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 1yll_1_B DATA FIRST_RESID 3 DATA SEQUENCE ELRILRAVDY PRXPWKNGAG STEEIARDXX XXXXGFGWRL SIADVGESGG DATA SEQUENCE FSGFAGYQRI ISVLEGGGXR LRVDGAESAP LRARQAFAFS GDSEVHCTLL DATA SEQUENCE DGAIRDFNLI YAPRRHRARL QWLRVEGELD WHGTASTLLL FAQQDGVAIS DATA SEQUENCE LQGQPRGQLA AHDCLCAEGL QGLQHWRLTA HEPAWVCAVE LDSLG 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.662 176.600 0.104 0.000 1.382 3 E CA 0.000 56.450 56.400 0.084 0.000 0.976 3 E CB 0.000 29.738 29.700 0.064 0.000 0.812 4 L N 2.028 123.308 121.223 0.095 0.000 2.439 4 L HA 0.679 5.019 4.340 0.000 0.000 0.270 4 L C -1.494 175.432 176.870 0.094 0.000 0.972 4 L CA -0.313 54.594 54.840 0.112 0.000 0.836 4 L CB 1.465 43.592 42.059 0.113 0.000 1.255 4 L HN 0.432 nan 8.230 nan 0.000 0.404 5 R N 4.677 125.237 120.500 0.099 0.000 2.808 5 R HA 0.694 5.034 4.340 0.000 0.000 0.272 5 R C -1.102 175.252 176.300 0.091 0.000 0.995 5 R CA -0.898 55.255 56.100 0.087 0.000 0.917 5 R CB 2.681 33.034 30.300 0.090 0.000 1.217 5 R HN 0.539 nan 8.270 nan 0.000 0.471 6 I N 3.074 123.692 120.570 0.080 0.000 2.382 6 I HA 0.276 4.446 4.170 0.000 0.000 0.285 6 I C -0.446 175.728 176.117 0.094 0.000 1.007 6 I CA -0.629 60.720 61.300 0.080 0.000 1.142 6 I CB 1.306 39.340 38.000 0.057 0.000 1.289 6 I HN 0.279 nan 8.210 nan 0.000 0.453 7 L N 6.577 127.883 121.223 0.139 0.000 2.331 7 L HA 0.397 4.737 4.340 0.000 0.000 0.278 7 L C 0.199 177.157 176.870 0.146 0.000 1.106 7 L CA -0.598 54.356 54.840 0.191 0.000 0.824 7 L CB 0.213 42.462 42.059 0.316 0.000 1.142 7 L HN 0.453 nan 8.230 nan 0.000 0.443 8 R N 2.367 122.886 120.500 0.032 0.000 2.346 8 R HA 0.361 4.701 4.340 0.000 0.000 0.311 8 R C 0.713 176.709 176.300 -0.507 0.000 0.983 8 R CA -0.380 55.645 56.100 -0.127 0.000 0.880 8 R CB 1.511 31.762 30.300 -0.080 0.000 1.100 8 R HN 0.777 nan 8.270 nan 0.000 0.453 9 A N 2.828 125.252 122.820 -0.660 0.000 2.032 9 A HA -0.146 4.174 4.320 0.000 0.000 0.221 9 A C 1.856 179.054 177.584 -0.644 0.000 1.165 9 A CA 1.661 53.013 52.037 -1.143 0.000 0.645 9 A CB -0.310 18.480 19.000 -0.350 0.000 0.807 9 A HN 0.478 nan 8.150 nan 0.000 0.453 10 V N 0.240 119.963 119.914 -0.318 0.000 2.867 10 V HA -0.160 3.960 4.120 0.000 0.000 0.260 10 V C 0.992 177.018 176.094 -0.114 0.000 1.099 10 V CA 2.403 64.611 62.300 -0.154 0.000 1.122 10 V CB -0.557 31.212 31.823 -0.090 0.000 0.708 10 V HN 0.556 nan 8.190 nan 0.000 0.490 11 D N -1.693 118.612 120.400 -0.158 0.000 2.349 11 D HA 0.096 4.736 4.640 0.000 0.000 0.214 11 D C 0.304 176.680 176.300 0.127 0.000 1.063 11 D CA -0.001 53.991 54.000 -0.013 0.000 0.847 11 D CB -0.050 40.761 40.800 0.019 0.000 0.933 11 D HN 0.545 nan 8.370 nan 0.000 0.513 12 Y N 2.349 122.688 120.300 0.064 0.000 2.425 12 Y HA 0.172 4.722 4.550 0.000 0.000 0.331 12 Y C -1.374 174.556 175.900 0.050 0.000 1.157 12 Y CA -1.939 56.199 58.100 0.063 0.000 1.372 12 Y CB 0.451 38.962 38.460 0.085 0.000 1.253 12 Y HN -0.103 nan 8.280 nan 0.000 0.536 13 P HA 0.301 nan 4.420 nan 0.000 0.278 13 P C -0.930 176.437 177.300 0.111 0.000 1.258 13 P CA -0.548 62.625 63.100 0.120 0.000 0.811 13 P CB 1.967 33.716 31.700 0.082 0.000 1.063 17 W N 1.385 122.698 121.300 0.021 0.000 2.202 17 W HA 0.315 4.975 4.660 0.000 0.000 0.332 17 W C 1.863 178.396 176.519 0.023 0.000 1.263 17 W CA -0.650 56.709 57.345 0.023 0.000 1.223 17 W CB 0.782 30.260 29.460 0.031 0.000 1.128 17 W HN 0.659 nan 8.180 nan 0.000 0.573 18 K N 1.842 122.383 120.400 0.236 0.000 2.103 18 K HA -0.235 4.085 4.320 0.000 0.000 0.207 18 K C 1.396 178.079 176.600 0.139 0.000 1.048 18 K CA 2.065 58.433 56.287 0.135 0.000 0.930 18 K CB -0.325 32.219 32.500 0.073 0.000 0.716 18 K HN 0.622 nan 8.250 nan 0.000 0.444 19 N N -1.481 117.330 118.700 0.184 0.000 2.449 19 N HA 0.015 4.756 4.740 0.000 0.000 0.191 19 N C 0.784 176.396 175.510 0.171 0.000 1.161 19 N CA 0.461 53.609 53.050 0.165 0.000 0.863 19 N CB 0.247 38.836 38.487 0.170 0.000 0.980 19 N HN 0.230 nan 8.380 nan 0.000 0.458 20 G N 0.045 108.949 108.800 0.174 0.000 2.186 20 G HA2 -0.401 3.559 3.960 0.000 0.000 0.266 20 G HA3 -0.401 3.559 3.960 0.000 0.000 0.266 20 G C 0.872 175.815 174.900 0.071 0.000 0.982 20 G CA 0.417 45.577 45.100 0.099 0.000 0.670 20 G HN 0.664 nan 8.290 nan 0.000 0.533 21 A N -0.822 122.105 122.820 0.177 0.000 2.208 21 A HA 0.644 4.965 4.320 0.000 0.000 0.209 21 A C 1.579 179.039 177.584 -0.207 0.000 1.161 21 A CA 1.625 53.746 52.037 0.140 0.000 0.782 21 A CB 0.050 19.270 19.000 0.368 0.000 0.816 21 A HN 2.156 nan 8.150 nan 0.000 0.477 22 G N -1.855 106.568 108.800 -0.628 0.000 2.427 22 G HA2 0.515 4.475 3.960 0.000 0.000 0.306 22 G HA3 0.515 4.475 3.960 0.000 0.000 0.306 22 G C -0.931 173.074 174.900 -1.492 0.000 1.280 22 G CA 0.268 44.516 45.100 -1.421 0.000 0.837 22 G HN 1.157 nan 8.290 nan 0.000 0.482 23 S N -1.609 113.303 115.700 -1.313 0.000 2.547 23 S HA 0.804 5.274 4.470 0.000 0.000 0.270 23 S C -1.100 173.370 174.600 -0.217 0.000 1.150 23 S CA -0.502 57.336 58.200 -0.604 0.000 0.850 23 S CB 1.894 64.943 63.200 -0.252 0.000 1.118 23 S HN 0.935 nan 8.310 nan 0.000 0.461 24 T N 1.713 116.331 114.554 0.106 0.000 2.841 24 T HA 0.520 4.870 4.350 0.000 0.000 0.283 24 T C -1.106 173.641 174.700 0.078 0.000 1.000 24 T CA -0.597 61.600 62.100 0.162 0.000 0.977 24 T CB 1.430 70.469 68.868 0.285 0.000 0.979 24 T HN 0.681 nan 8.240 nan 0.000 0.446 25 E N 2.159 122.384 120.200 0.042 0.000 2.114 25 E HA 0.188 4.538 4.350 0.000 0.000 0.266 25 E C -0.484 176.061 176.600 -0.091 0.000 0.896 25 E CA -0.386 56.036 56.400 0.037 0.000 0.750 25 E CB 1.484 31.260 29.700 0.128 0.000 1.121 25 E HN 0.557 nan 8.360 nan 0.000 0.413 26 E N 3.779 123.920 120.200 -0.099 0.000 2.290 26 E HA 0.083 4.433 4.350 0.000 0.000 0.277 26 E C 0.368 176.757 176.600 -0.351 0.000 1.035 26 E CA -0.031 56.249 56.400 -0.199 0.000 0.873 26 E CB 0.701 30.319 29.700 -0.138 0.000 1.029 26 E HN 0.560 nan 8.360 nan 0.000 0.419 27 I N 3.216 123.505 120.570 -0.468 0.000 2.429 27 I HA 0.161 4.331 4.170 0.000 0.000 0.247 27 I C 0.728 176.724 176.117 -0.202 0.000 1.099 27 I CA 0.546 61.464 61.300 -0.637 0.000 1.422 27 I CB 0.231 37.937 38.000 -0.490 0.000 1.112 27 I HN 0.518 nan 8.210 nan 0.000 0.430 28 A N 0.605 123.363 122.820 -0.104 0.000 2.601 28 A HA 0.788 5.108 4.320 0.000 0.000 0.291 28 A C -1.141 176.402 177.584 -0.069 0.000 1.075 28 A CA -0.656 51.389 52.037 0.014 0.000 0.671 28 A CB 1.348 20.480 19.000 0.221 0.000 1.277 28 A HN 0.259 nan 8.150 nan 0.000 0.417 29 R N 0.508 120.804 120.500 -0.340 0.000 2.707 29 R HA 0.609 4.949 4.340 0.000 0.000 0.272 29 R C -1.165 174.440 176.300 -1.158 0.000 1.011 29 R CA -0.466 55.156 56.100 -0.796 0.000 0.893 29 R CB 1.303 31.288 30.300 -0.525 0.000 1.233 29 R HN 0.783 nan 8.270 nan 0.000 0.464 38 F N 0.372 120.394 119.950 0.120 0.000 2.440 38 F HA 0.670 5.197 4.527 0.000 0.000 0.323 38 F C 1.227 177.129 175.800 0.169 0.000 1.192 38 F CA -0.574 57.448 58.000 0.037 0.000 1.252 38 F CB 0.429 39.373 39.000 -0.094 0.000 1.214 38 F HN -0.038 nan 8.300 nan 0.000 0.578 39 G N 0.316 109.331 108.800 0.358 0.000 2.459 39 G HA2 0.098 4.058 3.960 0.000 0.000 0.213 39 G HA3 0.098 4.058 3.960 0.000 0.000 0.213 39 G C -0.374 174.839 174.900 0.523 0.000 1.155 39 G CA 0.252 45.611 45.100 0.431 0.000 0.811 39 G HN 0.865 nan 8.290 nan 0.000 0.534 40 W N -1.487 119.983 121.300 0.284 0.000 3.248 40 W HA 0.763 5.423 4.660 0.000 0.000 0.311 40 W C -1.585 174.737 176.519 -0.328 0.000 1.258 40 W CA -1.330 56.042 57.345 0.045 0.000 1.191 40 W CB 0.917 30.255 29.460 -0.202 0.000 1.389 40 W HN -0.061 nan 8.180 nan 0.000 0.561 41 R N 2.486 122.897 120.500 -0.148 0.000 2.584 41 R HA 0.622 4.962 4.340 0.000 0.000 0.276 41 R C -2.047 174.091 176.300 -0.271 0.000 1.046 41 R CA -0.795 55.007 56.100 -0.496 0.000 0.906 41 R CB 2.552 32.005 30.300 -1.412 0.000 1.215 41 R HN 0.681 nan 8.270 nan 0.000 0.449 42 L N 3.409 124.515 121.223 -0.194 0.000 2.346 42 L HA 0.604 4.944 4.340 0.000 0.000 0.276 42 L C -0.821 175.808 176.870 -0.402 0.000 1.006 42 L CA -0.316 54.309 54.840 -0.359 0.000 0.817 42 L CB 2.021 43.916 42.059 -0.272 0.000 1.272 42 L HN 0.970 nan 8.230 nan 0.000 0.421 43 S N 3.784 119.181 115.700 -0.505 0.000 2.625 43 S HA 0.682 5.152 4.470 0.000 0.000 0.271 43 S C -1.014 173.385 174.600 -0.335 0.000 1.161 43 S CA -0.824 57.151 58.200 -0.376 0.000 0.820 43 S CB 2.170 65.199 63.200 -0.285 0.000 1.137 43 S HN 0.429 nan 8.310 nan 0.000 0.470 44 I N 0.932 121.397 120.570 -0.175 0.000 2.509 44 I HA 0.757 4.927 4.170 0.000 0.000 0.293 44 I C -0.155 175.961 176.117 -0.001 0.000 1.020 44 I CA -0.742 60.523 61.300 -0.060 0.000 1.088 44 I CB 1.965 39.973 38.000 0.013 0.000 1.267 44 I HN 1.011 nan 8.210 nan 0.000 0.430 45 A N 4.918 127.757 122.820 0.031 0.000 2.454 45 A HA 0.637 4.957 4.320 0.000 0.000 0.302 45 A C -1.448 176.135 177.584 -0.001 0.000 1.079 45 A CA -0.663 51.404 52.037 0.050 0.000 0.731 45 A CB 1.425 20.532 19.000 0.178 0.000 1.299 45 A HN 0.632 nan 8.150 nan 0.000 0.413 46 D N 1.079 121.407 120.400 -0.119 0.000 2.217 46 D HA 0.487 5.127 4.640 0.000 0.000 0.243 46 D C -1.067 175.041 176.300 -0.320 0.000 1.054 46 D CA 0.061 53.972 54.000 -0.148 0.000 0.838 46 D CB 2.043 42.754 40.800 -0.148 0.000 1.162 46 D HN 0.176 nan 8.370 nan 0.000 0.472 47 V N 1.875 121.680 119.914 -0.182 0.000 2.376 47 V HA 0.418 4.538 4.120 0.000 0.000 0.287 47 V C 1.029 177.062 176.094 -0.102 0.000 1.015 47 V CA -0.528 61.661 62.300 -0.185 0.000 0.834 47 V CB 1.704 33.585 31.823 0.098 0.000 1.001 47 V HN 0.760 nan 8.190 nan 0.000 0.428 48 G N 3.598 112.317 108.800 -0.136 0.000 2.939 48 G HA2 0.284 4.244 3.960 0.000 0.000 0.216 48 G HA3 0.284 4.244 3.960 0.000 0.000 0.216 48 G C 0.255 175.143 174.900 -0.021 0.000 1.125 48 G CA 0.064 45.122 45.100 -0.070 0.000 0.766 48 G HN 0.604 nan 8.290 nan 0.000 0.541 49 E N 0.081 120.287 120.200 0.010 0.000 2.340 49 E HA 0.430 4.780 4.350 0.000 0.000 0.273 49 E C -0.933 175.711 176.600 0.074 0.000 0.891 49 E CA -0.603 55.823 56.400 0.045 0.000 0.757 49 E CB 2.083 31.817 29.700 0.057 0.000 1.231 49 E HN 0.018 nan 8.360 nan 0.000 0.439 50 S N 0.468 116.193 115.700 0.042 0.000 2.579 50 S HA 0.655 5.125 4.470 0.000 0.000 0.275 50 S C 0.159 174.754 174.600 -0.008 0.000 1.345 50 S CA 0.151 58.338 58.200 -0.022 0.000 1.031 50 S CB 1.098 64.304 63.200 0.011 0.000 0.892 50 S HN 0.696 nan 8.310 nan 0.000 0.529 51 G N 0.038 108.704 108.800 -0.223 0.000 2.313 51 G HA2 0.490 4.450 3.960 0.000 0.000 0.296 51 G HA3 0.490 4.450 3.960 0.000 0.000 0.296 51 G C -0.562 174.193 174.900 -0.242 0.000 1.356 51 G CA -0.422 44.636 45.100 -0.069 0.000 0.833 51 G HN 0.898 nan 8.290 nan 0.000 0.552 52 G N -1.208 107.590 108.800 -0.004 0.000 2.537 52 G HA2 0.574 4.534 3.960 0.000 0.000 0.273 52 G HA3 0.574 4.534 3.960 0.000 0.000 0.273 52 G C -0.542 174.426 174.900 0.114 0.000 1.189 52 G CA -0.638 44.442 45.100 -0.033 0.000 0.881 52 G HN 0.487 nan 8.290 nan 0.000 0.535 53 F N 0.354 120.258 119.950 -0.077 0.000 2.421 53 F HA 0.307 4.834 4.527 0.000 0.000 0.337 53 F C 1.126 176.881 175.800 -0.076 0.000 1.105 53 F CA -0.942 56.992 58.000 -0.110 0.000 1.049 53 F CB 2.019 41.014 39.000 -0.008 0.000 1.139 53 F HN 0.419 nan 8.300 nan 0.000 0.479 54 S N 2.064 117.769 115.700 0.009 0.000 2.568 54 S HA 0.282 4.752 4.470 0.000 0.000 0.282 54 S C 0.290 174.860 174.600 -0.050 0.000 1.338 54 S CA -0.508 57.632 58.200 -0.101 0.000 1.045 54 S CB 0.630 63.663 63.200 -0.277 0.000 0.873 54 S HN 0.796 nan 8.310 nan 0.000 0.516 55 G N 2.167 110.906 108.800 -0.101 0.000 2.444 55 G HA2 0.543 4.503 3.960 0.000 0.000 0.268 55 G HA3 0.543 4.503 3.960 0.000 0.000 0.268 55 G C -1.055 173.704 174.900 -0.236 0.000 1.203 55 G CA -0.479 44.605 45.100 -0.026 0.000 0.835 55 G HN 0.629 nan 8.290 nan 0.000 0.543 56 F N 1.641 121.607 119.950 0.025 0.000 2.550 56 F HA 0.458 4.985 4.527 0.000 0.000 0.348 56 F C 0.948 176.849 175.800 0.168 0.000 1.219 56 F CA -0.815 57.199 58.000 0.023 0.000 1.203 56 F CB 1.071 40.004 39.000 -0.111 0.000 1.436 56 F HN 0.643 nan 8.300 nan 0.000 0.541 57 A N 1.085 124.017 122.820 0.186 0.000 2.580 57 A HA 0.372 4.692 4.320 0.000 0.000 0.244 57 A C 1.488 179.128 177.584 0.094 0.000 1.045 57 A CA 1.096 53.203 52.037 0.116 0.000 0.761 57 A CB -0.554 18.465 19.000 0.031 0.000 0.962 57 A HN 1.527 nan 8.150 nan 0.000 0.512 58 G N 0.963 109.765 108.800 0.003 0.000 2.179 58 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 58 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 58 G C 0.005 174.746 174.900 -0.264 0.000 0.977 58 G CA 0.819 45.830 45.100 -0.148 0.000 0.641 58 G HN 0.850 nan 8.290 nan 0.000 0.533 59 Y N -0.222 120.029 120.300 -0.081 0.000 2.453 59 Y HA 0.665 5.215 4.550 0.000 0.000 0.326 59 Y C 0.533 176.271 175.900 -0.270 0.000 1.186 59 Y CA -0.754 57.254 58.100 -0.155 0.000 1.200 59 Y CB 1.461 39.874 38.460 -0.078 0.000 1.247 59 Y HN 0.160 nan 8.280 nan 0.000 0.482 60 Q N 2.432 122.045 119.800 -0.312 0.000 2.256 60 Q HA 0.478 4.818 4.340 0.000 0.000 0.257 60 Q C -1.339 174.367 176.000 -0.491 0.000 0.936 60 Q CA -0.541 54.962 55.803 -0.500 0.000 0.903 60 Q CB 0.927 29.155 28.738 -0.850 0.000 1.263 60 Q HN 0.623 nan 8.270 nan 0.000 0.440 61 R N 3.522 123.703 120.500 -0.531 0.000 2.740 61 R HA 0.677 5.017 4.340 0.000 0.000 0.282 61 R C -0.694 175.337 176.300 -0.449 0.000 0.969 61 R CA -0.813 54.921 56.100 -0.609 0.000 0.918 61 R CB 1.594 31.213 30.300 -1.135 0.000 1.175 61 R HN 0.658 nan 8.270 nan 0.000 0.464 62 I N 3.288 123.719 120.570 -0.232 0.000 2.512 62 I HA 0.407 4.577 4.170 0.000 0.000 0.287 62 I C -0.723 175.416 176.117 0.037 0.000 1.069 62 I CA -0.606 60.669 61.300 -0.042 0.000 1.056 62 I CB 2.094 40.094 38.000 -0.001 0.000 1.229 62 I HN 0.478 nan 8.210 nan 0.000 0.429 63 I N 4.484 125.208 120.570 0.256 0.000 2.603 63 I HA 0.592 4.763 4.170 0.000 0.000 0.300 63 I C -0.670 175.643 176.117 0.326 0.000 1.017 63 I CA -0.018 61.456 61.300 0.289 0.000 1.098 63 I CB 1.839 40.121 38.000 0.469 0.000 1.279 63 I HN 0.526 nan 8.210 nan 0.000 0.437 64 S N 4.837 120.723 115.700 0.310 0.000 2.575 64 S HA 0.418 4.888 4.470 0.000 0.000 0.278 64 S C -0.853 173.862 174.600 0.192 0.000 1.139 64 S CA -0.528 57.860 58.200 0.314 0.000 0.954 64 S CB 1.986 65.554 63.200 0.614 0.000 1.054 64 S HN 0.375 nan 8.310 nan 0.000 0.483 65 V N 4.008 123.957 119.914 0.058 0.000 2.715 65 V HA 0.168 4.288 4.120 0.000 0.000 0.299 65 V C 0.389 176.436 176.094 -0.079 0.000 1.054 65 V CA 0.075 62.379 62.300 0.007 0.000 1.077 65 V CB 0.927 32.724 31.823 -0.043 0.000 0.972 65 V HN 0.783 nan 8.190 nan 0.000 0.484 66 L N 2.593 123.803 121.223 -0.023 0.000 2.435 66 L HA 0.400 4.740 4.340 0.000 0.000 0.195 66 L C 0.849 177.686 176.870 -0.056 0.000 1.072 66 L CA 1.060 55.870 54.840 -0.050 0.000 0.833 66 L CB -0.146 41.970 42.059 0.095 0.000 1.081 66 L HN 0.766 nan 8.230 nan 0.000 0.485 67 E N -1.226 118.973 120.200 -0.000 0.000 2.314 67 E HA 0.510 4.860 4.350 0.000 0.000 0.272 67 E C -0.778 175.819 176.600 -0.005 0.000 0.884 67 E CA -0.075 56.324 56.400 -0.001 0.000 0.753 67 E CB 1.853 31.581 29.700 0.046 0.000 1.213 67 E HN 0.162 nan 8.360 nan 0.000 0.432 68 G N 1.156 109.945 108.800 -0.018 0.000 2.408 68 G HA2 -0.051 3.909 3.960 0.000 0.000 0.682 68 G HA3 -0.051 3.909 3.960 0.000 0.000 0.682 68 G C 0.452 175.336 174.900 -0.027 0.000 1.303 68 G CA -0.282 44.809 45.100 -0.015 0.000 0.966 68 G HN 0.732 nan 8.290 nan 0.000 0.560 69 G N -0.481 108.305 108.800 -0.023 0.000 2.559 69 G HA2 0.563 4.523 3.960 0.000 0.000 0.216 69 G HA3 0.563 4.523 3.960 0.000 0.000 0.216 69 G C 1.526 176.405 174.900 -0.036 0.000 1.126 69 G CA 1.907 46.991 45.100 -0.028 0.000 0.778 69 G HN 2.629 nan 8.290 nan 0.000 0.543 73 L N 4.038 125.053 121.223 -0.347 0.000 2.307 73 L HA 0.595 4.935 4.340 0.000 0.000 0.284 73 L C 0.024 176.740 176.870 -0.257 0.000 1.023 73 L CA -0.800 53.811 54.840 -0.381 0.000 0.810 73 L CB 1.815 43.553 42.059 -0.535 0.000 1.231 73 L HN 0.489 nan 8.230 nan 0.000 0.423 74 R N 2.895 123.290 120.500 -0.174 0.000 2.246 74 R HA 0.562 4.902 4.340 0.000 0.000 0.332 74 R C -1.556 174.701 176.300 -0.073 0.000 0.974 74 R CA -0.481 55.569 56.100 -0.083 0.000 0.837 74 R CB 1.224 31.504 30.300 -0.034 0.000 1.145 74 R HN 0.417 nan 8.270 nan 0.000 0.467 75 V N 5.206 125.109 119.914 -0.018 0.000 2.357 75 V HA 0.157 4.277 4.120 0.000 0.000 0.284 75 V C -0.232 175.890 176.094 0.046 0.000 1.018 75 V CA -0.696 61.621 62.300 0.027 0.000 0.841 75 V CB 1.493 33.386 31.823 0.117 0.000 0.991 75 V HN 0.938 nan 8.190 nan 0.000 0.437 76 D N 4.577 125.002 120.400 0.041 0.000 2.702 76 D HA -0.224 4.416 4.640 0.000 0.000 0.233 76 D C 1.369 177.682 176.300 0.022 0.000 1.164 76 D CA 1.726 55.747 54.000 0.036 0.000 0.638 76 D CB -1.001 39.828 40.800 0.048 0.000 1.041 76 D HN 1.369 nan 8.370 nan 0.000 0.422 77 G N -1.336 107.469 108.800 0.008 0.000 2.241 77 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 77 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 77 G C 0.446 175.347 174.900 0.001 0.000 0.998 77 G CA 0.490 45.589 45.100 -0.002 0.000 0.621 77 G HN 1.226 nan 8.290 nan 0.000 0.519 78 A N 0.939 123.769 122.820 0.017 0.000 2.309 78 A HA 0.619 4.939 4.320 0.000 0.000 0.290 78 A C 0.304 177.895 177.584 0.011 0.000 1.206 78 A CA -0.204 51.847 52.037 0.024 0.000 0.850 78 A CB 0.327 19.359 19.000 0.053 0.000 1.118 78 A HN 0.379 nan 8.150 nan 0.000 0.523 79 E N 2.345 122.541 120.200 -0.008 0.000 2.229 79 E HA 0.260 4.610 4.350 0.000 0.000 0.283 79 E C 0.403 176.976 176.600 -0.045 0.000 1.030 79 E CA -0.092 56.284 56.400 -0.040 0.000 0.836 79 E CB 1.153 30.829 29.700 -0.041 0.000 1.068 79 E HN 0.754 nan 8.360 nan 0.000 0.401 80 S N 1.889 117.519 115.700 -0.116 0.000 2.608 80 S HA 0.460 4.930 4.470 0.000 0.000 0.261 80 S C 0.383 174.906 174.600 -0.129 0.000 1.314 80 S CA -0.704 57.399 58.200 -0.161 0.000 0.992 80 S CB 1.217 64.102 63.200 -0.525 0.000 0.935 80 S HN 0.561 nan 8.310 nan 0.000 0.564 81 A N 1.172 123.935 122.820 -0.096 0.000 2.296 81 A HA 0.611 4.931 4.320 0.000 0.000 0.264 81 A C -2.506 175.010 177.584 -0.112 0.000 1.097 81 A CA -1.722 50.274 52.037 -0.068 0.000 0.811 81 A CB -1.076 17.909 19.000 -0.025 0.000 1.072 81 A HN 0.716 nan 8.150 nan 0.000 0.495 82 P HA 0.259 nan 4.420 nan 0.000 0.267 82 P C -1.121 176.120 177.300 -0.097 0.000 1.205 82 P CA 0.414 63.459 63.100 -0.092 0.000 0.765 82 P CB 0.293 31.955 31.700 -0.063 0.000 0.828 83 L N 4.626 125.777 121.223 -0.119 0.000 2.265 83 L HA 0.448 4.789 4.340 0.000 0.000 0.289 83 L C 1.030 177.851 176.870 -0.082 0.000 1.033 83 L CA -0.344 54.436 54.840 -0.101 0.000 0.814 83 L CB 0.906 42.888 42.059 -0.129 0.000 1.203 83 L HN 0.327 nan 8.230 nan 0.000 0.423 84 R N 1.660 122.108 120.500 -0.087 0.000 2.981 84 R HA 0.712 5.052 4.340 0.000 0.000 0.228 84 R C -0.163 176.039 176.300 -0.163 0.000 1.421 84 R CA -1.027 55.010 56.100 -0.107 0.000 1.073 84 R CB 1.081 31.321 30.300 -0.099 0.000 1.568 84 R HN 0.665 nan 8.270 nan 0.000 0.514 85 A N 1.147 123.841 122.820 -0.209 0.000 2.584 85 A HA -0.040 4.280 4.320 0.000 0.000 0.239 85 A C 0.109 177.367 177.584 -0.543 0.000 1.043 85 A CA 0.574 52.404 52.037 -0.344 0.000 0.756 85 A CB -0.280 18.510 19.000 -0.351 0.000 0.963 85 A HN 0.847 nan 8.150 nan 0.000 0.511 86 R N 0.196 120.238 120.500 -0.764 0.000 3.758 86 R HA -0.176 4.164 4.340 0.000 0.000 0.299 86 R C -0.608 175.315 176.300 -0.628 0.000 1.182 86 R CA 1.455 56.797 56.100 -1.263 0.000 0.809 86 R CB -1.837 27.407 30.300 -1.761 0.000 1.249 86 R HN 0.892 nan 8.270 nan 0.000 0.497 87 Q N 0.418 120.059 119.800 -0.265 0.000 2.509 87 Q HA 0.512 4.852 4.340 0.000 0.000 0.236 87 Q C -0.069 176.001 176.000 0.116 0.000 1.073 87 Q CA -0.130 55.644 55.803 -0.048 0.000 0.867 87 Q CB 1.711 30.423 28.738 -0.044 0.000 1.181 87 Q HN 0.337 nan 8.270 nan 0.000 0.526 88 A N 2.442 125.399 122.820 0.229 0.000 2.483 88 A HA 0.366 4.686 4.320 0.000 0.000 0.238 88 A C -0.798 176.981 177.584 0.325 0.000 1.070 88 A CA 0.247 52.472 52.037 0.314 0.000 0.770 88 A CB 0.168 19.361 19.000 0.321 0.000 1.008 88 A HN 0.652 nan 8.150 nan 0.000 0.497 89 F N 1.510 121.565 119.950 0.175 0.000 2.557 89 F HA 0.597 5.124 4.527 0.000 0.000 0.316 89 F C -0.027 175.927 175.800 0.256 0.000 1.141 89 F CA -0.404 57.706 58.000 0.184 0.000 0.922 89 F CB 1.445 40.547 39.000 0.170 0.000 1.194 89 F HN 0.782 nan 8.300 nan 0.000 0.443 90 A N 6.112 128.674 122.820 -0.429 0.000 2.312 90 A HA 0.871 5.191 4.320 0.000 0.000 0.326 90 A C -1.504 175.887 177.584 -0.322 0.000 1.172 90 A CA -0.392 51.483 52.037 -0.269 0.000 0.821 90 A CB 0.497 19.392 19.000 -0.174 0.000 1.166 90 A HN 1.007 nan 8.150 nan 0.000 0.493 91 F N -0.133 119.665 119.950 -0.254 0.000 2.693 91 F HA 0.694 5.221 4.527 0.000 0.000 0.309 91 F C -0.300 175.472 175.800 -0.046 0.000 1.129 91 F CA -0.762 57.154 58.000 -0.139 0.000 0.948 91 F CB 1.056 40.062 39.000 0.010 0.000 1.315 91 F HN 0.490 nan 8.300 nan 0.000 0.447 92 S N 0.217 115.961 115.700 0.073 0.000 2.565 92 S HA 0.455 4.926 4.470 0.000 0.000 0.274 92 S C 1.108 175.753 174.600 0.074 0.000 1.309 92 S CA 0.120 58.315 58.200 -0.009 0.000 1.043 92 S CB 0.972 64.195 63.200 0.039 0.000 0.939 92 S HN 1.201 nan 8.310 nan 0.000 0.504 93 G N 2.450 111.261 108.800 0.018 0.000 2.679 93 G HA2 -0.044 3.917 3.960 0.000 0.000 0.212 93 G HA3 -0.044 3.917 3.960 0.000 0.000 0.212 93 G C 0.753 175.761 174.900 0.180 0.000 1.137 93 G CA 0.177 45.373 45.100 0.160 0.000 0.787 93 G HN 0.778 nan 8.290 nan 0.000 0.534 94 D N 0.203 120.676 120.400 0.122 0.000 2.333 94 D HA 0.059 4.699 4.640 0.000 0.000 0.208 94 D C 1.122 177.486 176.300 0.106 0.000 0.984 94 D CA 0.235 54.289 54.000 0.090 0.000 0.873 94 D CB 0.338 41.167 40.800 0.048 0.000 0.935 94 D HN 0.110 nan 8.370 nan 0.000 0.521 95 S N 0.804 116.598 115.700 0.156 0.000 2.585 95 S HA 0.092 4.562 4.470 0.000 0.000 0.273 95 S C 0.380 175.068 174.600 0.147 0.000 1.339 95 S CA -0.325 57.968 58.200 0.154 0.000 1.028 95 S CB 1.424 64.748 63.200 0.207 0.000 0.906 95 S HN 0.048 nan 8.310 nan 0.000 0.528 96 E N 1.264 121.520 120.200 0.095 0.000 2.229 96 E HA 0.362 4.712 4.350 0.000 0.000 0.283 96 E C -1.155 175.475 176.600 0.050 0.000 1.030 96 E CA -0.253 56.188 56.400 0.070 0.000 0.836 96 E CB 0.987 30.711 29.700 0.040 0.000 1.068 96 E HN 0.196 nan 8.360 nan 0.000 0.401 97 V N 3.968 123.901 119.914 0.032 0.000 2.638 97 V HA 0.183 4.303 4.120 0.000 0.000 0.306 97 V C -0.457 175.525 176.094 -0.187 0.000 1.052 97 V CA -0.852 61.392 62.300 -0.094 0.000 0.885 97 V CB 1.814 33.551 31.823 -0.144 0.000 0.999 97 V HN 0.664 nan 8.190 nan 0.000 0.424 98 H N 3.686 122.563 119.070 -0.321 0.000 2.529 98 H HA 0.469 5.025 4.556 0.000 0.000 0.348 98 H C -1.176 173.871 175.328 -0.467 0.000 1.079 98 H CA -0.362 55.479 56.048 -0.344 0.000 1.198 98 H CB 1.863 31.512 29.762 -0.189 0.000 1.521 98 H HN 0.814 nan 8.280 nan 0.000 0.514 99 C N 5.349 123.962 119.300 -1.146 0.000 2.303 99 C HA 0.539 4.999 4.460 0.000 0.000 0.326 99 C C -0.155 174.456 174.990 -0.631 0.000 1.285 99 C CA -0.075 58.452 59.018 -0.817 0.000 1.675 99 C CB -0.240 27.023 27.740 -0.795 0.000 2.289 99 C HN 0.861 nan 8.230 nan 0.000 0.512 100 T N 7.649 122.034 114.554 -0.282 0.000 2.770 100 T HA 0.390 4.740 4.350 0.000 0.000 0.283 100 T C -0.189 174.467 174.700 -0.074 0.000 0.988 100 T CA -0.163 61.881 62.100 -0.093 0.000 0.957 100 T CB 0.723 69.604 68.868 0.021 0.000 0.930 100 T HN 0.615 nan 8.240 nan 0.000 0.443 101 L N 4.388 125.587 121.223 -0.040 0.000 2.410 101 L HA 0.268 4.608 4.340 0.000 0.000 0.273 101 L C 1.549 178.407 176.870 -0.021 0.000 1.152 101 L CA -0.409 54.418 54.840 -0.022 0.000 0.855 101 L CB 0.546 42.603 42.059 -0.004 0.000 1.129 101 L HN 0.632 nan 8.230 nan 0.000 0.463 102 L N 1.700 122.907 121.223 -0.027 0.000 2.109 102 L HA 0.006 4.346 4.340 0.000 0.000 0.207 102 L C 0.359 177.217 176.870 -0.019 0.000 1.086 102 L CA 1.027 55.851 54.840 -0.027 0.000 0.760 102 L CB -0.082 41.956 42.059 -0.036 0.000 0.910 102 L HN 0.707 nan 8.230 nan 0.000 0.437 103 D N -0.335 120.055 120.400 -0.016 0.000 3.036 103 D HA 0.383 5.023 4.640 0.000 0.000 0.244 103 D C -0.117 176.177 176.300 -0.010 0.000 1.337 103 D CA 0.774 54.767 54.000 -0.013 0.000 0.829 103 D CB 0.158 40.949 40.800 -0.015 0.000 1.478 103 D HN 0.285 nan 8.370 nan 0.000 0.570 104 G N 0.837 109.632 108.800 -0.007 0.000 2.757 104 G HA2 0.360 4.320 3.960 0.000 0.000 0.638 104 G HA3 0.360 4.320 3.960 0.000 0.000 0.638 104 G C 0.230 175.127 174.900 -0.006 0.000 1.344 104 G CA -0.212 44.885 45.100 -0.006 0.000 0.855 104 G HN 0.952 nan 8.290 nan 0.000 0.537 105 A N -0.472 122.343 122.820 -0.008 0.000 2.507 105 A HA 0.616 4.936 4.320 0.000 0.000 0.235 105 A C 0.890 178.471 177.584 -0.004 0.000 1.070 105 A CA 1.118 53.149 52.037 -0.011 0.000 0.768 105 A CB -0.241 18.747 19.000 -0.020 0.000 1.011 105 A HN 2.197 nan 8.150 nan 0.000 0.502 106 I N -1.707 118.863 120.570 0.001 0.000 3.191 106 I HA 0.754 4.924 4.170 0.000 0.000 0.313 106 I C -0.588 175.542 176.117 0.023 0.000 1.193 106 I CA -1.221 60.087 61.300 0.014 0.000 0.968 106 I CB 2.131 40.146 38.000 0.025 0.000 1.262 106 I HN 0.563 nan 8.210 nan 0.000 0.456 107 R N 1.844 122.370 120.500 0.043 0.000 2.599 107 R HA 0.519 4.859 4.340 0.000 0.000 0.295 107 R C -1.661 174.686 176.300 0.079 0.000 0.963 107 R CA -0.697 55.442 56.100 0.064 0.000 0.883 107 R CB 2.131 32.493 30.300 0.104 0.000 1.171 107 R HN 0.869 nan 8.270 nan 0.000 0.450 108 D N 0.749 121.204 120.400 0.093 0.000 2.533 108 D HA 0.387 5.027 4.640 0.000 0.000 0.247 108 D C -1.173 175.214 176.300 0.144 0.000 1.056 108 D CA -0.605 53.469 54.000 0.124 0.000 1.054 108 D CB 0.998 41.878 40.800 0.134 0.000 1.400 108 D HN 0.275 nan 8.370 nan 0.000 0.533 109 F N 0.359 120.291 119.950 -0.031 0.000 2.539 109 F HA 0.532 5.059 4.527 0.000 0.000 0.318 109 F C -1.471 174.262 175.800 -0.111 0.000 1.135 109 F CA -0.571 57.330 58.000 -0.165 0.000 0.915 109 F CB 1.573 40.471 39.000 -0.169 0.000 1.176 109 F HN 0.244 nan 8.300 nan 0.000 0.440 110 N N 6.572 124.862 118.700 -0.683 0.000 2.249 110 N HA 0.435 5.175 4.740 0.000 0.000 0.296 110 N C -1.928 173.164 175.510 -0.695 0.000 1.051 110 N CA -0.515 52.214 53.050 -0.536 0.000 0.815 110 N CB 2.987 41.265 38.487 -0.349 0.000 1.487 110 N HN 0.653 nan 8.380 nan 0.000 0.475 111 L N 3.560 124.481 121.223 -0.502 0.000 2.341 111 L HA 0.620 4.960 4.340 0.000 0.000 0.278 111 L C -1.083 175.631 176.870 -0.260 0.000 1.005 111 L CA -0.597 54.010 54.840 -0.388 0.000 0.818 111 L CB 1.168 43.056 42.059 -0.285 0.000 1.259 111 L HN 0.489 nan 8.230 nan 0.000 0.418 112 I N 5.475 125.913 120.570 -0.221 0.000 2.466 112 I HA 0.409 4.579 4.170 0.000 0.000 0.289 112 I C -1.323 174.905 176.117 0.185 0.000 1.026 112 I CA -0.669 60.523 61.300 -0.181 0.000 1.078 112 I CB 1.948 39.659 38.000 -0.482 0.000 1.249 112 I HN 0.529 nan 8.210 nan 0.000 0.429 113 Y N 4.154 124.569 120.300 0.191 0.000 2.597 113 Y HA 0.825 5.375 4.550 0.000 0.000 0.340 113 Y C -0.927 175.207 175.900 0.390 0.000 1.097 113 Y CA -1.476 56.835 58.100 0.351 0.000 1.037 113 Y CB 1.313 39.864 38.460 0.152 0.000 1.305 113 Y HN 0.518 nan 8.280 nan 0.000 0.463 114 A N 3.743 126.821 122.820 0.429 0.000 2.343 114 A HA 0.480 4.800 4.320 0.000 0.000 0.305 114 A C -2.123 175.580 177.584 0.198 0.000 1.308 114 A CA -1.659 50.417 52.037 0.065 0.000 0.949 114 A CB -0.178 18.853 19.000 0.053 0.000 1.148 114 A HN 0.672 nan 8.150 nan 0.000 0.545 115 P HA -0.147 nan 4.420 nan 0.000 0.219 115 P C 0.974 178.337 177.300 0.105 0.000 1.146 115 P CA 1.155 64.327 63.100 0.120 0.000 0.808 115 P CB 0.130 31.801 31.700 -0.049 0.000 0.779 116 R N -0.846 119.669 120.500 0.025 0.000 2.310 116 R HA 0.182 4.522 4.340 0.000 0.000 0.202 116 R C 2.030 178.329 176.300 -0.002 0.000 0.933 116 R CA 0.359 56.459 56.100 0.000 0.000 1.054 116 R CB -0.015 30.261 30.300 -0.041 0.000 0.985 116 R HN 0.201 nan 8.270 nan 0.000 0.489 117 R N -0.948 119.570 120.500 0.031 0.000 2.342 117 R HA 0.209 4.549 4.340 0.000 0.000 0.204 117 R C 0.025 176.162 176.300 -0.271 0.000 0.882 117 R CA 0.288 56.331 56.100 -0.095 0.000 1.041 117 R CB 0.849 31.117 30.300 -0.053 0.000 1.188 117 R HN 0.194 nan 8.270 nan 0.000 0.598 118 H N 0.539 119.711 119.070 0.169 0.000 2.894 118 H HA 0.379 4.935 4.556 0.000 0.000 0.367 118 H C -0.434 174.943 175.328 0.082 0.000 1.144 118 H CA -0.704 55.424 56.048 0.134 0.000 1.180 118 H CB 2.218 32.087 29.762 0.180 0.000 1.758 118 H HN -0.177 nan 8.280 nan 0.000 0.541 119 R N 0.912 121.472 120.500 0.100 0.000 2.500 119 R HA 0.735 5.075 4.340 0.000 0.000 0.277 119 R C -0.527 175.669 176.300 -0.174 0.000 1.026 119 R CA -0.671 55.431 56.100 0.004 0.000 1.058 119 R CB 1.515 31.817 30.300 0.002 0.000 1.078 119 R HN 0.655 nan 8.270 nan 0.000 0.509 120 A N 1.844 124.493 122.820 -0.286 0.000 2.572 120 A HA 0.642 4.962 4.320 0.000 0.000 0.295 120 A C -1.176 176.232 177.584 -0.292 0.000 1.072 120 A CA -0.720 51.029 52.037 -0.481 0.000 0.691 120 A CB 2.036 20.341 19.000 -1.158 0.000 1.291 120 A HN 0.726 nan 8.150 nan 0.000 0.404 121 R N 0.764 121.094 120.500 -0.283 0.000 2.651 121 R HA 0.756 5.096 4.340 0.000 0.000 0.278 121 R C -2.365 173.794 176.300 -0.235 0.000 1.010 121 R CA -0.590 55.386 56.100 -0.206 0.000 0.896 121 R CB 1.743 31.936 30.300 -0.178 0.000 1.211 121 R HN 0.867 nan 8.270 nan 0.000 0.456 122 L N 3.005 124.116 121.223 -0.187 0.000 2.505 122 L HA 0.482 4.822 4.340 0.000 0.000 0.266 122 L C -1.862 174.906 176.870 -0.169 0.000 0.954 122 L CA -0.258 54.462 54.840 -0.200 0.000 0.852 122 L CB 2.037 44.004 42.059 -0.153 0.000 1.282 122 L HN 0.796 nan 8.230 nan 0.000 0.403 123 Q N 3.823 123.480 119.800 -0.238 0.000 2.268 123 Q HA 0.315 4.655 4.340 0.000 0.000 0.266 123 Q C -2.083 173.820 176.000 -0.163 0.000 1.006 123 Q CA -0.589 55.127 55.803 -0.145 0.000 0.824 123 Q CB 1.579 30.231 28.738 -0.144 0.000 1.306 123 Q HN 0.689 nan 8.270 nan 0.000 0.424 124 W N 4.326 125.651 121.300 0.042 0.000 2.238 124 W HA 0.502 5.163 4.660 0.000 0.000 0.321 124 W C -0.532 176.140 176.519 0.255 0.000 1.293 124 W CA -0.128 57.299 57.345 0.136 0.000 1.204 124 W CB 0.678 30.180 29.460 0.070 0.000 1.167 124 W HN 0.444 nan 8.180 nan 0.000 0.553 125 L N 3.422 124.970 121.223 0.541 0.000 2.431 125 L HA 0.490 4.830 4.340 0.000 0.000 0.266 125 L C -0.230 176.704 176.870 0.107 0.000 0.978 125 L CA -1.238 53.767 54.840 0.276 0.000 0.822 125 L CB 2.187 44.287 42.059 0.068 0.000 1.310 125 L HN 0.288 nan 8.230 nan 0.000 0.409 126 R N 1.866 122.129 120.500 -0.394 0.000 2.215 126 R HA 0.509 4.849 4.340 0.000 0.000 0.336 126 R C -1.118 174.960 176.300 -0.370 0.000 0.996 126 R CA -0.568 55.036 56.100 -0.827 0.000 0.847 126 R CB 1.264 30.674 30.300 -1.484 0.000 1.127 126 R HN 0.424 nan 8.270 nan 0.000 0.465 127 V N 5.210 124.984 119.914 -0.233 0.000 2.415 127 V HA 0.084 4.204 4.120 0.000 0.000 0.267 127 V C 0.014 176.022 176.094 -0.144 0.000 1.042 127 V CA 0.231 62.457 62.300 -0.123 0.000 1.000 127 V CB 0.849 32.634 31.823 -0.064 0.000 1.015 127 V HN 0.778 nan 8.190 nan 0.000 0.478 128 E N 4.248 124.378 120.200 -0.117 0.000 2.183 128 E HA 0.531 4.882 4.350 0.000 0.000 0.250 128 E C 0.999 177.564 176.600 -0.058 0.000 0.901 128 E CA 0.239 56.581 56.400 -0.098 0.000 0.741 128 E CB 1.374 31.012 29.700 -0.104 0.000 1.182 128 E HN 0.854 nan 8.360 nan 0.000 0.425 129 G N 3.845 112.612 108.800 -0.054 0.000 5.426 129 G HA2 -0.346 3.614 3.960 0.000 0.000 0.297 129 G HA3 -0.346 3.614 3.960 0.000 0.000 0.297 129 G C 0.299 175.168 174.900 -0.051 0.000 1.422 129 G CA 0.583 45.658 45.100 -0.043 0.000 0.938 129 G HN 0.530 nan 8.290 nan 0.000 0.754 130 E N -0.442 119.740 120.200 -0.031 0.000 2.390 130 E HA 0.576 4.926 4.350 0.000 0.000 0.280 130 E C -1.530 175.078 176.600 0.013 0.000 0.992 130 E CA -0.499 55.890 56.400 -0.019 0.000 0.790 130 E CB 1.778 31.466 29.700 -0.020 0.000 1.248 130 E HN 1.304 nan 8.360 nan 0.000 0.447 131 L N 0.536 121.786 121.223 0.044 0.000 2.582 131 L HA 0.763 5.103 4.340 0.000 0.000 0.257 131 L C -1.764 175.197 176.870 0.152 0.000 0.974 131 L CA -0.702 54.200 54.840 0.104 0.000 0.851 131 L CB 1.941 44.071 42.059 0.117 0.000 1.424 131 L HN 0.565 nan 8.230 nan 0.000 0.412 132 D N -0.402 120.133 120.400 0.225 0.000 2.583 132 D HA 0.648 5.288 4.640 0.000 0.000 0.248 132 D C -1.582 174.978 176.300 0.433 0.000 1.209 132 D CA -0.181 53.960 54.000 0.235 0.000 0.848 132 D CB 2.155 43.055 40.800 0.167 0.000 1.431 132 D HN 0.911 nan 8.370 nan 0.000 0.436 133 W N -0.670 120.746 121.300 0.192 0.000 3.066 133 W HA 0.567 5.227 4.660 0.000 0.000 0.330 133 W C -1.866 174.744 176.519 0.151 0.000 1.253 133 W CA -0.845 56.614 57.345 0.190 0.000 1.187 133 W CB 0.720 30.270 29.460 0.150 0.000 1.434 133 W HN 0.280 nan 8.180 nan 0.000 0.572 134 H N 0.682 119.925 119.070 0.288 0.000 2.495 134 H HA 0.697 5.253 4.556 0.000 0.000 0.348 134 H C -0.246 175.286 175.328 0.340 0.000 1.113 134 H CA -0.610 55.520 56.048 0.137 0.000 1.195 134 H CB 1.924 31.686 29.762 -0.000 0.000 1.521 134 H HN 0.867 nan 8.280 nan 0.000 0.509 135 G N 0.173 109.218 108.800 0.409 0.000 2.704 135 G HA2 0.248 4.208 3.960 0.000 0.000 0.293 135 G HA3 0.248 4.208 3.960 0.000 0.000 0.293 135 G C -0.071 174.999 174.900 0.284 0.000 1.421 135 G CA -0.443 44.906 45.100 0.415 0.000 0.870 135 G HN 0.487 nan 8.290 nan 0.000 0.492 136 T N 0.659 115.340 114.554 0.212 0.000 3.044 136 T HA 0.440 4.790 4.350 0.000 0.000 0.260 136 T C 1.266 176.055 174.700 0.148 0.000 1.019 136 T CA 0.598 62.790 62.100 0.154 0.000 0.921 136 T CB 0.220 69.151 68.868 0.104 0.000 1.053 136 T HN 1.008 nan 8.240 nan 0.000 0.533 137 A N 1.833 124.755 122.820 0.169 0.000 2.565 137 A HA 0.290 4.610 4.320 0.000 0.000 0.237 137 A C 1.762 179.430 177.584 0.140 0.000 1.053 137 A CA 0.310 52.421 52.037 0.123 0.000 0.755 137 A CB 0.144 19.196 19.000 0.087 0.000 0.980 137 A HN 0.447 nan 8.150 nan 0.000 0.506 138 S N 1.396 117.162 115.700 0.109 0.000 2.428 138 S HA 0.030 4.500 4.470 0.000 0.000 0.230 138 S C 0.710 175.386 174.600 0.126 0.000 1.014 138 S CA 1.282 59.555 58.200 0.121 0.000 0.957 138 S CB -0.140 63.130 63.200 0.116 0.000 0.784 138 S HN 0.714 nan 8.310 nan 0.000 0.499 139 T N 2.227 116.828 114.554 0.077 0.000 2.848 139 T HA 0.655 5.005 4.350 0.000 0.000 0.285 139 T C -1.487 173.168 174.700 -0.075 0.000 0.995 139 T CA -0.535 61.579 62.100 0.024 0.000 0.970 139 T CB 1.731 70.587 68.868 -0.021 0.000 0.976 139 T HN 0.270 nan 8.240 nan 0.000 0.441 140 L N 4.652 125.830 121.223 -0.075 0.000 2.356 140 L HA 0.694 5.034 4.340 0.000 0.000 0.277 140 L C -1.658 175.078 176.870 -0.224 0.000 0.996 140 L CA -0.613 54.106 54.840 -0.201 0.000 0.822 140 L CB 1.112 42.956 42.059 -0.359 0.000 1.256 140 L HN 0.595 nan 8.230 nan 0.000 0.413 141 L N 6.192 127.256 121.223 -0.264 0.000 2.319 141 L HA 0.470 4.810 4.340 0.000 0.000 0.281 141 L C -1.001 175.782 176.870 -0.145 0.000 1.005 141 L CA -0.516 54.208 54.840 -0.193 0.000 0.828 141 L CB 1.680 43.578 42.059 -0.267 0.000 1.227 141 L HN 0.462 nan 8.230 nan 0.000 0.415 142 L N 4.956 126.124 121.223 -0.093 0.000 2.318 142 L HA 0.435 4.775 4.340 0.000 0.000 0.277 142 L C -1.121 175.759 176.870 0.016 0.000 1.008 142 L CA -0.294 54.499 54.840 -0.077 0.000 0.846 142 L CB 1.281 43.273 42.059 -0.112 0.000 1.220 142 L HN 0.421 nan 8.230 nan 0.000 0.423 143 F N 4.753 124.607 119.950 -0.161 0.000 2.411 143 F HA 0.637 5.164 4.527 0.000 0.000 0.350 143 F C 0.169 175.891 175.800 -0.130 0.000 1.114 143 F CA -0.571 57.339 58.000 -0.150 0.000 1.135 143 F CB 1.359 40.155 39.000 -0.340 0.000 1.120 143 F HN 0.585 nan 8.300 nan 0.000 0.495 144 A N 6.246 128.649 122.820 -0.694 0.000 2.260 144 A HA 0.266 4.586 4.320 0.000 0.000 0.308 144 A C 0.747 177.918 177.584 -0.688 0.000 1.254 144 A CA -0.488 51.268 52.037 -0.468 0.000 0.874 144 A CB 1.004 19.869 19.000 -0.224 0.000 1.153 144 A HN 0.998 nan 8.150 nan 0.000 0.527 145 Q N 1.505 121.170 119.800 -0.225 0.000 2.163 145 Q HA -0.040 4.300 4.340 0.000 0.000 0.198 145 Q C 0.233 176.291 176.000 0.097 0.000 0.954 145 Q CA 1.170 56.998 55.803 0.042 0.000 0.851 145 Q CB 0.113 29.052 28.738 0.334 0.000 0.928 145 Q HN 0.870 nan 8.270 nan 0.000 0.459 146 Q N 0.559 120.401 119.800 0.069 0.000 2.297 146 Q HA 0.231 4.571 4.340 0.000 0.000 0.269 146 Q C -1.240 174.756 176.000 -0.007 0.000 1.051 146 Q CA -0.749 55.080 55.803 0.043 0.000 0.869 146 Q CB 1.589 30.377 28.738 0.083 0.000 1.346 146 Q HN 0.101 nan 8.270 nan 0.000 0.457 147 D N -0.106 120.286 120.400 -0.012 0.000 2.361 147 D HA 0.321 4.961 4.640 0.000 0.000 0.239 147 D C 0.509 176.805 176.300 -0.006 0.000 1.200 147 D CA 1.218 55.207 54.000 -0.018 0.000 0.915 147 D CB 0.668 41.460 40.800 -0.014 0.000 1.170 147 D HN 0.748 nan 8.370 nan 0.000 0.444 148 G N -0.265 108.532 108.800 -0.006 0.000 2.204 148 G HA2 -0.178 3.783 3.960 0.000 0.000 0.244 148 G HA3 -0.178 3.783 3.960 0.000 0.000 0.244 148 G C -0.215 174.670 174.900 -0.024 0.000 1.062 148 G CA -0.091 45.011 45.100 0.004 0.000 0.798 148 G HN 0.389 nan 8.290 nan 0.000 0.496 149 V N 0.474 120.370 119.914 -0.031 0.000 2.347 149 V HA 0.779 4.899 4.120 0.000 0.000 0.280 149 V C 0.721 176.793 176.094 -0.037 0.000 1.021 149 V CA -0.236 62.040 62.300 -0.040 0.000 0.847 149 V CB 1.373 33.178 31.823 -0.030 0.000 0.990 149 V HN 1.129 nan 8.190 nan 0.000 0.444 150 A N 6.678 129.465 122.820 -0.056 0.000 2.306 150 A HA 0.892 5.212 4.320 0.000 0.000 0.314 150 A C -0.549 177.019 177.584 -0.025 0.000 1.164 150 A CA -0.488 51.524 52.037 -0.043 0.000 0.822 150 A CB 0.573 19.531 19.000 -0.069 0.000 1.130 150 A HN 0.773 nan 8.150 nan 0.000 0.496 151 I N 1.735 122.305 120.570 -0.000 0.000 2.498 151 I HA 0.438 4.608 4.170 0.000 0.000 0.290 151 I C 0.140 176.271 176.117 0.023 0.000 1.032 151 I CA -0.390 60.930 61.300 0.034 0.000 1.073 151 I CB 2.354 40.408 38.000 0.090 0.000 1.251 151 I HN 0.718 nan 8.210 nan 0.000 0.426 152 S N 6.471 122.160 115.700 -0.017 0.000 2.542 152 S HA 0.812 5.282 4.470 0.000 0.000 0.293 152 S C -1.167 173.316 174.600 -0.195 0.000 1.089 152 S CA -0.728 57.412 58.200 -0.100 0.000 0.961 152 S CB 2.414 65.526 63.200 -0.148 0.000 1.062 152 S HN 0.501 nan 8.310 nan 0.000 0.483 153 L N 2.635 123.672 121.223 -0.311 0.000 2.376 153 L HA 0.551 4.891 4.340 0.000 0.000 0.275 153 L C -0.222 176.372 176.870 -0.459 0.000 0.987 153 L CA 0.344 54.811 54.840 -0.622 0.000 0.828 153 L CB 1.164 42.750 42.059 -0.788 0.000 1.249 153 L HN 0.863 nan 8.230 nan 0.000 0.409 154 Q N 4.067 123.585 119.800 -0.470 0.000 2.475 154 Q HA -0.206 4.134 4.340 0.000 0.000 0.280 154 Q C 1.018 176.887 176.000 -0.217 0.000 1.234 154 Q CA 1.178 56.812 55.803 -0.282 0.000 0.873 154 Q CB -2.167 26.432 28.738 -0.232 0.000 1.256 154 Q HN 1.484 nan 8.270 nan 0.000 0.475 155 G N -0.268 108.369 108.800 -0.272 0.000 2.189 155 G HA2 -0.381 3.579 3.960 0.000 0.000 0.267 155 G HA3 -0.381 3.579 3.960 0.000 0.000 0.267 155 G C -0.004 174.805 174.900 -0.151 0.000 0.975 155 G CA 0.788 45.770 45.100 -0.198 0.000 0.644 155 G HN 0.476 nan 8.290 nan 0.000 0.537 156 Q N 0.699 120.404 119.800 -0.160 0.000 2.325 156 Q HA 0.538 4.878 4.340 0.000 0.000 0.262 156 Q C -2.598 173.340 176.000 -0.102 0.000 0.968 156 Q CA -2.360 53.375 55.803 -0.114 0.000 0.877 156 Q CB 1.830 30.505 28.738 -0.105 0.000 1.253 156 Q HN 0.148 nan 8.270 nan 0.000 0.448 157 P HA -0.018 nan 4.420 nan 0.000 0.265 157 P C -0.476 176.804 177.300 -0.033 0.000 1.193 157 P CA 0.066 63.135 63.100 -0.052 0.000 0.765 157 P CB 0.671 32.348 31.700 -0.039 0.000 0.823 158 R N 1.961 122.454 120.500 -0.011 0.000 2.509 158 R HA 0.456 4.796 4.340 0.000 0.000 0.297 158 R C 0.877 177.192 176.300 0.025 0.000 0.951 158 R CA -0.052 56.056 56.100 0.014 0.000 1.103 158 R CB 0.111 30.440 30.300 0.048 0.000 1.283 158 R HN 0.781 nan 8.270 nan 0.000 0.534 159 G N 1.115 109.923 108.800 0.014 0.000 2.343 159 G HA2 -0.061 3.899 3.960 0.000 0.000 0.465 159 G HA3 -0.061 3.899 3.960 0.000 0.000 0.465 159 G C -1.736 173.170 174.900 0.010 0.000 1.282 159 G CA -0.889 44.220 45.100 0.015 0.000 0.996 159 G HN 0.083 nan 8.290 nan 0.000 0.521 160 Q N -0.981 118.824 119.800 0.008 0.000 2.359 160 Q HA 0.754 5.094 4.340 0.000 0.000 0.274 160 Q C -1.652 174.348 176.000 -0.001 0.000 1.074 160 Q CA -1.062 54.741 55.803 0.000 0.000 0.810 160 Q CB 2.620 31.358 28.738 -0.000 0.000 1.342 160 Q HN 0.498 nan 8.270 nan 0.000 0.427 161 L N 1.570 122.787 121.223 -0.011 0.000 2.317 161 L HA 0.767 5.107 4.340 0.000 0.000 0.281 161 L C -0.056 176.795 176.870 -0.031 0.000 1.024 161 L CA -0.327 54.500 54.840 -0.021 0.000 0.810 161 L CB 1.562 43.599 42.059 -0.036 0.000 1.240 161 L HN 0.906 nan 8.230 nan 0.000 0.427 162 A N 2.025 124.825 122.820 -0.034 0.000 2.242 162 A HA 0.857 5.177 4.320 0.000 0.000 0.304 162 A C 0.083 177.630 177.584 -0.061 0.000 1.100 162 A CA -0.289 51.723 52.037 -0.041 0.000 0.860 162 A CB 0.436 19.411 19.000 -0.041 0.000 1.168 162 A HN 0.853 nan 8.150 nan 0.000 0.503 163 A N -0.174 122.604 122.820 -0.070 0.000 2.566 163 A HA 0.362 4.682 4.320 0.000 0.000 0.245 163 A C 0.659 178.225 177.584 -0.031 0.000 1.056 163 A CA 1.278 53.262 52.037 -0.087 0.000 0.757 163 A CB -1.114 17.796 19.000 -0.150 0.000 0.979 163 A HN 1.352 nan 8.150 nan 0.000 0.508 164 H N -0.482 118.449 119.070 -0.231 0.000 3.641 164 H HA -0.159 4.397 4.556 0.000 0.000 0.193 164 H C -0.296 175.053 175.328 0.036 0.000 1.013 164 H CA 0.603 56.574 56.048 -0.127 0.000 1.212 164 H CB -0.982 28.908 29.762 0.212 0.000 1.089 164 H HN 0.810 nan 8.280 nan 0.000 0.339 165 D N 0.235 120.654 120.400 0.032 0.000 2.377 165 D HA 0.358 4.998 4.640 0.000 0.000 0.245 165 D C 0.296 176.669 176.300 0.123 0.000 1.196 165 D CA 0.100 54.157 54.000 0.095 0.000 0.962 165 D CB 1.537 42.345 40.800 0.014 0.000 1.127 165 D HN 0.216 nan 8.370 nan 0.000 0.471 166 C N 1.518 120.948 119.300 0.216 0.000 2.642 166 C HA 0.489 4.949 4.460 0.000 0.000 0.344 166 C C -0.713 174.358 174.990 0.135 0.000 1.110 166 C CA -0.848 58.294 59.018 0.207 0.000 1.298 166 C CB -0.053 27.900 27.740 0.356 0.000 1.827 166 C HN 0.601 nan 8.230 nan 0.000 0.467 167 L N 5.610 126.873 121.223 0.068 0.000 2.380 167 L HA 0.669 5.009 4.340 0.000 0.000 0.273 167 L C -0.198 176.697 176.870 0.041 0.000 1.138 167 L CA 0.282 55.151 54.840 0.048 0.000 0.832 167 L CB 0.759 42.819 42.059 0.002 0.000 1.124 167 L HN 0.885 nan 8.230 nan 0.000 0.454 168 C N 5.679 125.023 119.300 0.073 0.000 2.344 168 C HA 0.851 5.311 4.460 0.000 0.000 0.326 168 C C -0.018 175.033 174.990 0.103 0.000 1.201 168 C CA -0.357 58.709 59.018 0.080 0.000 1.410 168 C CB -0.148 27.674 27.740 0.137 0.000 2.070 168 C HN 0.947 nan 8.230 nan 0.000 0.445 169 A N 5.563 128.439 122.820 0.093 0.000 2.304 169 A HA 0.798 5.118 4.320 0.000 0.000 0.314 169 A C -0.666 177.010 177.584 0.153 0.000 1.187 169 A CA -0.305 51.829 52.037 0.162 0.000 0.810 169 A CB 0.707 19.877 19.000 0.283 0.000 1.183 169 A HN 0.890 nan 8.150 nan 0.000 0.487 170 E N 0.606 120.900 120.200 0.157 0.000 2.312 170 E HA 0.579 4.929 4.350 0.000 0.000 0.267 170 E C 0.533 177.217 176.600 0.141 0.000 0.894 170 E CA -0.438 56.060 56.400 0.163 0.000 0.773 170 E CB 1.789 31.602 29.700 0.189 0.000 1.241 170 E HN 1.436 nan 8.360 nan 0.000 0.432 171 G N 1.663 110.546 108.800 0.139 0.000 2.198 171 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 171 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 171 G C 0.002 174.961 174.900 0.099 0.000 1.025 171 G CA 0.076 45.243 45.100 0.112 0.000 0.769 171 G HN 0.303 nan 8.290 nan 0.000 0.507 172 L N 0.037 121.331 121.223 0.118 0.000 2.426 172 L HA 0.403 4.743 4.340 0.000 0.000 0.271 172 L C 0.462 177.382 176.870 0.084 0.000 1.169 172 L CA -0.042 54.862 54.840 0.108 0.000 0.836 172 L CB 0.738 42.896 42.059 0.165 0.000 1.112 172 L HN 0.141 nan 8.230 nan 0.000 0.465 173 Q N 2.571 122.404 119.800 0.056 0.000 2.337 173 Q HA 0.652 4.992 4.340 0.000 0.000 0.270 173 Q C 0.123 176.141 176.000 0.030 0.000 1.043 173 Q CA -0.191 55.639 55.803 0.044 0.000 0.794 173 Q CB 2.181 30.938 28.738 0.032 0.000 1.281 173 Q HN 0.832 nan 8.270 nan 0.000 0.446 174 G N 1.053 109.874 108.800 0.036 0.000 2.757 174 G HA2 -0.202 3.758 3.960 0.000 0.000 0.638 174 G HA3 -0.202 3.758 3.960 0.000 0.000 0.638 174 G C -1.037 173.885 174.900 0.037 0.000 1.344 174 G CA -0.951 44.166 45.100 0.027 0.000 0.855 174 G HN 0.512 nan 8.290 nan 0.000 0.537 175 L N 0.897 122.141 121.223 0.034 0.000 2.410 175 L HA 0.326 4.667 4.340 0.000 0.000 0.273 175 L C 0.234 177.110 176.870 0.010 0.000 1.152 175 L CA -0.281 54.593 54.840 0.057 0.000 0.855 175 L CB 0.838 42.937 42.059 0.065 0.000 1.129 175 L HN 0.606 nan 8.230 nan 0.000 0.463 176 Q N 3.643 123.437 119.800 -0.009 0.000 2.266 176 Q HA 0.303 4.643 4.340 0.000 0.000 0.261 176 Q C -0.955 174.857 176.000 -0.313 0.000 0.985 176 Q CA -0.361 55.300 55.803 -0.237 0.000 0.873 176 Q CB 2.045 30.574 28.738 -0.348 0.000 1.306 176 Q HN 0.588 nan 8.270 nan 0.000 0.447 177 H N 1.283 119.968 119.070 -0.643 0.000 2.595 177 H HA 0.333 4.889 4.556 0.000 0.000 0.313 177 H C -1.241 173.588 175.328 -0.831 0.000 1.023 177 H CA -0.550 55.022 56.048 -0.794 0.000 1.218 177 H CB 0.639 30.020 29.762 -0.634 0.000 1.403 177 H HN 0.506 nan 8.280 nan 0.000 0.477 178 W N 5.327 126.213 121.300 -0.691 0.000 2.478 178 W HA 0.465 5.125 4.660 0.000 0.000 0.318 178 W C -0.280 175.780 176.519 -0.764 0.000 1.062 178 W CA -0.880 55.942 57.345 -0.870 0.000 1.210 178 W CB 1.266 29.800 29.460 -1.544 0.000 1.325 178 W HN 0.393 nan 8.180 nan 0.000 0.496 179 R N 3.645 123.969 120.500 -0.294 0.000 2.532 179 R HA 0.600 4.940 4.340 0.000 0.000 0.297 179 R C -1.084 175.166 176.300 -0.082 0.000 0.984 179 R CA -1.006 54.968 56.100 -0.210 0.000 0.884 179 R CB 1.764 31.894 30.300 -0.283 0.000 1.182 179 R HN 0.413 nan 8.270 nan 0.000 0.442 180 L N 2.088 123.304 121.223 -0.012 0.000 2.334 180 L HA 0.636 4.976 4.340 0.000 0.000 0.276 180 L C 0.094 176.949 176.870 -0.026 0.000 1.014 180 L CA -0.822 54.023 54.840 0.010 0.000 0.815 180 L CB 2.193 44.299 42.059 0.078 0.000 1.268 180 L HN 0.729 nan 8.230 nan 0.000 0.428 181 T N -0.538 113.979 114.554 -0.061 0.000 2.909 181 T HA 0.881 5.231 4.350 0.000 0.000 0.299 181 T C -0.789 173.825 174.700 -0.144 0.000 1.073 181 T CA -0.839 61.199 62.100 -0.104 0.000 0.999 181 T CB 2.440 71.226 68.868 -0.136 0.000 1.098 181 T HN 0.793 nan 8.240 nan 0.000 0.477 182 A N 1.014 123.734 122.820 -0.166 0.000 2.517 182 A HA 0.630 4.950 4.320 0.000 0.000 0.297 182 A C 0.043 177.529 177.584 -0.163 0.000 1.050 182 A CA -0.812 51.123 52.037 -0.169 0.000 0.694 182 A CB 0.660 19.610 19.000 -0.085 0.000 1.277 182 A HN 1.050 nan 8.150 nan 0.000 0.400 183 H N 0.523 119.581 119.070 -0.021 0.000 2.389 183 H HA 0.043 4.599 4.556 0.000 0.000 0.299 183 H C 0.237 175.552 175.328 -0.023 0.000 1.081 183 H CA 1.670 57.706 56.048 -0.019 0.000 1.345 183 H CB 0.463 30.215 29.762 -0.016 0.000 1.393 183 H HN 0.566 nan 8.280 nan 0.000 0.520 184 E N 0.641 120.892 120.200 0.085 0.000 2.238 184 E HA 0.255 4.605 4.350 0.000 0.000 0.267 184 E C -2.501 174.092 176.600 -0.012 0.000 0.887 184 E CA -2.275 54.144 56.400 0.031 0.000 0.769 184 E CB 1.772 31.493 29.700 0.033 0.000 1.187 184 E HN 0.018 nan 8.360 nan 0.000 0.416 185 P HA 0.042 nan 4.420 nan 0.000 0.265 185 P C -1.296 175.949 177.300 -0.092 0.000 1.187 185 P CA 0.380 63.421 63.100 -0.099 0.000 0.766 185 P CB 0.529 32.151 31.700 -0.130 0.000 0.820 186 A N 2.727 125.470 122.820 -0.128 0.000 2.488 186 A HA 0.485 4.805 4.320 0.000 0.000 0.298 186 A C -1.669 175.884 177.584 -0.052 0.000 1.044 186 A CA -0.619 51.391 52.037 -0.046 0.000 0.693 186 A CB 0.722 19.718 19.000 -0.007 0.000 1.272 186 A HN 0.455 nan 8.150 nan 0.000 0.402 187 W N 1.772 123.111 121.300 0.065 0.000 2.272 187 W HA 0.481 5.141 4.660 0.000 0.000 0.318 187 W C 0.382 177.003 176.519 0.170 0.000 1.255 187 W CA 0.192 57.622 57.345 0.143 0.000 1.200 187 W CB 1.721 31.273 29.460 0.154 0.000 1.170 187 W HN 0.759 nan 8.180 nan 0.000 0.549 188 V N 1.055 121.247 119.914 0.464 0.000 3.040 188 V HA 0.685 4.805 4.120 0.000 0.000 0.312 188 V C -1.178 174.934 176.094 0.029 0.000 1.115 188 V CA -1.503 60.908 62.300 0.185 0.000 0.998 188 V CB 1.529 33.382 31.823 0.051 0.000 1.042 188 V HN 0.612 nan 8.190 nan 0.000 0.433 189 C N 3.256 122.324 119.300 -0.387 0.000 2.340 189 C HA 0.882 5.342 4.460 0.000 0.000 0.323 189 C C 0.543 175.274 174.990 -0.431 0.000 1.260 189 C CA 0.335 58.843 59.018 -0.851 0.000 1.464 189 C CB -0.086 26.616 27.740 -1.730 0.000 2.156 189 C HN 1.529 nan 8.230 nan 0.000 0.476 190 A N 5.703 128.292 122.820 -0.385 0.000 2.252 190 A HA 0.668 4.988 4.320 0.000 0.000 0.309 190 A C -0.602 176.777 177.584 -0.342 0.000 1.285 190 A CA -0.228 51.598 52.037 -0.351 0.000 0.900 190 A CB 0.495 19.182 19.000 -0.522 0.000 1.157 190 A HN 0.868 nan 8.150 nan 0.000 0.536 191 V N 3.702 123.441 119.914 -0.292 0.000 2.409 191 V HA 0.352 4.472 4.120 0.000 0.000 0.291 191 V C -0.171 175.723 176.094 -0.333 0.000 1.020 191 V CA -0.372 61.740 62.300 -0.313 0.000 0.848 191 V CB 1.302 32.938 31.823 -0.312 0.000 0.990 191 V HN 0.986 nan 8.190 nan 0.000 0.430 192 E N 4.930 124.940 120.200 -0.315 0.000 2.187 192 E HA 0.748 5.098 4.350 0.000 0.000 0.268 192 E C -1.370 175.054 176.600 -0.293 0.000 0.896 192 E CA -0.577 55.671 56.400 -0.254 0.000 0.766 192 E CB 2.482 32.088 29.700 -0.157 0.000 1.142 192 E HN 0.505 nan 8.360 nan 0.000 0.408 193 L N 2.876 123.935 121.223 -0.273 0.000 2.401 193 L HA 0.515 4.855 4.340 0.000 0.000 0.266 193 L C -1.156 175.690 176.870 -0.040 0.000 0.991 193 L CA -0.949 53.743 54.840 -0.248 0.000 0.818 193 L CB 1.886 43.655 42.059 -0.483 0.000 1.321 193 L HN 0.547 nan 8.230 nan 0.000 0.413 194 D N 0.459 120.887 120.400 0.046 0.000 2.863 194 D HA 0.205 4.845 4.640 0.000 0.000 0.245 194 D C -1.064 175.303 176.300 0.113 0.000 1.211 194 D CA -0.579 53.476 54.000 0.092 0.000 0.888 194 D CB 1.893 42.722 40.800 0.048 0.000 1.483 194 D HN 0.228 nan 8.370 nan 0.000 0.533 195 S N 1.904 117.663 115.700 0.099 0.000 2.437 195 S HA 0.199 4.669 4.470 0.000 0.000 0.304 195 S C 0.666 175.252 174.600 -0.023 0.000 1.167 195 S CA -0.774 57.407 58.200 -0.031 0.000 1.106 195 S CB -0.579 62.612 63.200 -0.015 0.000 1.099 195 S HN 0.373 nan 8.310 nan 0.000 0.524 196 L N 1.920 123.121 121.223 -0.037 0.000 2.485 196 L HA 0.780 5.120 4.340 0.000 0.000 0.275 196 L C 0.737 177.595 176.870 -0.019 0.000 1.207 196 L CA 0.259 55.091 54.840 -0.014 0.000 0.855 196 L CB -1.081 40.975 42.059 -0.005 0.000 1.114 196 L HN 0.667 nan 8.230 nan 0.000 0.485 197 G N 0.000 108.797 108.800 -0.006 0.000 5.446 197 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 197 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 197 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 197 G HN 0.000 nan 8.290 nan 0.000 0.925