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 2zew_1_B DATA FIRST_RESID 0 DATA SEQUENCE GSHMVNMVSN PGFEDGLDSW QDWQQDMSAV PEAAHNGALG LKIGGGKAAG DATA SEQUENCE GGQDIPLKPN TTYILGAWAK FDSKPAGTFD VVVQYHLKDA NNTYVQHILN DATA SEQUENCE FNETDWTYKQ LLFTTPDVFG STPQLALWKG DTSKANLYVD DVYLVEV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.822 174.900 -0.130 0.000 0.946 0 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 1 S N -0.306 115.330 115.700 -0.107 0.000 2.449 1 S HA 0.576 5.046 4.470 -0.000 0.000 0.310 1 S C -0.423 174.137 174.600 -0.066 0.000 1.096 1 S CA -0.741 57.410 58.200 -0.082 0.000 1.095 1 S CB 1.099 64.280 63.200 -0.032 0.000 1.007 1 S HN 0.635 nan 8.310 nan 0.000 0.474 2 H N 3.024 122.097 119.070 0.005 0.000 2.815 2 H HA 0.306 4.862 4.556 0.000 0.000 0.350 2 H C -0.308 175.027 175.328 0.012 0.000 1.080 2 H CA 0.270 56.326 56.048 0.014 0.000 1.433 2 H CB 0.661 30.436 29.762 0.020 0.000 1.432 2 H HN 0.645 nan 8.280 nan 0.000 0.592 3 M N 2.868 122.577 119.600 0.182 0.000 2.190 3 M HA 0.222 4.702 4.480 -0.000 0.000 0.312 3 M C -0.410 175.957 176.300 0.112 0.000 0.990 3 M CA -0.724 54.638 55.300 0.102 0.000 0.927 3 M CB 2.181 34.814 32.600 0.055 0.000 1.571 3 M HN 0.076 nan 8.290 nan 0.000 0.427 4 V N 2.878 122.842 119.914 0.082 0.000 2.508 4 V HA 0.152 4.272 4.120 -0.000 0.000 0.281 4 V C 0.206 176.367 176.094 0.112 0.000 1.041 4 V CA -0.408 61.934 62.300 0.069 0.000 1.016 4 V CB 0.795 32.642 31.823 0.039 0.000 0.984 4 V HN 0.771 nan 8.190 nan 0.000 0.478 5 N N 5.225 123.997 118.700 0.120 0.000 2.422 5 N HA 0.241 4.981 4.740 -0.000 0.000 0.264 5 N C 0.632 176.196 175.510 0.089 0.000 1.063 5 N CA -0.399 52.744 53.050 0.156 0.000 0.959 5 N CB 1.283 39.877 38.487 0.179 0.000 1.087 5 N HN 0.528 nan 8.380 nan 0.000 0.483 6 M N 1.814 121.474 119.600 0.099 0.000 2.558 6 M HA 0.071 4.551 4.480 -0.000 0.000 0.255 6 M C 0.121 176.410 176.300 -0.018 0.000 1.113 6 M CA 0.296 55.621 55.300 0.041 0.000 1.097 6 M CB -0.140 32.486 32.600 0.043 0.000 1.426 6 M HN 0.173 nan 8.290 nan 0.000 0.488 7 V N 1.544 121.453 119.914 -0.007 0.000 2.555 7 V HA 0.076 4.196 4.120 -0.000 0.000 0.286 7 V C 0.627 176.640 176.094 -0.135 0.000 1.044 7 V CA -0.275 61.977 62.300 -0.080 0.000 1.026 7 V CB 1.024 32.851 31.823 0.006 0.000 0.981 7 V HN 0.217 nan 8.190 nan 0.000 0.480 8 S N 4.274 119.823 115.700 -0.251 0.000 2.545 8 S HA 0.205 4.675 4.470 -0.000 0.000 0.275 8 S C 0.816 175.266 174.600 -0.251 0.000 1.299 8 S CA -0.264 57.793 58.200 -0.238 0.000 1.048 8 S CB 0.124 63.160 63.200 -0.272 0.000 0.938 8 S HN 0.972 nan 8.310 nan 0.000 0.496 9 N N 2.085 120.707 118.700 -0.131 0.000 2.705 9 N HA -0.111 4.629 4.740 -0.000 0.000 0.255 9 N C -1.743 173.722 175.510 -0.074 0.000 1.008 9 N CA 0.521 53.533 53.050 -0.063 0.000 0.742 9 N CB -0.323 38.172 38.487 0.013 0.000 0.906 9 N HN 0.373 nan 8.380 nan 0.000 0.541 10 P HA 0.063 nan 4.420 nan 0.000 0.229 10 P C 1.043 178.147 177.300 -0.326 0.000 1.160 10 P CA 1.396 64.410 63.100 -0.144 0.000 0.777 10 P CB -0.039 31.587 31.700 -0.124 0.000 0.814 11 G N -1.612 107.027 108.800 -0.269 0.000 3.453 11 G HA2 0.173 4.133 3.960 -0.000 0.000 0.263 11 G HA3 0.173 4.133 3.960 -0.000 0.000 0.263 11 G C 0.014 174.903 174.900 -0.019 0.000 1.060 11 G CA -0.435 44.587 45.100 -0.130 0.000 0.793 11 G HN -0.070 nan 8.290 nan 0.000 0.532 12 F N 0.023 120.003 119.950 0.050 0.000 3.069 12 F HA -0.215 4.312 4.527 -0.000 0.000 0.285 12 F C 1.533 177.338 175.800 0.008 0.000 0.827 12 F CA 0.751 58.762 58.000 0.018 0.000 1.108 12 F CB -1.492 37.454 39.000 -0.090 0.000 1.252 12 F HN 0.213 nan 8.300 nan 0.000 0.483 13 E N 0.192 120.435 120.200 0.073 0.000 2.274 13 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 13 E C 1.232 177.860 176.600 0.047 0.000 0.996 13 E CA 1.178 57.605 56.400 0.045 0.000 0.840 13 E CB -0.109 29.595 29.700 0.006 0.000 0.772 13 E HN 0.511 nan 8.360 nan 0.000 0.491 14 D N 0.252 120.688 120.400 0.061 0.000 2.460 14 D HA 0.193 4.833 4.640 -0.000 0.000 0.229 14 D C 1.099 177.458 176.300 0.099 0.000 1.170 14 D CA 0.545 54.582 54.000 0.061 0.000 0.827 14 D CB 0.484 41.310 40.800 0.043 0.000 0.973 14 D HN 0.119 nan 8.370 nan 0.000 0.496 15 G N 1.318 110.193 108.800 0.126 0.000 2.531 15 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.274 15 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.274 15 G C 0.571 175.613 174.900 0.236 0.000 1.159 15 G CA -0.122 45.061 45.100 0.138 0.000 0.969 15 G HN 0.331 nan 8.290 nan 0.000 0.554 16 L N 1.655 122.996 121.223 0.197 0.000 2.629 16 L HA 0.240 4.580 4.340 -0.000 0.000 0.230 16 L C 0.239 177.295 176.870 0.310 0.000 1.151 16 L CA -0.335 54.671 54.840 0.278 0.000 0.924 16 L CB -0.381 41.774 42.059 0.159 0.000 1.137 16 L HN 0.317 nan 8.230 nan 0.000 0.457 17 D N 0.420 120.951 120.400 0.219 0.000 2.525 17 D HA 0.003 4.643 4.640 -0.000 0.000 0.235 17 D C 1.106 177.461 176.300 0.091 0.000 1.137 17 D CA 0.606 54.681 54.000 0.125 0.000 0.868 17 D CB 0.810 41.651 40.800 0.067 0.000 1.180 17 D HN 0.038 nan 8.370 nan 0.000 0.465 18 S N -0.751 114.937 115.700 -0.020 0.000 2.857 18 S HA -0.236 4.234 4.470 -0.000 0.000 0.268 18 S C -0.166 174.224 174.600 -0.351 0.000 1.297 18 S CA 0.814 58.889 58.200 -0.209 0.000 1.280 18 S CB -1.556 61.445 63.200 -0.332 0.000 1.562 18 S HN 0.542 nan 8.310 nan 0.000 0.661 19 W N 2.331 123.636 121.300 0.008 0.000 2.475 19 W HA 0.584 5.244 4.660 -0.000 0.000 0.317 19 W C 0.298 176.791 176.519 -0.044 0.000 1.046 19 W CA -0.712 56.631 57.345 -0.004 0.000 1.215 19 W CB 0.636 30.138 29.460 0.070 0.000 1.335 19 W HN 0.086 nan 8.180 nan 0.000 0.471 20 Q N 2.042 121.910 119.800 0.114 0.000 2.314 20 Q HA 0.099 4.439 4.340 -0.000 0.000 0.258 20 Q C -0.597 175.280 176.000 -0.205 0.000 0.954 20 Q CA -0.070 55.730 55.803 -0.005 0.000 0.890 20 Q CB 1.031 29.805 28.738 0.062 0.000 1.210 20 Q HN 0.227 nan 8.270 nan 0.000 0.410 21 D N 1.846 122.201 120.400 -0.073 0.000 2.461 21 D HA 0.103 4.743 4.640 -0.000 0.000 0.240 21 D C -0.411 175.957 176.300 0.114 0.000 1.094 21 D CA -0.454 53.515 54.000 -0.051 0.000 0.868 21 D CB 0.421 41.238 40.800 0.029 0.000 1.062 21 D HN 0.563 nan 8.370 nan 0.000 0.530 22 W N 2.093 123.493 121.300 0.166 0.000 2.576 22 W HA 0.054 4.714 4.660 -0.000 0.000 0.270 22 W C 0.962 177.567 176.519 0.143 0.000 1.255 22 W CA 0.159 57.603 57.345 0.166 0.000 1.314 22 W CB -0.192 29.405 29.460 0.229 0.000 1.101 22 W HN 0.485 nan 8.180 nan 0.000 0.595 23 Q N -0.432 119.561 119.800 0.321 0.000 2.149 23 Q HA 0.108 4.448 4.340 -0.000 0.000 0.221 23 Q C 0.456 176.527 176.000 0.118 0.000 0.807 23 Q CA 0.105 56.032 55.803 0.206 0.000 1.000 23 Q CB 0.075 28.923 28.738 0.183 0.000 1.157 23 Q HN -0.027 nan 8.270 nan 0.000 0.487 24 Q N 0.437 120.300 119.800 0.105 0.000 2.451 24 Q HA -0.246 4.094 4.340 -0.000 0.000 0.305 24 Q C -0.699 175.317 176.000 0.026 0.000 1.345 24 Q CA 1.260 57.099 55.803 0.059 0.000 0.854 24 Q CB -1.344 27.430 28.738 0.059 0.000 1.162 24 Q HN 0.421 nan 8.270 nan 0.000 0.440 25 D N -0.555 119.850 120.400 0.008 0.000 2.599 25 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 25 D C -0.277 175.981 176.300 -0.069 0.000 1.313 25 D CA 0.067 54.051 54.000 -0.027 0.000 0.815 25 D CB 0.465 41.248 40.800 -0.029 0.000 1.077 25 D HN 0.193 nan 8.370 nan 0.000 0.492 26 M N 0.398 119.956 119.600 -0.071 0.000 2.465 26 M HA 0.462 4.942 4.480 -0.000 0.000 0.316 26 M C -0.843 175.393 176.300 -0.107 0.000 1.121 26 M CA -0.648 54.577 55.300 -0.124 0.000 0.934 26 M CB 2.400 34.919 32.600 -0.136 0.000 1.692 26 M HN 0.017 nan 8.290 nan 0.000 0.444 27 S N 1.166 116.778 115.700 -0.148 0.000 2.541 27 S HA 0.853 5.323 4.470 -0.000 0.000 0.271 27 S C -1.122 173.376 174.600 -0.169 0.000 1.133 27 S CA -1.062 57.068 58.200 -0.117 0.000 0.876 27 S CB 1.830 64.980 63.200 -0.083 0.000 1.105 27 S HN 0.818 nan 8.310 nan 0.000 0.470 28 A N 1.931 124.679 122.820 -0.119 0.000 2.260 28 A HA 0.747 5.067 4.320 -0.000 0.000 0.312 28 A C 0.095 177.622 177.584 -0.095 0.000 1.321 28 A CA -0.552 51.414 52.037 -0.119 0.000 0.928 28 A CB -0.397 18.594 19.000 -0.014 0.000 1.158 28 A HN 1.891 nan 8.150 nan 0.000 0.542 29 V N 0.631 120.465 119.914 -0.133 0.000 3.049 29 V HA 0.656 4.776 4.120 -0.000 0.000 0.309 29 V C -2.453 173.555 176.094 -0.143 0.000 1.148 29 V CA -1.838 60.388 62.300 -0.124 0.000 0.990 29 V CB 1.861 33.603 31.823 -0.134 0.000 1.039 29 V HN 0.471 nan 8.190 nan 0.000 0.430 30 P HA -0.101 nan 4.420 nan 0.000 0.221 30 P C 1.205 178.410 177.300 -0.159 0.000 1.150 30 P CA 1.589 64.621 63.100 -0.114 0.000 0.800 30 P CB 0.175 31.827 31.700 -0.081 0.000 0.787 31 E N 0.584 120.656 120.200 -0.214 0.000 2.265 31 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 31 E C 1.499 177.715 176.600 -0.640 0.000 0.996 31 E CA 1.290 57.504 56.400 -0.309 0.000 0.832 31 E CB -0.879 28.665 29.700 -0.259 0.000 0.756 31 E HN 0.200 nan 8.360 nan 0.000 0.491 32 A N 1.013 123.452 122.820 -0.636 0.000 2.308 32 A HA 0.506 4.826 4.320 -0.000 0.000 0.217 32 A C 1.190 178.754 177.584 -0.033 0.000 1.216 32 A CA 0.230 51.867 52.037 -0.667 0.000 0.864 32 A CB 0.057 18.746 19.000 -0.518 0.000 0.902 32 A HN 0.271 nan 8.150 nan 0.000 0.499 33 A N -0.460 122.322 122.820 -0.064 0.000 2.409 33 A HA 0.433 4.753 4.320 -0.000 0.000 0.267 33 A C 0.657 178.133 177.584 -0.181 0.000 1.127 33 A CA 0.303 52.294 52.037 -0.077 0.000 0.795 33 A CB -0.071 18.861 19.000 -0.115 0.000 1.061 33 A HN 0.647 nan 8.150 nan 0.000 0.502 34 H N 2.576 121.275 119.070 -0.618 0.000 2.439 34 H HA 0.211 4.767 4.556 -0.000 0.000 0.299 34 H C 0.429 175.336 175.328 -0.702 0.000 1.033 34 H CA 1.503 56.849 56.048 -1.172 0.000 1.348 34 H CB 0.242 28.900 29.762 -1.840 0.000 1.449 34 H HN 0.751 nan 8.280 nan 0.000 0.544 35 N N -0.626 117.751 118.700 -0.539 0.000 2.312 35 N HA 0.444 5.184 4.740 -0.000 0.000 0.296 35 N C -0.522 174.860 175.510 -0.212 0.000 1.193 35 N CA -0.369 52.438 53.050 -0.404 0.000 0.773 35 N CB 2.490 40.788 38.487 -0.316 0.000 1.435 35 N HN 0.579 nan 8.380 nan 0.000 0.484 36 G N 0.183 108.882 108.800 -0.169 0.000 2.601 36 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.252 36 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.252 36 G C 0.417 175.258 174.900 -0.099 0.000 1.294 36 G CA 0.126 45.163 45.100 -0.105 0.000 0.912 36 G HN 0.748 nan 8.290 nan 0.000 0.574 37 A N -1.098 121.683 122.820 -0.064 0.000 2.147 37 A HA 0.689 5.009 4.320 -0.000 0.000 0.211 37 A C 1.001 178.553 177.584 -0.054 0.000 1.160 37 A CA 1.451 53.453 52.037 -0.058 0.000 0.781 37 A CB 0.025 19.001 19.000 -0.041 0.000 0.842 37 A HN 1.010 nan 8.150 nan 0.000 0.475 38 L N -1.932 119.270 121.223 -0.035 0.000 2.393 38 L HA 0.726 5.066 4.340 -0.000 0.000 0.260 38 L C 0.170 177.041 176.870 0.002 0.000 1.002 38 L CA -0.711 54.114 54.840 -0.024 0.000 0.818 38 L CB 2.332 44.400 42.059 0.015 0.000 1.369 38 L HN 0.195 nan 8.230 nan 0.000 0.412 39 G N 0.523 109.290 108.800 -0.054 0.000 2.798 39 G HA2 0.611 4.571 3.960 -0.000 0.000 0.286 39 G HA3 0.611 4.571 3.960 -0.000 0.000 0.286 39 G C -2.135 172.558 174.900 -0.345 0.000 1.389 39 G CA -0.683 44.376 45.100 -0.068 0.000 0.894 39 G HN 0.335 nan 8.290 nan 0.000 0.488 40 L N 0.399 121.169 121.223 -0.754 0.000 2.276 40 L HA 0.605 4.945 4.340 -0.000 0.000 0.286 40 L C 0.307 176.874 176.870 -0.504 0.000 1.061 40 L CA -0.615 53.657 54.840 -0.947 0.000 0.807 40 L CB 1.039 42.030 42.059 -1.780 0.000 1.177 40 L HN 0.457 nan 8.230 nan 0.000 0.429 41 K N 6.231 126.424 120.400 -0.345 0.000 2.213 41 K HA 0.509 4.829 4.320 -0.000 0.000 0.270 41 K C -1.242 175.217 176.600 -0.236 0.000 1.002 41 K CA -0.500 55.681 56.287 -0.175 0.000 0.868 41 K CB 0.733 33.197 32.500 -0.060 0.000 1.093 41 K HN 0.706 nan 8.250 nan 0.000 0.454 42 I N 3.725 124.130 120.570 -0.275 0.000 2.330 42 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 42 I C 0.754 176.760 176.117 -0.186 0.000 1.001 42 I CA -0.900 60.253 61.300 -0.244 0.000 1.193 42 I CB 1.699 39.523 38.000 -0.293 0.000 1.345 42 I HN 0.712 nan 8.210 nan 0.000 0.461 43 G N 4.233 112.958 108.800 -0.126 0.000 2.442 43 G HA2 0.412 4.372 3.960 -0.000 0.000 0.249 43 G HA3 0.412 4.372 3.960 -0.000 0.000 0.249 43 G C 0.459 175.310 174.900 -0.081 0.000 1.263 43 G CA -0.272 44.775 45.100 -0.089 0.000 0.846 43 G HN 0.760 nan 8.290 nan 0.000 0.555 44 G N -0.801 107.961 108.800 -0.064 0.000 2.684 44 G HA2 0.521 4.481 3.960 -0.000 0.000 0.255 44 G HA3 0.521 4.481 3.960 -0.000 0.000 0.255 44 G C 1.140 176.016 174.900 -0.040 0.000 1.219 44 G CA 0.347 45.420 45.100 -0.045 0.000 0.901 44 G HN 1.951 nan 8.290 nan 0.000 0.548 45 G N -1.270 107.509 108.800 -0.036 0.000 2.238 45 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 45 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 45 G C 0.240 175.125 174.900 -0.024 0.000 0.996 45 G CA 0.867 45.949 45.100 -0.029 0.000 0.632 45 G HN 1.447 nan 8.290 nan 0.000 0.503 46 K N -0.977 119.402 120.400 -0.034 0.000 2.597 46 K HA 0.777 5.097 4.320 -0.000 0.000 0.282 46 K C -0.331 176.225 176.600 -0.074 0.000 0.975 46 K CA -0.426 55.844 56.287 -0.028 0.000 0.867 46 K CB 1.093 33.588 32.500 -0.008 0.000 1.465 46 K HN 1.276 nan 8.250 nan 0.000 0.417 47 A N 0.893 123.670 122.820 -0.072 0.000 2.450 47 A HA 0.638 4.958 4.320 -0.000 0.000 0.255 47 A C -0.280 177.083 177.584 -0.369 0.000 1.096 47 A CA 0.419 52.315 52.037 -0.236 0.000 0.778 47 A CB -0.145 18.839 19.000 -0.027 0.000 1.031 47 A HN 1.028 nan 8.150 nan 0.000 0.494 48 A N 1.425 123.806 122.820 -0.732 0.000 2.608 48 A HA 0.924 5.244 4.320 -0.000 0.000 0.292 48 A C -0.073 177.208 177.584 -0.506 0.000 1.066 48 A CA 0.109 51.866 52.037 -0.465 0.000 0.676 48 A CB 0.940 19.846 19.000 -0.157 0.000 1.277 48 A HN 2.523 nan 8.150 nan 0.000 0.413 49 G N -1.292 107.532 108.800 0.040 0.000 2.364 49 G HA2 0.845 4.805 3.960 -0.000 0.000 0.286 49 G HA3 0.845 4.805 3.960 -0.000 0.000 0.286 49 G C -0.241 174.691 174.900 0.055 0.000 1.241 49 G CA 0.448 45.647 45.100 0.166 0.000 0.887 49 G HN 2.257 nan 8.290 nan 0.000 0.484 50 G N -2.387 106.218 108.800 -0.324 0.000 2.554 50 G HA2 0.946 4.906 3.960 -0.000 0.000 0.306 50 G HA3 0.946 4.906 3.960 -0.000 0.000 0.306 50 G C -0.375 173.959 174.900 -0.943 0.000 1.320 50 G CA 0.556 44.994 45.100 -1.103 0.000 0.800 50 G HN 2.131 nan 8.290 nan 0.000 0.481 51 G N -1.408 107.059 108.800 -0.555 0.000 2.430 51 G HA2 0.704 4.664 3.960 -0.000 0.000 0.300 51 G HA3 0.704 4.664 3.960 -0.000 0.000 0.300 51 G C -1.651 173.338 174.900 0.149 0.000 1.330 51 G CA 0.210 45.355 45.100 0.075 0.000 0.813 51 G HN 1.299 nan 8.290 nan 0.000 0.487 52 Q N -0.136 119.712 119.800 0.080 0.000 2.340 52 Q HA 0.558 4.898 4.340 -0.000 0.000 0.276 52 Q C -1.927 174.060 176.000 -0.021 0.000 1.048 52 Q CA -1.012 54.725 55.803 -0.110 0.000 0.832 52 Q CB 2.643 31.060 28.738 -0.535 0.000 1.373 52 Q HN 0.317 nan 8.270 nan 0.000 0.409 53 D N 2.900 123.293 120.400 -0.012 0.000 2.308 53 D HA 0.410 5.050 4.640 -0.000 0.000 0.251 53 D C -0.461 175.800 176.300 -0.065 0.000 1.127 53 D CA 0.185 54.185 54.000 0.000 0.000 0.876 53 D CB 1.033 41.844 40.800 0.019 0.000 1.176 53 D HN 0.491 nan 8.370 nan 0.000 0.446 54 I N 3.496 124.024 120.570 -0.071 0.000 2.517 54 I HA 0.176 4.346 4.170 -0.000 0.000 0.280 54 I C -2.480 173.543 176.117 -0.156 0.000 1.061 54 I CA -2.048 59.187 61.300 -0.109 0.000 1.091 54 I CB 2.145 40.082 38.000 -0.106 0.000 1.205 54 I HN -0.087 nan 8.210 nan 0.000 0.459 55 P HA 0.200 nan 4.420 nan 0.000 0.265 55 P C -0.797 176.363 177.300 -0.233 0.000 1.193 55 P CA 0.287 63.252 63.100 -0.225 0.000 0.765 55 P CB 0.612 32.225 31.700 -0.145 0.000 0.823 56 L N 2.429 123.434 121.223 -0.362 0.000 2.323 56 L HA 0.482 4.822 4.340 -0.000 0.000 0.265 56 L C 0.547 177.425 176.870 0.015 0.000 1.012 56 L CA -1.207 53.513 54.840 -0.200 0.000 0.820 56 L CB 1.797 43.674 42.059 -0.304 0.000 1.334 56 L HN 0.198 nan 8.230 nan 0.000 0.427 57 K N 2.021 122.582 120.400 0.269 0.000 2.237 57 K HA 0.301 4.621 4.320 -0.000 0.000 0.270 57 K C -2.361 174.482 176.600 0.404 0.000 1.015 57 K CA -1.445 55.011 56.287 0.282 0.000 0.949 57 K CB 0.544 33.164 32.500 0.200 0.000 0.976 57 K HN 0.267 nan 8.250 nan 0.000 0.472 58 P HA 0.029 nan 4.420 nan 0.000 0.274 58 P C -1.043 176.297 177.300 0.067 0.000 1.237 58 P CA -0.182 63.005 63.100 0.146 0.000 0.793 58 P CB 0.228 31.964 31.700 0.060 0.000 0.977 59 N N -2.067 116.633 118.700 0.000 0.000 2.716 59 N HA -0.128 4.612 4.740 -0.000 0.000 0.250 59 N C -0.834 174.667 175.510 -0.014 0.000 1.033 59 N CA 0.890 53.936 53.050 -0.008 0.000 0.727 59 N CB -1.581 36.897 38.487 -0.015 0.000 0.950 59 N HN 0.443 nan 8.380 nan 0.000 0.541 60 T N -0.245 114.308 114.554 -0.001 0.000 2.886 60 T HA 0.410 4.760 4.350 -0.000 0.000 0.292 60 T C 0.055 174.613 174.700 -0.237 0.000 1.012 60 T CA -0.550 61.470 62.100 -0.132 0.000 0.982 60 T CB 1.859 70.642 68.868 -0.142 0.000 1.018 60 T HN -0.050 nan 8.240 nan 0.000 0.451 61 T N 3.225 117.563 114.554 -0.360 0.000 2.806 61 T HA 0.546 4.896 4.350 -0.000 0.000 0.290 61 T C -1.049 173.274 174.700 -0.629 0.000 0.966 61 T CA -0.228 61.644 62.100 -0.380 0.000 1.060 61 T CB 0.174 68.903 68.868 -0.232 0.000 0.927 61 T HN 0.393 nan 8.240 nan 0.000 0.485 62 Y N 1.244 121.215 120.300 -0.548 0.000 2.485 62 Y HA 0.562 5.112 4.550 0.000 0.000 0.345 62 Y C 0.181 175.867 175.900 -0.357 0.000 0.998 62 Y CA -1.256 56.557 58.100 -0.478 0.000 1.059 62 Y CB 1.272 39.342 38.460 -0.650 0.000 1.234 62 Y HN 0.485 nan 8.280 nan 0.000 0.461 63 I N 4.047 124.643 120.570 0.042 0.000 2.331 63 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 63 I C -0.966 175.290 176.117 0.231 0.000 0.998 63 I CA -0.605 60.758 61.300 0.106 0.000 1.267 63 I CB 1.080 39.132 38.000 0.087 0.000 1.386 63 I HN 0.296 nan 8.210 nan 0.000 0.476 64 L N 6.986 128.377 121.223 0.279 0.000 2.287 64 L HA 0.864 5.204 4.340 -0.000 0.000 0.287 64 L C -0.107 176.904 176.870 0.236 0.000 1.022 64 L CA 0.280 55.311 54.840 0.319 0.000 0.814 64 L CB 1.196 43.479 42.059 0.373 0.000 1.217 64 L HN 0.639 nan 8.230 nan 0.000 0.420 65 G N 3.166 112.142 108.800 0.293 0.000 2.690 65 G HA2 0.907 4.867 3.960 -0.000 0.000 0.291 65 G HA3 0.907 4.867 3.960 -0.000 0.000 0.291 65 G C -1.983 173.094 174.900 0.296 0.000 1.403 65 G CA -0.177 45.029 45.100 0.176 0.000 0.864 65 G HN 1.038 nan 8.290 nan 0.000 0.480 66 A N -0.673 122.194 122.820 0.079 0.000 2.608 66 A HA 0.710 5.030 4.320 -0.000 0.000 0.292 66 A C -2.300 175.368 177.584 0.140 0.000 1.066 66 A CA -0.792 51.398 52.037 0.255 0.000 0.676 66 A CB 0.761 19.896 19.000 0.225 0.000 1.277 66 A HN 0.714 nan 8.150 nan 0.000 0.413 67 W N 0.453 121.906 121.300 0.256 0.000 2.469 67 W HA 0.672 5.332 4.660 -0.000 0.000 0.320 67 W C 0.317 176.933 176.519 0.163 0.000 1.086 67 W CA 0.717 58.194 57.345 0.220 0.000 1.211 67 W CB 2.141 31.541 29.460 -0.099 0.000 1.298 67 W HN 1.174 nan 8.180 nan 0.000 0.525 68 A N 3.202 126.214 122.820 0.321 0.000 2.606 68 A HA 0.910 5.230 4.320 -0.000 0.000 0.293 68 A C -1.305 176.152 177.584 -0.211 0.000 1.082 68 A CA -1.096 50.861 52.037 -0.132 0.000 0.685 68 A CB 1.965 20.494 19.000 -0.785 0.000 1.284 68 A HN 0.612 nan 8.150 nan 0.000 0.408 69 K N 0.186 120.200 120.400 -0.643 0.000 2.562 69 K HA 0.683 5.003 4.320 -0.000 0.000 0.267 69 K C -1.839 174.335 176.600 -0.709 0.000 0.938 69 K CA -0.653 55.295 56.287 -0.565 0.000 0.840 69 K CB 1.114 33.165 32.500 -0.748 0.000 1.390 69 K HN 0.316 nan 8.250 nan 0.000 0.428 70 F N 1.970 121.675 119.950 -0.410 0.000 2.377 70 F HA 0.138 4.665 4.527 -0.000 0.000 0.328 70 F C 1.269 176.779 175.800 -0.483 0.000 1.094 70 F CA -0.132 57.600 58.000 -0.448 0.000 1.093 70 F CB 1.183 40.028 39.000 -0.258 0.000 1.214 70 F HN 0.842 nan 8.300 nan 0.000 0.518 71 D N -0.669 119.521 120.400 -0.351 0.000 2.340 71 D HA 0.069 4.709 4.640 -0.000 0.000 0.220 71 D C 0.099 176.319 176.300 -0.132 0.000 1.039 71 D CA 0.340 54.157 54.000 -0.304 0.000 0.866 71 D CB 0.433 41.002 40.800 -0.385 0.000 0.913 71 D HN 0.236 nan 8.370 nan 0.000 0.523 72 S N -1.072 114.578 115.700 -0.084 0.000 2.567 72 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 72 S C -1.477 173.059 174.600 -0.108 0.000 1.152 72 S CA -1.051 57.102 58.200 -0.078 0.000 0.835 72 S CB 1.247 64.399 63.200 -0.080 0.000 1.115 72 S HN 0.100 nan 8.310 nan 0.000 0.459 73 K N 2.762 123.093 120.400 -0.114 0.000 2.436 73 K HA 0.251 4.571 4.320 -0.000 0.000 0.282 73 K C -2.148 174.293 176.600 -0.265 0.000 1.044 73 K CA -0.987 55.204 56.287 -0.159 0.000 1.028 73 K CB 0.282 32.718 32.500 -0.106 0.000 0.919 73 K HN 0.368 nan 8.250 nan 0.000 0.474 74 P HA 0.134 nan 4.420 nan 0.000 0.281 74 P C -0.554 176.551 177.300 -0.324 0.000 1.264 74 P CA -0.371 62.383 63.100 -0.578 0.000 0.824 74 P CB 1.629 32.573 31.700 -1.260 0.000 1.092 75 A N 1.403 124.075 122.820 -0.246 0.000 1.935 75 A HA 0.290 4.610 4.320 -0.000 0.000 0.214 75 A C 1.408 178.919 177.584 -0.121 0.000 1.178 75 A CA 1.695 53.645 52.037 -0.146 0.000 0.640 75 A CB -1.047 17.893 19.000 -0.100 0.000 0.825 75 A HN 0.651 nan 8.150 nan 0.000 0.447 76 G N -1.365 107.354 108.800 -0.136 0.000 3.194 76 G HA2 0.500 4.460 3.960 -0.000 0.000 0.160 76 G HA3 0.500 4.460 3.960 -0.000 0.000 0.160 76 G C -0.045 174.830 174.900 -0.041 0.000 1.267 76 G CA 0.569 45.636 45.100 -0.055 0.000 0.962 76 G HN 0.761 nan 8.290 nan 0.000 0.612 77 T N -2.909 111.701 114.554 0.094 0.000 2.887 77 T HA 0.625 4.975 4.350 -0.000 0.000 0.292 77 T C -1.526 173.454 174.700 0.466 0.000 1.087 77 T CA -0.649 61.607 62.100 0.260 0.000 1.009 77 T CB 2.147 71.135 68.868 0.200 0.000 1.203 77 T HN 0.578 nan 8.240 nan 0.000 0.518 78 F N 1.434 121.646 119.950 0.436 0.000 2.436 78 F HA 0.642 5.169 4.527 -0.000 0.000 0.340 78 F C -1.298 174.677 175.800 0.292 0.000 1.113 78 F CA -1.142 56.995 58.000 0.229 0.000 1.022 78 F CB 1.131 40.079 39.000 -0.087 0.000 1.128 78 F HN 0.520 nan 8.300 nan 0.000 0.466 79 D N 5.398 125.507 120.400 -0.486 0.000 2.375 79 D HA 0.401 5.041 4.640 -0.000 0.000 0.247 79 D C -0.961 175.026 176.300 -0.521 0.000 1.061 79 D CA -0.177 53.651 54.000 -0.287 0.000 0.834 79 D CB 2.478 43.295 40.800 0.030 0.000 1.247 79 D HN 0.271 nan 8.370 nan 0.000 0.489 80 V N 2.314 122.072 119.914 -0.260 0.000 2.370 80 V HA 0.468 4.588 4.120 -0.000 0.000 0.283 80 V C 0.009 176.118 176.094 0.026 0.000 1.023 80 V CA -0.591 61.653 62.300 -0.093 0.000 0.857 80 V CB 1.684 33.553 31.823 0.077 0.000 0.985 80 V HN 0.304 nan 8.190 nan 0.000 0.443 81 V N 5.267 125.218 119.914 0.061 0.000 2.709 81 V HA 0.534 4.654 4.120 -0.000 0.000 0.308 81 V C -0.452 175.669 176.094 0.044 0.000 1.062 81 V CA -0.733 61.584 62.300 0.028 0.000 0.901 81 V CB 2.316 34.147 31.823 0.013 0.000 1.003 81 V HN 0.529 nan 8.190 nan 0.000 0.425 82 V N 4.971 124.864 119.914 -0.035 0.000 2.417 82 V HA 0.577 4.697 4.120 -0.000 0.000 0.291 82 V C -0.273 175.699 176.094 -0.204 0.000 1.024 82 V CA -0.364 61.907 62.300 -0.047 0.000 0.861 82 V CB 1.592 33.361 31.823 -0.091 0.000 0.985 82 V HN 1.039 nan 8.190 nan 0.000 0.436 83 Q N 5.298 125.004 119.800 -0.157 0.000 2.359 83 Q HA 0.810 5.150 4.340 -0.000 0.000 0.274 83 Q C -1.709 174.143 176.000 -0.246 0.000 1.074 83 Q CA -0.888 54.632 55.803 -0.470 0.000 0.810 83 Q CB 2.938 31.417 28.738 -0.431 0.000 1.342 83 Q HN 0.756 nan 8.270 nan 0.000 0.427 84 Y N -2.643 117.403 120.300 -0.423 0.000 2.702 84 Y HA 0.492 5.041 4.550 -0.000 0.000 0.336 84 Y C -1.575 174.223 175.900 -0.170 0.000 1.203 84 Y CA -1.289 56.748 58.100 -0.104 0.000 1.072 84 Y CB 0.695 39.234 38.460 0.131 0.000 1.327 84 Y HN 0.726 nan 8.280 nan 0.000 0.456 85 H N 1.399 120.700 119.070 0.386 0.000 2.511 85 H HA 0.591 5.147 4.556 0.000 0.000 0.346 85 H C -0.195 175.337 175.328 0.340 0.000 1.128 85 H CA -0.483 55.755 56.048 0.317 0.000 1.342 85 H CB 1.010 30.933 29.762 0.268 0.000 1.470 85 H HN 0.594 nan 8.280 nan 0.000 0.546 86 L N 1.528 122.952 121.223 0.335 0.000 2.456 86 L HA 0.213 4.553 4.340 -0.000 0.000 0.257 86 L C 0.685 177.668 176.870 0.188 0.000 1.162 86 L CA -0.557 54.423 54.840 0.233 0.000 0.808 86 L CB 0.477 42.620 42.059 0.141 0.000 1.136 86 L HN 0.509 nan 8.230 nan 0.000 0.466 87 K N 1.390 121.860 120.400 0.116 0.000 2.778 87 K HA 0.122 4.442 4.320 -0.000 0.000 0.238 87 K C -0.822 175.812 176.600 0.057 0.000 1.233 87 K CA -0.312 56.025 56.287 0.084 0.000 1.195 87 K CB -0.389 32.150 32.500 0.065 0.000 1.743 87 K HN 0.538 nan 8.250 nan 0.000 0.418 88 D N -0.884 119.554 120.400 0.063 0.000 2.592 88 D HA 0.270 4.910 4.640 -0.000 0.000 0.259 88 D C 0.981 177.303 176.300 0.038 0.000 1.144 88 D CA -0.538 53.488 54.000 0.044 0.000 1.080 88 D CB 0.442 41.267 40.800 0.043 0.000 1.225 88 D HN -0.021 nan 8.370 nan 0.000 0.619 89 A N -0.080 122.757 122.820 0.028 0.000 1.948 89 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 89 A C 1.537 179.134 177.584 0.022 0.000 1.177 89 A CA 1.705 53.754 52.037 0.021 0.000 0.636 89 A CB -0.789 18.220 19.000 0.015 0.000 0.815 89 A HN 0.561 nan 8.150 nan 0.000 0.449 90 N N -0.616 118.103 118.700 0.032 0.000 2.299 90 N HA 0.013 4.753 4.740 -0.000 0.000 0.187 90 N C -0.437 175.106 175.510 0.056 0.000 1.099 90 N CA 0.496 53.567 53.050 0.035 0.000 0.867 90 N CB -0.422 38.086 38.487 0.035 0.000 0.974 90 N HN 0.603 nan 8.380 nan 0.000 0.477 91 N N 0.296 119.041 118.700 0.075 0.000 2.696 91 N HA -0.155 4.585 4.740 -0.000 0.000 0.256 91 N C -1.091 174.560 175.510 0.234 0.000 1.031 91 N CA 0.478 53.612 53.050 0.140 0.000 0.730 91 N CB -1.286 37.238 38.487 0.062 0.000 0.894 91 N HN 0.070 nan 8.380 nan 0.000 0.544 92 T N 0.986 115.634 114.554 0.157 0.000 2.905 92 T HA -0.117 4.233 4.350 -0.000 0.000 0.299 92 T C 0.023 174.814 174.700 0.152 0.000 1.024 92 T CA 0.306 62.480 62.100 0.123 0.000 1.151 92 T CB 0.252 69.153 68.868 0.055 0.000 0.987 92 T HN 0.206 nan 8.240 nan 0.000 0.535 93 Y N 3.869 124.118 120.300 -0.085 0.000 2.326 93 Y HA 0.496 5.046 4.550 0.000 0.000 0.337 93 Y C -0.459 175.249 175.900 -0.320 0.000 1.023 93 Y CA -0.972 56.950 58.100 -0.296 0.000 1.143 93 Y CB 0.743 38.995 38.460 -0.345 0.000 1.183 93 Y HN 0.384 nan 8.280 nan 0.000 0.485 94 V N 6.387 125.798 119.914 -0.839 0.000 2.680 94 V HA 0.465 4.585 4.120 -0.000 0.000 0.309 94 V C -0.990 174.398 176.094 -1.176 0.000 1.052 94 V CA -0.843 60.942 62.300 -0.858 0.000 0.908 94 V CB 1.955 33.301 31.823 -0.795 0.000 1.001 94 V HN 0.698 nan 8.190 nan 0.000 0.431 95 Q N 3.210 122.463 119.800 -0.912 0.000 2.323 95 Q HA 0.508 4.848 4.340 -0.000 0.000 0.271 95 Q C -1.489 174.080 176.000 -0.720 0.000 1.048 95 Q CA -0.754 54.581 55.803 -0.780 0.000 0.792 95 Q CB 2.510 30.959 28.738 -0.482 0.000 1.280 95 Q HN 0.726 nan 8.270 nan 0.000 0.441 96 H N 3.021 121.856 119.070 -0.393 0.000 2.581 96 H HA 0.452 5.008 4.556 0.000 0.000 0.308 96 H C -0.580 174.639 175.328 -0.181 0.000 1.040 96 H CA -0.232 55.641 56.048 -0.292 0.000 1.231 96 H CB 0.700 30.176 29.762 -0.477 0.000 1.396 96 H HN 0.492 nan 8.280 nan 0.000 0.467 97 I N 4.631 125.186 120.570 -0.025 0.000 2.436 97 I HA 0.212 4.382 4.170 -0.000 0.000 0.289 97 I C -0.251 175.854 176.117 -0.019 0.000 1.010 97 I CA -0.549 60.734 61.300 -0.029 0.000 1.098 97 I CB 2.109 40.079 38.000 -0.050 0.000 1.266 97 I HN 0.242 nan 8.210 nan 0.000 0.434 98 L N 6.402 127.617 121.223 -0.013 0.000 2.295 98 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 98 L C -0.312 176.512 176.870 -0.077 0.000 1.035 98 L CA -0.590 54.203 54.840 -0.078 0.000 0.806 98 L CB 0.942 42.975 42.059 -0.043 0.000 1.214 98 L HN 0.557 nan 8.230 nan 0.000 0.426 99 N N 3.303 121.902 118.700 -0.168 0.000 2.400 99 N HA 0.526 5.266 4.740 -0.000 0.000 0.288 99 N C -1.207 174.204 175.510 -0.167 0.000 1.024 99 N CA -0.264 52.750 53.050 -0.059 0.000 0.894 99 N CB 1.989 40.460 38.487 -0.026 0.000 1.173 99 N HN 0.267 nan 8.380 nan 0.000 0.487 100 F N 1.058 121.080 119.950 0.121 0.000 2.532 100 F HA 0.331 4.858 4.527 -0.000 0.000 0.321 100 F C 0.971 176.960 175.800 0.314 0.000 1.089 100 F CA -0.856 57.266 58.000 0.204 0.000 0.926 100 F CB 1.559 40.730 39.000 0.285 0.000 1.168 100 F HN 0.431 nan 8.300 nan 0.000 0.459 101 N N -0.445 118.502 118.700 0.412 0.000 2.217 101 N HA 0.110 4.850 4.740 -0.000 0.000 0.239 101 N C -0.795 174.870 175.510 0.258 0.000 1.330 101 N CA -0.288 52.953 53.050 0.319 0.000 0.838 101 N CB -0.096 38.445 38.487 0.090 0.000 1.287 101 N HN 0.395 nan 8.380 nan 0.000 0.498 102 E N 0.033 120.421 120.200 0.314 0.000 2.349 102 E HA 0.319 4.669 4.350 -0.000 0.000 0.265 102 E C 0.768 177.468 176.600 0.167 0.000 1.064 102 E CA -0.045 56.475 56.400 0.201 0.000 0.886 102 E CB 1.092 30.916 29.700 0.207 0.000 1.036 102 E HN 0.338 nan 8.360 nan 0.000 0.413 103 T N -2.484 112.119 114.554 0.082 0.000 3.092 103 T HA 0.217 4.567 4.350 -0.000 0.000 0.258 103 T C -0.184 174.505 174.700 -0.018 0.000 1.031 103 T CA -0.471 61.638 62.100 0.014 0.000 0.925 103 T CB 0.090 68.959 68.868 0.000 0.000 1.036 103 T HN 0.158 nan 8.240 nan 0.000 0.544 104 D N 0.438 120.862 120.400 0.040 0.000 2.433 104 D HA 0.264 4.904 4.640 -0.000 0.000 0.236 104 D C -0.750 175.646 176.300 0.159 0.000 1.026 104 D CA -0.723 53.328 54.000 0.085 0.000 0.884 104 D CB 1.092 41.987 40.800 0.159 0.000 1.384 104 D HN 0.318 nan 8.370 nan 0.000 0.477 105 W N 1.075 122.521 121.300 0.243 0.000 2.443 105 W HA 0.076 4.736 4.660 -0.000 0.000 0.335 105 W C 0.464 177.276 176.519 0.487 0.000 1.382 105 W CA 0.543 58.097 57.345 0.349 0.000 1.305 105 W CB 0.293 29.953 29.460 0.333 0.000 1.283 105 W HN -0.052 nan 8.180 nan 0.000 0.567 106 T N 4.176 119.188 114.554 0.764 0.000 2.921 106 T HA 0.207 4.557 4.350 -0.000 0.000 0.297 106 T C -1.612 173.266 174.700 0.296 0.000 1.013 106 T CA -0.622 61.770 62.100 0.488 0.000 0.990 106 T CB 1.043 70.143 68.868 0.388 0.000 1.023 106 T HN 0.169 nan 8.240 nan 0.000 0.447 107 Y N 2.825 122.885 120.300 -0.400 0.000 2.342 107 Y HA 0.640 5.190 4.550 0.000 0.000 0.334 107 Y C -0.227 175.535 175.900 -0.229 0.000 1.067 107 Y CA -0.536 57.140 58.100 -0.707 0.000 1.128 107 Y CB 0.801 38.344 38.460 -1.529 0.000 1.200 107 Y HN 0.477 nan 8.280 nan 0.000 0.464 108 K N 5.286 125.212 120.400 -0.790 0.000 2.477 108 K HA 0.425 4.745 4.320 -0.000 0.000 0.255 108 K C -1.608 174.558 176.600 -0.722 0.000 0.952 108 K CA -1.119 54.794 56.287 -0.623 0.000 0.826 108 K CB 2.749 34.867 32.500 -0.636 0.000 1.331 108 K HN 0.747 nan 8.250 nan 0.000 0.437 109 Q N 1.338 120.930 119.800 -0.345 0.000 2.462 109 Q HA 0.666 5.006 4.340 -0.000 0.000 0.285 109 Q C -1.539 174.443 176.000 -0.029 0.000 1.035 109 Q CA -1.189 54.532 55.803 -0.137 0.000 0.799 109 Q CB 1.622 30.369 28.738 0.016 0.000 1.452 109 Q HN 0.461 nan 8.270 nan 0.000 0.404 110 L N -1.154 120.097 121.223 0.047 0.000 2.359 110 L HA 0.830 5.170 4.340 -0.000 0.000 0.256 110 L C -1.706 175.242 176.870 0.130 0.000 1.026 110 L CA -1.067 53.820 54.840 0.078 0.000 0.828 110 L CB 1.333 43.444 42.059 0.087 0.000 1.406 110 L HN 0.626 nan 8.230 nan 0.000 0.413 111 L N 1.664 122.952 121.223 0.109 0.000 2.342 111 L HA 0.827 5.167 4.340 -0.000 0.000 0.271 111 L C -0.684 176.264 176.870 0.129 0.000 1.008 111 L CA -0.031 54.853 54.840 0.073 0.000 0.818 111 L CB 1.810 43.870 42.059 0.001 0.000 1.296 111 L HN 0.782 nan 8.230 nan 0.000 0.427 112 F N -1.597 118.316 119.950 -0.062 0.000 2.645 112 F HA 0.842 5.369 4.527 0.000 0.000 0.310 112 F C -0.710 175.069 175.800 -0.035 0.000 1.102 112 F CA -0.718 57.184 58.000 -0.163 0.000 0.952 112 F CB 1.698 40.295 39.000 -0.672 0.000 1.326 112 F HN 0.253 nan 8.300 nan 0.000 0.456 113 T N 1.204 115.815 114.554 0.094 0.000 2.807 113 T HA 0.491 4.841 4.350 -0.000 0.000 0.279 113 T C -0.203 174.642 174.700 0.241 0.000 0.993 113 T CA -0.617 61.519 62.100 0.061 0.000 0.970 113 T CB 1.347 70.232 68.868 0.028 0.000 0.950 113 T HN 0.905 nan 8.240 nan 0.000 0.441 114 T N 2.572 117.266 114.554 0.234 0.000 2.860 114 T HA 0.435 4.785 4.350 -0.000 0.000 0.299 114 T C -2.282 172.407 174.700 -0.018 0.000 1.045 114 T CA -1.468 60.758 62.100 0.210 0.000 1.071 114 T CB 0.338 69.381 68.868 0.291 0.000 0.985 114 T HN 0.267 nan 8.240 nan 0.000 0.537 115 P HA 0.217 nan 4.420 nan 0.000 0.277 115 P C 0.313 177.422 177.300 -0.319 0.000 1.276 115 P CA -0.231 62.731 63.100 -0.230 0.000 0.788 115 P CB 0.610 32.167 31.700 -0.239 0.000 1.114 116 D N -1.302 118.981 120.400 -0.195 0.000 2.224 116 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 116 D C 0.042 176.240 176.300 -0.171 0.000 0.965 116 D CA 1.125 55.041 54.000 -0.140 0.000 0.852 116 D CB 0.156 40.915 40.800 -0.069 0.000 0.947 116 D HN 0.031 nan 8.370 nan 0.000 0.494 117 V N 0.114 119.884 119.914 -0.240 0.000 2.888 117 V HA 0.364 4.484 4.120 -0.000 0.000 0.309 117 V C -0.873 175.055 176.094 -0.277 0.000 1.114 117 V CA -0.977 61.226 62.300 -0.160 0.000 0.940 117 V CB 1.965 33.769 31.823 -0.031 0.000 1.021 117 V HN -0.113 nan 8.190 nan 0.000 0.426 118 F N 1.095 121.056 119.950 0.018 0.000 2.422 118 F HA 0.630 5.157 4.527 -0.000 0.000 0.333 118 F C 1.387 177.236 175.800 0.081 0.000 1.095 118 F CA -0.066 57.953 58.000 0.032 0.000 1.038 118 F CB 1.874 40.860 39.000 -0.023 0.000 1.156 118 F HN 0.611 nan 8.300 nan 0.000 0.483 119 G N 0.281 109.279 108.800 0.331 0.000 2.603 119 G HA2 0.234 4.194 3.960 -0.000 0.000 0.214 119 G HA3 0.234 4.194 3.960 -0.000 0.000 0.214 119 G C -0.037 175.008 174.900 0.242 0.000 1.140 119 G CA 0.637 45.886 45.100 0.249 0.000 0.800 119 G HN 0.622 nan 8.290 nan 0.000 0.533 120 S N -1.680 114.224 115.700 0.339 0.000 2.625 120 S HA 0.494 4.964 4.470 -0.000 0.000 0.271 120 S C -0.842 173.878 174.600 0.199 0.000 1.161 120 S CA -0.609 57.750 58.200 0.265 0.000 0.820 120 S CB 1.351 64.785 63.200 0.391 0.000 1.137 120 S HN -0.067 nan 8.310 nan 0.000 0.470 121 T N 3.742 118.351 114.554 0.092 0.000 2.799 121 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 121 T C -2.476 172.234 174.700 0.017 0.000 0.947 121 T CA -0.204 61.874 62.100 -0.035 0.000 1.141 121 T CB -0.003 68.848 68.868 -0.027 0.000 0.891 121 T HN 0.442 nan 8.240 nan 0.000 0.533 122 P HA 0.084 nan 4.420 nan 0.000 0.265 122 P C -0.484 176.854 177.300 0.063 0.000 1.187 122 P CA -0.064 63.069 63.100 0.055 0.000 0.766 122 P CB 0.446 32.102 31.700 -0.073 0.000 0.820 123 Q N 2.072 121.948 119.800 0.128 0.000 2.356 123 Q HA 0.499 4.839 4.340 -0.000 0.000 0.270 123 Q C -1.453 174.639 176.000 0.153 0.000 1.058 123 Q CA -0.905 54.984 55.803 0.143 0.000 0.802 123 Q CB 1.287 30.149 28.738 0.206 0.000 1.303 123 Q HN 0.372 nan 8.270 nan 0.000 0.444 124 L N 3.179 124.498 121.223 0.159 0.000 2.260 124 L HA 0.711 5.051 4.340 -0.000 0.000 0.289 124 L C -0.994 176.055 176.870 0.299 0.000 1.057 124 L CA -0.247 54.716 54.840 0.205 0.000 0.811 124 L CB 0.884 43.063 42.059 0.201 0.000 1.184 124 L HN 0.782 nan 8.230 nan 0.000 0.429 125 A N 6.443 129.441 122.820 0.296 0.000 2.330 125 A HA 0.700 5.020 4.320 -0.000 0.000 0.327 125 A C -0.946 176.812 177.584 0.291 0.000 1.155 125 A CA -0.602 51.657 52.037 0.369 0.000 0.803 125 A CB 1.000 20.277 19.000 0.462 0.000 1.208 125 A HN 0.718 nan 8.150 nan 0.000 0.477 126 L N 2.911 124.305 121.223 0.284 0.000 2.277 126 L HA 0.349 4.689 4.340 -0.000 0.000 0.284 126 L C -0.835 176.279 176.870 0.407 0.000 1.028 126 L CA -0.149 54.849 54.840 0.264 0.000 0.835 126 L CB 0.861 43.074 42.059 0.257 0.000 1.215 126 L HN 0.802 nan 8.230 nan 0.000 0.425 127 W N 5.644 126.987 121.300 0.071 0.000 2.393 127 W HA 0.260 4.920 4.660 -0.000 0.000 0.315 127 W C -0.591 176.067 176.519 0.232 0.000 1.009 127 W CA -0.856 56.596 57.345 0.177 0.000 1.313 127 W CB 1.583 31.137 29.460 0.156 0.000 1.269 127 W HN 0.482 nan 8.180 nan 0.000 0.420 128 K N 3.908 124.178 120.400 -0.216 0.000 2.142 128 K HA 0.197 4.517 4.320 -0.000 0.000 0.250 128 K C 1.161 177.480 176.600 -0.469 0.000 1.148 128 K CA 0.067 56.302 56.287 -0.086 0.000 1.040 128 K CB 0.245 32.701 32.500 -0.073 0.000 1.569 128 K HN 0.741 nan 8.250 nan 0.000 0.361 129 G N 2.446 111.044 108.800 -0.335 0.000 2.484 129 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 129 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 129 G C 0.427 175.322 174.900 -0.008 0.000 1.130 129 G CA 0.028 45.045 45.100 -0.137 0.000 0.784 129 G HN 0.685 nan 8.290 nan 0.000 0.543 130 D N 0.093 120.516 120.400 0.038 0.000 2.506 130 D HA 0.161 4.801 4.640 -0.000 0.000 0.234 130 D C 1.612 177.897 176.300 -0.025 0.000 1.143 130 D CA 1.080 55.082 54.000 0.003 0.000 0.871 130 D CB 0.887 41.667 40.800 -0.032 0.000 1.190 130 D HN 0.090 nan 8.370 nan 0.000 0.459 131 T N -0.663 113.870 114.554 -0.035 0.000 3.044 131 T HA 0.173 4.523 4.350 -0.000 0.000 0.260 131 T C 0.834 175.509 174.700 -0.042 0.000 1.019 131 T CA 0.026 62.107 62.100 -0.031 0.000 0.921 131 T CB -0.334 68.527 68.868 -0.012 0.000 1.053 131 T HN 0.344 nan 8.240 nan 0.000 0.533 132 S N 1.996 117.655 115.700 -0.067 0.000 2.606 132 S HA 0.172 4.642 4.470 -0.000 0.000 0.257 132 S C 1.351 175.915 174.600 -0.060 0.000 1.327 132 S CA -0.415 57.740 58.200 -0.075 0.000 0.984 132 S CB 0.797 63.925 63.200 -0.119 0.000 0.941 132 S HN 0.607 nan 8.310 nan 0.000 0.576 133 K N 0.056 120.422 120.400 -0.057 0.000 2.504 133 K HA 0.184 4.504 4.320 -0.000 0.000 0.195 133 K C 0.700 177.271 176.600 -0.049 0.000 1.036 133 K CA 0.569 56.828 56.287 -0.047 0.000 0.984 133 K CB -0.679 31.796 32.500 -0.042 0.000 0.788 133 K HN 0.652 nan 8.250 nan 0.000 0.488 134 A N 1.972 124.758 122.820 -0.057 0.000 2.546 134 A HA 0.044 4.364 4.320 -0.000 0.000 0.243 134 A C -0.823 176.773 177.584 0.020 0.000 1.063 134 A CA -0.231 51.790 52.037 -0.026 0.000 0.757 134 A CB -0.270 18.694 19.000 -0.060 0.000 0.991 134 A HN 0.544 nan 8.150 nan 0.000 0.503 135 N N 0.849 119.501 118.700 -0.081 0.000 2.524 135 N HA 0.475 5.215 4.740 -0.000 0.000 0.283 135 N C -0.617 174.649 175.510 -0.407 0.000 1.142 135 N CA -0.603 52.330 53.050 -0.196 0.000 0.984 135 N CB 1.240 39.602 38.487 -0.208 0.000 1.155 135 N HN 0.592 nan 8.380 nan 0.000 0.467 136 L N 2.915 123.821 121.223 -0.528 0.000 2.322 136 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 136 L C -1.551 174.906 176.870 -0.689 0.000 1.014 136 L CA -0.533 53.748 54.840 -0.933 0.000 0.815 136 L CB 0.498 41.894 42.059 -1.105 0.000 1.247 136 L HN 0.575 nan 8.230 nan 0.000 0.421 137 Y N 4.033 123.892 120.300 -0.735 0.000 2.341 137 Y HA 0.619 5.169 4.550 -0.000 0.000 0.337 137 Y C 0.155 175.711 175.900 -0.572 0.000 1.014 137 Y CA -1.159 56.603 58.100 -0.564 0.000 1.111 137 Y CB 1.859 40.029 38.460 -0.484 0.000 1.194 137 Y HN 0.341 nan 8.280 nan 0.000 0.462 138 V N 3.513 123.288 119.914 -0.232 0.000 2.841 138 V HA 0.745 4.865 4.120 -0.000 0.000 0.310 138 V C -1.652 174.514 176.094 0.120 0.000 1.090 138 V CA -0.276 61.959 62.300 -0.108 0.000 0.930 138 V CB 2.283 33.874 31.823 -0.387 0.000 1.014 138 V HN 0.853 nan 8.190 nan 0.000 0.425 139 D N 2.458 123.056 120.400 0.330 0.000 2.622 139 D HA 0.357 4.997 4.640 -0.000 0.000 0.255 139 D C -1.289 175.202 176.300 0.319 0.000 1.246 139 D CA 0.201 54.409 54.000 0.346 0.000 0.795 139 D CB 2.076 42.972 40.800 0.160 0.000 1.369 139 D HN 0.735 nan 8.370 nan 0.000 0.425 140 D N 0.498 121.015 120.400 0.195 0.000 2.812 140 D HA -0.108 4.532 4.640 -0.000 0.000 0.237 140 D C -0.321 175.981 176.300 0.004 0.000 1.162 140 D CA 0.487 54.527 54.000 0.066 0.000 0.740 140 D CB -1.178 39.782 40.800 0.266 0.000 1.000 140 D HN 0.081 nan 8.370 nan 0.000 0.416 141 V N 0.922 120.823 119.914 -0.022 0.000 2.583 141 V HA 0.269 4.389 4.120 -0.000 0.000 0.287 141 V C 0.301 176.347 176.094 -0.080 0.000 1.051 141 V CA -0.020 62.336 62.300 0.093 0.000 1.010 141 V CB 0.698 32.663 31.823 0.236 0.000 0.988 141 V HN 0.122 nan 8.190 nan 0.000 0.478 142 Y N 4.457 124.918 120.300 0.268 0.000 2.409 142 Y HA 0.691 5.241 4.550 0.000 0.000 0.343 142 Y C -0.354 175.677 175.900 0.218 0.000 0.973 142 Y CA -0.924 57.316 58.100 0.233 0.000 1.064 142 Y CB 1.932 40.548 38.460 0.260 0.000 1.207 142 Y HN 0.464 nan 8.280 nan 0.000 0.452 143 L N 4.427 125.855 121.223 0.342 0.000 2.485 143 L HA 0.666 5.006 4.340 -0.000 0.000 0.260 143 L C -1.772 175.275 176.870 0.296 0.000 0.998 143 L CA -0.516 54.495 54.840 0.286 0.000 0.883 143 L CB 1.102 43.272 42.059 0.186 0.000 1.196 143 L HN 0.437 nan 8.230 nan 0.000 0.443 144 V N 3.860 123.966 119.914 0.320 0.000 2.487 144 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 144 V C 0.092 176.296 176.094 0.184 0.000 1.028 144 V CA -0.754 61.695 62.300 0.248 0.000 0.860 144 V CB 1.945 33.877 31.823 0.182 0.000 0.991 144 V HN 0.691 nan 8.190 nan 0.000 0.427 145 E N 4.408 124.660 120.200 0.087 0.000 2.324 145 E HA 0.534 4.883 4.350 -0.000 0.000 0.271 145 E C 0.020 176.504 176.600 -0.194 0.000 1.028 145 E CA 0.666 56.909 56.400 -0.263 0.000 0.890 145 E CB 0.962 30.521 29.700 -0.234 0.000 1.004 145 E HN 1.186 nan 8.360 nan 0.000 0.431 146 V N 0.000 119.748 119.914 -0.276 0.000 2.409 146 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 146 V CA 0.000 62.197 62.300 -0.172 0.000 1.235 146 V CB 0.000 31.755 31.823 -0.114 0.000 1.184 146 V HN 0.000 nan 8.190 nan 0.000 0.556