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 1obf_1_O DATA FIRST_RESID 1 DATA SEQUENCE TIRVAINGYG RIGRNILRAH YEGGKSHDIE IVAINDLGDP KTNAHLTRYD DATA SEQUENCE TAHGKFPGTV SVNGSYMVVN GDKIRVDANR NPAQLPWGAL KVDVVLECTG DATA SEQUENCE FFTTKEKAGA HIKGGAKKVI ISAPGGADVD ATVVYGVNHG TLKSTDTVIS DATA SEQUENCE NASXTTNCLA PLVKPLNDKL GLQDGLMTTV HAYTNNQVLT DVYHEDLRRA DATA SEQUENCE RSATMSMIPT KTGAAAAVGD VLPELDGKLN GYAIRVPTIN VSIVDLSFVA DATA SEQUENCE KRNTTVEEVN GILKAASEGE LKGILDYNTE PLVSVDYNHD PASSTVDASL DATA SEQUENCE TKVSGRLVKV SSWYDNEWGF SNRMLDTTVA LMSAA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.683 174.700 -0.028 0.000 1.109 1 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 2 I N 2.734 123.278 120.570 -0.044 0.000 2.342 2 I HA 0.395 4.573 4.170 0.014 0.000 0.291 2 I C 0.592 176.657 176.117 -0.087 0.000 1.010 2 I CA -0.501 60.757 61.300 -0.070 0.000 1.308 2 I CB 0.867 38.812 38.000 -0.091 0.000 1.400 2 I HN 0.295 nan 8.210 nan 0.000 0.488 3 R N 5.390 125.838 120.500 -0.086 0.000 2.202 3 R HA 0.556 4.904 4.340 0.014 0.000 0.334 3 R C -0.965 175.245 176.300 -0.150 0.000 1.036 3 R CA -0.517 55.527 56.100 -0.092 0.000 0.878 3 R CB 1.415 31.679 30.300 -0.059 0.000 1.067 3 R HN 0.366 nan 8.270 nan 0.000 0.457 4 V N 2.184 121.994 119.914 -0.174 0.000 2.581 4 V HA 0.690 4.818 4.120 0.014 0.000 0.303 4 V C -0.146 175.795 176.094 -0.254 0.000 1.041 4 V CA -0.737 61.419 62.300 -0.239 0.000 0.907 4 V CB 1.869 33.541 31.823 -0.251 0.000 0.994 4 V HN 0.896 nan 8.190 nan 0.000 0.442 5 A N 4.828 127.414 122.820 -0.390 0.000 2.374 5 A HA 0.896 5.224 4.320 0.014 0.000 0.317 5 A C -0.906 176.475 177.584 -0.338 0.000 1.094 5 A CA -0.628 51.157 52.037 -0.419 0.000 0.765 5 A CB 1.071 19.519 19.000 -0.919 0.000 1.268 5 A HN 0.733 nan 8.150 nan 0.000 0.438 6 I N 1.853 122.330 120.570 -0.156 0.000 2.339 6 I HA 0.217 4.396 4.170 0.014 0.000 0.290 6 I C -0.350 175.797 176.117 0.049 0.000 0.994 6 I CA -0.501 60.769 61.300 -0.050 0.000 1.191 6 I CB 1.642 39.676 38.000 0.057 0.000 1.343 6 I HN 0.660 nan 8.210 nan 0.000 0.458 7 N N 4.893 123.621 118.700 0.048 0.000 2.457 7 N HA 0.558 5.307 4.740 0.014 0.000 0.250 7 N C -0.262 175.373 175.510 0.207 0.000 0.982 7 N CA 0.246 53.405 53.050 0.180 0.000 0.941 7 N CB 1.123 39.732 38.487 0.203 0.000 1.120 7 N HN 0.836 nan 8.380 nan 0.000 0.505 8 G N 3.031 111.971 108.800 0.235 0.000 3.269 8 G HA2 -0.227 3.742 3.960 0.014 0.000 0.668 8 G HA3 -0.227 3.742 3.960 0.014 0.000 0.668 8 G C -0.837 174.224 174.900 0.269 0.000 1.100 8 G CA -0.656 44.591 45.100 0.245 0.000 0.940 8 G HN 0.669 nan 8.290 nan 0.000 0.438 9 Y N 2.886 123.249 120.300 0.105 0.000 2.897 9 Y HA 0.467 5.028 4.550 0.019 0.000 0.372 9 Y C 1.524 177.479 175.900 0.092 0.000 1.034 9 Y CA 0.011 58.162 58.100 0.085 0.000 1.627 9 Y CB -0.112 38.391 38.460 0.071 0.000 1.474 9 Y HN 0.824 nan 8.280 nan 0.000 0.517 10 G N 0.481 109.317 108.800 0.060 0.000 2.489 10 G HA2 0.034 4.003 3.960 0.014 0.000 0.271 10 G HA3 0.034 4.003 3.960 0.014 0.000 0.271 10 G C 0.811 175.674 174.900 -0.061 0.000 1.427 10 G CA -0.505 44.605 45.100 0.018 0.000 1.057 10 G HN 0.463 nan 8.290 nan 0.000 0.532 11 R N -1.134 119.369 120.500 0.006 0.000 2.091 11 R HA -0.076 4.273 4.340 0.014 0.000 0.238 11 R C 2.586 178.904 176.300 0.030 0.000 1.136 11 R CA 1.305 57.418 56.100 0.022 0.000 0.959 11 R CB -0.455 29.896 30.300 0.086 0.000 0.856 11 R HN 0.482 nan 8.270 nan 0.000 0.437 12 I N 0.066 120.675 120.570 0.065 0.000 2.142 12 I HA -0.200 3.978 4.170 0.014 0.000 0.240 12 I C 2.635 178.778 176.117 0.044 0.000 1.078 12 I CA 1.591 62.949 61.300 0.097 0.000 1.343 12 I CB -0.735 37.353 38.000 0.148 0.000 1.046 12 I HN 0.307 nan 8.210 nan 0.000 0.405 13 G N 0.637 109.453 108.800 0.027 0.000 2.446 13 G HA2 -0.238 3.730 3.960 0.014 0.000 0.217 13 G HA3 -0.238 3.730 3.960 0.014 0.000 0.217 13 G C 1.807 176.675 174.900 -0.053 0.000 1.168 13 G CA 0.558 45.681 45.100 0.039 0.000 0.771 13 G HN 0.280 nan 8.290 nan 0.000 0.551 14 R N 0.118 120.407 120.500 -0.352 0.000 2.081 14 R HA -0.048 4.301 4.340 0.014 0.000 0.235 14 R C 2.336 178.592 176.300 -0.072 0.000 1.131 14 R CA 1.244 57.100 56.100 -0.406 0.000 0.960 14 R CB -0.318 29.678 30.300 -0.506 0.000 0.856 14 R HN 0.268 nan 8.270 nan 0.000 0.436 15 N N 0.805 119.500 118.700 -0.009 0.000 2.270 15 N HA -0.062 4.687 4.740 0.014 0.000 0.181 15 N C 1.846 177.320 175.510 -0.060 0.000 1.016 15 N CA 0.924 54.020 53.050 0.077 0.000 0.870 15 N CB -0.058 38.498 38.487 0.116 0.000 0.979 15 N HN 0.222 nan 8.380 nan 0.000 0.431 16 I N 0.775 121.302 120.570 -0.072 0.000 2.179 16 I HA -0.231 3.948 4.170 0.014 0.000 0.242 16 I C 2.341 178.433 176.117 -0.041 0.000 1.088 16 I CA 0.685 61.907 61.300 -0.130 0.000 1.357 16 I CB -0.173 37.758 38.000 -0.115 0.000 1.051 16 I HN 0.074 nan 8.210 nan 0.000 0.409 17 L N 0.743 122.011 121.223 0.075 0.000 2.017 17 L HA -0.234 4.115 4.340 0.014 0.000 0.208 17 L C 2.834 179.872 176.870 0.281 0.000 1.073 17 L CA 1.642 56.609 54.840 0.212 0.000 0.745 17 L CB -0.299 41.932 42.059 0.287 0.000 0.894 17 L HN 0.103 nan 8.230 nan 0.000 0.432 18 R N -0.356 120.262 120.500 0.198 0.000 2.096 18 R HA -0.150 4.199 4.340 0.014 0.000 0.235 18 R C 2.295 178.844 176.300 0.415 0.000 1.127 18 R CA 1.263 57.571 56.100 0.347 0.000 0.968 18 R CB -0.570 29.976 30.300 0.410 0.000 0.861 18 R HN 0.549 nan 8.270 nan 0.000 0.440 19 A N 0.427 123.276 122.820 0.047 0.000 1.933 19 A HA -0.224 4.105 4.320 0.014 0.000 0.218 19 A C 1.902 179.492 177.584 0.010 0.000 1.175 19 A CA 1.694 53.581 52.037 -0.251 0.000 0.628 19 A CB -0.642 17.866 19.000 -0.819 0.000 0.814 19 A HN 0.359 nan 8.150 nan 0.000 0.444 20 H N -1.612 117.413 119.070 -0.075 0.000 2.293 20 H HA -0.169 4.391 4.556 0.006 0.000 0.300 20 H C 1.727 176.999 175.328 -0.092 0.000 1.082 20 H CA 2.307 58.281 56.048 -0.123 0.000 1.308 20 H CB -0.427 29.198 29.762 -0.228 0.000 1.375 20 H HN 0.566 nan 8.280 nan 0.000 0.495 21 Y N 0.597 120.953 120.300 0.093 0.000 2.220 21 Y HA -0.050 4.501 4.550 0.002 0.000 0.291 21 Y C 2.664 178.652 175.900 0.146 0.000 1.129 21 Y CA 1.312 59.477 58.100 0.108 0.000 1.161 21 Y CB 0.029 38.700 38.460 0.352 0.000 0.997 21 Y HN 0.324 nan 8.280 nan 0.000 0.522 22 E N -0.643 119.796 120.200 0.399 0.000 2.150 22 E HA -0.132 4.227 4.350 0.014 0.000 0.193 22 E C 2.120 178.833 176.600 0.189 0.000 0.985 22 E CA 0.885 57.468 56.400 0.306 0.000 0.814 22 E CB -0.332 29.647 29.700 0.464 0.000 0.752 22 E HN 0.499 nan 8.360 nan 0.000 0.466 23 G N -0.134 108.750 108.800 0.141 0.000 3.026 23 G HA2 0.153 4.122 3.960 0.014 0.000 0.208 23 G HA3 0.153 4.122 3.960 0.014 0.000 0.208 23 G C 0.950 175.852 174.900 0.003 0.000 1.169 23 G CA 0.198 45.341 45.100 0.071 0.000 0.788 23 G HN 0.356 nan 8.290 nan 0.000 0.533 24 G N 0.574 109.364 108.800 -0.016 0.000 2.147 24 G HA2 -0.270 3.698 3.960 0.014 0.000 0.244 24 G HA3 -0.270 3.698 3.960 0.014 0.000 0.244 24 G C 0.518 175.337 174.900 -0.135 0.000 1.005 24 G CA 0.207 45.276 45.100 -0.051 0.000 0.713 24 G HN 0.613 nan 8.290 nan 0.000 0.515 25 K N -1.354 118.875 120.400 -0.285 0.000 3.148 25 K HA -0.279 4.050 4.320 0.014 0.000 0.267 25 K C 1.833 178.353 176.600 -0.133 0.000 0.996 25 K CA 0.981 57.012 56.287 -0.428 0.000 0.737 25 K CB -1.735 30.473 32.500 -0.486 0.000 1.308 25 K HN 1.348 nan 8.250 nan 0.000 0.470 26 S N -1.089 114.559 115.700 -0.086 0.000 2.423 26 S HA -0.115 4.363 4.470 0.014 0.000 0.231 26 S C 0.663 175.171 174.600 -0.154 0.000 1.014 26 S CA 0.580 58.708 58.200 -0.120 0.000 0.965 26 S CB -0.161 62.940 63.200 -0.165 0.000 0.785 26 S HN 0.517 nan 8.310 nan 0.000 0.495 27 H N 1.548 120.609 119.070 -0.015 0.000 2.629 27 H HA 0.430 4.993 4.556 0.012 0.000 0.357 27 H C -0.370 174.963 175.328 0.009 0.000 1.121 27 H CA -0.102 55.932 56.048 -0.023 0.000 1.406 27 H CB 0.399 30.125 29.762 -0.060 0.000 1.456 27 H HN 0.126 nan 8.280 nan 0.000 0.579 28 D N 2.877 123.331 120.400 0.090 0.000 2.688 28 D HA 0.150 4.799 4.640 0.014 0.000 0.228 28 D C -0.745 175.566 176.300 0.018 0.000 1.116 28 D CA 0.092 54.118 54.000 0.044 0.000 1.023 28 D CB -0.749 40.058 40.800 0.012 0.000 1.100 28 D HN 0.360 nan 8.370 nan 0.000 0.487 29 I N 1.332 121.919 120.570 0.029 0.000 2.608 29 I HA 0.284 4.463 4.170 0.014 0.000 0.295 29 I C -0.199 175.892 176.117 -0.043 0.000 1.049 29 I CA -0.855 60.387 61.300 -0.097 0.000 1.063 29 I CB 2.229 40.036 38.000 -0.321 0.000 1.248 29 I HN -0.148 nan 8.210 nan 0.000 0.424 30 E N 6.346 126.507 120.200 -0.065 0.000 2.218 30 E HA 0.454 4.812 4.350 0.014 0.000 0.263 30 E C -0.823 175.744 176.600 -0.055 0.000 0.879 30 E CA -0.599 55.800 56.400 -0.002 0.000 0.762 30 E CB 2.623 32.341 29.700 0.030 0.000 1.166 30 E HN 0.438 nan 8.360 nan 0.000 0.415 31 I N 3.460 124.017 120.570 -0.022 0.000 2.363 31 I HA -0.019 4.160 4.170 0.014 0.000 0.292 31 I C 1.634 177.778 176.117 0.046 0.000 1.075 31 I CA -0.105 61.186 61.300 -0.015 0.000 1.333 31 I CB 0.484 38.512 38.000 0.046 0.000 1.415 31 I HN 0.336 nan 8.210 nan 0.000 0.502 32 V N 3.364 123.286 119.914 0.014 0.000 3.565 32 V HA 0.572 4.700 4.120 0.014 0.000 0.260 32 V C 0.681 176.827 176.094 0.086 0.000 1.231 32 V CA 0.496 62.831 62.300 0.059 0.000 1.100 32 V CB 0.071 31.922 31.823 0.046 0.000 0.807 32 V HN 0.691 nan 8.190 nan 0.000 0.454 33 A N -0.169 122.684 122.820 0.055 0.000 2.604 33 A HA 0.838 5.167 4.320 0.014 0.000 0.295 33 A C -1.368 176.250 177.584 0.057 0.000 1.067 33 A CA -0.558 51.537 52.037 0.097 0.000 0.683 33 A CB 1.575 20.725 19.000 0.250 0.000 1.281 33 A HN 0.283 nan 8.150 nan 0.000 0.407 34 I N 1.350 121.945 120.570 0.041 0.000 2.498 34 I HA 0.349 4.527 4.170 0.014 0.000 0.290 34 I C -0.577 175.592 176.117 0.085 0.000 1.032 34 I CA -0.655 60.651 61.300 0.011 0.000 1.073 34 I CB 2.385 40.254 38.000 -0.219 0.000 1.251 34 I HN 0.680 nan 8.210 nan 0.000 0.426 35 N N 4.181 122.988 118.700 0.178 0.000 2.424 35 N HA 0.484 5.232 4.740 0.014 0.000 0.271 35 N C -1.652 173.937 175.510 0.130 0.000 0.985 35 N CA -0.140 52.995 53.050 0.141 0.000 0.921 35 N CB 1.256 39.863 38.487 0.200 0.000 1.149 35 N HN 0.624 nan 8.380 nan 0.000 0.492 36 D N 1.930 122.382 120.400 0.087 0.000 2.717 36 D HA 0.251 4.900 4.640 0.014 0.000 0.223 36 D C 0.212 176.555 176.300 0.071 0.000 1.240 36 D CA -0.523 53.545 54.000 0.113 0.000 0.801 36 D CB 1.273 42.169 40.800 0.160 0.000 1.556 36 D HN 0.365 nan 8.370 nan 0.000 0.462 37 L N 1.444 122.711 121.223 0.074 0.000 2.492 37 L HA 0.324 4.673 4.340 0.014 0.000 0.223 37 L C 1.453 178.352 176.870 0.048 0.000 1.132 37 L CA 0.176 55.043 54.840 0.044 0.000 0.850 37 L CB -0.398 41.682 42.059 0.035 0.000 0.966 37 L HN 0.358 nan 8.230 nan 0.000 0.454 38 G N -0.530 108.313 108.800 0.072 0.000 2.572 38 G HA2 0.025 3.993 3.960 0.014 0.000 0.261 38 G HA3 0.025 3.993 3.960 0.014 0.000 0.261 38 G C -0.676 174.260 174.900 0.059 0.000 1.197 38 G CA -0.419 44.724 45.100 0.072 0.000 0.870 38 G HN -0.010 nan 8.290 nan 0.000 0.548 39 D N 0.835 121.268 120.400 0.054 0.000 2.472 39 D HA 0.064 4.713 4.640 0.014 0.000 0.248 39 D C -1.091 175.245 176.300 0.060 0.000 1.174 39 D CA -1.514 52.513 54.000 0.046 0.000 0.883 39 D CB 1.468 42.293 40.800 0.043 0.000 1.149 39 D HN -0.064 nan 8.370 nan 0.000 0.488 40 P HA -0.130 nan 4.420 nan 0.000 0.218 40 P C 1.030 178.368 177.300 0.064 0.000 1.148 40 P CA 1.332 64.456 63.100 0.039 0.000 0.822 40 P CB 0.269 31.973 31.700 0.007 0.000 0.784 41 K N -1.110 119.327 120.400 0.062 0.000 2.097 41 K HA -0.069 4.260 4.320 0.014 0.000 0.206 41 K C 1.998 178.667 176.600 0.116 0.000 1.049 41 K CA 1.632 57.965 56.287 0.078 0.000 0.933 41 K CB -0.727 31.805 32.500 0.053 0.000 0.717 41 K HN 0.139 nan 8.250 nan 0.000 0.442 42 T N 1.324 115.943 114.554 0.109 0.000 2.777 42 T HA -0.080 4.278 4.350 0.014 0.000 0.266 42 T C 1.528 176.346 174.700 0.198 0.000 1.040 42 T CA 1.211 63.397 62.100 0.144 0.000 1.141 42 T CB -0.204 68.729 68.868 0.108 0.000 0.868 42 T HN 0.179 nan 8.240 nan 0.000 0.444 43 N N 1.326 120.138 118.700 0.187 0.000 2.244 43 N HA 0.055 4.804 4.740 0.014 0.000 0.183 43 N C 2.024 177.693 175.510 0.266 0.000 1.016 43 N CA 1.096 54.301 53.050 0.259 0.000 0.866 43 N CB -0.464 38.213 38.487 0.316 0.000 0.980 43 N HN 0.426 nan 8.380 nan 0.000 0.430 44 A N 0.199 123.134 122.820 0.192 0.000 1.898 44 A HA -0.176 4.153 4.320 0.014 0.000 0.216 44 A C 2.075 179.766 177.584 0.177 0.000 1.181 44 A CA 1.643 53.773 52.037 0.154 0.000 0.620 44 A CB -0.879 18.190 19.000 0.115 0.000 0.819 44 A HN 0.429 nan 8.150 nan 0.000 0.442 45 H N 0.016 119.165 119.070 0.131 0.000 2.353 45 H HA 0.007 4.571 4.556 0.014 0.000 0.300 45 H C 1.580 177.027 175.328 0.200 0.000 1.090 45 H CA 1.929 58.083 56.048 0.177 0.000 1.327 45 H CB -0.259 29.595 29.762 0.153 0.000 1.383 45 H HN 0.354 nan 8.280 nan 0.000 0.508 46 L N -0.479 120.806 121.223 0.104 0.000 2.465 46 L HA -0.068 4.280 4.340 0.014 0.000 0.224 46 L C 2.054 178.927 176.870 0.005 0.000 1.145 46 L CA 1.105 55.965 54.840 0.034 0.000 0.834 46 L CB -0.162 41.947 42.059 0.082 0.000 0.944 46 L HN 0.355 nan 8.230 nan 0.000 0.451 47 T N -0.941 113.624 114.554 0.018 0.000 2.896 47 T HA -0.063 4.296 4.350 0.014 0.000 0.263 47 T C 2.043 176.687 174.700 -0.093 0.000 1.050 47 T CA 0.801 62.867 62.100 -0.055 0.000 1.140 47 T CB -0.006 68.841 68.868 -0.034 0.000 0.877 47 T HN 0.284 nan 8.240 nan 0.000 0.457 48 R N -0.305 120.147 120.500 -0.081 0.000 2.092 48 R HA 0.030 4.379 4.340 0.014 0.000 0.231 48 R C -0.152 175.916 176.300 -0.386 0.000 1.119 48 R CA 0.949 56.932 56.100 -0.194 0.000 0.970 48 R CB -0.012 30.123 30.300 -0.275 0.000 0.864 48 R HN 0.382 nan 8.270 nan 0.000 0.440 49 Y N -0.374 119.862 120.300 -0.107 0.000 2.391 49 Y HA 0.329 4.889 4.550 0.016 0.000 0.341 49 Y C -0.810 175.046 175.900 -0.073 0.000 0.965 49 Y CA -1.412 56.623 58.100 -0.108 0.000 1.067 49 Y CB 2.004 40.336 38.460 -0.213 0.000 1.199 49 Y HN -0.144 nan 8.280 nan 0.000 0.450 50 D N -0.044 120.432 120.400 0.126 0.000 2.819 50 D HA 0.362 5.011 4.640 0.014 0.000 0.232 50 D C 0.307 176.643 176.300 0.059 0.000 1.160 50 D CA -0.351 53.705 54.000 0.093 0.000 0.858 50 D CB 2.195 43.066 40.800 0.118 0.000 1.610 50 D HN 0.493 nan 8.370 nan 0.000 0.481 51 T N 1.148 115.726 114.554 0.039 0.000 2.668 51 T HA -0.039 4.319 4.350 0.014 0.000 0.262 51 T C 1.761 176.424 174.700 -0.062 0.000 1.045 51 T CA 1.688 63.790 62.100 0.002 0.000 1.152 51 T CB -0.303 68.575 68.868 0.017 0.000 0.864 51 T HN 0.515 nan 8.240 nan 0.000 0.419 52 A N 1.303 124.060 122.820 -0.105 0.000 1.873 52 A HA -0.131 4.198 4.320 0.014 0.000 0.215 52 A C 1.935 179.233 177.584 -0.477 0.000 1.186 52 A CA 1.268 53.125 52.037 -0.300 0.000 0.616 52 A CB -0.623 18.147 19.000 -0.383 0.000 0.823 52 A HN 0.602 nan 8.150 nan 0.000 0.442 53 H N -0.864 118.165 119.070 -0.068 0.000 2.586 53 H HA 0.329 4.894 4.556 0.016 0.000 0.273 53 H C 1.469 176.645 175.328 -0.253 0.000 0.997 53 H CA 0.450 56.386 56.048 -0.187 0.000 1.177 53 H CB -0.261 29.449 29.762 -0.086 0.000 1.471 53 H HN 0.659 nan 8.280 nan 0.000 0.538 54 G N 1.734 110.482 108.800 -0.087 0.000 2.645 54 G HA2 -0.299 3.670 3.960 0.014 0.000 0.246 54 G HA3 -0.299 3.670 3.960 0.014 0.000 0.246 54 G C -0.434 174.457 174.900 -0.015 0.000 1.322 54 G CA -0.545 44.514 45.100 -0.068 0.000 0.898 54 G HN 0.306 nan 8.290 nan 0.000 0.573 55 K N -0.400 119.981 120.400 -0.032 0.000 2.234 55 K HA 0.437 4.766 4.320 0.014 0.000 0.282 55 K C 0.086 176.679 176.600 -0.012 0.000 1.039 55 K CA -0.505 55.747 56.287 -0.059 0.000 0.928 55 K CB 1.026 33.464 32.500 -0.103 0.000 1.039 55 K HN 0.422 nan 8.250 nan 0.000 0.470 56 F N 5.667 125.534 119.950 -0.137 0.000 2.602 56 F HA 0.062 4.595 4.527 0.010 0.000 0.385 56 F C -1.389 174.365 175.800 -0.076 0.000 1.063 56 F CA -1.990 55.969 58.000 -0.069 0.000 1.233 56 F CB 0.590 39.553 39.000 -0.062 0.000 1.067 56 F HN 0.512 nan 8.300 nan 0.000 0.564 57 P HA 0.080 nan 4.420 nan 0.000 0.230 57 P C 0.611 177.547 177.300 -0.608 0.000 1.158 57 P CA 0.793 63.614 63.100 -0.465 0.000 0.769 57 P CB -0.060 31.452 31.700 -0.315 0.000 0.807 58 G N -0.244 107.834 108.800 -1.204 0.000 2.641 58 G HA2 0.487 4.455 3.960 0.014 0.000 0.239 58 G HA3 0.487 4.455 3.960 0.014 0.000 0.239 58 G C -0.688 174.106 174.900 -0.177 0.000 1.402 58 G CA -0.129 44.569 45.100 -0.671 0.000 1.046 58 G HN 0.194 nan 8.290 nan 0.000 0.565 59 T N -2.848 111.728 114.554 0.037 0.000 2.885 59 T HA 0.641 5.000 4.350 0.014 0.000 0.285 59 T C -0.954 173.828 174.700 0.136 0.000 1.019 59 T CA -0.678 61.471 62.100 0.083 0.000 1.010 59 T CB 1.840 70.723 68.868 0.025 0.000 1.022 59 T HN 0.548 nan 8.240 nan 0.000 0.466 60 V N 2.391 122.363 119.914 0.096 0.000 2.569 60 V HA 0.648 4.777 4.120 0.014 0.000 0.301 60 V C -0.455 175.668 176.094 0.048 0.000 1.044 60 V CA -0.801 61.530 62.300 0.052 0.000 0.874 60 V CB 1.780 33.623 31.823 0.034 0.000 1.002 60 V HN 1.188 nan 8.190 nan 0.000 0.424 61 S N 2.964 118.687 115.700 0.037 0.000 2.599 61 S HA 0.811 5.289 4.470 0.014 0.000 0.294 61 S C -0.676 173.953 174.600 0.048 0.000 1.094 61 S CA -0.867 57.360 58.200 0.046 0.000 0.931 61 S CB 2.356 65.580 63.200 0.040 0.000 1.093 61 S HN 0.413 nan 8.310 nan 0.000 0.488 62 V N 2.546 122.492 119.914 0.053 0.000 2.398 62 V HA 0.595 4.724 4.120 0.014 0.000 0.286 62 V C -0.553 175.578 176.094 0.061 0.000 1.026 62 V CA -0.570 61.762 62.300 0.055 0.000 0.868 62 V CB 1.324 33.176 31.823 0.048 0.000 0.982 62 V HN 0.890 nan 8.190 nan 0.000 0.443 63 N N 3.568 122.318 118.700 0.084 0.000 2.607 63 N HA 0.525 5.274 4.740 0.014 0.000 0.271 63 N C 0.285 175.876 175.510 0.134 0.000 1.142 63 N CA 0.837 53.943 53.050 0.092 0.000 0.810 63 N CB 1.480 40.016 38.487 0.082 0.000 1.306 63 N HN 0.935 nan 8.380 nan 0.000 0.536 64 G N 2.148 111.002 108.800 0.089 0.000 2.596 64 G HA2 -0.306 3.663 3.960 0.014 0.000 0.304 64 G HA3 -0.306 3.663 3.960 0.014 0.000 0.304 64 G C 0.501 175.420 174.900 0.032 0.000 1.189 64 G CA 0.477 45.624 45.100 0.079 0.000 0.986 64 G HN 0.549 nan 8.290 nan 0.000 0.548 65 S N 0.827 116.516 115.700 -0.018 0.000 2.660 65 S HA 0.464 4.943 4.470 0.014 0.000 0.227 65 S C -0.369 173.926 174.600 -0.507 0.000 0.948 65 S CA 0.337 58.383 58.200 -0.257 0.000 0.948 65 S CB -0.115 62.875 63.200 -0.350 0.000 0.779 65 S HN 0.400 nan 8.310 nan 0.000 0.487 66 Y N 0.505 120.802 120.300 -0.005 0.000 2.485 66 Y HA 0.556 5.120 4.550 0.024 0.000 0.345 66 Y C -0.158 175.732 175.900 -0.017 0.000 0.998 66 Y CA -1.103 56.992 58.100 -0.008 0.000 1.059 66 Y CB 1.183 39.643 38.460 0.000 0.000 1.234 66 Y HN 0.031 nan 8.280 nan 0.000 0.461 67 M N 3.318 122.982 119.600 0.106 0.000 2.180 67 M HA 0.609 5.097 4.480 0.014 0.000 0.350 67 M C -1.826 174.509 176.300 0.058 0.000 1.125 67 M CA -0.754 54.574 55.300 0.048 0.000 1.031 67 M CB 0.616 33.195 32.600 -0.036 0.000 1.623 67 M HN 0.466 nan 8.290 nan 0.000 0.451 68 V N 6.295 126.233 119.914 0.041 0.000 2.328 68 V HA 0.397 4.526 4.120 0.014 0.000 0.278 68 V C -0.521 175.560 176.094 -0.020 0.000 1.021 68 V CA -0.698 61.615 62.300 0.022 0.000 0.838 68 V CB 1.107 32.945 31.823 0.025 0.000 0.999 68 V HN 0.655 nan 8.190 nan 0.000 0.447 69 V N 4.892 124.763 119.914 -0.072 0.000 2.384 69 V HA 0.433 4.561 4.120 0.014 0.000 0.287 69 V C 0.470 176.450 176.094 -0.189 0.000 1.020 69 V CA -0.807 61.370 62.300 -0.205 0.000 0.850 69 V CB 1.247 32.762 31.823 -0.513 0.000 0.987 69 V HN 0.958 nan 8.190 nan 0.000 0.436 70 N N 4.165 122.819 118.700 -0.076 0.000 2.710 70 N HA -0.237 4.512 4.740 0.014 0.000 0.249 70 N C 1.254 176.786 175.510 0.037 0.000 1.059 70 N CA 1.763 54.815 53.050 0.003 0.000 0.720 70 N CB -1.084 37.438 38.487 0.059 0.000 0.983 70 N HN 1.470 nan 8.380 nan 0.000 0.544 71 G N -1.688 107.123 108.800 0.019 0.000 2.284 71 G HA2 -0.308 3.661 3.960 0.014 0.000 0.247 71 G HA3 -0.308 3.661 3.960 0.014 0.000 0.247 71 G C -0.331 174.589 174.900 0.033 0.000 1.012 71 G CA 0.318 45.433 45.100 0.025 0.000 0.618 71 G HN 0.489 nan 8.290 nan 0.000 0.521 72 D N 1.688 122.128 120.400 0.066 0.000 2.348 72 D HA 0.400 5.049 4.640 0.014 0.000 0.253 72 D C 0.552 176.889 176.300 0.061 0.000 1.161 72 D CA 0.269 54.323 54.000 0.091 0.000 0.876 72 D CB 0.900 41.824 40.800 0.206 0.000 1.160 72 D HN 0.355 nan 8.370 nan 0.000 0.459 73 K N 2.484 122.901 120.400 0.027 0.000 2.285 73 K HA 0.370 4.698 4.320 0.014 0.000 0.286 73 K C -0.026 176.669 176.600 0.158 0.000 1.072 73 K CA -0.245 56.056 56.287 0.023 0.000 0.913 73 K CB 0.956 33.319 32.500 -0.229 0.000 1.067 73 K HN 0.317 nan 8.250 nan 0.000 0.479 74 I N 3.311 124.016 120.570 0.225 0.000 2.362 74 I HA 0.231 4.409 4.170 0.014 0.000 0.289 74 I C 0.121 176.371 176.117 0.222 0.000 0.994 74 I CA -1.097 60.321 61.300 0.196 0.000 1.158 74 I CB 1.406 39.455 38.000 0.083 0.000 1.315 74 I HN 0.386 nan 8.210 nan 0.000 0.451 75 R N 5.385 125.992 120.500 0.178 0.000 2.449 75 R HA 0.260 4.608 4.340 0.014 0.000 0.296 75 R C -1.224 175.006 176.300 -0.116 0.000 1.047 75 R CA 0.074 56.105 56.100 -0.115 0.000 1.018 75 R CB 0.466 30.739 30.300 -0.046 0.000 0.962 75 R HN 0.450 nan 8.270 nan 0.000 0.428 76 V N 5.858 125.648 119.914 -0.207 0.000 2.370 76 V HA 0.305 4.433 4.120 0.014 0.000 0.279 76 V C -0.224 175.794 176.094 -0.127 0.000 1.029 76 V CA -0.522 61.696 62.300 -0.136 0.000 0.870 76 V CB 1.363 33.110 31.823 -0.127 0.000 0.984 76 V HN 0.809 nan 8.190 nan 0.000 0.451 77 D N 3.340 123.693 120.400 -0.078 0.000 2.374 77 D HA 0.814 5.462 4.640 0.014 0.000 0.239 77 D C -0.267 175.998 176.300 -0.058 0.000 0.991 77 D CA -0.358 53.589 54.000 -0.088 0.000 0.960 77 D CB 2.426 43.158 40.800 -0.113 0.000 1.284 77 D HN 0.648 nan 8.370 nan 0.000 0.512 78 A N 1.532 124.311 122.820 -0.069 0.000 2.872 78 A HA 0.310 4.638 4.320 0.014 0.000 0.305 78 A C -1.018 176.532 177.584 -0.056 0.000 1.171 78 A CA -0.646 51.366 52.037 -0.041 0.000 0.782 78 A CB 0.201 19.185 19.000 -0.028 0.000 1.329 78 A HN 0.337 nan 8.150 nan 0.000 0.432 79 N N 0.812 119.473 118.700 -0.065 0.000 2.336 79 N HA 0.316 5.064 4.740 0.014 0.000 0.290 79 N C 0.596 176.077 175.510 -0.049 0.000 1.058 79 N CA -0.548 52.457 53.050 -0.075 0.000 0.865 79 N CB 1.818 40.230 38.487 -0.125 0.000 1.581 79 N HN 0.513 nan 8.380 nan 0.000 0.480 80 R N 0.861 121.340 120.500 -0.035 0.000 2.148 80 R HA -0.032 4.317 4.340 0.014 0.000 0.227 80 R C 0.066 176.383 176.300 0.028 0.000 1.103 80 R CA 0.839 56.935 56.100 -0.007 0.000 0.983 80 R CB 0.003 30.282 30.300 -0.035 0.000 0.874 80 R HN 0.420 nan 8.270 nan 0.000 0.451 81 N N 0.544 119.229 118.700 -0.026 0.000 2.457 81 N HA 0.116 4.864 4.740 0.014 0.000 0.250 81 N C -2.232 173.198 175.510 -0.132 0.000 0.982 81 N CA -2.405 50.624 53.050 -0.034 0.000 0.941 81 N CB 1.711 40.176 38.487 -0.038 0.000 1.120 81 N HN -0.232 nan 8.380 nan 0.000 0.505 82 P HA -0.028 nan 4.420 nan 0.000 0.222 82 P C 0.756 177.916 177.300 -0.234 0.000 1.147 82 P CA 0.803 63.716 63.100 -0.312 0.000 0.790 82 P CB 0.236 31.517 31.700 -0.698 0.000 0.780 83 A N -0.274 122.452 122.820 -0.155 0.000 2.070 83 A HA -0.229 4.100 4.320 0.014 0.000 0.220 83 A C 2.036 179.546 177.584 -0.122 0.000 1.159 83 A CA 1.461 53.438 52.037 -0.100 0.000 0.656 83 A CB -1.022 17.945 19.000 -0.055 0.000 0.800 83 A HN 0.254 nan 8.150 nan 0.000 0.453 84 Q N -0.841 118.865 119.800 -0.157 0.000 2.392 84 Q HA 0.296 4.644 4.340 0.014 0.000 0.203 84 Q C -0.270 175.581 176.000 -0.248 0.000 0.917 84 Q CA -0.288 55.419 55.803 -0.161 0.000 0.939 84 Q CB 0.146 28.808 28.738 -0.127 0.000 1.063 84 Q HN 0.584 nan 8.270 nan 0.000 0.516 85 L N 2.921 123.902 121.223 -0.403 0.000 2.417 85 L HA 0.165 4.513 4.340 0.014 0.000 0.268 85 L C -1.725 174.806 176.870 -0.566 0.000 1.158 85 L CA -1.610 52.832 54.840 -0.664 0.000 0.819 85 L CB 0.352 41.643 42.059 -1.280 0.000 1.112 85 L HN -0.076 nan 8.230 nan 0.000 0.458 86 P HA 0.002 nan 4.420 nan 0.000 0.220 86 P C 0.425 177.750 177.300 0.042 0.000 1.778 86 P CA 0.043 63.049 63.100 -0.157 0.000 0.912 86 P CB -0.231 31.410 31.700 -0.100 0.000 1.861 87 W N 0.668 121.967 121.300 -0.003 0.000 2.388 87 W HA -0.059 4.605 4.660 0.005 0.000 0.294 87 W C 2.449 178.965 176.519 -0.005 0.000 1.212 87 W CA 0.526 57.867 57.345 -0.005 0.000 1.271 87 W CB -0.767 28.694 29.460 0.002 0.000 1.126 87 W HN 0.161 nan 8.180 nan 0.000 0.535 88 G N 0.665 109.600 108.800 0.225 0.000 2.421 88 G HA2 -0.264 3.705 3.960 0.014 0.000 0.216 88 G HA3 -0.264 3.705 3.960 0.014 0.000 0.216 88 G C 1.614 176.570 174.900 0.093 0.000 1.171 88 G CA 1.433 46.608 45.100 0.125 0.000 0.775 88 G HN 0.295 nan 8.290 nan 0.000 0.543 89 A N 0.306 123.174 122.820 0.081 0.000 1.933 89 A HA 0.159 4.487 4.320 0.014 0.000 0.218 89 A C 2.279 179.910 177.584 0.079 0.000 1.175 89 A CA 1.053 53.127 52.037 0.062 0.000 0.628 89 A CB -0.305 18.718 19.000 0.039 0.000 0.814 89 A HN 0.356 nan 8.150 nan 0.000 0.444 90 L N -1.166 120.128 121.223 0.118 0.000 2.599 90 L HA 0.032 4.380 4.340 0.014 0.000 0.230 90 L C 0.102 177.028 176.870 0.093 0.000 1.141 90 L CA -0.044 54.871 54.840 0.125 0.000 0.877 90 L CB 0.003 42.178 42.059 0.193 0.000 1.009 90 L HN 0.184 nan 8.230 nan 0.000 0.447 91 K N -0.122 120.327 120.400 0.082 0.000 3.150 91 K HA -0.144 4.185 4.320 0.014 0.000 0.267 91 K C -0.463 176.144 176.600 0.013 0.000 1.028 91 K CA 0.237 56.551 56.287 0.045 0.000 0.753 91 K CB -2.470 30.049 32.500 0.030 0.000 1.288 91 K HN 0.075 nan 8.250 nan 0.000 0.473 92 V N 1.633 121.553 119.914 0.010 0.000 2.508 92 V HA -0.012 4.117 4.120 0.014 0.000 0.281 92 V C 1.771 177.794 176.094 -0.118 0.000 1.041 92 V CA 0.036 62.275 62.300 -0.101 0.000 1.016 92 V CB 1.106 32.781 31.823 -0.247 0.000 0.984 92 V HN 0.249 nan 8.190 nan 0.000 0.478 93 D N 3.185 123.507 120.400 -0.131 0.000 2.110 93 D HA 0.023 4.671 4.640 0.014 0.000 0.202 93 D C 0.323 176.524 176.300 -0.164 0.000 0.975 93 D CA 1.293 55.222 54.000 -0.118 0.000 0.839 93 D CB 0.471 41.212 40.800 -0.098 0.000 0.996 93 D HN 0.389 nan 8.370 nan 0.000 0.464 94 V N 1.628 121.408 119.914 -0.223 0.000 2.577 94 V HA 0.243 4.372 4.120 0.014 0.000 0.303 94 V C -0.103 175.765 176.094 -0.377 0.000 1.042 94 V CA -0.826 61.322 62.300 -0.254 0.000 0.872 94 V CB 2.650 34.349 31.823 -0.207 0.000 0.998 94 V HN -0.218 nan 8.190 nan 0.000 0.423 95 V N 6.052 125.691 119.914 -0.457 0.000 2.406 95 V HA 0.350 4.478 4.120 0.014 0.000 0.272 95 V C 0.105 175.966 176.094 -0.388 0.000 1.043 95 V CA -0.375 61.565 62.300 -0.599 0.000 0.915 95 V CB 1.378 32.646 31.823 -0.924 0.000 0.988 95 V HN 0.633 nan 8.190 nan 0.000 0.466 96 L N 4.550 125.586 121.223 -0.311 0.000 2.295 96 L HA 0.394 4.742 4.340 0.014 0.000 0.288 96 L C 0.330 177.125 176.870 -0.126 0.000 1.079 96 L CA -0.332 54.395 54.840 -0.189 0.000 0.830 96 L CB 0.646 42.606 42.059 -0.165 0.000 1.200 96 L HN 0.604 nan 8.230 nan 0.000 0.438 97 E N 2.806 122.965 120.200 -0.069 0.000 2.052 97 E HA 0.167 4.526 4.350 0.014 0.000 0.283 97 E C -0.362 176.320 176.600 0.137 0.000 1.071 97 E CA -0.317 56.112 56.400 0.048 0.000 0.851 97 E CB 0.657 30.424 29.700 0.111 0.000 1.066 97 E HN 0.577 nan 8.360 nan 0.000 0.396 98 C N 3.215 122.617 119.300 0.169 0.000 3.115 98 C HA 0.157 4.625 4.460 0.014 0.000 0.277 98 C C 1.615 176.735 174.990 0.217 0.000 1.460 98 C CA 0.339 59.461 59.018 0.174 0.000 1.789 98 C CB -1.001 26.823 27.740 0.139 0.000 2.674 98 C HN 0.844 nan 8.230 nan 0.000 0.582 99 T N -2.846 111.889 114.554 0.303 0.000 3.057 99 T HA 0.286 4.645 4.350 0.014 0.000 0.254 99 T C 1.806 176.675 174.700 0.281 0.000 1.094 99 T CA 1.371 63.695 62.100 0.374 0.000 1.088 99 T CB -0.030 69.188 68.868 0.583 0.000 0.934 99 T HN 0.889 nan 8.240 nan 0.000 0.497 100 G N 0.787 109.697 108.800 0.183 0.000 2.184 100 G HA2 -0.272 3.697 3.960 0.014 0.000 0.264 100 G HA3 -0.272 3.697 3.960 0.014 0.000 0.264 100 G C 0.442 175.234 174.900 -0.181 0.000 0.975 100 G CA 0.360 45.446 45.100 -0.024 0.000 0.642 100 G HN 0.571 nan 8.290 nan 0.000 0.536 101 F N -0.662 119.293 119.950 0.009 0.000 2.727 101 F HA 0.507 5.042 4.527 0.013 0.000 0.302 101 F C 0.890 176.347 175.800 -0.572 0.000 1.097 101 F CA -0.093 57.728 58.000 -0.298 0.000 1.330 101 F CB 0.397 39.108 39.000 -0.482 0.000 1.084 101 F HN 0.123 nan 8.300 nan 0.000 0.578 102 F N -0.474 119.602 119.950 0.211 0.000 2.623 102 F HA 0.173 4.711 4.527 0.018 0.000 0.361 102 F C 1.112 176.985 175.800 0.122 0.000 1.469 102 F CA -0.564 57.532 58.000 0.159 0.000 1.126 102 F CB -0.169 38.938 39.000 0.179 0.000 1.221 102 F HN -0.186 nan 8.300 nan 0.000 0.536 103 T N -3.568 111.092 114.554 0.177 0.000 3.144 103 T HA 0.116 4.475 4.350 0.014 0.000 0.249 103 T C 0.701 175.465 174.700 0.106 0.000 1.089 103 T CA 0.172 62.350 62.100 0.131 0.000 0.989 103 T CB -0.447 68.464 68.868 0.071 0.000 0.992 103 T HN 0.260 nan 8.240 nan 0.000 0.540 104 T N -1.677 112.947 114.554 0.117 0.000 2.940 104 T HA 0.479 4.837 4.350 0.014 0.000 0.288 104 T C 0.859 175.627 174.700 0.114 0.000 1.033 104 T CA -1.054 61.102 62.100 0.095 0.000 1.033 104 T CB 2.588 71.499 68.868 0.071 0.000 1.079 104 T HN 0.013 nan 8.240 nan 0.000 0.496 105 K N 0.386 120.839 120.400 0.089 0.000 2.152 105 K HA -0.186 4.143 4.320 0.014 0.000 0.206 105 K C 2.019 178.675 176.600 0.093 0.000 1.048 105 K CA 1.745 58.084 56.287 0.087 0.000 0.933 105 K CB -0.139 32.399 32.500 0.063 0.000 0.721 105 K HN 0.799 nan 8.250 nan 0.000 0.447 106 E N 0.688 120.938 120.200 0.084 0.000 2.058 106 E HA -0.197 4.162 4.350 0.014 0.000 0.194 106 E C 1.567 178.233 176.600 0.110 0.000 0.997 106 E CA 1.767 58.215 56.400 0.080 0.000 0.801 106 E CB 0.190 29.927 29.700 0.063 0.000 0.746 106 E HN 0.251 nan 8.360 nan 0.000 0.450 107 K N -0.464 120.025 120.400 0.148 0.000 2.076 107 K HA 0.069 4.398 4.320 0.014 0.000 0.204 107 K C 2.105 178.904 176.600 0.333 0.000 1.051 107 K CA 0.809 57.242 56.287 0.244 0.000 0.949 107 K CB -0.010 32.626 32.500 0.227 0.000 0.726 107 K HN 0.128 nan 8.250 nan 0.000 0.443 108 A N 1.312 124.296 122.820 0.275 0.000 2.125 108 A HA -0.058 4.271 4.320 0.014 0.000 0.219 108 A C 2.254 179.923 177.584 0.141 0.000 1.156 108 A CA 1.532 53.706 52.037 0.229 0.000 0.671 108 A CB -1.028 18.109 19.000 0.230 0.000 0.794 108 A HN 0.418 nan 8.150 nan 0.000 0.459 109 G N -0.213 108.657 108.800 0.116 0.000 2.485 109 G HA2 -0.068 3.900 3.960 0.014 0.000 0.221 109 G HA3 -0.068 3.900 3.960 0.014 0.000 0.221 109 G C 1.620 176.553 174.900 0.054 0.000 1.115 109 G CA 1.266 46.416 45.100 0.084 0.000 0.751 109 G HN 0.789 nan 8.290 nan 0.000 0.567 110 A N 0.320 123.142 122.820 0.003 0.000 1.978 110 A HA -0.135 4.193 4.320 0.014 0.000 0.220 110 A C 2.132 179.668 177.584 -0.080 0.000 1.170 110 A CA 1.726 53.721 52.037 -0.070 0.000 0.636 110 A CB -0.628 18.294 19.000 -0.130 0.000 0.810 110 A HN 0.474 nan 8.150 nan 0.000 0.448 111 H N -0.478 118.620 119.070 0.046 0.000 2.423 111 H HA -0.058 4.508 4.556 0.016 0.000 0.297 111 H C 2.069 177.506 175.328 0.181 0.000 1.075 111 H CA 1.434 57.589 56.048 0.178 0.000 1.342 111 H CB -0.179 29.646 29.762 0.104 0.000 1.395 111 H HN 0.372 nan 8.280 nan 0.000 0.530 112 I N 1.311 122.002 120.570 0.201 0.000 2.226 112 I HA -0.220 3.959 4.170 0.014 0.000 0.245 112 I C 2.153 178.336 176.117 0.109 0.000 1.100 112 I CA 1.034 62.412 61.300 0.130 0.000 1.374 112 I CB -0.696 37.355 38.000 0.085 0.000 1.057 112 I HN 0.173 nan 8.210 nan 0.000 0.413 113 K N 0.676 121.126 120.400 0.082 0.000 2.147 113 K HA -0.084 4.244 4.320 0.014 0.000 0.205 113 K C 2.084 178.717 176.600 0.054 0.000 1.049 113 K CA 1.376 57.694 56.287 0.051 0.000 0.936 113 K CB -0.489 32.024 32.500 0.022 0.000 0.722 113 K HN 0.416 nan 8.250 nan 0.000 0.446 114 G N 0.442 109.295 108.800 0.088 0.000 2.509 114 G HA2 -0.056 3.913 3.960 0.014 0.000 0.218 114 G HA3 -0.056 3.913 3.960 0.014 0.000 0.218 114 G C 0.968 175.960 174.900 0.153 0.000 1.124 114 G CA 0.926 46.065 45.100 0.065 0.000 0.776 114 G HN 0.460 nan 8.290 nan 0.000 0.547 115 G N -1.846 107.070 108.800 0.194 0.000 2.205 115 G HA2 0.221 4.189 3.960 0.014 0.000 0.180 115 G HA3 0.221 4.189 3.960 0.014 0.000 0.180 115 G C 0.387 175.389 174.900 0.170 0.000 1.004 115 G CA 0.204 45.402 45.100 0.163 0.000 0.670 115 G HN 1.204 nan 8.290 nan 0.000 0.496 116 A N 0.124 123.066 122.820 0.203 0.000 2.351 116 A HA 0.747 5.075 4.320 0.014 0.000 0.257 116 A C 1.248 178.839 177.584 0.011 0.000 1.087 116 A CA 0.796 52.855 52.037 0.036 0.000 0.798 116 A CB 0.499 19.412 19.000 -0.145 0.000 1.033 116 A HN 0.288 nan 8.150 nan 0.000 0.488 117 K N 0.238 120.617 120.400 -0.035 0.000 2.098 117 K HA 0.040 4.368 4.320 0.014 0.000 0.203 117 K C 0.111 176.692 176.600 -0.031 0.000 1.051 117 K CA 1.098 57.371 56.287 -0.024 0.000 0.957 117 K CB 0.022 32.503 32.500 -0.032 0.000 0.738 117 K HN 0.642 nan 8.250 nan 0.000 0.447 118 K N 0.220 120.579 120.400 -0.068 0.000 2.533 118 K HA 0.463 4.792 4.320 0.014 0.000 0.272 118 K C -1.464 175.071 176.600 -0.107 0.000 0.985 118 K CA -0.782 55.466 56.287 -0.065 0.000 0.876 118 K CB 2.996 35.457 32.500 -0.066 0.000 1.452 118 K HN -0.272 nan 8.250 nan 0.000 0.439 119 V N 2.029 121.899 119.914 -0.075 0.000 2.760 119 V HA 0.494 4.623 4.120 0.014 0.000 0.309 119 V C -0.896 175.160 176.094 -0.063 0.000 1.077 119 V CA -0.810 61.433 62.300 -0.094 0.000 0.910 119 V CB 1.899 33.710 31.823 -0.019 0.000 1.008 119 V HN 0.604 nan 8.190 nan 0.000 0.424 120 I N 4.900 125.417 120.570 -0.088 0.000 2.382 120 I HA 0.464 4.642 4.170 0.014 0.000 0.286 120 I C -0.439 175.666 176.117 -0.020 0.000 1.002 120 I CA -0.395 60.871 61.300 -0.057 0.000 1.135 120 I CB 1.707 39.647 38.000 -0.100 0.000 1.288 120 I HN 0.450 nan 8.210 nan 0.000 0.448 121 I N 5.162 125.754 120.570 0.037 0.000 2.471 121 I HA 0.021 4.199 4.170 0.014 0.000 0.286 121 I C 1.164 177.350 176.117 0.115 0.000 1.079 121 I CA 0.132 61.486 61.300 0.090 0.000 1.398 121 I CB 1.195 39.263 38.000 0.114 0.000 1.403 121 I HN 0.648 nan 8.210 nan 0.000 0.530 122 S N 5.205 120.997 115.700 0.153 0.000 2.930 122 S HA 0.626 5.104 4.470 0.014 0.000 0.257 122 S C 0.091 174.917 174.600 0.377 0.000 1.208 122 S CA -0.268 58.101 58.200 0.282 0.000 1.233 122 S CB -0.355 63.003 63.200 0.264 0.000 0.900 122 S HN 0.779 nan 8.310 nan 0.000 0.472 123 A N 0.643 123.630 122.820 0.278 0.000 2.522 123 A HA 0.690 5.018 4.320 0.014 0.000 0.291 123 A C -3.369 174.288 177.584 0.123 0.000 1.039 123 A CA -1.488 50.638 52.037 0.149 0.000 0.643 123 A CB -0.086 18.966 19.000 0.086 0.000 1.310 123 A HN 0.256 nan 8.150 nan 0.000 0.436 124 P HA 0.329 nan 4.420 nan 0.000 0.264 124 P C 0.330 177.666 177.300 0.060 0.000 1.183 124 P CA 0.851 63.987 63.100 0.060 0.000 0.763 124 P CB 0.675 32.394 31.700 0.032 0.000 0.807 125 G N 2.198 111.034 108.800 0.060 0.000 2.461 125 G HA2 0.549 4.518 3.960 0.014 0.000 0.329 125 G HA3 0.549 4.518 3.960 0.014 0.000 0.329 125 G C 0.178 175.106 174.900 0.045 0.000 1.170 125 G CA -0.597 44.539 45.100 0.060 0.000 0.935 125 G HN 0.580 nan 8.290 nan 0.000 0.492 126 G N -1.057 107.770 108.800 0.046 0.000 2.716 126 G HA2 0.455 4.424 3.960 0.014 0.000 0.251 126 G HA3 0.455 4.424 3.960 0.014 0.000 0.251 126 G C 1.388 176.308 174.900 0.034 0.000 1.224 126 G CA 0.504 45.626 45.100 0.036 0.000 0.891 126 G HN 1.140 nan 8.290 nan 0.000 0.561 127 A N -0.072 122.764 122.820 0.027 0.000 2.076 127 A HA -0.090 4.239 4.320 0.014 0.000 0.220 127 A C 1.895 179.495 177.584 0.026 0.000 1.160 127 A CA 2.139 54.191 52.037 0.024 0.000 0.653 127 A CB -0.324 18.688 19.000 0.019 0.000 0.801 127 A HN 0.683 nan 8.150 nan 0.000 0.455 128 D N 0.101 120.519 120.400 0.031 0.000 2.349 128 D HA 0.041 4.690 4.640 0.014 0.000 0.224 128 D C 0.772 177.093 176.300 0.036 0.000 1.029 128 D CA 0.529 54.548 54.000 0.032 0.000 0.879 128 D CB -1.308 39.513 40.800 0.035 0.000 0.906 128 D HN 0.392 nan 8.370 nan 0.000 0.528 129 V N -1.710 118.227 119.914 0.039 0.000 2.924 129 V HA 0.110 4.239 4.120 0.014 0.000 0.305 129 V C 0.917 177.031 176.094 0.032 0.000 1.073 129 V CA -0.315 62.009 62.300 0.041 0.000 1.098 129 V CB 1.101 32.952 31.823 0.047 0.000 1.000 129 V HN -0.225 nan 8.190 nan 0.000 0.484 130 D N 2.256 122.674 120.400 0.031 0.000 2.183 130 D HA 0.248 4.897 4.640 0.014 0.000 0.203 130 D C 0.706 177.019 176.300 0.022 0.000 0.969 130 D CA 1.984 55.998 54.000 0.024 0.000 0.842 130 D CB 0.374 41.186 40.800 0.021 0.000 0.957 130 D HN 1.046 nan 8.370 nan 0.000 0.484 131 A N -0.967 121.868 122.820 0.026 0.000 2.608 131 A HA 0.565 4.893 4.320 0.014 0.000 0.292 131 A C -1.129 176.475 177.584 0.033 0.000 1.066 131 A CA -0.588 51.464 52.037 0.025 0.000 0.676 131 A CB 1.591 20.605 19.000 0.024 0.000 1.277 131 A HN -0.108 nan 8.150 nan 0.000 0.413 132 T N 1.059 115.633 114.554 0.034 0.000 2.840 132 T HA 0.581 4.939 4.350 0.014 0.000 0.287 132 T C -1.093 173.635 174.700 0.047 0.000 0.991 132 T CA -0.285 61.841 62.100 0.044 0.000 0.964 132 T CB 1.166 70.059 68.868 0.042 0.000 0.954 132 T HN 0.743 nan 8.240 nan 0.000 0.438 133 V N 3.963 123.912 119.914 0.060 0.000 2.540 133 V HA 0.497 4.626 4.120 0.014 0.000 0.302 133 V C -0.277 175.868 176.094 0.085 0.000 1.035 133 V CA -0.785 61.558 62.300 0.071 0.000 0.873 133 V CB 2.093 33.968 31.823 0.086 0.000 0.992 133 V HN 0.678 nan 8.190 nan 0.000 0.428 134 V N 5.222 125.186 119.914 0.083 0.000 2.328 134 V HA 0.270 4.399 4.120 0.014 0.000 0.278 134 V C -0.398 175.765 176.094 0.116 0.000 1.021 134 V CA -0.717 61.639 62.300 0.094 0.000 0.838 134 V CB 1.005 32.866 31.823 0.063 0.000 0.999 134 V HN 0.774 nan 8.190 nan 0.000 0.447 135 Y N 4.514 124.817 120.300 0.006 0.000 2.620 135 Y HA 0.401 4.961 4.550 0.016 0.000 0.330 135 Y C 1.334 177.249 175.900 0.024 0.000 1.186 135 Y CA 1.679 59.758 58.100 -0.035 0.000 1.467 135 Y CB 0.667 39.029 38.460 -0.164 0.000 1.262 135 Y HN 0.895 nan 8.280 nan 0.000 0.550 136 G N 2.844 111.379 108.800 -0.442 0.000 2.254 136 G HA2 -0.286 3.683 3.960 0.014 0.000 0.225 136 G HA3 -0.286 3.683 3.960 0.014 0.000 0.225 136 G C 0.482 175.357 174.900 -0.043 0.000 1.003 136 G CA 0.330 45.312 45.100 -0.197 0.000 0.622 136 G HN 0.676 nan 8.290 nan 0.000 0.507 137 V N 1.229 121.137 119.914 -0.010 0.000 2.743 137 V HA 0.218 4.346 4.120 0.014 0.000 0.237 137 V C 1.567 177.629 176.094 -0.054 0.000 1.113 137 V CA 1.941 64.224 62.300 -0.027 0.000 1.141 137 V CB 0.256 32.072 31.823 -0.012 0.000 0.873 137 V HN 0.730 nan 8.190 nan 0.000 0.486 138 N N -0.198 118.483 118.700 -0.032 0.000 2.307 138 N HA -0.040 4.708 4.740 0.014 0.000 0.248 138 N C 1.264 176.733 175.510 -0.068 0.000 1.322 138 N CA 0.057 53.067 53.050 -0.068 0.000 0.861 138 N CB -0.652 37.817 38.487 -0.030 0.000 1.303 138 N HN 0.671 nan 8.380 nan 0.000 0.498 139 H N -0.807 118.202 119.070 -0.101 0.000 2.518 139 H HA 0.110 4.675 4.556 0.015 0.000 0.289 139 H C 1.463 176.764 175.328 -0.045 0.000 1.051 139 H CA 1.271 57.285 56.048 -0.058 0.000 1.280 139 H CB -0.630 29.098 29.762 -0.057 0.000 1.380 139 H HN 0.257 nan 8.280 nan 0.000 0.566 140 G N 1.374 109.908 108.800 -0.443 0.000 2.498 140 G HA2 -0.282 3.686 3.960 0.014 0.000 0.219 140 G HA3 -0.282 3.686 3.960 0.014 0.000 0.219 140 G C 1.833 176.660 174.900 -0.122 0.000 1.119 140 G CA 1.331 46.264 45.100 -0.278 0.000 0.766 140 G HN 0.650 nan 8.290 nan 0.000 0.552 141 T N -0.907 113.598 114.554 -0.082 0.000 3.072 141 T HA 0.223 4.582 4.350 0.014 0.000 0.266 141 T C 1.183 175.873 174.700 -0.017 0.000 1.127 141 T CA -0.165 61.911 62.100 -0.041 0.000 1.107 141 T CB -0.204 68.648 68.868 -0.026 0.000 0.910 141 T HN 0.109 nan 8.240 nan 0.000 0.513 142 L N 1.355 122.576 121.223 -0.003 0.000 2.456 142 L HA 0.344 4.693 4.340 0.014 0.000 0.272 142 L C 0.444 177.318 176.870 0.006 0.000 1.189 142 L CA 0.015 54.863 54.840 0.014 0.000 0.846 142 L CB 0.472 42.556 42.059 0.041 0.000 1.111 142 L HN 0.165 nan 8.230 nan 0.000 0.475 143 K N 0.126 120.530 120.400 0.007 0.000 2.328 143 K HA 0.234 4.562 4.320 0.014 0.000 0.246 143 K C 0.771 177.374 176.600 0.005 0.000 0.955 143 K CA -0.462 55.827 56.287 0.004 0.000 0.817 143 K CB 1.971 34.472 32.500 0.002 0.000 1.208 143 K HN 0.623 nan 8.250 nan 0.000 0.432 144 S N -0.784 114.918 115.700 0.003 0.000 2.465 144 S HA -0.160 4.319 4.470 0.014 0.000 0.241 144 S C 1.480 176.080 174.600 0.001 0.000 1.000 144 S CA 1.775 59.976 58.200 0.002 0.000 0.964 144 S CB -0.633 62.568 63.200 0.001 0.000 0.763 144 S HN 0.776 nan 8.310 nan 0.000 0.512 145 T N -1.683 112.873 114.554 0.003 0.000 3.081 145 T HA 0.166 4.524 4.350 0.014 0.000 0.250 145 T C 0.012 174.715 174.700 0.006 0.000 1.100 145 T CA -0.305 61.797 62.100 0.004 0.000 1.038 145 T CB -0.364 68.507 68.868 0.005 0.000 0.962 145 T HN 0.170 nan 8.240 nan 0.000 0.516 146 D N 2.920 123.323 120.400 0.006 0.000 2.424 146 D HA 0.201 4.849 4.640 0.014 0.000 0.244 146 D C 1.365 177.668 176.300 0.005 0.000 1.134 146 D CA 0.525 54.529 54.000 0.008 0.000 0.881 146 D CB 1.743 42.549 40.800 0.009 0.000 1.191 146 D HN 0.478 nan 8.370 nan 0.000 0.445 147 T N -1.889 112.670 114.554 0.010 0.000 2.964 147 T HA 0.192 4.550 4.350 0.014 0.000 0.250 147 T C 0.451 175.158 174.700 0.012 0.000 0.982 147 T CA -0.126 61.979 62.100 0.008 0.000 0.959 147 T CB 0.396 69.273 68.868 0.016 0.000 1.141 147 T HN 0.128 nan 8.240 nan 0.000 0.494 148 V N 3.520 123.448 119.914 0.023 0.000 2.447 148 V HA 0.657 4.785 4.120 0.014 0.000 0.292 148 V C -0.476 175.637 176.094 0.032 0.000 1.021 148 V CA -1.225 61.094 62.300 0.032 0.000 0.850 148 V CB 1.276 33.132 31.823 0.056 0.000 1.005 148 V HN 0.634 nan 8.190 nan 0.000 0.426 149 I N 1.436 122.020 120.570 0.024 0.000 3.108 149 I HA 0.910 5.089 4.170 0.014 0.000 0.312 149 I C -0.270 175.869 176.117 0.038 0.000 1.095 149 I CA -0.613 60.704 61.300 0.028 0.000 1.000 149 I CB 2.489 40.500 38.000 0.019 0.000 1.229 149 I HN 0.486 nan 8.210 nan 0.000 0.454 150 S N 1.418 117.147 115.700 0.048 0.000 2.501 150 S HA 0.339 4.817 4.470 0.014 0.000 0.301 150 S C 0.081 174.722 174.600 0.068 0.000 1.096 150 S CA -0.781 57.459 58.200 0.067 0.000 1.063 150 S CB 1.114 64.361 63.200 0.077 0.000 1.042 150 S HN 0.840 nan 8.310 nan 0.000 0.494 151 N N 2.665 121.416 118.700 0.085 0.000 2.362 151 N HA 0.241 4.989 4.740 0.014 0.000 0.204 151 N C 0.711 176.352 175.510 0.218 0.000 1.166 151 N CA 0.496 53.590 53.050 0.072 0.000 0.831 151 N CB -0.230 38.196 38.487 -0.102 0.000 1.008 151 N HN 0.895 nan 8.380 nan 0.000 0.472 152 A N 0.283 123.221 122.820 0.198 0.000 6.088 152 A HA -0.241 4.087 4.320 0.014 0.000 0.261 152 A C 0.321 178.051 177.584 0.244 0.000 2.138 152 A CA 0.785 52.933 52.037 0.185 0.000 0.708 152 A CB -1.831 17.254 19.000 0.143 0.000 1.068 152 A HN 0.570 nan 8.150 nan 0.000 0.364 156 T N 2.812 117.337 114.554 -0.049 0.000 2.788 156 T HA -0.070 4.288 4.350 0.014 0.000 0.268 156 T C 1.709 176.392 174.700 -0.028 0.000 1.044 156 T CA 1.753 63.834 62.100 -0.031 0.000 1.139 156 T CB -0.402 68.474 68.868 0.014 0.000 0.867 156 T HN 0.354 nan 8.240 nan 0.000 0.454 157 N N 0.002 118.713 118.700 0.018 0.000 2.364 157 N HA -0.050 4.699 4.740 0.014 0.000 0.183 157 N C 1.920 177.400 175.510 -0.048 0.000 1.022 157 N CA 0.684 53.762 53.050 0.046 0.000 0.883 157 N CB -0.267 38.330 38.487 0.184 0.000 0.965 157 N HN 0.396 nan 8.380 nan 0.000 0.438 158 C N -0.596 118.573 119.300 -0.218 0.000 2.522 158 C HA 0.209 4.677 4.460 0.014 0.000 0.280 158 C C 2.360 177.216 174.990 -0.224 0.000 1.303 158 C CA -0.000 58.817 59.018 -0.334 0.000 1.709 158 C CB -1.018 26.160 27.740 -0.936 0.000 2.071 158 C HN 0.446 nan 8.230 nan 0.000 0.492 159 L N 2.020 123.116 121.223 -0.212 0.000 2.072 159 L HA 0.195 4.543 4.340 0.014 0.000 0.205 159 L C 2.615 179.426 176.870 -0.100 0.000 1.079 159 L CA 2.458 57.212 54.840 -0.144 0.000 0.752 159 L CB -0.976 41.009 42.059 -0.124 0.000 0.906 159 L HN 0.350 nan 8.230 nan 0.000 0.436 160 A N 0.183 122.958 122.820 -0.075 0.000 1.877 160 A HA -0.072 4.256 4.320 0.014 0.000 0.216 160 A C -0.011 177.542 177.584 -0.052 0.000 1.186 160 A CA 1.800 53.803 52.037 -0.056 0.000 0.620 160 A CB -2.028 16.954 19.000 -0.030 0.000 0.822 160 A HN 0.451 nan 8.150 nan 0.000 0.443 161 P HA -0.077 nan 4.420 nan 0.000 0.222 161 P C 1.523 178.804 177.300 -0.031 0.000 1.147 161 P CA 0.546 63.632 63.100 -0.023 0.000 0.790 161 P CB -0.040 31.661 31.700 0.001 0.000 0.780 162 L N -1.060 120.133 121.223 -0.051 0.000 2.044 162 L HA -0.117 4.231 4.340 0.014 0.000 0.205 162 L C 2.166 178.975 176.870 -0.101 0.000 1.075 162 L CA 1.451 56.256 54.840 -0.059 0.000 0.747 162 L CB -0.571 41.444 42.059 -0.073 0.000 0.903 162 L HN -0.133 nan 8.230 nan 0.000 0.435 163 V N -0.106 119.732 119.914 -0.128 0.000 2.379 163 V HA -0.280 3.849 4.120 0.014 0.000 0.245 163 V C 2.437 178.441 176.094 -0.151 0.000 1.044 163 V CA 1.758 63.947 62.300 -0.185 0.000 1.036 163 V CB -0.422 31.301 31.823 -0.165 0.000 0.664 163 V HN 0.437 nan 8.190 nan 0.000 0.453 164 K N 0.798 121.139 120.400 -0.098 0.000 2.001 164 K HA -0.177 4.151 4.320 0.014 0.000 0.214 164 K C -0.189 176.369 176.600 -0.070 0.000 1.050 164 K CA 2.188 58.429 56.287 -0.076 0.000 0.934 164 K CB -1.151 31.316 32.500 -0.055 0.000 0.718 164 K HN 0.419 nan 8.250 nan 0.000 0.443 165 P HA -0.137 nan 4.420 nan 0.000 0.219 165 P C 1.374 178.647 177.300 -0.046 0.000 1.150 165 P CA 1.286 64.361 63.100 -0.041 0.000 0.814 165 P CB -0.035 31.651 31.700 -0.023 0.000 0.787 166 L N -0.465 120.711 121.223 -0.080 0.000 2.056 166 L HA -0.148 4.201 4.340 0.014 0.000 0.207 166 L C 2.559 179.368 176.870 -0.103 0.000 1.078 166 L CA 1.666 56.449 54.840 -0.096 0.000 0.749 166 L CB -1.172 40.749 42.059 -0.229 0.000 0.901 166 L HN 0.020 nan 8.230 nan 0.000 0.433 167 N N -0.053 118.566 118.700 -0.135 0.000 2.188 167 N HA -0.190 4.558 4.740 0.014 0.000 0.184 167 N C 1.472 176.954 175.510 -0.046 0.000 1.018 167 N CA 1.268 54.262 53.050 -0.094 0.000 0.858 167 N CB 0.016 38.442 38.487 -0.101 0.000 0.989 167 N HN 0.175 nan 8.380 nan 0.000 0.426 168 D N -0.210 120.164 120.400 -0.044 0.000 2.117 168 D HA -0.087 4.561 4.640 0.014 0.000 0.197 168 D C 1.453 177.744 176.300 -0.015 0.000 0.987 168 D CA 1.044 55.027 54.000 -0.028 0.000 0.829 168 D CB 0.083 40.864 40.800 -0.031 0.000 0.961 168 D HN 0.244 nan 8.370 nan 0.000 0.460 169 K N -0.579 119.816 120.400 -0.008 0.000 2.348 169 K HA 0.135 4.464 4.320 0.014 0.000 0.194 169 K C 1.635 178.247 176.600 0.020 0.000 1.052 169 K CA 0.054 56.344 56.287 0.004 0.000 1.004 169 K CB 0.658 33.161 32.500 0.005 0.000 0.873 169 K HN 0.132 nan 8.250 nan 0.000 0.523 170 L N -0.876 120.366 121.223 0.032 0.000 2.641 170 L HA 0.373 4.722 4.340 0.014 0.000 0.207 170 L C -0.150 176.759 176.870 0.066 0.000 1.049 170 L CA 1.392 56.270 54.840 0.063 0.000 0.866 170 L CB 0.629 42.757 42.059 0.115 0.000 1.264 170 L HN 0.291 nan 8.230 nan 0.000 0.483 171 G N 0.946 109.776 108.800 0.051 0.000 3.225 171 G HA2 -0.055 3.914 3.960 0.014 0.000 0.686 171 G HA3 -0.055 3.914 3.960 0.014 0.000 0.686 171 G C -1.341 173.609 174.900 0.084 0.000 1.105 171 G CA -0.142 44.982 45.100 0.041 0.000 0.831 171 G HN 0.426 nan 8.290 nan 0.000 0.578 172 L N 2.683 123.923 121.223 0.028 0.000 2.298 172 L HA 0.561 4.910 4.340 0.014 0.000 0.284 172 L C 1.307 178.217 176.870 0.067 0.000 1.013 172 L CA -1.025 53.850 54.840 0.059 0.000 0.824 172 L CB 1.218 43.194 42.059 -0.138 0.000 1.221 172 L HN 0.674 nan 8.230 nan 0.000 0.418 173 Q N 2.442 122.310 119.800 0.113 0.000 2.061 173 Q HA 0.182 4.531 4.340 0.014 0.000 0.195 173 Q C -0.454 175.583 176.000 0.062 0.000 0.967 173 Q CA 1.109 56.955 55.803 0.071 0.000 0.829 173 Q CB 0.416 29.195 28.738 0.067 0.000 0.900 173 Q HN 0.676 nan 8.270 nan 0.000 0.450 174 D N -1.494 118.960 120.400 0.090 0.000 2.661 174 D HA 0.549 5.198 4.640 0.014 0.000 0.228 174 D C -0.809 175.561 176.300 0.117 0.000 1.210 174 D CA -0.260 53.785 54.000 0.075 0.000 0.826 174 D CB 2.409 43.243 40.800 0.056 0.000 1.542 174 D HN 0.126 nan 8.370 nan 0.000 0.447 175 G N 0.416 109.268 108.800 0.087 0.000 2.706 175 G HA2 0.631 4.600 3.960 0.014 0.000 0.297 175 G HA3 0.631 4.600 3.960 0.014 0.000 0.297 175 G C -1.515 173.427 174.900 0.070 0.000 1.403 175 G CA -0.491 44.674 45.100 0.108 0.000 0.954 175 G HN 0.301 nan 8.290 nan 0.000 0.500 176 L N 1.976 123.245 121.223 0.076 0.000 2.409 176 L HA 0.618 4.966 4.340 0.014 0.000 0.272 176 L C -0.161 176.736 176.870 0.045 0.000 0.980 176 L CA -0.729 54.148 54.840 0.061 0.000 0.826 176 L CB 2.405 44.504 42.059 0.068 0.000 1.268 176 L HN 0.575 nan 8.230 nan 0.000 0.407 177 M N 2.583 122.198 119.600 0.025 0.000 2.364 177 M HA 0.556 5.044 4.480 0.014 0.000 0.334 177 M C -1.244 175.011 176.300 -0.076 0.000 1.107 177 M CA -0.023 55.266 55.300 -0.018 0.000 0.988 177 M CB 2.041 34.624 32.600 -0.028 0.000 1.673 177 M HN 0.496 nan 8.290 nan 0.000 0.441 178 T N 2.621 117.090 114.554 -0.142 0.000 2.786 178 T HA 0.321 4.680 4.350 0.014 0.000 0.283 178 T C -0.533 174.054 174.700 -0.188 0.000 0.992 178 T CA -0.393 61.526 62.100 -0.302 0.000 0.954 178 T CB 1.330 69.985 68.868 -0.355 0.000 0.934 178 T HN 0.719 nan 8.240 nan 0.000 0.440 179 T N 3.229 117.691 114.554 -0.153 0.000 2.749 179 T HA 0.434 4.793 4.350 0.014 0.000 0.287 179 T C -0.186 174.500 174.700 -0.022 0.000 0.970 179 T CA -0.535 61.557 62.100 -0.013 0.000 0.980 179 T CB 0.107 69.065 68.868 0.149 0.000 0.924 179 T HN 0.335 nan 8.240 nan 0.000 0.456 180 V N 7.856 127.753 119.914 -0.027 0.000 2.368 180 V HA 0.346 4.475 4.120 0.014 0.000 0.266 180 V C 0.229 176.332 176.094 0.016 0.000 1.045 180 V CA -0.625 61.663 62.300 -0.019 0.000 0.899 180 V CB 0.296 32.088 31.823 -0.052 0.000 1.006 180 V HN 0.810 nan 8.190 nan 0.000 0.470 181 H N 3.551 122.585 119.070 -0.059 0.000 2.600 181 H HA 0.672 5.237 4.556 0.014 0.000 0.357 181 H C 0.014 175.287 175.328 -0.091 0.000 1.106 181 H CA -0.258 55.743 56.048 -0.079 0.000 1.193 181 H CB 2.192 31.932 29.762 -0.036 0.000 1.594 181 H HN 0.711 nan 8.280 nan 0.000 0.526 182 A N 3.735 126.484 122.820 -0.117 0.000 2.507 182 A HA 0.150 4.479 4.320 0.014 0.000 0.235 182 A C -0.417 177.222 177.584 0.092 0.000 1.070 182 A CA -0.126 51.834 52.037 -0.128 0.000 0.768 182 A CB -0.413 18.435 19.000 -0.253 0.000 1.011 182 A HN 0.604 nan 8.150 nan 0.000 0.502 183 Y N 0.224 120.583 120.300 0.098 0.000 2.357 183 Y HA 0.527 5.085 4.550 0.014 0.000 0.340 183 Y C 0.756 176.708 175.900 0.088 0.000 1.260 183 Y CA -0.555 57.593 58.100 0.080 0.000 1.425 183 Y CB -0.318 38.168 38.460 0.043 0.000 1.326 183 Y HN 0.787 nan 8.280 nan 0.000 0.580 184 T N -2.097 112.643 114.554 0.311 0.000 2.864 184 T HA 0.333 4.692 4.350 0.014 0.000 0.289 184 T C 0.261 175.054 174.700 0.155 0.000 1.082 184 T CA -1.049 61.180 62.100 0.215 0.000 1.009 184 T CB 1.310 70.262 68.868 0.140 0.000 1.234 184 T HN 0.586 nan 8.240 nan 0.000 0.526 185 N N 0.656 119.429 118.700 0.121 0.000 2.571 185 N HA -0.047 4.701 4.740 0.014 0.000 0.189 185 N C 1.417 176.974 175.510 0.080 0.000 1.154 185 N CA 0.226 53.327 53.050 0.086 0.000 0.907 185 N CB -0.472 38.064 38.487 0.081 0.000 0.977 185 N HN 0.660 nan 8.380 nan 0.000 0.449 186 N N 0.562 119.317 118.700 0.091 0.000 2.381 186 N HA -0.076 4.672 4.740 0.014 0.000 0.182 186 N C 0.281 175.901 175.510 0.184 0.000 1.025 186 N CA 0.496 53.620 53.050 0.124 0.000 0.888 186 N CB 0.419 38.979 38.487 0.121 0.000 0.965 186 N HN 0.413 nan 8.380 nan 0.000 0.438 187 Q N 0.088 119.950 119.800 0.104 0.000 2.189 187 Q HA 0.355 4.703 4.340 0.014 0.000 0.193 187 Q C -0.202 175.819 176.000 0.034 0.000 1.034 187 Q CA -0.578 55.257 55.803 0.053 0.000 1.062 187 Q CB 1.685 30.433 28.738 0.016 0.000 1.118 187 Q HN 0.057 nan 8.270 nan 0.000 0.569 188 V N -2.355 117.552 119.914 -0.011 0.000 3.001 188 V HA 0.342 4.471 4.120 0.014 0.000 0.314 188 V C 0.180 176.230 176.094 -0.074 0.000 1.099 188 V CA -0.704 61.586 62.300 -0.016 0.000 0.989 188 V CB 1.266 33.104 31.823 0.024 0.000 1.040 188 V HN 0.794 nan 8.190 nan 0.000 0.434 189 L N 1.055 122.238 121.223 -0.066 0.000 2.127 189 L HA 0.251 4.599 4.340 0.014 0.000 0.203 189 L C 1.337 178.176 176.870 -0.051 0.000 1.080 189 L CA 1.883 56.673 54.840 -0.083 0.000 0.768 189 L CB 0.177 42.198 42.059 -0.064 0.000 0.924 189 L HN 0.989 nan 8.230 nan 0.000 0.444 190 T N -1.566 112.973 114.554 -0.026 0.000 2.900 190 T HA 0.227 4.586 4.350 0.014 0.000 0.303 190 T C -1.431 173.270 174.700 0.001 0.000 1.142 190 T CA -0.921 61.172 62.100 -0.012 0.000 1.007 190 T CB 1.266 70.130 68.868 -0.007 0.000 1.156 190 T HN -0.122 nan 8.240 nan 0.000 0.490 191 D N 1.877 122.279 120.400 0.003 0.000 2.493 191 D HA 0.412 5.060 4.640 0.014 0.000 0.240 191 D C -0.137 176.181 176.300 0.030 0.000 1.142 191 D CA 0.548 54.553 54.000 0.009 0.000 0.872 191 D CB 0.962 41.766 40.800 0.006 0.000 1.173 191 D HN 0.349 nan 8.370 nan 0.000 0.467 192 V N 2.792 122.735 119.914 0.048 0.000 3.242 192 V HA 0.196 4.325 4.120 0.014 0.000 0.298 192 V C -1.396 174.773 176.094 0.125 0.000 1.352 192 V CA -1.074 61.278 62.300 0.087 0.000 1.052 192 V CB 1.820 33.692 31.823 0.083 0.000 1.101 192 V HN 0.535 nan 8.190 nan 0.000 0.446 193 Y N 4.977 125.303 120.300 0.043 0.000 2.895 193 Y HA 0.239 4.798 4.550 0.014 0.000 0.334 193 Y C 0.012 175.969 175.900 0.096 0.000 1.261 193 Y CA 1.341 59.473 58.100 0.053 0.000 1.560 193 Y CB 0.066 38.540 38.460 0.023 0.000 1.253 193 Y HN 0.783 nan 8.280 nan 0.000 0.582 194 H N 5.040 123.817 119.070 -0.488 0.000 3.046 194 H HA 0.112 4.676 4.556 0.014 0.000 0.361 194 H C 0.408 175.482 175.328 -0.424 0.000 1.235 194 H CA -0.039 55.844 56.048 -0.275 0.000 1.146 194 H CB 1.697 31.375 29.762 -0.139 0.000 1.859 194 H HN 0.860 nan 8.280 nan 0.000 0.548 195 E N 1.484 121.637 120.200 -0.079 0.000 2.204 195 E HA -0.148 4.211 4.350 0.014 0.000 0.195 195 E C -0.248 176.396 176.600 0.072 0.000 0.990 195 E CA 0.912 57.307 56.400 -0.008 0.000 0.821 195 E CB 0.307 30.007 29.700 -0.000 0.000 0.750 195 E HN 0.288 nan 8.360 nan 0.000 0.477 196 D N 0.389 120.942 120.400 0.256 0.000 2.392 196 D HA 0.078 4.727 4.640 0.014 0.000 0.228 196 D C 0.609 176.840 176.300 -0.115 0.000 1.074 196 D CA -0.518 53.486 54.000 0.007 0.000 0.838 196 D CB 1.547 42.313 40.800 -0.058 0.000 1.067 196 D HN -0.012 nan 8.370 nan 0.000 0.511 197 L N 4.058 125.223 121.223 -0.097 0.000 2.265 197 L HA -0.038 4.311 4.340 0.014 0.000 0.215 197 L C 2.418 179.222 176.870 -0.109 0.000 1.117 197 L CA 1.185 55.962 54.840 -0.104 0.000 0.782 197 L CB -0.333 41.680 42.059 -0.077 0.000 0.914 197 L HN 0.400 nan 8.230 nan 0.000 0.441 198 R N -0.887 119.543 120.500 -0.117 0.000 2.100 198 R HA 0.030 4.379 4.340 0.014 0.000 0.220 198 R C 2.127 178.331 176.300 -0.160 0.000 1.091 198 R CA 0.575 56.610 56.100 -0.108 0.000 0.986 198 R CB -0.261 29.994 30.300 -0.075 0.000 0.888 198 R HN 0.306 nan 8.270 nan 0.000 0.444 199 R N 0.787 121.114 120.500 -0.288 0.000 2.280 199 R HA 0.049 4.398 4.340 0.014 0.000 0.207 199 R C 1.866 177.923 176.300 -0.404 0.000 1.043 199 R CA 0.725 56.563 56.100 -0.436 0.000 1.006 199 R CB -0.076 29.754 30.300 -0.784 0.000 0.885 199 R HN 0.157 nan 8.270 nan 0.000 0.467 200 A N 1.148 123.808 122.820 -0.266 0.000 2.209 200 A HA -0.033 4.295 4.320 0.014 0.000 0.212 200 A C 0.468 178.019 177.584 -0.054 0.000 1.158 200 A CA 0.617 52.603 52.037 -0.086 0.000 0.742 200 A CB 0.032 18.990 19.000 -0.071 0.000 0.790 200 A HN 0.010 nan 8.150 nan 0.000 0.472 201 R N 0.191 120.647 120.500 -0.073 0.000 2.474 201 R HA 0.318 4.666 4.340 0.014 0.000 0.295 201 R C 0.076 176.354 176.300 -0.038 0.000 0.980 201 R CA -0.374 55.700 56.100 -0.043 0.000 0.934 201 R CB 0.641 30.918 30.300 -0.039 0.000 1.101 201 R HN 0.198 nan 8.270 nan 0.000 0.469 202 S N 1.404 117.089 115.700 -0.026 0.000 2.885 202 S HA -0.071 4.407 4.470 0.014 0.000 0.334 202 S C 1.382 175.964 174.600 -0.030 0.000 1.224 202 S CA 0.363 58.544 58.200 -0.032 0.000 1.080 202 S CB 0.225 63.412 63.200 -0.022 0.000 0.801 202 S HN 0.644 nan 8.310 nan 0.000 0.510 203 A N 4.318 127.102 122.820 -0.059 0.000 2.066 203 A HA 0.014 4.343 4.320 0.014 0.000 0.218 203 A C 2.231 179.831 177.584 0.026 0.000 1.157 203 A CA 1.507 53.527 52.037 -0.029 0.000 0.670 203 A CB -0.884 18.047 19.000 -0.114 0.000 0.804 203 A HN 1.048 nan 8.150 nan 0.000 0.453 204 T N -4.288 110.242 114.554 -0.039 0.000 3.067 204 T HA 0.126 4.484 4.350 0.014 0.000 0.257 204 T C 1.386 176.121 174.700 0.058 0.000 1.105 204 T CA 0.805 62.922 62.100 0.028 0.000 1.104 204 T CB -0.032 68.816 68.868 -0.034 0.000 0.925 204 T HN 0.210 nan 8.240 nan 0.000 0.498 205 M N 0.692 120.314 119.600 0.036 0.000 2.331 205 M HA 0.435 4.924 4.480 0.014 0.000 0.266 205 M C 0.050 176.371 176.300 0.034 0.000 1.055 205 M CA 0.069 55.388 55.300 0.031 0.000 1.048 205 M CB 0.457 33.066 32.600 0.015 0.000 1.460 205 M HN 0.083 nan 8.290 nan 0.000 0.519 206 S N 0.189 115.914 115.700 0.042 0.000 2.595 206 S HA 0.650 5.129 4.470 0.014 0.000 0.281 206 S C -0.367 174.263 174.600 0.051 0.000 1.117 206 S CA -0.700 57.522 58.200 0.038 0.000 0.873 206 S CB 2.613 65.826 63.200 0.023 0.000 1.108 206 S HN 0.195 nan 8.310 nan 0.000 0.477 207 M N 2.470 122.097 119.600 0.044 0.000 2.184 207 M HA 0.390 4.879 4.480 0.014 0.000 0.351 207 M C -0.859 175.467 176.300 0.045 0.000 1.395 207 M CA 0.515 55.844 55.300 0.049 0.000 1.117 207 M CB -0.094 32.533 32.600 0.046 0.000 1.708 207 M HN 0.406 nan 8.290 nan 0.000 0.468 208 I N 5.697 126.296 120.570 0.048 0.000 2.466 208 I HA 0.343 4.521 4.170 0.014 0.000 0.279 208 I C -2.316 173.832 176.117 0.052 0.000 1.033 208 I CA -2.079 59.241 61.300 0.033 0.000 1.123 208 I CB 1.517 39.524 38.000 0.011 0.000 1.237 208 I HN 0.310 nan 8.210 nan 0.000 0.460 209 P HA 0.156 nan 4.420 nan 0.000 0.268 209 P C -0.330 177.018 177.300 0.079 0.000 1.205 209 P CA 0.158 63.342 63.100 0.141 0.000 0.771 209 P CB 0.945 32.716 31.700 0.120 0.000 0.858 210 T N 1.134 115.758 114.554 0.117 0.000 2.840 210 T HA 0.299 4.657 4.350 0.014 0.000 0.317 210 T C -1.021 173.726 174.700 0.078 0.000 1.401 210 T CA -0.917 61.212 62.100 0.047 0.000 1.028 210 T CB 0.861 69.723 68.868 -0.011 0.000 1.317 210 T HN 0.155 nan 8.240 nan 0.000 0.495 211 K N 1.445 121.867 120.400 0.037 0.000 2.258 211 K HA 0.519 4.847 4.320 0.014 0.000 0.264 211 K C -0.235 176.382 176.600 0.028 0.000 1.007 211 K CA -0.239 56.074 56.287 0.044 0.000 0.941 211 K CB 0.986 33.497 32.500 0.017 0.000 0.966 211 K HN 0.504 nan 8.250 nan 0.000 0.480 212 T N -0.376 114.201 114.554 0.038 0.000 2.952 212 T HA 0.383 4.742 4.350 0.014 0.000 0.305 212 T C 0.575 175.286 174.700 0.017 0.000 1.064 212 T CA -0.681 61.428 62.100 0.014 0.000 1.008 212 T CB 1.407 70.280 68.868 0.008 0.000 1.078 212 T HN 0.608 nan 8.240 nan 0.000 0.459 213 G N 1.634 110.437 108.800 0.006 0.000 2.985 213 G HA2 0.352 4.320 3.960 0.014 0.000 0.209 213 G HA3 0.352 4.320 3.960 0.014 0.000 0.209 213 G C 1.479 176.382 174.900 0.006 0.000 1.165 213 G CA 0.593 45.698 45.100 0.008 0.000 0.776 213 G HN 0.938 nan 8.290 nan 0.000 0.541 214 A N 1.116 123.937 122.820 0.003 0.000 1.933 214 A HA 0.262 4.591 4.320 0.014 0.000 0.218 214 A C 2.713 180.292 177.584 -0.009 0.000 1.175 214 A CA 2.062 54.096 52.037 -0.005 0.000 0.628 214 A CB -0.490 18.503 19.000 -0.011 0.000 0.814 214 A HN 0.592 nan 8.150 nan 0.000 0.444 215 A N -0.232 122.586 122.820 -0.004 0.000 1.897 215 A HA 0.264 4.592 4.320 0.014 0.000 0.215 215 A C 2.487 180.069 177.584 -0.003 0.000 1.181 215 A CA 1.755 53.788 52.037 -0.006 0.000 0.620 215 A CB -0.987 18.016 19.000 0.005 0.000 0.821 215 A HN 1.029 nan 8.150 nan 0.000 0.443 216 A N -0.111 122.712 122.820 0.004 0.000 1.972 216 A HA 0.171 4.499 4.320 0.014 0.000 0.219 216 A C 2.377 179.962 177.584 0.002 0.000 1.169 216 A CA 1.908 53.947 52.037 0.004 0.000 0.635 216 A CB -0.811 18.194 19.000 0.008 0.000 0.810 216 A HN 1.037 nan 8.150 nan 0.000 0.446 217 A N -0.639 122.182 122.820 0.003 0.000 2.066 217 A HA 0.121 4.449 4.320 0.014 0.000 0.218 217 A C 2.051 179.636 177.584 0.001 0.000 1.157 217 A CA 1.295 53.335 52.037 0.006 0.000 0.670 217 A CB -0.667 18.340 19.000 0.012 0.000 0.804 217 A HN 0.347 nan 8.150 nan 0.000 0.453 218 V N 0.050 119.959 119.914 -0.009 0.000 2.469 218 V HA -0.232 3.896 4.120 0.014 0.000 0.251 218 V C 2.721 178.806 176.094 -0.015 0.000 1.064 218 V CA 1.850 64.140 62.300 -0.017 0.000 1.066 218 V CB -1.287 30.516 31.823 -0.032 0.000 0.667 218 V HN 0.620 nan 8.190 nan 0.000 0.461 219 G N -0.658 108.136 108.800 -0.011 0.000 2.470 219 G HA2 -0.234 3.734 3.960 0.014 0.000 0.220 219 G HA3 -0.234 3.734 3.960 0.014 0.000 0.220 219 G C 1.228 176.125 174.900 -0.005 0.000 1.121 219 G CA 0.879 45.974 45.100 -0.009 0.000 0.766 219 G HN 0.499 nan 8.290 nan 0.000 0.553 220 D N -0.075 120.325 120.400 0.000 0.000 2.183 220 D HA -0.076 4.572 4.640 0.014 0.000 0.203 220 D C 2.862 179.163 176.300 0.002 0.000 0.969 220 D CA 1.447 55.450 54.000 0.005 0.000 0.842 220 D CB 0.055 40.863 40.800 0.013 0.000 0.957 220 D HN 0.391 nan 8.370 nan 0.000 0.484 221 V N -1.955 117.959 119.914 -0.000 0.000 3.307 221 V HA 0.218 4.347 4.120 0.014 0.000 0.253 221 V C 0.815 176.899 176.094 -0.016 0.000 1.149 221 V CA 0.265 62.564 62.300 -0.003 0.000 1.112 221 V CB 0.007 31.833 31.823 0.006 0.000 0.777 221 V HN -0.043 nan 8.190 nan 0.000 0.464 222 L N 1.147 122.358 121.223 -0.020 0.000 2.470 222 L HA 0.458 4.806 4.340 0.014 0.000 0.253 222 L C -2.025 174.831 176.870 -0.023 0.000 1.163 222 L CA -1.422 53.401 54.840 -0.027 0.000 0.932 222 L CB 1.771 43.808 42.059 -0.037 0.000 1.213 222 L HN 0.028 nan 8.230 nan 0.000 0.485 223 P HA -0.213 nan 4.420 nan 0.000 0.219 223 P C 1.373 178.664 177.300 -0.015 0.000 1.146 223 P CA 0.998 64.090 63.100 -0.015 0.000 0.808 223 P CB 0.183 31.875 31.700 -0.013 0.000 0.779 224 E N 0.202 120.390 120.200 -0.019 0.000 2.331 224 E HA -0.157 4.201 4.350 0.014 0.000 0.199 224 E C 1.208 177.797 176.600 -0.019 0.000 1.008 224 E CA 1.083 57.471 56.400 -0.019 0.000 0.843 224 E CB -0.929 28.757 29.700 -0.022 0.000 0.761 224 E HN 0.342 nan 8.360 nan 0.000 0.507 225 L N 1.418 122.627 121.223 -0.022 0.000 2.910 225 L HA 0.240 4.588 4.340 0.014 0.000 0.252 225 L C 0.258 177.119 176.870 -0.015 0.000 1.195 225 L CA -0.615 54.212 54.840 -0.022 0.000 1.003 225 L CB 0.202 42.240 42.059 -0.036 0.000 1.328 225 L HN -0.104 nan 8.230 nan 0.000 0.540 226 D N 0.761 121.155 120.400 -0.011 0.000 2.450 226 D HA 0.260 4.909 4.640 0.014 0.000 0.247 226 D C 1.356 177.654 176.300 -0.003 0.000 1.162 226 D CA 1.586 55.582 54.000 -0.006 0.000 0.879 226 D CB 0.900 41.698 40.800 -0.004 0.000 1.163 226 D HN 0.302 nan 8.370 nan 0.000 0.472 227 G N 4.030 112.830 108.800 -0.000 0.000 2.179 227 G HA2 -0.288 3.680 3.960 0.014 0.000 0.260 227 G HA3 -0.288 3.680 3.960 0.014 0.000 0.260 227 G C 1.143 176.046 174.900 0.005 0.000 0.977 227 G CA 0.347 45.449 45.100 0.003 0.000 0.641 227 G HN 0.524 nan 8.290 nan 0.000 0.533 228 K N -0.360 120.042 120.400 0.003 0.000 2.367 228 K HA 0.438 4.766 4.320 0.014 0.000 0.194 228 K C 0.869 177.475 176.600 0.011 0.000 1.027 228 K CA 0.372 56.663 56.287 0.007 0.000 1.075 228 K CB 0.477 32.978 32.500 0.003 0.000 0.845 228 K HN 0.508 nan 8.250 nan 0.000 0.529 229 L N 0.559 121.785 121.223 0.006 0.000 2.370 229 L HA 0.436 4.785 4.340 0.014 0.000 0.266 229 L C -0.334 176.546 176.870 0.016 0.000 1.002 229 L CA -0.879 53.967 54.840 0.009 0.000 0.818 229 L CB 1.804 43.858 42.059 -0.008 0.000 1.325 229 L HN -0.140 nan 8.230 nan 0.000 0.418 230 N N 0.137 118.853 118.700 0.027 0.000 2.732 230 N HA 0.866 5.615 4.740 0.014 0.000 0.259 230 N C -0.975 174.567 175.510 0.054 0.000 1.402 230 N CA 0.076 53.148 53.050 0.037 0.000 0.829 230 N CB 2.836 41.347 38.487 0.039 0.000 1.495 230 N HN 0.810 nan 8.380 nan 0.000 0.511 231 G N -0.627 108.220 108.800 0.079 0.000 2.340 231 G HA2 0.434 4.402 3.960 0.014 0.000 0.299 231 G HA3 0.434 4.402 3.960 0.014 0.000 0.299 231 G C -2.213 172.809 174.900 0.203 0.000 1.291 231 G CA -0.352 44.822 45.100 0.124 0.000 0.841 231 G HN 0.725 nan 8.290 nan 0.000 0.500 232 Y N -2.249 118.052 120.300 0.002 0.000 2.728 232 Y HA 0.879 5.438 4.550 0.014 0.000 0.330 232 Y C -0.259 175.645 175.900 0.007 0.000 1.234 232 Y CA -1.063 57.036 58.100 -0.002 0.000 1.070 232 Y CB 1.221 39.678 38.460 -0.006 0.000 1.300 232 Y HN 1.335 nan 8.280 nan 0.000 0.467 233 A N 1.463 124.271 122.820 -0.019 0.000 2.355 233 A HA 0.806 5.135 4.320 0.014 0.000 0.324 233 A C -1.413 176.149 177.584 -0.036 0.000 1.117 233 A CA -0.945 51.033 52.037 -0.098 0.000 0.785 233 A CB 0.856 19.832 19.000 -0.039 0.000 1.254 233 A HN 0.693 nan 8.150 nan 0.000 0.453 234 I N 2.732 123.262 120.570 -0.067 0.000 2.382 234 I HA 0.301 4.479 4.170 0.014 0.000 0.285 234 I C -0.143 175.999 176.117 0.042 0.000 1.007 234 I CA -0.723 60.590 61.300 0.021 0.000 1.142 234 I CB 1.233 39.235 38.000 0.004 0.000 1.289 234 I HN 0.544 nan 8.210 nan 0.000 0.453 235 R N 5.472 126.004 120.500 0.054 0.000 2.389 235 R HA 0.477 4.825 4.340 0.014 0.000 0.295 235 R C -0.332 176.018 176.300 0.084 0.000 1.075 235 R CA -0.283 55.864 56.100 0.078 0.000 1.005 235 R CB 1.437 31.780 30.300 0.071 0.000 0.987 235 R HN 0.546 nan 8.270 nan 0.000 0.452 236 V N 0.304 120.267 119.914 0.080 0.000 3.074 236 V HA 0.581 4.709 4.120 0.014 0.000 0.314 236 V C -2.512 173.628 176.094 0.077 0.000 1.117 236 V CA -2.723 59.619 62.300 0.069 0.000 1.014 236 V CB 2.473 34.316 31.823 0.033 0.000 1.057 236 V HN 0.456 nan 8.190 nan 0.000 0.438 237 P HA 0.260 nan 4.420 nan 0.000 0.230 237 P C -0.321 176.949 177.300 -0.051 0.000 1.791 237 P CA 0.393 63.605 63.100 0.186 0.000 1.020 237 P CB -0.654 31.163 31.700 0.195 0.000 1.977 238 T N -2.735 111.569 114.554 -0.417 0.000 2.906 238 T HA 0.425 4.784 4.350 0.014 0.000 0.295 238 T C 0.664 174.774 174.700 -0.983 0.000 1.061 238 T CA -0.797 61.017 62.100 -0.477 0.000 1.000 238 T CB 1.440 70.156 68.868 -0.254 0.000 1.103 238 T HN 0.008 nan 8.240 nan 0.000 0.486 239 I N 0.438 120.670 120.570 -0.565 0.000 2.716 239 I HA 0.226 4.404 4.170 0.014 0.000 0.259 239 I C 0.129 176.101 176.117 -0.242 0.000 1.172 239 I CA 0.660 61.728 61.300 -0.387 0.000 1.478 239 I CB 0.028 37.992 38.000 -0.059 0.000 1.104 239 I HN 0.739 nan 8.210 nan 0.000 0.439 240 N N -0.841 117.720 118.700 -0.231 0.000 2.859 240 N HA 0.399 5.148 4.740 0.014 0.000 0.250 240 N C -1.593 173.812 175.510 -0.175 0.000 1.341 240 N CA 0.106 53.057 53.050 -0.165 0.000 0.881 240 N CB 1.814 40.226 38.487 -0.125 0.000 1.516 240 N HN -0.151 nan 8.380 nan 0.000 0.503 241 V N 0.122 119.922 119.914 -0.190 0.000 3.313 241 V HA -0.059 4.070 4.120 0.014 0.000 0.477 241 V C -0.731 175.183 176.094 -0.300 0.000 0.682 241 V CA 0.081 62.265 62.300 -0.193 0.000 2.019 241 V CB -1.321 30.459 31.823 -0.070 0.000 2.473 241 V HN 0.803 nan 8.190 nan 0.000 0.500 242 S N 3.378 118.789 115.700 -0.482 0.000 2.697 242 S HA 0.930 5.409 4.470 0.014 0.000 0.289 242 S C -0.596 173.848 174.600 -0.261 0.000 1.149 242 S CA -0.493 57.365 58.200 -0.571 0.000 0.850 242 S CB 2.683 65.159 63.200 -1.205 0.000 1.151 242 S HN 1.075 nan 8.310 nan 0.000 0.491 243 I N 1.273 121.787 120.570 -0.093 0.000 2.569 243 I HA 0.518 4.697 4.170 0.014 0.000 0.290 243 I C -1.574 174.566 176.117 0.039 0.000 1.088 243 I CA -0.758 60.489 61.300 -0.088 0.000 1.047 243 I CB 1.405 39.074 38.000 -0.553 0.000 1.237 243 I HN 0.376 nan 8.210 nan 0.000 0.421 244 V N 6.527 126.464 119.914 0.038 0.000 2.432 244 V HA 0.276 4.405 4.120 0.014 0.000 0.275 244 V C -0.230 175.787 176.094 -0.128 0.000 1.043 244 V CA -0.216 62.055 62.300 -0.048 0.000 0.925 244 V CB 1.294 33.048 31.823 -0.114 0.000 0.985 244 V HN 0.601 nan 8.190 nan 0.000 0.466 245 D N 5.061 125.394 120.400 -0.111 0.000 2.460 245 D HA 0.302 4.951 4.640 0.014 0.000 0.232 245 D C -1.047 175.218 176.300 -0.058 0.000 1.079 245 D CA -0.428 53.508 54.000 -0.106 0.000 0.864 245 D CB 1.686 42.417 40.800 -0.116 0.000 1.048 245 D HN 0.368 nan 8.370 nan 0.000 0.523 246 L N 2.924 124.134 121.223 -0.022 0.000 2.287 246 L HA 0.449 4.798 4.340 0.014 0.000 0.287 246 L C -0.924 176.007 176.870 0.102 0.000 1.022 246 L CA -0.218 54.645 54.840 0.038 0.000 0.814 246 L CB 1.667 43.754 42.059 0.046 0.000 1.217 246 L HN 0.099 nan 8.230 nan 0.000 0.420 247 S N 5.880 121.639 115.700 0.099 0.000 2.437 247 S HA 0.773 5.252 4.470 0.014 0.000 0.305 247 S C -0.822 173.889 174.600 0.185 0.000 1.109 247 S CA -0.369 57.885 58.200 0.090 0.000 1.099 247 S CB 0.691 63.909 63.200 0.029 0.000 1.004 247 S HN 0.532 nan 8.310 nan 0.000 0.475 248 F N -0.018 119.925 119.950 -0.012 0.000 2.613 248 F HA 0.789 5.324 4.527 0.015 0.000 0.310 248 F C -1.342 174.455 175.800 -0.006 0.000 1.085 248 F CA -1.358 56.637 58.000 -0.009 0.000 0.945 248 F CB 0.770 39.764 39.000 -0.010 0.000 1.298 248 F HN 0.199 nan 8.300 nan 0.000 0.455 249 V N 3.184 123.165 119.914 0.112 0.000 2.385 249 V HA 0.639 4.767 4.120 0.014 0.000 0.269 249 V C 0.584 176.767 176.094 0.148 0.000 1.043 249 V CA -0.338 61.973 62.300 0.018 0.000 0.906 249 V CB 0.413 32.258 31.823 0.037 0.000 0.995 249 V HN 1.074 nan 8.190 nan 0.000 0.467 250 A N 4.397 127.226 122.820 0.016 0.000 2.371 250 A HA 0.349 4.678 4.320 0.014 0.000 0.257 250 A C 1.257 178.895 177.584 0.090 0.000 1.089 250 A CA -0.326 51.800 52.037 0.149 0.000 0.794 250 A CB 0.294 19.327 19.000 0.055 0.000 1.029 250 A HN 0.896 nan 8.150 nan 0.000 0.488 251 K N 0.270 120.731 120.400 0.101 0.000 2.365 251 K HA -0.067 4.261 4.320 0.014 0.000 0.199 251 K C 0.637 177.260 176.600 0.037 0.000 1.045 251 K CA 1.114 57.436 56.287 0.058 0.000 0.962 251 K CB -0.037 32.495 32.500 0.053 0.000 0.759 251 K HN 0.805 nan 8.250 nan 0.000 0.469 252 R N -0.923 119.598 120.500 0.036 0.000 2.781 252 R HA 0.302 4.650 4.340 0.014 0.000 0.269 252 R C -1.184 175.122 176.300 0.010 0.000 1.025 252 R CA -1.063 55.048 56.100 0.020 0.000 0.914 252 R CB 0.102 30.415 30.300 0.020 0.000 1.236 252 R HN -0.209 nan 8.270 nan 0.000 0.465 253 N N 0.245 118.947 118.700 0.002 0.000 2.454 253 N HA 0.159 4.907 4.740 0.014 0.000 0.254 253 N C -0.578 174.931 175.510 -0.002 0.000 1.228 253 N CA 0.398 53.444 53.050 -0.006 0.000 0.900 253 N CB 1.193 39.677 38.487 -0.006 0.000 1.089 253 N HN 0.630 nan 8.380 nan 0.000 0.449 254 T N -1.109 113.438 114.554 -0.011 0.000 2.647 254 T HA 0.715 5.073 4.350 0.014 0.000 0.295 254 T C -1.064 173.631 174.700 -0.009 0.000 1.126 254 T CA -0.533 61.565 62.100 -0.002 0.000 1.040 254 T CB 0.820 69.694 68.868 0.010 0.000 1.472 254 T HN 0.605 nan 8.240 nan 0.000 0.500 255 T N -1.217 113.338 114.554 0.001 0.000 2.883 255 T HA 0.544 4.903 4.350 0.014 0.000 0.296 255 T C 1.167 175.874 174.700 0.011 0.000 1.117 255 T CA -0.345 61.756 62.100 0.002 0.000 1.006 255 T CB 0.983 69.856 68.868 0.008 0.000 1.191 255 T HN 0.275 nan 8.240 nan 0.000 0.508 256 V N 1.168 121.089 119.914 0.011 0.000 2.282 256 V HA -0.168 3.961 4.120 0.014 0.000 0.249 256 V C 2.649 178.771 176.094 0.046 0.000 1.057 256 V CA 2.339 64.655 62.300 0.025 0.000 1.032 256 V CB -1.039 30.796 31.823 0.021 0.000 0.645 256 V HN 0.932 nan 8.190 nan 0.000 0.447 257 E N -0.124 120.100 120.200 0.040 0.000 2.077 257 E HA -0.218 4.141 4.350 0.014 0.000 0.193 257 E C 2.216 178.844 176.600 0.046 0.000 0.989 257 E CA 1.468 57.896 56.400 0.047 0.000 0.800 257 E CB -0.265 29.456 29.700 0.034 0.000 0.746 257 E HN 0.741 nan 8.360 nan 0.000 0.452 258 E N 0.288 120.511 120.200 0.038 0.000 2.047 258 E HA -0.160 4.198 4.350 0.014 0.000 0.191 258 E C 1.980 178.612 176.600 0.053 0.000 0.987 258 E CA 1.223 57.645 56.400 0.037 0.000 0.799 258 E CB 0.090 29.808 29.700 0.030 0.000 0.752 258 E HN 0.073 nan 8.360 nan 0.000 0.449 259 V N 1.656 121.612 119.914 0.069 0.000 2.255 259 V HA -0.325 3.804 4.120 0.014 0.000 0.247 259 V C 2.017 178.181 176.094 0.116 0.000 1.051 259 V CA 2.363 64.725 62.300 0.102 0.000 1.018 259 V CB -0.806 31.083 31.823 0.110 0.000 0.641 259 V HN 0.365 nan 8.190 nan 0.000 0.445 260 N N -0.005 118.774 118.700 0.131 0.000 2.120 260 N HA -0.142 4.607 4.740 0.014 0.000 0.188 260 N C 1.941 177.518 175.510 0.111 0.000 1.024 260 N CA 1.133 54.312 53.050 0.215 0.000 0.852 260 N CB -0.401 38.238 38.487 0.254 0.000 1.003 260 N HN 0.543 nan 8.380 nan 0.000 0.424 261 G N 1.373 110.197 108.800 0.041 0.000 2.440 261 G HA2 -0.218 3.751 3.960 0.014 0.000 0.218 261 G HA3 -0.218 3.751 3.960 0.014 0.000 0.218 261 G C 1.479 176.349 174.900 -0.051 0.000 1.154 261 G CA 0.523 45.603 45.100 -0.034 0.000 0.767 261 G HN 0.204 nan 8.290 nan 0.000 0.552 262 I N 0.288 120.856 120.570 -0.003 0.000 2.163 262 I HA -0.166 4.013 4.170 0.014 0.000 0.243 262 I C 2.735 178.845 176.117 -0.012 0.000 1.085 262 I CA 0.821 62.120 61.300 -0.002 0.000 1.347 262 I CB -0.211 37.806 38.000 0.028 0.000 1.044 262 I HN 0.136 nan 8.210 nan 0.000 0.408 263 L N 0.355 121.592 121.223 0.022 0.000 2.046 263 L HA -0.219 4.130 4.340 0.014 0.000 0.208 263 L C 2.588 179.427 176.870 -0.051 0.000 1.077 263 L CA 1.169 56.042 54.840 0.055 0.000 0.747 263 L CB -0.560 41.611 42.059 0.188 0.000 0.896 263 L HN 0.172 nan 8.230 nan 0.000 0.432 264 K N 0.865 121.079 120.400 -0.310 0.000 2.026 264 K HA -0.135 4.193 4.320 0.014 0.000 0.208 264 K C 2.027 178.468 176.600 -0.265 0.000 1.048 264 K CA 1.756 57.659 56.287 -0.640 0.000 0.929 264 K CB -0.444 31.457 32.500 -0.997 0.000 0.713 264 K HN 0.194 nan 8.250 nan 0.000 0.439 265 A N 0.494 123.214 122.820 -0.167 0.000 1.933 265 A HA -0.015 4.314 4.320 0.014 0.000 0.218 265 A C 2.372 179.922 177.584 -0.056 0.000 1.175 265 A CA 1.992 53.974 52.037 -0.092 0.000 0.628 265 A CB -1.024 17.937 19.000 -0.065 0.000 0.814 265 A HN 0.455 nan 8.150 nan 0.000 0.444 266 A N 0.320 123.114 122.820 -0.043 0.000 1.930 266 A HA -0.067 4.262 4.320 0.014 0.000 0.217 266 A C 2.457 180.040 177.584 -0.001 0.000 1.175 266 A CA 2.141 54.169 52.037 -0.016 0.000 0.627 266 A CB -0.901 18.096 19.000 -0.005 0.000 0.815 266 A HN 1.024 nan 8.150 nan 0.000 0.443 267 S N -0.347 115.356 115.700 0.004 0.000 2.474 267 S HA -0.091 4.387 4.470 0.014 0.000 0.235 267 S C 1.292 175.908 174.600 0.026 0.000 0.997 267 S CA 1.316 59.540 58.200 0.039 0.000 0.949 267 S CB -0.268 62.986 63.200 0.089 0.000 0.766 267 S HN 0.674 nan 8.310 nan 0.000 0.517 268 E N 0.555 120.751 120.200 -0.005 0.000 2.472 268 E HA 0.280 4.639 4.350 0.014 0.000 0.196 268 E C 1.269 177.868 176.600 -0.002 0.000 1.033 268 E CA 0.230 56.628 56.400 -0.004 0.000 0.886 268 E CB 0.528 30.214 29.700 -0.025 0.000 0.944 268 E HN 0.659 nan 8.360 nan 0.000 0.492 269 G N 1.204 110.002 108.800 -0.003 0.000 3.244 269 G HA2 -0.075 3.894 3.960 0.014 0.000 0.197 269 G HA3 -0.075 3.894 3.960 0.014 0.000 0.197 269 G C 0.858 175.759 174.900 0.002 0.000 1.531 269 G CA 0.142 45.240 45.100 -0.003 0.000 0.747 269 G HN 0.171 nan 8.290 nan 0.000 0.763 270 E N 0.044 120.241 120.200 -0.005 0.000 2.160 270 E HA -0.092 4.267 4.350 0.014 0.000 0.195 270 E C 1.464 178.065 176.600 0.001 0.000 0.991 270 E CA 1.036 57.432 56.400 -0.007 0.000 0.810 270 E CB -0.221 29.468 29.700 -0.018 0.000 0.742 270 E HN 0.318 nan 8.360 nan 0.000 0.466 271 L N 1.090 122.318 121.223 0.009 0.000 2.872 271 L HA 0.229 4.577 4.340 0.014 0.000 0.245 271 L C 0.572 177.468 176.870 0.042 0.000 1.211 271 L CA -0.455 54.398 54.840 0.022 0.000 1.013 271 L CB 0.200 42.271 42.059 0.021 0.000 1.326 271 L HN -0.014 nan 8.230 nan 0.000 0.525 272 K N 0.737 121.161 120.400 0.039 0.000 2.484 272 K HA 0.186 4.515 4.320 0.014 0.000 0.280 272 K C 1.267 177.905 176.600 0.063 0.000 1.013 272 K CA 1.107 57.423 56.287 0.049 0.000 1.029 272 K CB 0.351 32.873 32.500 0.037 0.000 0.902 272 K HN 0.247 nan 8.250 nan 0.000 0.481 273 G N 3.400 112.244 108.800 0.073 0.000 2.179 273 G HA2 -0.262 3.707 3.960 0.014 0.000 0.260 273 G HA3 -0.262 3.707 3.960 0.014 0.000 0.260 273 G C 0.510 175.468 174.900 0.097 0.000 0.977 273 G CA 0.497 45.646 45.100 0.081 0.000 0.641 273 G HN 0.622 nan 8.290 nan 0.000 0.533 274 I N -1.122 119.508 120.570 0.100 0.000 3.570 274 I HA 0.437 4.615 4.170 0.014 0.000 0.270 274 I C 0.652 176.829 176.117 0.100 0.000 1.162 274 I CA 0.005 61.370 61.300 0.107 0.000 1.413 274 I CB 0.328 38.391 38.000 0.106 0.000 1.437 274 I HN 0.139 nan 8.210 nan 0.000 0.457 275 L N 1.506 122.783 121.223 0.090 0.000 2.272 275 L HA 0.487 4.836 4.340 0.014 0.000 0.289 275 L C -1.074 175.871 176.870 0.125 0.000 1.032 275 L CA -0.010 54.889 54.840 0.097 0.000 0.810 275 L CB 0.434 42.538 42.059 0.075 0.000 1.205 275 L HN 0.009 nan 8.230 nan 0.000 0.422 276 D N 2.916 123.412 120.400 0.159 0.000 2.442 276 D HA 0.386 5.035 4.640 0.014 0.000 0.254 276 D C -1.616 174.839 176.300 0.259 0.000 1.069 276 D CA 0.227 54.346 54.000 0.197 0.000 1.017 276 D CB 1.375 42.298 40.800 0.205 0.000 1.172 276 D HN 0.464 nan 8.370 nan 0.000 0.561 277 Y N 0.774 121.145 120.300 0.117 0.000 2.361 277 Y HA 0.325 4.883 4.550 0.014 0.000 0.328 277 Y C -1.408 174.570 175.900 0.130 0.000 1.044 277 Y CA -0.603 57.564 58.100 0.112 0.000 1.085 277 Y CB 1.183 39.690 38.460 0.079 0.000 1.194 277 Y HN 0.204 nan 8.280 nan 0.000 0.438 278 N N 2.854 121.451 118.700 -0.171 0.000 2.238 278 N HA 0.278 5.026 4.740 0.014 0.000 0.302 278 N C -0.364 175.046 175.510 -0.167 0.000 1.072 278 N CA 0.041 53.069 53.050 -0.037 0.000 0.792 278 N CB 2.218 40.806 38.487 0.169 0.000 1.425 278 N HN 0.811 nan 8.380 nan 0.000 0.478 279 T N -1.535 112.990 114.554 -0.049 0.000 3.091 279 T HA 0.300 4.659 4.350 0.014 0.000 0.277 279 T C 0.081 174.794 174.700 0.022 0.000 0.996 279 T CA -0.218 61.866 62.100 -0.027 0.000 0.897 279 T CB 0.203 69.088 68.868 0.029 0.000 1.109 279 T HN 0.434 nan 8.240 nan 0.000 0.534 280 E N 2.838 123.060 120.200 0.037 0.000 2.283 280 E HA 0.357 4.716 4.350 0.014 0.000 0.267 280 E C -2.481 174.149 176.600 0.050 0.000 1.045 280 E CA -2.636 53.782 56.400 0.031 0.000 0.884 280 E CB 0.925 30.630 29.700 0.008 0.000 1.106 280 E HN 0.105 nan 8.360 nan 0.000 0.408 281 P HA 0.142 nan 4.420 nan 0.000 0.231 281 P C -0.845 176.477 177.300 0.037 0.000 1.811 281 P CA 0.202 63.332 63.100 0.051 0.000 1.051 281 P CB -0.098 31.621 31.700 0.033 0.000 1.951 282 L N 1.571 122.826 121.223 0.053 0.000 2.400 282 L HA 0.657 5.006 4.340 0.014 0.000 0.264 282 L C 0.995 177.845 176.870 -0.033 0.000 1.061 282 L CA -1.225 53.597 54.840 -0.031 0.000 0.799 282 L CB 1.504 43.495 42.059 -0.114 0.000 1.240 282 L HN 0.028 nan 8.230 nan 0.000 0.461 283 V N -3.047 116.767 119.914 -0.168 0.000 3.164 283 V HA 0.413 4.541 4.120 0.014 0.000 0.313 283 V C 0.875 176.670 176.094 -0.499 0.000 1.188 283 V CA 0.015 62.182 62.300 -0.221 0.000 1.058 283 V CB 1.387 33.164 31.823 -0.077 0.000 1.110 283 V HN 0.892 nan 8.190 nan 0.000 0.453 284 S N 0.099 115.509 115.700 -0.483 0.000 2.370 284 S HA -0.195 4.283 4.470 0.014 0.000 0.226 284 S C 1.801 176.261 174.600 -0.234 0.000 1.033 284 S CA 1.896 59.815 58.200 -0.468 0.000 1.011 284 S CB -0.721 62.433 63.200 -0.077 0.000 0.852 284 S HN 1.242 nan 8.310 nan 0.000 0.457 285 V N 2.757 122.564 119.914 -0.179 0.000 2.568 285 V HA -0.171 3.957 4.120 0.014 0.000 0.253 285 V C 1.657 177.647 176.094 -0.174 0.000 1.072 285 V CA 2.369 64.580 62.300 -0.148 0.000 1.084 285 V CB -0.859 30.890 31.823 -0.123 0.000 0.676 285 V HN 0.476 nan 8.190 nan 0.000 0.469 286 D N -1.208 119.044 120.400 -0.248 0.000 2.312 286 D HA -0.108 4.540 4.640 0.014 0.000 0.211 286 D C 1.470 177.488 176.300 -0.470 0.000 0.964 286 D CA 1.158 54.946 54.000 -0.354 0.000 0.877 286 D CB -0.052 40.479 40.800 -0.448 0.000 0.924 286 D HN 0.643 nan 8.370 nan 0.000 0.515 287 Y N 0.138 120.291 120.300 -0.244 0.000 2.457 287 Y HA 0.104 4.662 4.550 0.014 0.000 0.263 287 Y C 0.747 176.614 175.900 -0.054 0.000 1.164 287 Y CA -0.600 57.413 58.100 -0.145 0.000 1.274 287 Y CB -0.144 38.205 38.460 -0.186 0.000 1.097 287 Y HN -0.206 nan 8.280 nan 0.000 0.523 288 N N 0.497 119.200 118.700 0.006 0.000 2.454 288 N HA -0.076 4.672 4.740 0.014 0.000 0.260 288 N C 0.081 175.627 175.510 0.061 0.000 1.218 288 N CA 0.812 53.866 53.050 0.006 0.000 0.904 288 N CB -0.014 38.418 38.487 -0.092 0.000 1.065 288 N HN 0.300 nan 8.380 nan 0.000 0.462 289 H N -0.114 118.922 119.070 -0.058 0.000 3.109 289 H HA -0.203 4.361 4.556 0.014 0.000 0.245 289 H C -1.115 174.191 175.328 -0.037 0.000 1.187 289 H CA 1.172 57.041 56.048 -0.299 0.000 1.136 289 H CB -1.220 28.314 29.762 -0.379 0.000 1.243 289 H HN 0.627 nan 8.280 nan 0.000 0.328 290 D N 0.500 121.018 120.400 0.196 0.000 2.280 290 D HA 0.117 4.766 4.640 0.014 0.000 0.243 290 D C -1.365 175.171 176.300 0.394 0.000 1.129 290 D CA -1.509 52.649 54.000 0.264 0.000 0.848 290 D CB 1.297 42.245 40.800 0.247 0.000 1.107 290 D HN 0.211 nan 8.370 nan 0.000 0.471 291 P HA 0.089 nan 4.420 nan 0.000 0.245 291 P C 0.181 177.575 177.300 0.157 0.000 1.212 291 P CA -0.066 63.178 63.100 0.239 0.000 0.774 291 P CB 0.176 31.954 31.700 0.130 0.000 0.999 292 A N 0.339 123.277 122.820 0.195 0.000 2.425 292 A HA 0.221 4.549 4.320 0.014 0.000 0.242 292 A C 1.700 179.393 177.584 0.181 0.000 1.077 292 A CA 0.069 52.210 52.037 0.174 0.000 0.781 292 A CB 0.023 19.142 19.000 0.197 0.000 1.020 292 A HN 0.055 nan 8.150 nan 0.000 0.494 293 S N -0.150 115.637 115.700 0.145 0.000 2.406 293 S HA 0.086 4.564 4.470 0.014 0.000 0.228 293 S C 0.775 175.449 174.600 0.123 0.000 1.020 293 S CA 1.398 59.680 58.200 0.137 0.000 0.965 293 S CB -0.095 63.166 63.200 0.101 0.000 0.798 293 S HN 0.866 nan 8.310 nan 0.000 0.488 294 S N 0.241 116.015 115.700 0.123 0.000 2.584 294 S HA 0.416 4.895 4.470 0.014 0.000 0.280 294 S C -1.391 173.286 174.600 0.128 0.000 1.162 294 S CA -0.587 57.666 58.200 0.087 0.000 0.951 294 S CB 1.502 64.712 63.200 0.017 0.000 1.108 294 S HN 0.062 nan 8.310 nan 0.000 0.464 295 T N 3.773 118.409 114.554 0.138 0.000 2.833 295 T HA 0.366 4.724 4.350 0.014 0.000 0.297 295 T C -0.261 174.499 174.700 0.100 0.000 1.015 295 T CA -0.398 61.801 62.100 0.166 0.000 0.963 295 T CB 1.122 70.156 68.868 0.276 0.000 0.955 295 T HN 0.488 nan 8.240 nan 0.000 0.449 296 V N 3.781 123.745 119.914 0.083 0.000 2.529 296 V HA 0.068 4.197 4.120 0.014 0.000 0.292 296 V C 0.739 176.802 176.094 -0.051 0.000 1.028 296 V CA -0.111 62.193 62.300 0.007 0.000 1.074 296 V CB 0.524 32.390 31.823 0.071 0.000 0.958 296 V HN 0.803 nan 8.190 nan 0.000 0.481 297 D N 4.254 124.610 120.400 -0.073 0.000 2.456 297 D HA 0.381 5.030 4.640 0.014 0.000 0.219 297 D C 0.843 177.081 176.300 -0.104 0.000 1.126 297 D CA 0.055 54.040 54.000 -0.025 0.000 0.890 297 D CB 1.696 42.527 40.800 0.052 0.000 1.025 297 D HN 0.602 nan 8.370 nan 0.000 0.511 298 A N 2.751 125.436 122.820 -0.226 0.000 2.019 298 A HA -0.124 4.205 4.320 0.014 0.000 0.219 298 A C 2.125 179.673 177.584 -0.061 0.000 1.164 298 A CA 1.029 52.943 52.037 -0.205 0.000 0.644 298 A CB -0.013 18.750 19.000 -0.396 0.000 0.805 298 A HN 0.517 nan 8.150 nan 0.000 0.449 299 S N -0.263 115.415 115.700 -0.036 0.000 2.474 299 S HA 0.031 4.509 4.470 0.014 0.000 0.235 299 S C 1.397 175.997 174.600 0.001 0.000 0.997 299 S CA 0.899 59.100 58.200 0.001 0.000 0.949 299 S CB -0.250 62.965 63.200 0.024 0.000 0.766 299 S HN 0.556 nan 8.310 nan 0.000 0.517 300 L N 0.936 122.149 121.223 -0.016 0.000 2.567 300 L HA 0.112 4.460 4.340 0.014 0.000 0.225 300 L C 0.410 177.263 176.870 -0.029 0.000 1.119 300 L CA 0.151 54.974 54.840 -0.030 0.000 0.871 300 L CB -0.544 41.474 42.059 -0.068 0.000 1.036 300 L HN 0.099 nan 8.230 nan 0.000 0.459 301 T N 2.139 116.685 114.554 -0.015 0.000 2.888 301 T HA 0.148 4.506 4.350 0.014 0.000 0.301 301 T C 0.163 174.858 174.700 -0.008 0.000 1.001 301 T CA 0.419 62.518 62.100 -0.002 0.000 1.147 301 T CB 0.575 69.459 68.868 0.027 0.000 0.931 301 T HN 0.136 nan 8.240 nan 0.000 0.541 302 K N 1.992 122.379 120.400 -0.023 0.000 2.422 302 K HA 0.688 5.017 4.320 0.014 0.000 0.251 302 K C -1.376 175.189 176.600 -0.058 0.000 0.933 302 K CA -0.896 55.371 56.287 -0.033 0.000 0.798 302 K CB 2.558 35.037 32.500 -0.036 0.000 1.238 302 K HN 0.264 nan 8.250 nan 0.000 0.428 303 V N 1.173 121.054 119.914 -0.055 0.000 2.577 303 V HA 0.338 4.467 4.120 0.014 0.000 0.303 303 V C -0.873 175.183 176.094 -0.063 0.000 1.042 303 V CA -0.694 61.559 62.300 -0.078 0.000 0.872 303 V CB 1.757 33.541 31.823 -0.066 0.000 0.998 303 V HN 0.793 nan 8.190 nan 0.000 0.423 304 S N 3.673 119.327 115.700 -0.075 0.000 2.524 304 S HA 0.678 5.157 4.470 0.014 0.000 0.227 304 S C 0.333 174.896 174.600 -0.061 0.000 1.304 304 S CA 0.717 58.883 58.200 -0.056 0.000 1.185 304 S CB 0.342 63.513 63.200 -0.049 0.000 1.104 304 S HN 2.003 nan 8.310 nan 0.000 0.475 305 G N 4.863 113.633 108.800 -0.051 0.000 2.514 305 G HA2 -0.257 3.711 3.960 0.014 0.000 0.265 305 G HA3 -0.257 3.711 3.960 0.014 0.000 0.265 305 G C 0.323 175.185 174.900 -0.064 0.000 1.150 305 G CA 0.077 45.148 45.100 -0.047 0.000 0.959 305 G HN 0.680 nan 8.290 nan 0.000 0.556 306 R N -0.273 120.187 120.500 -0.067 0.000 2.320 306 R HA 0.269 4.617 4.340 0.014 0.000 0.211 306 R C 0.707 176.911 176.300 -0.161 0.000 0.931 306 R CA -0.109 55.938 56.100 -0.090 0.000 1.071 306 R CB -0.032 30.236 30.300 -0.053 0.000 1.025 306 R HN 0.341 nan 8.270 nan 0.000 0.495 307 L N 1.349 122.480 121.223 -0.154 0.000 2.281 307 L HA 0.241 4.590 4.340 0.014 0.000 0.285 307 L C -0.663 176.044 176.870 -0.271 0.000 1.074 307 L CA -0.206 54.514 54.840 -0.199 0.000 0.817 307 L CB 1.381 43.370 42.059 -0.117 0.000 1.168 307 L HN -0.271 nan 8.230 nan 0.000 0.434 308 V N 5.183 124.818 119.914 -0.465 0.000 2.604 308 V HA 0.522 4.651 4.120 0.014 0.000 0.305 308 V C -0.334 175.577 176.094 -0.305 0.000 1.043 308 V CA -0.939 61.072 62.300 -0.481 0.000 0.888 308 V CB 1.796 33.057 31.823 -0.936 0.000 0.995 308 V HN 0.711 nan 8.190 nan 0.000 0.429 309 K N 3.210 123.531 120.400 -0.131 0.000 2.323 309 K HA 0.788 5.117 4.320 0.014 0.000 0.259 309 K C -1.212 175.394 176.600 0.009 0.000 0.947 309 K CA -0.489 55.776 56.287 -0.036 0.000 0.819 309 K CB 1.970 34.445 32.500 -0.042 0.000 1.109 309 K HN 0.670 nan 8.250 nan 0.000 0.429 310 V N -0.345 119.606 119.914 0.061 0.000 2.823 310 V HA 0.696 4.825 4.120 0.014 0.000 0.312 310 V C -0.760 175.316 176.094 -0.030 0.000 1.072 310 V CA -0.684 61.639 62.300 0.039 0.000 0.937 310 V CB 1.866 33.755 31.823 0.110 0.000 1.013 310 V HN 0.654 nan 8.190 nan 0.000 0.430 311 S N 2.068 117.711 115.700 -0.094 0.000 2.536 311 S HA 0.802 5.280 4.470 0.014 0.000 0.287 311 S C -0.555 173.892 174.600 -0.255 0.000 1.101 311 S CA -0.553 57.526 58.200 -0.201 0.000 0.950 311 S CB 1.701 64.731 63.200 -0.283 0.000 1.056 311 S HN 1.205 nan 8.310 nan 0.000 0.481 312 S N 1.685 117.213 115.700 -0.288 0.000 2.614 312 S HA 0.591 5.070 4.470 0.014 0.000 0.288 312 S C -1.623 172.842 174.600 -0.226 0.000 1.137 312 S CA -0.685 57.377 58.200 -0.230 0.000 0.992 312 S CB 0.396 63.537 63.200 -0.099 0.000 1.026 312 S HN 0.618 nan 8.310 nan 0.000 0.486 313 W N 4.317 125.513 121.300 -0.173 0.000 2.202 313 W HA 0.538 5.206 4.660 0.014 0.000 0.332 313 W C -0.145 176.382 176.519 0.013 0.000 1.263 313 W CA -0.392 56.802 57.345 -0.251 0.000 1.223 313 W CB 0.509 29.405 29.460 -0.940 0.000 1.128 313 W HN 0.682 nan 8.180 nan 0.000 0.573 314 Y N -0.145 120.218 120.300 0.105 0.000 2.399 314 Y HA 0.238 4.796 4.550 0.014 0.000 0.327 314 Y C -0.770 175.200 175.900 0.117 0.000 1.111 314 Y CA -1.670 56.492 58.100 0.104 0.000 1.047 314 Y CB 0.979 39.480 38.460 0.069 0.000 1.259 314 Y HN 0.292 nan 8.280 nan 0.000 0.434 315 D N 4.530 125.054 120.400 0.207 0.000 2.348 315 D HA -0.045 4.603 4.640 0.014 0.000 0.259 315 D C 0.661 177.060 176.300 0.166 0.000 1.296 315 D CA 0.239 54.332 54.000 0.155 0.000 0.931 315 D CB 0.570 41.543 40.800 0.289 0.000 1.067 315 D HN 0.881 nan 8.370 nan 0.000 0.503 316 N N 3.070 121.744 118.700 -0.044 0.000 2.520 316 N HA -0.148 4.600 4.740 0.014 0.000 0.185 316 N C 0.732 176.345 175.510 0.171 0.000 1.068 316 N CA 0.651 53.725 53.050 0.039 0.000 0.911 316 N CB 0.212 38.556 38.487 -0.238 0.000 0.961 316 N HN 0.556 nan 8.380 nan 0.000 0.446 317 E N -0.241 120.099 120.200 0.233 0.000 2.079 317 E HA 0.016 4.375 4.350 0.014 0.000 0.191 317 E C 1.453 178.257 176.600 0.339 0.000 0.961 317 E CA 0.069 56.651 56.400 0.303 0.000 0.823 317 E CB -0.114 29.821 29.700 0.392 0.000 0.789 317 E HN 0.355 nan 8.360 nan 0.000 0.459 318 W N 1.456 122.820 121.300 0.107 0.000 2.494 318 W HA -0.013 4.655 4.660 0.014 0.000 0.286 318 W C 1.988 178.533 176.519 0.043 0.000 1.218 318 W CA 1.296 58.636 57.345 -0.008 0.000 1.313 318 W CB 0.078 29.505 29.460 -0.056 0.000 1.105 318 W HN 0.115 nan 8.180 nan 0.000 0.561 319 G N 0.638 109.581 108.800 0.238 0.000 2.480 319 G HA2 -0.381 3.587 3.960 0.014 0.000 0.216 319 G HA3 -0.381 3.587 3.960 0.014 0.000 0.216 319 G C 1.291 176.248 174.900 0.095 0.000 1.200 319 G CA 1.083 46.276 45.100 0.155 0.000 0.782 319 G HN 0.259 nan 8.290 nan 0.000 0.554 320 F N 2.058 122.024 119.950 0.026 0.000 2.171 320 F HA -0.076 4.461 4.527 0.016 0.000 0.300 320 F C 2.963 178.702 175.800 -0.101 0.000 1.090 320 F CA 1.695 59.691 58.000 -0.007 0.000 1.293 320 F CB -0.177 38.856 39.000 0.055 0.000 1.013 320 F HN 0.150 nan 8.300 nan 0.000 0.486 321 S N 0.340 115.990 115.700 -0.083 0.000 2.368 321 S HA -0.200 4.279 4.470 0.014 0.000 0.225 321 S C 1.833 176.172 174.600 -0.434 0.000 1.030 321 S CA 1.385 59.415 58.200 -0.283 0.000 0.999 321 S CB -0.509 62.481 63.200 -0.349 0.000 0.844 321 S HN 0.501 nan 8.310 nan 0.000 0.459 322 N N 0.804 119.220 118.700 -0.474 0.000 2.188 322 N HA -0.011 4.738 4.740 0.014 0.000 0.184 322 N C 1.725 177.012 175.510 -0.372 0.000 1.018 322 N CA 0.699 53.493 53.050 -0.425 0.000 0.858 322 N CB -0.100 38.161 38.487 -0.377 0.000 0.989 322 N HN 0.207 nan 8.380 nan 0.000 0.426 323 R N 0.819 121.115 120.500 -0.339 0.000 2.152 323 R HA 0.055 4.403 4.340 0.014 0.000 0.232 323 R C 2.050 178.072 176.300 -0.462 0.000 1.117 323 R CA 0.496 56.380 56.100 -0.361 0.000 0.981 323 R CB -0.503 29.657 30.300 -0.234 0.000 0.870 323 R HN 0.328 nan 8.270 nan 0.000 0.451 324 M N 0.386 119.673 119.600 -0.523 0.000 2.159 324 M HA -0.113 4.376 4.480 0.014 0.000 0.263 324 M C 2.289 178.314 176.300 -0.458 0.000 1.063 324 M CA 1.378 56.387 55.300 -0.485 0.000 1.110 324 M CB -0.689 31.637 32.600 -0.457 0.000 1.374 324 M HN 0.085 nan 8.290 nan 0.000 0.411 325 L N -0.451 120.447 121.223 -0.541 0.000 2.056 325 L HA -0.223 4.125 4.340 0.014 0.000 0.207 325 L C 2.124 178.548 176.870 -0.744 0.000 1.078 325 L CA 0.968 55.364 54.840 -0.740 0.000 0.749 325 L CB -0.833 40.597 42.059 -1.049 0.000 0.901 325 L HN 0.237 nan 8.230 nan 0.000 0.433 326 D N -0.348 119.660 120.400 -0.654 0.000 2.104 326 D HA -0.162 4.487 4.640 0.014 0.000 0.194 326 D C 2.163 178.093 176.300 -0.617 0.000 0.994 326 D CA 1.810 55.378 54.000 -0.720 0.000 0.830 326 D CB -0.289 39.689 40.800 -1.369 0.000 0.959 326 D HN 0.251 nan 8.370 nan 0.000 0.452 327 T N 0.301 114.579 114.554 -0.461 0.000 2.867 327 T HA -0.087 4.272 4.350 0.014 0.000 0.268 327 T C 1.992 176.598 174.700 -0.156 0.000 1.057 327 T CA 1.328 63.315 62.100 -0.190 0.000 1.136 327 T CB -0.318 68.466 68.868 -0.141 0.000 0.874 327 T HN 0.140 nan 8.240 nan 0.000 0.466 328 T N 1.826 116.240 114.554 -0.233 0.000 2.684 328 T HA -0.091 4.268 4.350 0.014 0.000 0.267 328 T C 2.160 176.777 174.700 -0.138 0.000 1.036 328 T CA 1.079 63.060 62.100 -0.198 0.000 1.148 328 T CB -0.486 68.222 68.868 -0.267 0.000 0.863 328 T HN 0.163 nan 8.240 nan 0.000 0.436 329 V N 1.572 121.403 119.914 -0.138 0.000 2.358 329 V HA -0.133 3.996 4.120 0.014 0.000 0.246 329 V C 2.856 178.948 176.094 -0.005 0.000 1.047 329 V CA 1.611 63.878 62.300 -0.055 0.000 1.035 329 V CB -1.192 30.628 31.823 -0.006 0.000 0.658 329 V HN 0.521 nan 8.190 nan 0.000 0.452 330 A N -0.035 122.799 122.820 0.022 0.000 1.902 330 A HA -0.211 4.118 4.320 0.014 0.000 0.217 330 A C 2.173 179.803 177.584 0.075 0.000 1.181 330 A CA 2.149 54.257 52.037 0.118 0.000 0.623 330 A CB -0.600 18.545 19.000 0.242 0.000 0.818 330 A HN 0.459 nan 8.150 nan 0.000 0.443 331 L N -1.093 120.147 121.223 0.028 0.000 2.046 331 L HA -0.097 4.252 4.340 0.014 0.000 0.208 331 L C 2.153 179.021 176.870 -0.003 0.000 1.077 331 L CA 1.946 56.791 54.840 0.010 0.000 0.747 331 L CB -0.387 41.660 42.059 -0.020 0.000 0.896 331 L HN 0.297 nan 8.230 nan 0.000 0.432 332 M N -1.573 118.017 119.600 -0.017 0.000 2.558 332 M HA 0.051 4.539 4.480 0.014 0.000 0.255 332 M C 1.893 178.191 176.300 -0.004 0.000 1.113 332 M CA 0.682 55.970 55.300 -0.020 0.000 1.097 332 M CB -0.766 31.811 32.600 -0.039 0.000 1.426 332 M HN 0.246 nan 8.290 nan 0.000 0.488 333 S N 0.224 115.931 115.700 0.012 0.000 2.535 333 S HA 0.310 4.788 4.470 0.014 0.000 0.214 333 S C 0.926 175.542 174.600 0.026 0.000 0.980 333 S CA -0.237 57.976 58.200 0.021 0.000 0.907 333 S CB 0.034 63.256 63.200 0.037 0.000 0.790 333 S HN 0.436 nan 8.310 nan 0.000 0.510 334 A N 1.923 124.759 122.820 0.026 0.000 2.477 334 A HA 0.680 5.008 4.320 0.014 0.000 0.246 334 A C 0.746 178.337 177.584 0.011 0.000 1.078 334 A CA -0.199 51.852 52.037 0.023 0.000 0.770 334 A CB -0.033 18.981 19.000 0.023 0.000 1.011 334 A HN 0.450 nan 8.150 nan 0.000 0.494 335 A N 0.000 122.824 122.820 0.007 0.000 2.254 335 A HA 0.000 4.329 4.320 0.014 0.000 0.244 335 A CA 0.000 52.038 52.037 0.003 0.000 0.836 335 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486