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 1vav_1_A DATA FIRST_RESID 2 DATA SEQUENCE PDLSTWNLTI PQGRPAITIS TSQLQRDYRS DYFQRTADGI RFWVPVNGSH DATA SEQUENCE TRNSEFPRSE LRETLSSGRP YNWRYARADN WLEATLRIEA VPSTRRMIIG DATA SEQUENCE QIHSDGSNSG QAAPLVKLLY QLRLDQGRVQ ALVRERPDDG GTRAYTLMDG DATA SEQUENCE IPLGQPFSYR IGVSRSGLLS VSVNGSALEQ QLDPQWAYQG LYFKAGLYLQ DATA SEQUENCE DNRGPSSEGG RATFSELRVS HQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.384 177.300 0.140 0.000 1.155 2 P CA 0.000 63.161 63.100 0.101 0.000 0.800 2 P CB 0.000 31.772 31.700 0.119 0.000 0.726 3 D N 1.281 121.778 120.400 0.162 0.000 2.339 3 D HA 0.127 4.767 4.640 0.001 0.000 0.256 3 D C 0.213 176.683 176.300 0.284 0.000 1.214 3 D CA -0.015 54.086 54.000 0.169 0.000 0.877 3 D CB 0.781 41.651 40.800 0.117 0.000 1.111 3 D HN 0.145 nan 8.370 nan 0.000 0.478 4 L N 3.113 124.500 121.223 0.273 0.000 2.628 4 L HA 0.111 4.451 4.340 0.001 0.000 0.229 4 L C 2.199 179.234 176.870 0.275 0.000 1.137 4 L CA 0.354 55.427 54.840 0.388 0.000 0.909 4 L CB -0.555 41.685 42.059 0.302 0.000 1.137 4 L HN 0.323 nan 8.230 nan 0.000 0.470 5 S N -0.444 115.348 115.700 0.154 0.000 2.419 5 S HA -0.146 4.324 4.470 0.001 0.000 0.235 5 S C 1.546 176.156 174.600 0.016 0.000 1.019 5 S CA 1.755 59.997 58.200 0.069 0.000 0.982 5 S CB -0.352 62.867 63.200 0.031 0.000 0.789 5 S HN 0.648 nan 8.310 nan 0.000 0.490 6 T N -1.852 112.665 114.554 -0.062 0.000 3.258 6 T HA 0.449 4.800 4.350 0.001 0.000 0.263 6 T C -0.494 174.017 174.700 -0.315 0.000 0.983 6 T CA -0.675 61.291 62.100 -0.224 0.000 0.907 6 T CB -0.410 68.254 68.868 -0.339 0.000 1.096 6 T HN 0.342 nan 8.240 nan 0.000 0.556 7 W N 1.366 122.715 121.300 0.081 0.000 3.083 7 W HA 0.550 5.210 4.660 0.000 0.000 0.333 7 W C -0.325 176.197 176.519 0.005 0.000 1.217 7 W CA -1.112 56.276 57.345 0.072 0.000 1.170 7 W CB 1.328 30.834 29.460 0.078 0.000 1.437 7 W HN 0.274 nan 8.180 nan 0.000 0.557 8 N N 0.430 119.289 118.700 0.265 0.000 2.545 8 N HA 0.862 5.602 4.740 0.001 0.000 0.289 8 N C -2.055 173.459 175.510 0.007 0.000 1.279 8 N CA -0.904 52.185 53.050 0.065 0.000 0.824 8 N CB 2.494 40.991 38.487 0.017 0.000 1.395 8 N HN 0.473 nan 8.380 nan 0.000 0.526 9 L N 0.037 121.184 121.223 -0.127 0.000 2.436 9 L HA 0.489 4.829 4.340 0.001 0.000 0.268 9 L C -1.215 175.565 176.870 -0.150 0.000 0.974 9 L CA -0.000 54.737 54.840 -0.171 0.000 0.826 9 L CB 2.304 44.139 42.059 -0.374 0.000 1.291 9 L HN 0.686 nan 8.230 nan 0.000 0.406 10 T N 6.129 120.625 114.554 -0.096 0.000 2.767 10 T HA 0.630 4.980 4.350 0.001 0.000 0.284 10 T C 0.026 174.682 174.700 -0.074 0.000 0.973 10 T CA -0.189 61.855 62.100 -0.092 0.000 0.996 10 T CB 0.521 69.336 68.868 -0.089 0.000 0.927 10 T HN 0.596 nan 8.240 nan 0.000 0.456 11 I N 1.599 122.110 120.570 -0.097 0.000 3.076 11 I HA 0.658 4.828 4.170 0.001 0.000 0.313 11 I C -2.221 173.744 176.117 -0.253 0.000 1.053 11 I CA -3.170 58.043 61.300 -0.145 0.000 1.048 11 I CB 1.979 39.914 38.000 -0.109 0.000 1.264 11 I HN 0.254 nan 8.210 nan 0.000 0.498 12 P HA 0.189 nan 4.420 nan 0.000 0.241 12 P C -0.821 176.226 177.300 -0.422 0.000 1.783 12 P CA 0.203 63.063 63.100 -0.400 0.000 1.052 12 P CB 0.292 31.774 31.700 -0.364 0.000 1.594 13 Q N 0.331 119.920 119.800 -0.352 0.000 2.397 13 Q HA 0.575 4.915 4.340 0.001 0.000 0.275 13 Q C -0.741 175.218 176.000 -0.069 0.000 1.090 13 Q CA -0.506 55.212 55.803 -0.143 0.000 0.809 13 Q CB 2.150 30.896 28.738 0.013 0.000 1.362 13 Q HN 0.246 nan 8.270 nan 0.000 0.431 14 G N 2.125 110.907 108.800 -0.030 0.000 2.697 14 G HA2 -0.110 3.850 3.960 0.001 0.000 0.686 14 G HA3 -0.110 3.850 3.960 0.001 0.000 0.686 14 G C -1.439 173.435 174.900 -0.043 0.000 1.179 14 G CA -0.866 44.220 45.100 -0.022 0.000 0.765 14 G HN 0.572 nan 8.290 nan 0.000 0.649 15 R N 1.898 122.379 120.500 -0.031 0.000 2.467 15 R HA 0.441 4.781 4.340 0.001 0.000 0.299 15 R C -1.591 174.695 176.300 -0.023 0.000 1.120 15 R CA -1.290 54.788 56.100 -0.038 0.000 0.940 15 R CB 2.076 32.353 30.300 -0.038 0.000 1.161 15 R HN 0.666 nan 8.270 nan 0.000 0.506 16 P HA 0.192 nan 4.420 nan 0.000 0.274 16 P C -0.360 176.919 177.300 -0.035 0.000 1.260 16 P CA -0.609 62.476 63.100 -0.025 0.000 0.793 16 P CB 0.552 32.245 31.700 -0.011 0.000 1.048 17 A N 0.903 123.700 122.820 -0.039 0.000 2.565 17 A HA 0.174 4.494 4.320 0.001 0.000 0.237 17 A C 0.716 178.268 177.584 -0.052 0.000 1.053 17 A CA -0.122 51.882 52.037 -0.055 0.000 0.755 17 A CB -0.614 18.357 19.000 -0.048 0.000 0.980 17 A HN 0.400 nan 8.150 nan 0.000 0.506 18 I N 1.952 122.486 120.570 -0.059 0.000 2.519 18 I HA 0.220 4.390 4.170 0.001 0.000 0.287 18 I C 0.688 176.759 176.117 -0.077 0.000 1.047 18 I CA 0.379 61.646 61.300 -0.055 0.000 1.381 18 I CB 0.959 38.936 38.000 -0.038 0.000 1.417 18 I HN 0.547 nan 8.210 nan 0.000 0.540 19 T N 6.435 120.941 114.554 -0.080 0.000 2.756 19 T HA 0.443 4.794 4.350 0.001 0.000 0.290 19 T C 0.240 174.864 174.700 -0.127 0.000 0.985 19 T CA -0.416 61.625 62.100 -0.099 0.000 0.955 19 T CB 0.780 69.600 68.868 -0.079 0.000 0.930 19 T HN 0.145 nan 8.240 nan 0.000 0.451 20 I N 4.288 124.739 120.570 -0.198 0.000 2.396 20 I HA 0.148 4.319 4.170 0.001 0.000 0.289 20 I C 1.426 177.421 176.117 -0.203 0.000 1.056 20 I CA -0.336 60.796 61.300 -0.280 0.000 1.365 20 I CB 0.275 37.927 38.000 -0.581 0.000 1.407 20 I HN 0.711 nan 8.210 nan 0.000 0.509 21 S N 4.335 119.952 115.700 -0.140 0.000 2.580 21 S HA 0.060 4.530 4.470 0.001 0.000 0.266 21 S C 1.324 175.880 174.600 -0.073 0.000 1.354 21 S CA -0.218 57.932 58.200 -0.084 0.000 1.008 21 S CB 0.542 63.709 63.200 -0.055 0.000 0.898 21 S HN 0.672 nan 8.310 nan 0.000 0.555 22 T N 2.464 117.001 114.554 -0.027 0.000 2.720 22 T HA -0.119 4.231 4.350 0.001 0.000 0.268 22 T C 2.131 176.833 174.700 0.004 0.000 1.037 22 T CA 1.900 64.003 62.100 0.006 0.000 1.144 22 T CB -0.776 68.106 68.868 0.023 0.000 0.864 22 T HN 0.691 nan 8.240 nan 0.000 0.444 23 S N 1.770 117.469 115.700 -0.003 0.000 2.353 23 S HA -0.196 4.275 4.470 0.001 0.000 0.222 23 S C 2.229 176.836 174.600 0.012 0.000 1.035 23 S CA 1.250 59.454 58.200 0.007 0.000 1.025 23 S CB -0.464 62.737 63.200 0.002 0.000 0.902 23 S HN 0.587 nan 8.310 nan 0.000 0.440 24 Q N 0.166 119.958 119.800 -0.012 0.000 2.135 24 Q HA -0.087 4.253 4.340 0.001 0.000 0.204 24 Q C 2.214 178.227 176.000 0.022 0.000 0.981 24 Q CA 0.993 56.794 55.803 -0.004 0.000 0.856 24 Q CB -0.340 28.358 28.738 -0.067 0.000 0.902 24 Q HN 0.323 nan 8.270 nan 0.000 0.425 25 L N 0.815 122.018 121.223 -0.034 0.000 2.056 25 L HA -0.192 4.149 4.340 0.001 0.000 0.207 25 L C 2.078 179.012 176.870 0.107 0.000 1.078 25 L CA 1.743 56.584 54.840 0.002 0.000 0.749 25 L CB -0.354 41.665 42.059 -0.068 0.000 0.901 25 L HN 0.138 nan 8.230 nan 0.000 0.433 26 Q N 0.023 119.872 119.800 0.082 0.000 2.167 26 Q HA -0.102 4.238 4.340 0.001 0.000 0.202 26 Q C 1.576 177.632 176.000 0.093 0.000 0.970 26 Q CA 0.974 56.831 55.803 0.090 0.000 0.855 26 Q CB -0.423 28.354 28.738 0.064 0.000 0.911 26 Q HN 0.509 nan 8.270 nan 0.000 0.438 27 R N 2.272 122.827 120.500 0.092 0.000 4.160 27 R HA -0.010 4.330 4.340 0.001 0.000 0.216 27 R C -0.593 175.775 176.300 0.113 0.000 2.009 27 R CA -0.058 56.095 56.100 0.089 0.000 1.664 27 R CB -0.357 29.990 30.300 0.079 0.000 1.216 27 R HN 0.106 nan 8.270 nan 0.000 0.648 28 D N 0.304 120.779 120.400 0.125 0.000 2.686 28 D HA -0.275 4.365 4.640 0.001 0.000 0.235 28 D C -0.463 175.930 176.300 0.155 0.000 1.160 28 D CA 1.018 55.094 54.000 0.127 0.000 0.645 28 D CB -1.341 39.501 40.800 0.070 0.000 1.039 28 D HN 0.460 nan 8.370 nan 0.000 0.423 29 Y N 1.032 121.390 120.300 0.097 0.000 2.610 29 Y HA 0.155 4.706 4.550 0.001 0.000 0.332 29 Y C 0.711 176.714 175.900 0.171 0.000 1.201 29 Y CA 0.175 58.337 58.100 0.103 0.000 1.465 29 Y CB 0.627 39.124 38.460 0.061 0.000 1.283 29 Y HN 0.168 nan 8.280 nan 0.000 0.563 30 R N 4.279 124.380 120.500 -0.664 0.000 2.584 30 R HA 0.593 4.933 4.340 0.001 0.000 0.276 30 R C -1.693 174.248 176.300 -0.600 0.000 1.046 30 R CA -0.120 55.698 56.100 -0.470 0.000 0.906 30 R CB 1.419 31.597 30.300 -0.203 0.000 1.215 30 R HN 0.923 nan 8.270 nan 0.000 0.449 31 S N 1.400 116.879 115.700 -0.369 0.000 2.672 31 S HA 0.242 4.712 4.470 0.001 0.000 0.271 31 S C -0.292 174.211 174.600 -0.162 0.000 1.171 31 S CA -0.799 57.258 58.200 -0.238 0.000 0.817 31 S CB 1.310 64.441 63.200 -0.115 0.000 1.150 31 S HN 0.548 nan 8.310 nan 0.000 0.478 32 D N 0.159 120.385 120.400 -0.290 0.000 2.218 32 D HA -0.003 4.638 4.640 0.001 0.000 0.204 32 D C 1.133 177.440 176.300 0.010 0.000 0.976 32 D CA 1.592 55.445 54.000 -0.244 0.000 0.853 32 D CB -0.389 40.199 40.800 -0.354 0.000 0.939 32 D HN 0.613 nan 8.370 nan 0.000 0.481 33 Y N -1.326 119.185 120.300 0.351 0.000 2.519 33 Y HA 0.205 4.755 4.550 0.001 0.000 0.287 33 Y C 0.437 176.577 175.900 0.401 0.000 1.128 33 Y CA -0.166 58.173 58.100 0.399 0.000 1.282 33 Y CB 0.024 38.677 38.460 0.322 0.000 1.027 33 Y HN -0.168 nan 8.280 nan 0.000 0.551 34 F N 0.883 120.956 119.950 0.205 0.000 2.722 34 F HA 0.480 5.008 4.527 0.001 0.000 0.336 34 F C -1.753 173.997 175.800 -0.083 0.000 1.216 34 F CA -0.901 57.110 58.000 0.018 0.000 1.065 34 F CB 1.059 40.151 39.000 0.154 0.000 1.325 34 F HN -0.196 nan 8.300 nan 0.000 0.524 35 Q N 5.305 124.746 119.800 -0.598 0.000 2.331 35 Q HA 0.482 4.823 4.340 0.001 0.000 0.272 35 Q C -1.115 174.559 176.000 -0.543 0.000 1.062 35 Q CA -1.144 54.398 55.803 -0.435 0.000 0.806 35 Q CB 2.930 31.524 28.738 -0.240 0.000 1.312 35 Q HN 0.604 nan 8.270 nan 0.000 0.431 36 R N 1.428 121.715 120.500 -0.355 0.000 2.248 36 R HA 0.301 4.641 4.340 0.001 0.000 0.328 36 R C 0.131 176.325 176.300 -0.176 0.000 1.067 36 R CA 0.179 56.125 56.100 -0.257 0.000 0.924 36 R CB 0.576 30.806 30.300 -0.117 0.000 1.013 36 R HN 0.707 nan 8.270 nan 0.000 0.454 37 T N -1.388 113.068 114.554 -0.163 0.000 2.841 37 T HA 0.468 4.818 4.350 0.001 0.000 0.276 37 T C 1.113 175.764 174.700 -0.080 0.000 1.003 37 T CA -0.463 61.569 62.100 -0.113 0.000 0.995 37 T CB 1.588 70.388 68.868 -0.113 0.000 1.260 37 T HN 0.401 nan 8.240 nan 0.000 0.581 38 A N -0.267 122.515 122.820 -0.064 0.000 2.066 38 A HA 0.098 4.419 4.320 0.001 0.000 0.218 38 A C 1.541 179.098 177.584 -0.045 0.000 1.157 38 A CA 1.092 53.100 52.037 -0.048 0.000 0.670 38 A CB -0.798 18.177 19.000 -0.041 0.000 0.804 38 A HN 0.777 nan 8.150 nan 0.000 0.453 39 D N -1.490 118.879 120.400 -0.052 0.000 2.349 39 D HA 0.387 5.028 4.640 0.001 0.000 0.214 39 D C 1.124 177.397 176.300 -0.045 0.000 1.063 39 D CA 1.282 55.254 54.000 -0.046 0.000 0.847 39 D CB 0.741 41.513 40.800 -0.045 0.000 0.933 39 D HN 0.529 nan 8.370 nan 0.000 0.513 40 G N 0.827 109.591 108.800 -0.060 0.000 2.250 40 G HA2 -0.093 3.867 3.960 0.001 0.000 0.189 40 G HA3 -0.093 3.867 3.960 0.001 0.000 0.189 40 G C -1.033 173.786 174.900 -0.135 0.000 1.298 40 G CA -0.366 44.699 45.100 -0.058 0.000 1.246 40 G HN 0.186 nan 8.290 nan 0.000 0.513 41 I N -0.906 119.569 120.570 -0.157 0.000 2.339 41 I HA 0.790 4.960 4.170 0.001 0.000 0.290 41 I C 0.083 175.948 176.117 -0.421 0.000 0.994 41 I CA -0.869 60.164 61.300 -0.445 0.000 1.191 41 I CB 1.748 39.390 38.000 -0.596 0.000 1.343 41 I HN 0.603 nan 8.210 nan 0.000 0.458 42 R N 5.854 126.058 120.500 -0.494 0.000 2.207 42 R HA 0.521 4.861 4.340 0.001 0.000 0.334 42 R C -1.659 174.465 176.300 -0.293 0.000 1.013 42 R CA -0.385 55.567 56.100 -0.246 0.000 0.858 42 R CB 0.752 30.961 30.300 -0.151 0.000 1.094 42 R HN 0.599 nan 8.270 nan 0.000 0.457 43 F N 4.182 124.213 119.950 0.135 0.000 2.458 43 F HA 0.469 4.996 4.527 0.001 0.000 0.330 43 F C -0.231 175.781 175.800 0.353 0.000 1.082 43 F CA -0.308 57.839 58.000 0.246 0.000 0.995 43 F CB 1.394 40.540 39.000 0.243 0.000 1.170 43 F HN 0.461 nan 8.300 nan 0.000 0.478 44 W N 4.538 126.069 121.300 0.384 0.000 3.211 44 W HA 0.663 5.324 4.660 0.001 0.000 0.335 44 W C -2.599 174.141 176.519 0.368 0.000 1.113 44 W CA -0.987 56.537 57.345 0.298 0.000 1.235 44 W CB 1.710 31.289 29.460 0.198 0.000 1.365 44 W HN 0.234 nan 8.180 nan 0.000 0.476 45 V N 7.282 126.778 119.914 -0.697 0.000 2.419 45 V HA 0.287 4.408 4.120 0.001 0.000 0.287 45 V C -1.923 173.526 176.094 -1.074 0.000 1.017 45 V CA -1.729 60.159 62.300 -0.686 0.000 0.844 45 V CB 1.705 33.402 31.823 -0.210 0.000 1.011 45 V HN 0.315 nan 8.190 nan 0.000 0.429 46 P HA 0.087 nan 4.420 nan 0.000 0.271 46 P C 0.959 178.149 177.300 -0.182 0.000 1.216 46 P CA 0.292 63.104 63.100 -0.479 0.000 0.771 46 P CB 2.120 33.835 31.700 0.024 0.000 0.864 47 V N 3.098 122.974 119.914 -0.064 0.000 2.688 47 V HA -0.180 3.940 4.120 0.001 0.000 0.256 47 V C 1.687 177.826 176.094 0.076 0.000 1.084 47 V CA 2.253 64.570 62.300 0.029 0.000 1.103 47 V CB -1.069 30.795 31.823 0.067 0.000 0.688 47 V HN 0.698 nan 8.190 nan 0.000 0.480 48 N N -0.064 118.675 118.700 0.065 0.000 2.279 48 N HA 0.152 4.893 4.740 0.001 0.000 0.226 48 N C 0.505 176.026 175.510 0.018 0.000 1.126 48 N CA 0.451 53.539 53.050 0.064 0.000 0.846 48 N CB 0.237 38.764 38.487 0.066 0.000 1.050 48 N HN 0.393 nan 8.380 nan 0.000 0.502 49 G N 0.580 109.382 108.800 0.002 0.000 2.651 49 G HA2 0.281 4.241 3.960 0.001 0.000 0.260 49 G HA3 0.281 4.241 3.960 0.001 0.000 0.260 49 G C 0.072 174.869 174.900 -0.171 0.000 1.216 49 G CA -0.261 44.802 45.100 -0.062 0.000 0.913 49 G HN 0.395 nan 8.290 nan 0.000 0.535 50 S N -0.649 114.922 115.700 -0.215 0.000 2.600 50 S HA 0.367 4.837 4.470 0.001 0.000 0.265 50 S C -0.241 174.215 174.600 -0.241 0.000 1.325 50 S CA -0.532 57.463 58.200 -0.342 0.000 1.002 50 S CB 0.715 63.796 63.200 -0.197 0.000 0.921 50 S HN 0.648 nan 8.310 nan 0.000 0.554 51 H N 0.178 119.234 119.070 -0.025 0.000 2.670 51 H HA 0.507 5.064 4.556 0.001 0.000 0.361 51 H C 0.408 175.727 175.328 -0.015 0.000 1.169 51 H CA -0.547 55.499 56.048 -0.004 0.000 1.198 51 H CB 0.667 30.424 29.762 -0.009 0.000 1.700 51 H HN 0.870 nan 8.280 nan 0.000 0.542 52 T N -1.425 113.207 114.554 0.129 0.000 2.766 52 T HA 0.148 4.499 4.350 0.001 0.000 0.295 52 T C 1.400 176.136 174.700 0.060 0.000 1.024 52 T CA -0.748 61.381 62.100 0.048 0.000 1.018 52 T CB 1.130 70.002 68.868 0.006 0.000 1.002 52 T HN 0.528 nan 8.240 nan 0.000 0.532 53 R N 0.817 121.334 120.500 0.029 0.000 2.127 53 R HA -0.071 4.269 4.340 0.001 0.000 0.238 53 R C 1.380 177.701 176.300 0.035 0.000 1.134 53 R CA 1.417 57.533 56.100 0.027 0.000 0.975 53 R CB -0.287 30.020 30.300 0.011 0.000 0.865 53 R HN 0.601 nan 8.270 nan 0.000 0.447 54 N N -0.094 118.630 118.700 0.041 0.000 2.214 54 N HA 0.044 4.785 4.740 0.001 0.000 0.214 54 N C -0.461 175.094 175.510 0.076 0.000 1.132 54 N CA 0.123 53.203 53.050 0.051 0.000 0.856 54 N CB 1.233 39.750 38.487 0.051 0.000 1.020 54 N HN -0.033 nan 8.380 nan 0.000 0.509 55 S N -0.010 115.740 115.700 0.083 0.000 2.599 55 S HA 0.337 4.807 4.470 0.001 0.000 0.294 55 S C 0.232 174.803 174.600 -0.049 0.000 1.094 55 S CA -0.435 57.837 58.200 0.119 0.000 0.931 55 S CB 1.629 64.974 63.200 0.242 0.000 1.093 55 S HN -0.057 nan 8.310 nan 0.000 0.488 56 E N 1.439 121.468 120.200 -0.284 0.000 2.481 56 E HA 0.225 4.576 4.350 0.001 0.000 0.198 56 E C -0.927 174.721 176.600 -1.587 0.000 1.027 56 E CA 0.316 56.178 56.400 -0.896 0.000 0.900 56 E CB 0.182 29.326 29.700 -0.926 0.000 0.993 56 E HN 0.529 nan 8.360 nan 0.000 0.482 57 F N 1.681 121.377 119.950 -0.423 0.000 2.546 57 F HA 0.421 4.948 4.527 0.001 0.000 0.320 57 F C -2.109 173.799 175.800 0.180 0.000 1.076 57 F CA -2.942 54.929 58.000 -0.215 0.000 0.928 57 F CB 1.496 40.421 39.000 -0.126 0.000 1.189 57 F HN -0.266 nan 8.300 nan 0.000 0.465 58 P HA 0.395 nan 4.420 nan 0.000 0.276 58 P C -1.222 176.242 177.300 0.275 0.000 1.252 58 P CA -0.446 62.854 63.100 0.335 0.000 0.802 58 P CB 1.831 33.645 31.700 0.191 0.000 1.035 59 R N -1.048 119.534 120.500 0.136 0.000 2.692 59 R HA 0.629 4.969 4.340 0.001 0.000 0.269 59 R C -1.745 174.568 176.300 0.022 0.000 1.030 59 R CA -0.871 55.296 56.100 0.112 0.000 0.882 59 R CB 0.673 31.019 30.300 0.078 0.000 1.250 59 R HN 0.302 nan 8.270 nan 0.000 0.465 60 S N 0.545 116.287 115.700 0.070 0.000 2.524 60 S HA 0.260 4.730 4.470 0.001 0.000 0.227 60 S C -1.434 173.242 174.600 0.125 0.000 1.304 60 S CA -0.491 57.816 58.200 0.178 0.000 1.185 60 S CB 0.513 63.938 63.200 0.375 0.000 1.104 60 S HN 0.588 nan 8.310 nan 0.000 0.475 61 E N 4.234 124.447 120.200 0.022 0.000 2.308 61 E HA 0.466 4.816 4.350 0.001 0.000 0.275 61 E C -1.217 175.338 176.600 -0.074 0.000 0.890 61 E CA -0.752 55.583 56.400 -0.107 0.000 0.754 61 E CB 1.230 30.856 29.700 -0.123 0.000 1.207 61 E HN 0.547 nan 8.360 nan 0.000 0.426 62 L N 3.196 124.324 121.223 -0.159 0.000 2.371 62 L HA 0.497 4.838 4.340 0.001 0.000 0.272 62 L C 0.093 177.026 176.870 0.104 0.000 1.124 62 L CA -0.538 54.219 54.840 -0.138 0.000 0.816 62 L CB 0.642 42.322 42.059 -0.632 0.000 1.129 62 L HN 0.471 nan 8.230 nan 0.000 0.448 63 R N 1.621 122.331 120.500 0.349 0.000 2.561 63 R HA 0.313 4.654 4.340 0.001 0.000 0.297 63 R C -0.714 175.956 176.300 0.617 0.000 0.969 63 R CA -0.688 55.690 56.100 0.463 0.000 0.879 63 R CB 1.087 31.503 30.300 0.195 0.000 1.178 63 R HN 0.576 nan 8.270 nan 0.000 0.445 64 E N 2.206 122.778 120.200 0.620 0.000 2.415 64 E HA 0.144 4.495 4.350 0.001 0.000 0.263 64 E C -0.770 175.958 176.600 0.214 0.000 0.995 64 E CA 0.617 57.196 56.400 0.298 0.000 0.915 64 E CB 0.536 30.475 29.700 0.398 0.000 0.951 64 E HN 0.813 nan 8.360 nan 0.000 0.449 65 T N 1.032 115.662 114.554 0.127 0.000 2.816 65 T HA 0.446 4.797 4.350 0.001 0.000 0.299 65 T C -0.167 174.541 174.700 0.013 0.000 1.230 65 T CA -0.966 61.197 62.100 0.104 0.000 1.007 65 T CB 0.565 69.470 68.868 0.062 0.000 1.289 65 T HN 0.330 nan 8.240 nan 0.000 0.508 66 L N 1.828 123.031 121.223 -0.033 0.000 2.456 66 L HA 0.320 4.660 4.340 0.001 0.000 0.257 66 L C 2.189 179.009 176.870 -0.083 0.000 1.162 66 L CA -0.429 54.325 54.840 -0.143 0.000 0.808 66 L CB 1.083 43.062 42.059 -0.132 0.000 1.136 66 L HN 1.080 nan 8.230 nan 0.000 0.466 67 S N -1.241 114.404 115.700 -0.092 0.000 2.465 67 S HA -0.169 4.302 4.470 0.001 0.000 0.241 67 S C 1.610 176.192 174.600 -0.030 0.000 1.000 67 S CA 1.061 59.231 58.200 -0.050 0.000 0.964 67 S CB -0.489 62.683 63.200 -0.048 0.000 0.763 67 S HN 0.796 nan 8.310 nan 0.000 0.512 68 S N 0.211 115.889 115.700 -0.037 0.000 2.561 68 S HA 0.420 4.890 4.470 0.001 0.000 0.225 68 S C 1.701 176.292 174.600 -0.016 0.000 0.977 68 S CA 0.513 58.699 58.200 -0.024 0.000 0.926 68 S CB -0.625 62.558 63.200 -0.027 0.000 0.769 68 S HN 1.439 nan 8.310 nan 0.000 0.533 69 G N 1.235 110.028 108.800 -0.012 0.000 2.195 69 G HA2 -0.304 3.657 3.960 0.001 0.000 0.246 69 G HA3 -0.304 3.657 3.960 0.001 0.000 0.246 69 G C 0.161 175.057 174.900 -0.006 0.000 0.984 69 G CA 0.023 45.120 45.100 -0.005 0.000 0.633 69 G HN 0.734 nan 8.290 nan 0.000 0.525 70 R N 2.257 122.752 120.500 -0.008 0.000 2.491 70 R HA 0.438 4.779 4.340 0.001 0.000 0.283 70 R C -1.878 174.429 176.300 0.013 0.000 1.072 70 R CA -1.223 54.874 56.100 -0.005 0.000 1.048 70 R CB 0.515 30.814 30.300 -0.003 0.000 0.983 70 R HN 0.153 nan 8.270 nan 0.000 0.450 71 P HA -0.133 nan 4.420 nan 0.000 0.264 71 P C -1.527 175.815 177.300 0.069 0.000 1.193 71 P CA 0.383 63.468 63.100 -0.024 0.000 0.763 71 P CB 0.336 31.961 31.700 -0.124 0.000 0.810 72 Y N 4.253 124.522 120.300 -0.051 0.000 2.369 72 Y HA 0.359 4.909 4.550 0.001 0.000 0.337 72 Y C -0.534 175.395 175.900 0.048 0.000 0.961 72 Y CA -1.186 56.929 58.100 0.024 0.000 1.186 72 Y CB 0.469 38.981 38.460 0.086 0.000 1.139 72 Y HN 0.309 nan 8.280 nan 0.000 0.494 73 N N 7.208 125.780 118.700 -0.214 0.000 2.407 73 N HA 0.369 5.110 4.740 0.001 0.000 0.277 73 N C -1.405 173.832 175.510 -0.454 0.000 0.995 73 N CA -0.762 52.070 53.050 -0.364 0.000 0.903 73 N CB 1.192 39.564 38.487 -0.191 0.000 1.218 73 N HN 0.561 nan 8.380 nan 0.000 0.487 74 W N 1.037 122.018 121.300 -0.532 0.000 2.719 74 W HA 0.592 5.252 4.660 0.001 0.000 0.352 74 W C -0.663 175.715 176.519 -0.234 0.000 1.085 74 W CA -0.920 56.145 57.345 -0.465 0.000 1.187 74 W CB 0.629 29.663 29.460 -0.711 0.000 1.417 74 W HN 0.119 nan 8.180 nan 0.000 0.557 75 R N 1.787 122.350 120.500 0.105 0.000 2.407 75 R HA 0.157 4.497 4.340 0.001 0.000 0.303 75 R C 1.240 177.672 176.300 0.220 0.000 0.981 75 R CA -0.629 55.487 56.100 0.027 0.000 0.905 75 R CB 1.541 31.797 30.300 -0.073 0.000 1.099 75 R HN 0.700 nan 8.270 nan 0.000 0.459 76 Y N 0.897 121.360 120.300 0.271 0.000 2.315 76 Y HA -0.154 4.396 4.550 0.001 0.000 0.288 76 Y C 1.784 177.765 175.900 0.136 0.000 1.154 76 Y CA 1.177 59.447 58.100 0.283 0.000 1.229 76 Y CB -0.269 38.308 38.460 0.196 0.000 0.980 76 Y HN 0.617 nan 8.280 nan 0.000 0.540 77 A N 1.426 124.188 122.820 -0.096 0.000 2.070 77 A HA -0.136 4.185 4.320 0.001 0.000 0.220 77 A C 2.050 179.672 177.584 0.063 0.000 1.159 77 A CA 1.170 53.212 52.037 0.008 0.000 0.656 77 A CB -0.443 18.466 19.000 -0.151 0.000 0.800 77 A HN 0.418 nan 8.150 nan 0.000 0.453 78 R N -0.569 119.967 120.500 0.060 0.000 2.235 78 R HA 0.303 4.643 4.340 0.001 0.000 0.213 78 R C 0.675 177.014 176.300 0.065 0.000 1.059 78 R CA 0.976 57.109 56.100 0.056 0.000 0.997 78 R CB -1.219 29.113 30.300 0.052 0.000 0.884 78 R HN 0.643 nan 8.270 nan 0.000 0.462 79 A N -0.013 122.857 122.820 0.083 0.000 2.415 79 A HA 0.285 4.606 4.320 0.001 0.000 0.294 79 A C -1.801 175.827 177.584 0.073 0.000 1.019 79 A CA -0.865 51.220 52.037 0.079 0.000 0.603 79 A CB 0.476 19.523 19.000 0.078 0.000 1.382 79 A HN 0.005 nan 8.150 nan 0.000 0.483 80 D N 2.366 122.812 120.400 0.076 0.000 2.316 80 D HA 0.348 4.988 4.640 0.001 0.000 0.245 80 D C -0.713 175.569 176.300 -0.031 0.000 1.171 80 D CA 0.216 54.242 54.000 0.043 0.000 0.856 80 D CB 0.461 41.369 40.800 0.180 0.000 1.090 80 D HN 0.411 nan 8.370 nan 0.000 0.476 81 N N 2.920 121.473 118.700 -0.246 0.000 2.419 81 N HA 0.348 5.089 4.740 0.001 0.000 0.277 81 N C -0.659 174.645 175.510 -0.344 0.000 1.006 81 N CA -0.409 52.444 53.050 -0.328 0.000 0.923 81 N CB 1.485 39.568 38.487 -0.673 0.000 1.140 81 N HN 0.293 nan 8.380 nan 0.000 0.488 82 W N 1.608 122.901 121.300 -0.012 0.000 3.022 82 W HA 0.499 5.160 4.660 0.001 0.000 0.335 82 W C -0.615 175.666 176.519 -0.398 0.000 1.133 82 W CA -0.692 56.621 57.345 -0.054 0.000 1.219 82 W CB 1.865 31.279 29.460 -0.077 0.000 1.409 82 W HN 0.075 nan 8.180 nan 0.000 0.507 83 L N 3.067 124.135 121.223 -0.257 0.000 2.356 83 L HA 0.575 4.915 4.340 0.001 0.000 0.277 83 L C -0.891 175.969 176.870 -0.017 0.000 0.996 83 L CA -0.551 54.001 54.840 -0.480 0.000 0.822 83 L CB 1.635 43.151 42.059 -0.904 0.000 1.256 83 L HN 0.568 nan 8.230 nan 0.000 0.413 84 E N 3.961 124.143 120.200 -0.031 0.000 2.256 84 E HA 0.759 5.109 4.350 0.001 0.000 0.268 84 E C -1.306 175.201 176.600 -0.155 0.000 0.877 84 E CA -0.669 55.696 56.400 -0.058 0.000 0.757 84 E CB 2.581 32.242 29.700 -0.064 0.000 1.183 84 E HN 0.676 nan 8.360 nan 0.000 0.418 85 A N 1.924 124.524 122.820 -0.367 0.000 2.587 85 A HA 0.802 5.123 4.320 0.001 0.000 0.293 85 A C -0.984 176.330 177.584 -0.450 0.000 1.087 85 A CA -0.670 51.111 52.037 -0.427 0.000 0.692 85 A CB 2.172 20.779 19.000 -0.655 0.000 1.291 85 A HN 0.417 nan 8.150 nan 0.000 0.407 86 T N 1.649 115.995 114.554 -0.347 0.000 2.879 86 T HA 0.659 5.009 4.350 0.001 0.000 0.290 86 T C -0.552 173.835 174.700 -0.521 0.000 0.993 86 T CA -0.200 61.675 62.100 -0.374 0.000 0.975 86 T CB 0.713 69.457 68.868 -0.207 0.000 0.981 86 T HN 1.286 nan 8.240 nan 0.000 0.439 87 L N 0.755 121.503 121.223 -0.791 0.000 2.630 87 L HA 0.906 5.246 4.340 0.001 0.000 0.258 87 L C -1.498 174.905 176.870 -0.778 0.000 1.072 87 L CA -1.565 52.745 54.840 -0.884 0.000 0.885 87 L CB 2.259 43.429 42.059 -1.482 0.000 1.502 87 L HN 0.674 nan 8.230 nan 0.000 0.406 88 R N 0.775 120.986 120.500 -0.482 0.000 2.604 88 R HA 0.669 5.010 4.340 0.001 0.000 0.281 88 R C -1.661 174.550 176.300 -0.148 0.000 1.020 88 R CA -0.860 55.117 56.100 -0.206 0.000 0.899 88 R CB 2.025 32.267 30.300 -0.097 0.000 1.205 88 R HN 0.523 nan 8.270 nan 0.000 0.450 89 I N 2.878 123.398 120.570 -0.082 0.000 2.342 89 I HA 0.152 4.322 4.170 0.001 0.000 0.291 89 I C 0.826 176.924 176.117 -0.032 0.000 1.010 89 I CA -0.227 60.982 61.300 -0.153 0.000 1.308 89 I CB 1.381 39.070 38.000 -0.519 0.000 1.400 89 I HN 0.888 nan 8.210 nan 0.000 0.488 90 E N 4.028 124.244 120.200 0.026 0.000 2.340 90 E HA 0.399 4.749 4.350 0.001 0.000 0.198 90 E C 0.167 176.823 176.600 0.094 0.000 0.961 90 E CA 0.124 56.560 56.400 0.059 0.000 0.905 90 E CB 0.870 30.609 29.700 0.065 0.000 0.884 90 E HN 0.726 nan 8.360 nan 0.000 0.491 91 A N 0.801 123.700 122.820 0.131 0.000 2.604 91 A HA 0.566 4.887 4.320 0.001 0.000 0.295 91 A C -1.076 176.618 177.584 0.183 0.000 1.067 91 A CA -0.756 51.383 52.037 0.170 0.000 0.683 91 A CB 1.430 20.567 19.000 0.229 0.000 1.281 91 A HN 0.062 nan 8.150 nan 0.000 0.407 92 V N -1.552 118.467 119.914 0.176 0.000 3.078 92 V HA 0.924 5.044 4.120 0.001 0.000 0.311 92 V C -3.105 173.075 176.094 0.142 0.000 1.138 92 V CA -2.336 60.063 62.300 0.164 0.000 1.007 92 V CB 1.405 33.339 31.823 0.185 0.000 1.045 92 V HN 0.688 nan 8.190 nan 0.000 0.432 93 P HA 0.436 nan 4.420 nan 0.000 0.279 93 P C 0.885 178.233 177.300 0.079 0.000 1.282 93 P CA -0.245 62.911 63.100 0.094 0.000 0.788 93 P CB 0.709 32.451 31.700 0.069 0.000 1.139 94 S N -0.749 114.994 115.700 0.071 0.000 2.374 94 S HA -0.147 4.323 4.470 0.001 0.000 0.227 94 S C 1.739 176.363 174.600 0.040 0.000 1.037 94 S CA 1.969 60.203 58.200 0.056 0.000 1.024 94 S CB -1.234 61.998 63.200 0.053 0.000 0.861 94 S HN 0.557 nan 8.310 nan 0.000 0.456 95 T N 1.203 115.778 114.554 0.034 0.000 3.007 95 T HA 0.019 4.370 4.350 0.001 0.000 0.270 95 T C 0.596 175.299 174.700 0.005 0.000 1.107 95 T CA 0.405 62.512 62.100 0.012 0.000 1.118 95 T CB -0.207 68.661 68.868 -0.001 0.000 0.889 95 T HN 0.429 nan 8.240 nan 0.000 0.506 96 R N 0.535 121.052 120.500 0.029 0.000 3.770 96 R HA -0.183 4.158 4.340 0.001 0.000 0.305 96 R C -0.135 176.184 176.300 0.031 0.000 1.184 96 R CA 0.692 56.817 56.100 0.041 0.000 0.823 96 R CB -1.953 28.359 30.300 0.019 0.000 1.285 96 R HN 0.566 nan 8.270 nan 0.000 0.499 97 R N 0.223 120.733 120.500 0.017 0.000 2.698 97 R HA 0.790 5.131 4.340 0.001 0.000 0.275 97 R C -0.438 175.861 176.300 -0.003 0.000 1.001 97 R CA -1.178 54.923 56.100 0.003 0.000 0.896 97 R CB 1.729 31.991 30.300 -0.064 0.000 1.218 97 R HN 0.152 nan 8.270 nan 0.000 0.462 98 M N 1.274 120.896 119.600 0.036 0.000 2.490 98 M HA 0.442 4.922 4.480 0.001 0.000 0.286 98 M C -1.359 174.959 176.300 0.031 0.000 1.185 98 M CA -1.258 54.042 55.300 0.001 0.000 0.912 98 M CB 1.869 34.501 32.600 0.052 0.000 1.744 98 M HN 0.351 nan 8.290 nan 0.000 0.494 99 I N 3.869 124.430 120.570 -0.014 0.000 2.416 99 I HA 0.177 4.347 4.170 0.001 0.000 0.288 99 I C 1.082 177.263 176.117 0.106 0.000 1.051 99 I CA -0.122 61.203 61.300 0.041 0.000 1.375 99 I CB 0.853 38.894 38.000 0.070 0.000 1.407 99 I HN 0.897 nan 8.210 nan 0.000 0.516 100 I N 2.427 123.065 120.570 0.114 0.000 4.139 100 I HA 0.558 4.728 4.170 0.001 0.000 0.335 100 I C 0.603 176.852 176.117 0.221 0.000 1.327 100 I CA -0.046 61.373 61.300 0.198 0.000 1.112 100 I CB 0.811 38.971 38.000 0.266 0.000 1.058 100 I HN 0.525 nan 8.210 nan 0.000 0.396 101 G N 1.105 109.946 108.800 0.068 0.000 2.579 101 G HA2 0.631 4.591 3.960 0.001 0.000 0.292 101 G HA3 0.631 4.591 3.960 0.001 0.000 0.292 101 G C -1.940 172.996 174.900 0.061 0.000 1.484 101 G CA -0.531 44.618 45.100 0.081 0.000 0.813 101 G HN 0.254 nan 8.290 nan 0.000 0.515 102 Q N -0.409 119.488 119.800 0.161 0.000 2.578 102 Q HA 0.508 4.848 4.340 0.001 0.000 0.284 102 Q C -1.433 174.695 176.000 0.213 0.000 0.960 102 Q CA -0.884 54.999 55.803 0.134 0.000 0.809 102 Q CB 2.901 31.712 28.738 0.123 0.000 1.462 102 Q HN 0.490 nan 8.270 nan 0.000 0.392 103 I N 1.463 122.072 120.570 0.065 0.000 2.411 103 I HA 0.343 4.514 4.170 0.001 0.000 0.284 103 I C -0.885 175.078 176.117 -0.257 0.000 1.012 103 I CA -0.414 60.855 61.300 -0.053 0.000 1.119 103 I CB 1.162 39.099 38.000 -0.105 0.000 1.261 103 I HN 0.595 nan 8.210 nan 0.000 0.448 104 H N 3.701 122.420 119.070 -0.584 0.000 2.567 104 H HA 0.466 5.023 4.556 0.001 0.000 0.345 104 H C -0.359 174.541 175.328 -0.713 0.000 1.169 104 H CA -0.154 55.479 56.048 -0.692 0.000 1.227 104 H CB 1.859 31.028 29.762 -0.989 0.000 1.607 104 H HN 0.490 nan 8.280 nan 0.000 0.534 105 S N 0.387 116.003 115.700 -0.139 0.000 2.565 105 S HA 0.059 4.529 4.470 0.001 0.000 0.290 105 S C 0.535 175.338 174.600 0.338 0.000 1.150 105 S CA -0.549 57.695 58.200 0.074 0.000 1.058 105 S CB 0.738 64.042 63.200 0.174 0.000 1.032 105 S HN 0.851 nan 8.310 nan 0.000 0.510 106 D N 2.438 122.997 120.400 0.265 0.000 2.348 106 D HA 0.101 4.741 4.640 0.001 0.000 0.211 106 D C 1.236 177.614 176.300 0.130 0.000 0.998 106 D CA 0.813 54.957 54.000 0.241 0.000 0.873 106 D CB -0.716 40.138 40.800 0.090 0.000 0.925 106 D HN 1.015 nan 8.370 nan 0.000 0.524 107 G N 0.878 109.736 108.800 0.098 0.000 2.198 107 G HA2 -0.366 3.595 3.960 0.001 0.000 0.260 107 G HA3 -0.366 3.595 3.960 0.001 0.000 0.260 107 G C 1.067 175.982 174.900 0.025 0.000 1.025 107 G CA 1.052 46.181 45.100 0.047 0.000 0.769 107 G HN 0.587 nan 8.290 nan 0.000 0.507 108 S N -0.876 114.837 115.700 0.022 0.000 2.402 108 S HA -0.002 4.469 4.470 0.001 0.000 0.229 108 S C 1.243 175.856 174.600 0.022 0.000 1.021 108 S CA 1.229 59.438 58.200 0.016 0.000 0.974 108 S CB 0.111 63.317 63.200 0.010 0.000 0.800 108 S HN 0.403 nan 8.310 nan 0.000 0.484 109 N N 1.621 120.342 118.700 0.036 0.000 2.553 109 N HA 0.311 5.051 4.740 0.001 0.000 0.298 109 N C -0.798 174.740 175.510 0.046 0.000 1.596 109 N CA 0.219 53.313 53.050 0.073 0.000 0.910 109 N CB 1.327 39.940 38.487 0.211 0.000 1.336 109 N HN 0.614 nan 8.380 nan 0.000 0.497 110 S N -3.186 112.509 115.700 -0.008 0.000 2.625 110 S HA 0.546 5.017 4.470 0.001 0.000 0.271 110 S C 0.966 175.547 174.600 -0.031 0.000 1.161 110 S CA -0.529 57.642 58.200 -0.048 0.000 0.820 110 S CB 1.146 64.271 63.200 -0.125 0.000 1.137 110 S HN -0.017 nan 8.310 nan 0.000 0.470 111 G N 0.074 108.850 108.800 -0.039 0.000 2.448 111 G HA2 0.234 4.195 3.960 0.001 0.000 0.218 111 G HA3 0.234 4.195 3.960 0.001 0.000 0.218 111 G C 0.418 175.312 174.900 -0.010 0.000 1.135 111 G CA 0.957 46.044 45.100 -0.022 0.000 0.784 111 G HN 0.982 nan 8.290 nan 0.000 0.543 112 Q N -1.690 118.100 119.800 -0.016 0.000 2.484 112 Q HA 0.742 5.083 4.340 0.001 0.000 0.285 112 Q C -1.346 174.673 176.000 0.031 0.000 1.097 112 Q CA -1.151 54.658 55.803 0.011 0.000 0.802 112 Q CB 2.186 30.929 28.738 0.009 0.000 1.444 112 Q HN 0.012 nan 8.270 nan 0.000 0.429 113 A N 0.784 123.655 122.820 0.084 0.000 2.322 113 A HA 0.779 5.099 4.320 0.001 0.000 0.327 113 A C -0.835 176.859 177.584 0.183 0.000 1.394 113 A CA -0.067 52.068 52.037 0.163 0.000 0.921 113 A CB 0.260 19.388 19.000 0.213 0.000 1.153 113 A HN 0.806 nan 8.150 nan 0.000 0.523 114 A N 3.847 126.673 122.820 0.011 0.000 2.479 114 A HA 0.990 5.310 4.320 0.001 0.000 0.296 114 A C -3.092 174.161 177.584 -0.553 0.000 1.121 114 A CA -1.929 49.986 52.037 -0.203 0.000 0.743 114 A CB 1.425 20.394 19.000 -0.053 0.000 1.323 114 A HN 0.522 nan 8.150 nan 0.000 0.415 115 P HA 0.181 nan 4.420 nan 0.000 0.275 115 P C 0.440 177.595 177.300 -0.241 0.000 1.227 115 P CA -0.192 62.570 63.100 -0.564 0.000 0.781 115 P CB 1.210 32.698 31.700 -0.352 0.000 0.906 116 L N 4.364 125.395 121.223 -0.319 0.000 2.131 116 L HA 0.114 4.455 4.340 0.001 0.000 0.206 116 L C 0.149 176.835 176.870 -0.307 0.000 1.087 116 L CA 1.741 56.290 54.840 -0.485 0.000 0.767 116 L CB 0.136 41.633 42.059 -0.937 0.000 0.917 116 L HN 0.161 nan 8.230 nan 0.000 0.441 117 V N -0.024 119.753 119.914 -0.229 0.000 2.891 117 V HA 0.419 4.539 4.120 0.001 0.000 0.304 117 V C -0.892 175.156 176.094 -0.076 0.000 1.171 117 V CA -0.982 61.238 62.300 -0.133 0.000 0.943 117 V CB 2.021 33.767 31.823 -0.128 0.000 1.037 117 V HN 0.081 nan 8.190 nan 0.000 0.427 118 K N 3.965 124.335 120.400 -0.049 0.000 2.397 118 K HA 0.687 5.008 4.320 0.001 0.000 0.253 118 K C -1.463 175.113 176.600 -0.040 0.000 0.932 118 K CA -0.653 55.620 56.287 -0.024 0.000 0.795 118 K CB 2.692 35.184 32.500 -0.012 0.000 1.159 118 K HN 0.482 nan 8.250 nan 0.000 0.424 119 L N 4.327 125.511 121.223 -0.064 0.000 2.264 119 L HA 0.436 4.776 4.340 0.001 0.000 0.289 119 L C -0.720 176.131 176.870 -0.032 0.000 1.044 119 L CA -0.804 53.980 54.840 -0.094 0.000 0.807 119 L CB 0.834 42.733 42.059 -0.266 0.000 1.192 119 L HN 0.430 nan 8.230 nan 0.000 0.425 120 L N 4.314 125.528 121.223 -0.015 0.000 2.333 120 L HA 0.421 4.761 4.340 0.001 0.000 0.280 120 L C -1.113 175.779 176.870 0.036 0.000 1.004 120 L CA -0.473 54.370 54.840 0.005 0.000 0.820 120 L CB 1.632 43.666 42.059 -0.041 0.000 1.247 120 L HN 0.415 nan 8.230 nan 0.000 0.416 121 Y N 4.657 124.937 120.300 -0.033 0.000 2.328 121 Y HA 0.447 4.998 4.550 0.001 0.000 0.337 121 Y C -0.540 175.332 175.900 -0.046 0.000 1.008 121 Y CA -0.160 57.914 58.100 -0.043 0.000 1.129 121 Y CB 1.106 39.580 38.460 0.023 0.000 1.185 121 Y HN 0.642 nan 8.280 nan 0.000 0.476 122 Q N 7.005 126.450 119.800 -0.592 0.000 2.310 122 Q HA 0.396 4.737 4.340 0.001 0.000 0.270 122 Q C -2.217 173.441 176.000 -0.571 0.000 1.025 122 Q CA -1.142 54.420 55.803 -0.402 0.000 0.772 122 Q CB 1.589 30.183 28.738 -0.240 0.000 1.253 122 Q HN 0.825 nan 8.270 nan 0.000 0.450 123 L N 4.829 125.862 121.223 -0.317 0.000 2.268 123 L HA 0.426 4.766 4.340 0.001 0.000 0.289 123 L C -0.972 175.832 176.870 -0.109 0.000 1.064 123 L CA 0.180 54.906 54.840 -0.190 0.000 0.824 123 L CB 0.544 42.633 42.059 0.050 0.000 1.202 123 L HN 0.601 nan 8.230 nan 0.000 0.433 124 R N 6.141 126.568 120.500 -0.123 0.000 2.215 124 R HA 0.462 4.802 4.340 0.001 0.000 0.337 124 R C -0.181 176.090 176.300 -0.048 0.000 1.010 124 R CA -0.735 55.318 56.100 -0.078 0.000 0.871 124 R CB 0.692 30.938 30.300 -0.090 0.000 1.134 124 R HN 0.642 nan 8.270 nan 0.000 0.477 125 L N 0.922 122.130 121.223 -0.024 0.000 5.671 125 L HA -0.376 3.964 4.340 0.001 0.000 0.053 125 L C 0.593 177.464 176.870 0.002 0.000 3.008 125 L CA 1.760 56.594 54.840 -0.009 0.000 1.404 125 L CB -1.129 40.922 42.059 -0.013 0.000 3.019 125 L HN 0.666 nan 8.230 nan 0.000 1.027 126 D N 0.321 120.721 120.400 0.000 0.000 2.398 126 D HA 0.112 4.752 4.640 0.001 0.000 0.210 126 D C 0.412 176.719 176.300 0.012 0.000 1.094 126 D CA 0.364 54.373 54.000 0.015 0.000 0.839 126 D CB 0.524 41.334 40.800 0.015 0.000 0.963 126 D HN 0.269 nan 8.370 nan 0.000 0.506 127 Q N 0.465 120.254 119.800 -0.018 0.000 2.331 127 Q HA 0.568 4.908 4.340 0.001 0.000 0.267 127 Q C 0.218 176.154 176.000 -0.107 0.000 1.006 127 Q CA -0.550 55.230 55.803 -0.038 0.000 0.818 127 Q CB 2.341 31.052 28.738 -0.046 0.000 1.276 127 Q HN 0.007 nan 8.270 nan 0.000 0.450 128 G N 1.896 110.619 108.800 -0.129 0.000 2.367 128 G HA2 0.652 4.613 3.960 0.001 0.000 0.314 128 G HA3 0.652 4.613 3.960 0.001 0.000 0.314 128 G C -0.411 174.231 174.900 -0.430 0.000 1.130 128 G CA -0.593 44.244 45.100 -0.439 0.000 0.864 128 G HN 0.562 nan 8.290 nan 0.000 0.486 129 R N -0.023 120.154 120.500 -0.539 0.000 2.803 129 R HA 0.749 5.089 4.340 0.001 0.000 0.276 129 R C -1.659 174.423 176.300 -0.363 0.000 0.978 129 R CA -0.854 55.040 56.100 -0.345 0.000 0.939 129 R CB 2.198 32.362 30.300 -0.226 0.000 1.179 129 R HN 0.253 nan 8.270 nan 0.000 0.472 130 V N 2.289 122.071 119.914 -0.219 0.000 2.409 130 V HA 0.319 4.439 4.120 0.001 0.000 0.291 130 V C -0.464 175.587 176.094 -0.071 0.000 1.020 130 V CA -0.667 61.557 62.300 -0.126 0.000 0.848 130 V CB 1.469 33.238 31.823 -0.090 0.000 0.990 130 V HN 0.729 nan 8.190 nan 0.000 0.430 131 Q N 2.532 122.300 119.800 -0.053 0.000 2.309 131 Q HA 0.783 5.124 4.340 0.001 0.000 0.264 131 Q C -0.466 175.535 176.000 0.001 0.000 1.008 131 Q CA -0.708 55.084 55.803 -0.018 0.000 0.853 131 Q CB 2.653 31.370 28.738 -0.035 0.000 1.314 131 Q HN 0.863 nan 8.270 nan 0.000 0.448 132 A N 3.454 126.302 122.820 0.047 0.000 2.249 132 A HA 0.517 4.837 4.320 0.001 0.000 0.314 132 A C -0.661 176.983 177.584 0.099 0.000 1.290 132 A CA -0.576 51.484 52.037 0.038 0.000 0.893 132 A CB 0.245 19.252 19.000 0.011 0.000 1.165 132 A HN 0.674 nan 8.150 nan 0.000 0.530 133 L N 4.042 125.289 121.223 0.040 0.000 2.262 133 L HA 0.433 4.773 4.340 0.001 0.000 0.288 133 L C -0.769 176.120 176.870 0.032 0.000 1.035 133 L CA -0.641 54.226 54.840 0.045 0.000 0.820 133 L CB 1.011 43.067 42.059 -0.005 0.000 1.204 133 L HN 0.392 nan 8.230 nan 0.000 0.424 134 V N 3.763 123.730 119.914 0.087 0.000 2.459 134 V HA 0.478 4.599 4.120 0.001 0.000 0.295 134 V C 0.031 176.162 176.094 0.062 0.000 1.029 134 V CA -0.781 61.538 62.300 0.032 0.000 0.874 134 V CB 1.924 33.757 31.823 0.017 0.000 0.985 134 V HN 0.810 nan 8.190 nan 0.000 0.438 135 R N 1.845 122.374 120.500 0.048 0.000 2.338 135 R HA 0.589 4.929 4.340 0.001 0.000 0.317 135 R C 0.514 176.947 176.300 0.222 0.000 0.968 135 R CA -0.588 55.589 56.100 0.129 0.000 0.849 135 R CB 1.730 32.122 30.300 0.154 0.000 1.128 135 R HN 0.603 nan 8.270 nan 0.000 0.448 136 E N 2.837 123.155 120.200 0.197 0.000 2.077 136 E HA -0.100 4.251 4.350 0.001 0.000 0.193 136 E C -0.269 176.569 176.600 0.397 0.000 0.989 136 E CA 1.472 58.014 56.400 0.236 0.000 0.800 136 E CB 0.385 30.165 29.700 0.133 0.000 0.746 136 E HN 0.596 nan 8.360 nan 0.000 0.452 137 R N -0.635 119.995 120.500 0.217 0.000 2.686 137 R HA 0.243 4.583 4.340 0.001 0.000 0.286 137 R C -1.980 174.140 176.300 -0.301 0.000 0.969 137 R CA -1.695 54.340 56.100 -0.107 0.000 0.898 137 R CB 1.613 31.831 30.300 -0.137 0.000 1.183 137 R HN -0.038 nan 8.270 nan 0.000 0.456 138 P HA -0.244 nan 4.420 nan 0.000 0.217 138 P C -0.073 177.028 177.300 -0.333 0.000 1.151 138 P CA 1.580 64.129 63.100 -0.918 0.000 0.849 138 P CB 0.314 31.308 31.700 -1.176 0.000 0.787 139 D N -0.848 119.400 120.400 -0.255 0.000 2.349 139 D HA 0.040 4.680 4.640 0.001 0.000 0.214 139 D C 0.092 176.348 176.300 -0.073 0.000 1.063 139 D CA 0.140 54.062 54.000 -0.130 0.000 0.847 139 D CB -0.162 40.572 40.800 -0.111 0.000 0.933 139 D HN 0.157 nan 8.370 nan 0.000 0.513 140 D N 0.084 120.449 120.400 -0.059 0.000 2.472 140 D HA 0.054 4.694 4.640 0.001 0.000 0.237 140 D C 1.603 177.900 176.300 -0.005 0.000 1.141 140 D CA 0.250 54.239 54.000 -0.017 0.000 0.875 140 D CB 1.228 42.038 40.800 0.017 0.000 1.192 140 D HN 0.075 nan 8.370 nan 0.000 0.450 141 G N 1.170 109.969 108.800 -0.003 0.000 2.623 141 G HA2 0.244 4.204 3.960 0.001 0.000 0.214 141 G HA3 0.244 4.204 3.960 0.001 0.000 0.214 141 G C 0.680 175.583 174.900 0.005 0.000 1.138 141 G CA 0.477 45.578 45.100 0.001 0.000 0.794 141 G HN 0.549 nan 8.290 nan 0.000 0.535 142 G N -1.220 107.585 108.800 0.008 0.000 2.949 142 G HA2 0.593 4.554 3.960 0.001 0.000 0.285 142 G HA3 0.593 4.554 3.960 0.001 0.000 0.285 142 G C -0.710 174.200 174.900 0.017 0.000 1.395 142 G CA 0.175 45.279 45.100 0.006 0.000 0.901 142 G HN 0.492 nan 8.290 nan 0.000 0.519 143 T N -2.393 112.166 114.554 0.009 0.000 2.864 143 T HA 0.759 5.110 4.350 0.001 0.000 0.289 143 T C -0.610 174.094 174.700 0.007 0.000 1.082 143 T CA -0.928 61.186 62.100 0.022 0.000 1.009 143 T CB 2.154 71.031 68.868 0.015 0.000 1.234 143 T HN 0.529 nan 8.240 nan 0.000 0.526 144 R N 0.062 120.581 120.500 0.033 0.000 2.494 144 R HA 0.732 5.073 4.340 0.001 0.000 0.305 144 R C -0.662 175.610 176.300 -0.047 0.000 0.959 144 R CA -0.839 55.235 56.100 -0.044 0.000 0.864 144 R CB 2.032 32.315 30.300 -0.030 0.000 1.159 144 R HN 0.894 nan 8.270 nan 0.000 0.446 145 A N 3.173 125.887 122.820 -0.177 0.000 2.290 145 A HA 0.561 4.881 4.320 0.001 0.000 0.310 145 A C -1.281 176.152 177.584 -0.252 0.000 1.202 145 A CA -0.352 51.620 52.037 -0.108 0.000 0.837 145 A CB 0.366 19.310 19.000 -0.092 0.000 1.139 145 A HN 0.649 nan 8.150 nan 0.000 0.509 146 Y N 0.525 120.800 120.300 -0.042 0.000 2.361 146 Y HA 0.403 4.954 4.550 0.001 0.000 0.337 146 Y C 0.491 176.365 175.900 -0.043 0.000 0.965 146 Y CA -0.526 57.552 58.100 -0.037 0.000 1.091 146 Y CB 2.227 40.670 38.460 -0.029 0.000 1.182 146 Y HN 0.566 nan 8.280 nan 0.000 0.450 147 T N 5.007 119.611 114.554 0.083 0.000 2.729 147 T HA 0.257 4.607 4.350 0.001 0.000 0.296 147 T C 1.194 175.918 174.700 0.039 0.000 0.928 147 T CA -0.232 61.882 62.100 0.024 0.000 1.045 147 T CB 0.324 69.180 68.868 -0.020 0.000 0.902 147 T HN 0.625 nan 8.240 nan 0.000 0.500 148 L N 2.352 123.589 121.223 0.024 0.000 2.354 148 L HA 0.400 4.740 4.340 0.001 0.000 0.212 148 L C 0.504 177.378 176.870 0.006 0.000 1.091 148 L CA 0.463 55.318 54.840 0.025 0.000 0.828 148 L CB 0.080 42.158 42.059 0.032 0.000 0.973 148 L HN 0.516 nan 8.230 nan 0.000 0.461 149 M N -1.229 118.355 119.600 -0.026 0.000 2.490 149 M HA 0.393 4.873 4.480 0.001 0.000 0.286 149 M C -2.145 174.100 176.300 -0.090 0.000 1.185 149 M CA -0.401 54.872 55.300 -0.045 0.000 0.912 149 M CB 2.120 34.697 32.600 -0.038 0.000 1.744 149 M HN -0.206 nan 8.290 nan 0.000 0.494 150 D N 1.083 121.434 120.400 -0.080 0.000 2.714 150 D HA 0.756 5.397 4.640 0.001 0.000 0.278 150 D C 0.173 176.425 176.300 -0.081 0.000 1.102 150 D CA 0.857 54.796 54.000 -0.101 0.000 1.108 150 D CB 2.278 43.030 40.800 -0.080 0.000 1.444 150 D HN 1.078 nan 8.370 nan 0.000 0.568 151 G N 0.574 109.328 108.800 -0.077 0.000 2.221 151 G HA2 -0.208 3.752 3.960 0.001 0.000 0.265 151 G HA3 -0.208 3.752 3.960 0.001 0.000 0.265 151 G C 0.128 175.012 174.900 -0.027 0.000 1.041 151 G CA 0.427 45.500 45.100 -0.044 0.000 0.807 151 G HN 0.383 nan 8.290 nan 0.000 0.502 152 I N 2.351 122.895 120.570 -0.042 0.000 2.347 152 I HA 0.282 4.452 4.170 0.001 0.000 0.283 152 I C -1.540 174.635 176.117 0.097 0.000 1.058 152 I CA -2.297 59.010 61.300 0.012 0.000 1.202 152 I CB 1.453 39.406 38.000 -0.079 0.000 1.386 152 I HN -0.023 nan 8.210 nan 0.000 0.475 153 P HA 0.187 nan 4.420 nan 0.000 0.276 153 P C -0.277 177.112 177.300 0.148 0.000 1.261 153 P CA -0.517 62.649 63.100 0.110 0.000 0.800 153 P CB 1.115 32.855 31.700 0.066 0.000 1.066 154 L N 0.156 121.461 121.223 0.137 0.000 2.490 154 L HA 0.156 4.497 4.340 0.001 0.000 0.274 154 L C 1.920 178.835 176.870 0.076 0.000 1.201 154 L CA 1.282 56.188 54.840 0.111 0.000 0.869 154 L CB -0.895 41.221 42.059 0.096 0.000 1.123 154 L HN 0.884 nan 8.230 nan 0.000 0.484 155 G N 2.174 111.009 108.800 0.058 0.000 2.284 155 G HA2 -0.325 3.635 3.960 0.001 0.000 0.247 155 G HA3 -0.325 3.635 3.960 0.001 0.000 0.247 155 G C 0.296 175.225 174.900 0.048 0.000 1.012 155 G CA 0.246 45.370 45.100 0.040 0.000 0.618 155 G HN 0.609 nan 8.290 nan 0.000 0.521 156 Q N 3.080 122.932 119.800 0.086 0.000 2.296 156 Q HA 0.512 4.852 4.340 0.001 0.000 0.263 156 Q C -1.928 174.167 176.000 0.158 0.000 1.026 156 Q CA -2.003 53.863 55.803 0.105 0.000 0.912 156 Q CB 0.929 29.736 28.738 0.114 0.000 1.198 156 Q HN 0.399 nan 8.270 nan 0.000 0.407 157 P HA 0.161 nan 4.420 nan 0.000 0.271 157 P C -1.133 176.257 177.300 0.151 0.000 1.218 157 P CA -0.039 63.072 63.100 0.019 0.000 0.780 157 P CB 0.298 31.967 31.700 -0.052 0.000 0.901 158 F N -1.165 118.754 119.950 -0.052 0.000 2.645 158 F HA 0.689 5.216 4.527 0.000 0.000 0.310 158 F C -0.677 175.100 175.800 -0.038 0.000 1.102 158 F CA -1.165 56.825 58.000 -0.016 0.000 0.952 158 F CB 1.148 40.168 39.000 0.032 0.000 1.326 158 F HN 0.351 nan 8.300 nan 0.000 0.456 159 S N 0.802 116.589 115.700 0.145 0.000 2.648 159 S HA 0.869 5.340 4.470 0.001 0.000 0.305 159 S C -1.307 173.431 174.600 0.230 0.000 1.094 159 S CA -0.593 57.613 58.200 0.009 0.000 0.983 159 S CB 1.861 65.057 63.200 -0.007 0.000 1.101 159 S HN 1.344 nan 8.310 nan 0.000 0.514 160 Y N -1.166 119.181 120.300 0.079 0.000 2.581 160 Y HA 0.799 5.349 4.550 0.001 0.000 0.337 160 Y C -1.185 174.780 175.900 0.108 0.000 1.108 160 Y CA -1.361 56.818 58.100 0.131 0.000 1.033 160 Y CB 1.407 39.980 38.460 0.189 0.000 1.318 160 Y HN 0.757 nan 8.280 nan 0.000 0.459 161 R N 3.572 124.355 120.500 0.471 0.000 2.604 161 R HA 0.689 5.029 4.340 0.001 0.000 0.281 161 R C -1.843 174.726 176.300 0.449 0.000 1.020 161 R CA -0.884 55.459 56.100 0.405 0.000 0.899 161 R CB 2.793 33.250 30.300 0.262 0.000 1.205 161 R HN 0.798 nan 8.270 nan 0.000 0.450 162 I N 1.032 121.863 120.570 0.435 0.000 2.533 162 I HA 0.696 4.867 4.170 0.001 0.000 0.290 162 I C 0.108 176.379 176.117 0.257 0.000 1.056 162 I CA -0.760 60.723 61.300 0.306 0.000 1.057 162 I CB 2.497 40.667 38.000 0.284 0.000 1.240 162 I HN 0.775 nan 8.210 nan 0.000 0.423 163 G N 3.979 112.739 108.800 -0.067 0.000 2.623 163 G HA2 0.672 4.632 3.960 0.001 0.000 0.290 163 G HA3 0.672 4.632 3.960 0.001 0.000 0.290 163 G C -1.999 172.582 174.900 -0.532 0.000 1.437 163 G CA -0.488 44.300 45.100 -0.519 0.000 0.798 163 G HN 0.321 nan 8.290 nan 0.000 0.488 164 V N 1.178 120.790 119.914 -0.503 0.000 2.524 164 V HA 0.546 4.666 4.120 0.001 0.000 0.297 164 V C 0.607 176.497 176.094 -0.340 0.000 1.035 164 V CA -0.570 61.514 62.300 -0.360 0.000 0.867 164 V CB 1.164 32.886 31.823 -0.168 0.000 1.004 164 V HN 1.261 nan 8.190 nan 0.000 0.426 165 S N 5.095 120.616 115.700 -0.298 0.000 2.596 165 S HA 0.178 4.649 4.470 0.001 0.000 0.260 165 S C 1.293 175.887 174.600 -0.011 0.000 1.336 165 S CA 0.018 58.139 58.200 -0.131 0.000 0.993 165 S CB 0.517 63.683 63.200 -0.058 0.000 0.923 165 S HN 0.883 nan 8.310 nan 0.000 0.567 166 R N 0.320 120.871 120.500 0.084 0.000 2.237 166 R HA -0.051 4.289 4.340 0.001 0.000 0.219 166 R C 1.533 177.988 176.300 0.259 0.000 1.080 166 R CA 1.417 57.635 56.100 0.196 0.000 0.995 166 R CB -0.899 29.482 30.300 0.135 0.000 0.875 166 R HN 0.731 nan 8.270 nan 0.000 0.462 167 S N -0.781 115.001 115.700 0.137 0.000 2.575 167 S HA 0.254 4.725 4.470 0.001 0.000 0.215 167 S C 1.267 175.902 174.600 0.058 0.000 0.966 167 S CA 0.026 58.307 58.200 0.135 0.000 0.911 167 S CB 0.633 63.875 63.200 0.070 0.000 0.780 167 S HN 0.618 nan 8.310 nan 0.000 0.514 168 G N 0.955 109.610 108.800 -0.242 0.000 2.144 168 G HA2 -0.180 3.781 3.960 0.001 0.000 0.218 168 G HA3 -0.180 3.781 3.960 0.001 0.000 0.218 168 G C -0.190 174.422 174.900 -0.479 0.000 0.988 168 G CA -0.005 44.605 45.100 -0.817 0.000 0.659 168 G HN 0.529 nan 8.290 nan 0.000 0.522 169 L N 1.622 122.670 121.223 -0.293 0.000 2.325 169 L HA 0.677 5.018 4.340 0.001 0.000 0.284 169 L C 0.374 177.090 176.870 -0.258 0.000 1.089 169 L CA -0.548 54.167 54.840 -0.208 0.000 0.836 169 L CB 0.615 42.610 42.059 -0.107 0.000 1.184 169 L HN 0.274 nan 8.230 nan 0.000 0.444 170 L N 5.386 126.454 121.223 -0.258 0.000 2.331 170 L HA 0.343 4.683 4.340 0.001 0.000 0.278 170 L C -0.116 176.644 176.870 -0.183 0.000 1.106 170 L CA 0.644 55.327 54.840 -0.262 0.000 0.824 170 L CB 1.407 43.295 42.059 -0.285 0.000 1.142 170 L HN 0.726 nan 8.230 nan 0.000 0.443 171 S N 4.458 120.058 115.700 -0.166 0.000 2.733 171 S HA 0.642 5.113 4.470 0.001 0.000 0.294 171 S C -1.454 173.170 174.600 0.040 0.000 1.149 171 S CA -0.541 57.638 58.200 -0.035 0.000 1.034 171 S CB 1.074 64.330 63.200 0.094 0.000 1.015 171 S HN 0.714 nan 8.310 nan 0.000 0.486 172 V N 5.145 125.075 119.914 0.027 0.000 2.604 172 V HA 0.974 5.094 4.120 0.001 0.000 0.305 172 V C -0.743 175.401 176.094 0.082 0.000 1.043 172 V CA 0.001 62.340 62.300 0.066 0.000 0.888 172 V CB 1.977 33.792 31.823 -0.013 0.000 0.995 172 V HN 1.115 nan 8.190 nan 0.000 0.429 173 S N 4.654 120.440 115.700 0.143 0.000 2.570 173 S HA 0.859 5.329 4.470 0.001 0.000 0.270 173 S C -1.499 173.211 174.600 0.182 0.000 1.149 173 S CA -0.753 57.526 58.200 0.132 0.000 0.837 173 S CB 1.859 65.134 63.200 0.125 0.000 1.124 173 S HN 0.930 nan 8.310 nan 0.000 0.465 174 V N 1.738 121.745 119.914 0.154 0.000 2.623 174 V HA 0.534 4.655 4.120 0.001 0.000 0.304 174 V C 0.282 176.466 176.094 0.150 0.000 1.054 174 V CA -0.788 61.636 62.300 0.207 0.000 0.882 174 V CB 0.965 32.888 31.823 0.166 0.000 1.002 174 V HN 1.150 nan 8.190 nan 0.000 0.424 175 N N 3.259 122.061 118.700 0.170 0.000 2.681 175 N HA -0.278 4.462 4.740 0.001 0.000 0.250 175 N C 1.160 176.712 175.510 0.071 0.000 1.133 175 N CA 0.828 53.945 53.050 0.112 0.000 0.732 175 N CB -0.565 37.983 38.487 0.102 0.000 1.107 175 N HN 1.441 nan 8.380 nan 0.000 0.559 176 G N -0.807 108.036 108.800 0.072 0.000 2.258 176 G HA2 -0.331 3.629 3.960 0.001 0.000 0.233 176 G HA3 -0.331 3.629 3.960 0.001 0.000 0.233 176 G C 0.084 175.012 174.900 0.047 0.000 1.006 176 G CA 0.306 45.434 45.100 0.046 0.000 0.620 176 G HN 0.653 nan 8.290 nan 0.000 0.511 177 S N 1.156 116.887 115.700 0.052 0.000 2.465 177 S HA 0.684 5.154 4.470 0.001 0.000 0.280 177 S C 0.538 175.165 174.600 0.046 0.000 1.232 177 S CA 1.035 59.259 58.200 0.041 0.000 1.066 177 S CB 0.402 63.623 63.200 0.036 0.000 0.929 177 S HN 1.757 nan 8.310 nan 0.000 0.494 178 A N 4.229 127.070 122.820 0.035 0.000 2.387 178 A HA 0.888 5.208 4.320 0.001 0.000 0.303 178 A C -1.222 176.357 177.584 -0.009 0.000 1.145 178 A CA -0.842 51.212 52.037 0.029 0.000 0.801 178 A CB 1.324 20.354 19.000 0.050 0.000 1.342 178 A HN 0.935 nan 8.150 nan 0.000 0.440 179 L N 0.074 121.270 121.223 -0.046 0.000 2.438 179 L HA 0.615 4.955 4.340 0.001 0.000 0.270 179 L C -0.929 175.870 176.870 -0.118 0.000 0.972 179 L CA 0.063 54.826 54.840 -0.128 0.000 0.831 179 L CB 1.837 43.727 42.059 -0.282 0.000 1.273 179 L HN 0.786 nan 8.230 nan 0.000 0.405 180 E N 3.277 123.415 120.200 -0.102 0.000 2.212 180 E HA 0.635 4.985 4.350 0.001 0.000 0.268 180 E C -1.522 175.011 176.600 -0.112 0.000 0.902 180 E CA -0.811 55.538 56.400 -0.085 0.000 0.779 180 E CB 2.453 32.133 29.700 -0.033 0.000 1.172 180 E HN 0.467 nan 8.360 nan 0.000 0.409 181 Q N 2.241 121.965 119.800 -0.127 0.000 2.295 181 Q HA 0.147 4.487 4.340 0.001 0.000 0.268 181 Q C -1.733 174.196 176.000 -0.119 0.000 1.010 181 Q CA -0.762 54.971 55.803 -0.117 0.000 0.856 181 Q CB 1.739 30.390 28.738 -0.145 0.000 1.349 181 Q HN 0.325 nan 8.270 nan 0.000 0.412 182 Q N 3.093 122.846 119.800 -0.079 0.000 2.313 182 Q HA 0.361 4.701 4.340 0.001 0.000 0.266 182 Q C -1.058 174.899 176.000 -0.072 0.000 0.989 182 Q CA 0.179 55.935 55.803 -0.078 0.000 0.890 182 Q CB 0.603 29.322 28.738 -0.031 0.000 1.200 182 Q HN 0.801 nan 8.270 nan 0.000 0.396 183 L N 3.188 124.341 121.223 -0.117 0.000 2.439 183 L HA 0.171 4.512 4.340 0.001 0.000 0.269 183 L C 0.765 177.704 176.870 0.115 0.000 1.179 183 L CA -0.217 54.596 54.840 -0.045 0.000 0.828 183 L CB 0.547 42.506 42.059 -0.167 0.000 1.106 183 L HN 0.757 nan 8.230 nan 0.000 0.467 184 D N 4.615 125.163 120.400 0.246 0.000 2.423 184 D HA -0.007 4.634 4.640 0.001 0.000 0.238 184 D C -1.525 174.885 176.300 0.184 0.000 1.142 184 D CA -1.145 52.968 54.000 0.188 0.000 0.884 184 D CB 1.568 42.467 40.800 0.166 0.000 1.199 184 D HN 0.323 nan 8.370 nan 0.000 0.438 185 P HA -0.187 nan 4.420 nan 0.000 0.218 185 P C 0.944 178.258 177.300 0.023 0.000 1.146 185 P CA 1.232 64.406 63.100 0.123 0.000 0.813 185 P CB 0.188 31.960 31.700 0.119 0.000 0.778 186 Q N -1.672 118.054 119.800 -0.124 0.000 2.364 186 Q HA -0.135 4.205 4.340 0.001 0.000 0.209 186 Q C 1.870 177.368 176.000 -0.836 0.000 0.977 186 Q CA 1.147 56.652 55.803 -0.497 0.000 0.885 186 Q CB -0.451 28.032 28.738 -0.424 0.000 0.941 186 Q HN 0.441 nan 8.270 nan 0.000 0.464 187 W N 0.003 121.115 121.300 -0.313 0.000 2.584 187 W HA 0.064 4.724 4.660 0.001 0.000 0.264 187 W C 2.270 178.697 176.519 -0.153 0.000 1.264 187 W CA 0.411 57.629 57.345 -0.212 0.000 1.306 187 W CB 0.095 29.527 29.460 -0.047 0.000 1.110 187 W HN 0.095 nan 8.180 nan 0.000 0.606 188 A N 0.045 122.902 122.820 0.062 0.000 2.076 188 A HA -0.216 4.104 4.320 0.001 0.000 0.220 188 A C 1.148 178.626 177.584 -0.176 0.000 1.160 188 A CA 1.475 53.421 52.037 -0.152 0.000 0.653 188 A CB -1.197 17.797 19.000 -0.011 0.000 0.801 188 A HN 0.588 nan 8.150 nan 0.000 0.455 189 Y N -2.009 118.260 120.300 -0.051 0.000 2.720 189 Y HA 0.559 5.109 4.550 0.001 0.000 0.268 189 Y C -0.106 175.763 175.900 -0.052 0.000 1.142 189 Y CA -1.254 56.804 58.100 -0.070 0.000 1.193 189 Y CB -0.209 38.212 38.460 -0.065 0.000 1.176 189 Y HN 0.062 nan 8.280 nan 0.000 0.542 190 Q N 1.362 121.102 119.800 -0.101 0.000 2.266 190 Q HA 0.506 4.847 4.340 0.001 0.000 0.261 190 Q C -0.008 175.956 176.000 -0.059 0.000 0.985 190 Q CA -0.451 55.321 55.803 -0.052 0.000 0.873 190 Q CB 2.260 30.983 28.738 -0.026 0.000 1.306 190 Q HN 0.629 nan 8.270 nan 0.000 0.447 191 G N 2.055 110.815 108.800 -0.066 0.000 2.349 191 G HA2 0.497 4.457 3.960 0.001 0.000 0.281 191 G HA3 0.497 4.457 3.960 0.001 0.000 0.281 191 G C -0.412 174.336 174.900 -0.252 0.000 1.182 191 G CA -0.286 44.721 45.100 -0.154 0.000 0.899 191 G HN 0.374 nan 8.290 nan 0.000 0.455 192 L N 1.878 122.717 121.223 -0.639 0.000 2.330 192 L HA 0.705 5.046 4.340 0.001 0.000 0.271 192 L C -0.460 175.640 176.870 -1.284 0.000 1.013 192 L CA -1.249 53.009 54.840 -0.970 0.000 0.816 192 L CB 2.052 43.290 42.059 -1.369 0.000 1.287 192 L HN 0.735 nan 8.230 nan 0.000 0.435 193 Y N -0.850 118.929 120.300 -0.868 0.000 2.581 193 Y HA 0.584 5.134 4.550 0.001 0.000 0.337 193 Y C -1.403 174.465 175.900 -0.054 0.000 1.108 193 Y CA -1.605 56.240 58.100 -0.425 0.000 1.033 193 Y CB 0.768 39.129 38.460 -0.164 0.000 1.318 193 Y HN 0.220 nan 8.280 nan 0.000 0.459 194 F N 2.298 122.560 119.950 0.520 0.000 2.371 194 F HA 0.661 5.188 4.527 0.001 0.000 0.329 194 F C 0.170 176.323 175.800 0.588 0.000 1.107 194 F CA -0.605 57.687 58.000 0.486 0.000 1.137 194 F CB 1.440 40.775 39.000 0.559 0.000 1.214 194 F HN 0.344 nan 8.300 nan 0.000 0.536 195 K N 1.585 122.395 120.400 0.683 0.000 2.498 195 K HA 0.821 5.142 4.320 0.001 0.000 0.254 195 K C -1.646 175.090 176.600 0.227 0.000 0.933 195 K CA -1.085 55.464 56.287 0.438 0.000 0.806 195 K CB 2.545 35.203 32.500 0.263 0.000 1.301 195 K HN 0.654 nan 8.250 nan 0.000 0.432 196 A N 1.043 123.805 122.820 -0.098 0.000 2.540 196 A HA 0.874 5.195 4.320 0.001 0.000 0.297 196 A C -0.409 176.797 177.584 -0.630 0.000 1.056 196 A CA 0.104 51.986 52.037 -0.259 0.000 0.700 196 A CB 1.806 20.604 19.000 -0.336 0.000 1.280 196 A HN 0.894 nan 8.150 nan 0.000 0.398 197 G N -0.171 108.202 108.800 -0.712 0.000 2.384 197 G HA2 0.413 4.373 3.960 0.001 0.000 0.150 197 G HA3 0.413 4.373 3.960 0.001 0.000 0.150 197 G C -1.828 172.748 174.900 -0.541 0.000 1.269 197 G CA -0.257 44.011 45.100 -1.386 0.000 1.094 197 G HN 1.209 nan 8.290 nan 0.000 0.467 198 L N 0.493 121.503 121.223 -0.355 0.000 2.404 198 L HA 0.553 4.893 4.340 0.001 0.000 0.272 198 L C -1.513 175.415 176.870 0.097 0.000 0.980 198 L CA -0.839 53.985 54.840 -0.026 0.000 0.836 198 L CB 2.151 44.243 42.059 0.055 0.000 1.238 198 L HN 0.604 nan 8.230 nan 0.000 0.408 199 Y N 4.937 125.218 120.300 -0.032 0.000 2.338 199 Y HA 0.517 5.067 4.550 0.001 0.000 0.328 199 Y C -0.628 175.255 175.900 -0.029 0.000 0.965 199 Y CA -1.162 56.928 58.100 -0.015 0.000 1.208 199 Y CB 0.915 39.370 38.460 -0.008 0.000 1.132 199 Y HN 0.395 nan 8.280 nan 0.000 0.469 200 L N 4.928 126.172 121.223 0.035 0.000 2.472 200 L HA 0.232 4.573 4.340 0.001 0.000 0.260 200 L C 0.578 177.151 176.870 -0.494 0.000 1.209 200 L CA -0.290 54.471 54.840 -0.132 0.000 0.817 200 L CB 0.668 42.742 42.059 0.024 0.000 1.106 200 L HN 0.511 nan 8.230 nan 0.000 0.479 201 Q N 0.632 120.129 119.800 -0.505 0.000 2.115 201 Q HA 0.273 4.613 4.340 0.001 0.000 0.249 201 Q C -1.271 174.468 176.000 -0.434 0.000 0.830 201 Q CA -0.035 55.157 55.803 -1.017 0.000 1.104 201 Q CB 1.035 29.343 28.738 -0.716 0.000 1.207 201 Q HN 0.497 nan 8.270 nan 0.000 0.464 202 D N 0.501 120.940 120.400 0.065 0.000 2.732 202 D HA 0.249 4.890 4.640 0.001 0.000 0.229 202 D C -0.160 176.329 176.300 0.315 0.000 1.152 202 D CA -0.392 53.746 54.000 0.231 0.000 0.854 202 D CB 0.980 41.834 40.800 0.090 0.000 1.590 202 D HN 0.181 nan 8.370 nan 0.000 0.468 203 N N 1.183 120.007 118.700 0.207 0.000 2.142 203 N HA 0.085 4.826 4.740 0.001 0.000 0.233 203 N C -0.298 175.271 175.510 0.098 0.000 1.335 203 N CA -0.649 52.479 53.050 0.130 0.000 0.837 203 N CB 0.924 39.386 38.487 -0.040 0.000 1.238 203 N HN 0.185 nan 8.380 nan 0.000 0.501 204 R N 0.908 121.460 120.500 0.088 0.000 2.750 204 R HA 0.854 5.194 4.340 0.001 0.000 0.281 204 R C -0.394 175.950 176.300 0.073 0.000 0.972 204 R CA -0.275 55.867 56.100 0.070 0.000 0.912 204 R CB 1.614 31.946 30.300 0.054 0.000 1.187 204 R HN 0.035 nan 8.270 nan 0.000 0.464 205 G N 1.708 110.550 108.800 0.069 0.000 2.351 205 G HA2 0.093 4.054 3.960 0.001 0.000 0.353 205 G HA3 0.093 4.054 3.960 0.001 0.000 0.353 205 G C -3.071 171.878 174.900 0.082 0.000 1.358 205 G CA -0.919 44.225 45.100 0.074 0.000 0.995 205 G HN 0.588 nan 8.290 nan 0.000 0.611 206 P HA 0.307 nan 4.420 nan 0.000 0.274 206 P C 1.021 178.399 177.300 0.130 0.000 1.237 206 P CA 0.338 63.495 63.100 0.095 0.000 0.793 206 P CB 1.672 33.423 31.700 0.086 0.000 0.977 207 S N 1.136 116.918 115.700 0.137 0.000 2.440 207 S HA -0.137 4.333 4.470 0.001 0.000 0.238 207 S C 1.736 176.501 174.600 0.274 0.000 1.010 207 S CA 1.736 60.051 58.200 0.193 0.000 0.972 207 S CB -0.876 62.425 63.200 0.167 0.000 0.774 207 S HN 0.643 nan 8.310 nan 0.000 0.501 208 S N -0.226 115.598 115.700 0.206 0.000 2.522 208 S HA 0.115 4.585 4.470 0.001 0.000 0.227 208 S C 0.532 175.307 174.600 0.291 0.000 0.986 208 S CA -0.111 58.211 58.200 0.203 0.000 0.929 208 S CB -0.245 63.022 63.200 0.113 0.000 0.769 208 S HN 0.709 nan 8.310 nan 0.000 0.529 209 E N 0.323 120.693 120.200 0.283 0.000 2.242 209 E HA 0.578 4.929 4.350 0.001 0.000 0.275 209 E C 0.045 176.818 176.600 0.288 0.000 1.002 209 E CA -0.215 56.345 56.400 0.267 0.000 0.841 209 E CB 1.268 31.065 29.700 0.162 0.000 1.109 209 E HN 0.435 nan 8.360 nan 0.000 0.394 210 G N 1.392 110.342 108.800 0.250 0.000 2.327 210 G HA2 0.391 4.351 3.960 0.001 0.000 0.291 210 G HA3 0.391 4.351 3.960 0.001 0.000 0.291 210 G C -0.985 173.982 174.900 0.112 0.000 1.290 210 G CA -0.446 44.653 45.100 -0.002 0.000 0.857 210 G HN 0.662 nan 8.290 nan 0.000 0.520 211 G N -0.850 107.932 108.800 -0.029 0.000 2.388 211 G HA2 0.716 4.676 3.960 0.001 0.000 0.330 211 G HA3 0.716 4.676 3.960 0.001 0.000 0.330 211 G C -0.564 174.503 174.900 0.278 0.000 1.142 211 G CA -0.460 44.718 45.100 0.130 0.000 0.908 211 G HN 0.661 nan 8.290 nan 0.000 0.473 212 R N 0.496 121.194 120.500 0.331 0.000 2.584 212 R HA 0.688 5.029 4.340 0.001 0.000 0.276 212 R C -1.214 175.236 176.300 0.251 0.000 1.046 212 R CA -0.453 55.886 56.100 0.399 0.000 0.906 212 R CB 1.914 32.485 30.300 0.450 0.000 1.215 212 R HN 0.981 nan 8.270 nan 0.000 0.449 213 A N 1.883 124.877 122.820 0.289 0.000 2.594 213 A HA 0.582 4.902 4.320 0.001 0.000 0.296 213 A C -1.440 176.318 177.584 0.292 0.000 1.061 213 A CA -0.645 51.515 52.037 0.206 0.000 0.689 213 A CB 2.244 21.337 19.000 0.156 0.000 1.280 213 A HN 0.543 nan 8.150 nan 0.000 0.406 214 T N 1.518 116.152 114.554 0.134 0.000 2.812 214 T HA 0.576 4.926 4.350 0.001 0.000 0.282 214 T C -1.063 173.683 174.700 0.077 0.000 0.990 214 T CA 0.113 62.298 62.100 0.141 0.000 0.960 214 T CB 0.212 69.093 68.868 0.023 0.000 0.948 214 T HN 0.345 nan 8.240 nan 0.000 0.438 215 F N 2.508 122.466 119.950 0.013 0.000 2.391 215 F HA 0.250 4.778 4.527 0.001 0.000 0.359 215 F C 1.757 177.514 175.800 -0.073 0.000 1.122 215 F CA -0.639 57.340 58.000 -0.035 0.000 1.120 215 F CB 1.325 40.360 39.000 0.058 0.000 1.142 215 F HN 0.660 nan 8.300 nan 0.000 0.483 216 S N 0.818 116.521 115.700 0.004 0.000 2.528 216 S HA 0.057 4.527 4.470 0.001 0.000 0.219 216 S C 0.251 174.852 174.600 0.002 0.000 0.985 216 S CA -0.073 58.118 58.200 -0.015 0.000 0.914 216 S CB 0.023 63.186 63.200 -0.061 0.000 0.776 216 S HN 0.724 nan 8.310 nan 0.000 0.526 217 E N -0.236 119.977 120.200 0.023 0.000 2.335 217 E HA 0.557 4.907 4.350 0.001 0.000 0.280 217 E C -2.306 174.342 176.600 0.081 0.000 0.918 217 E CA -0.855 55.558 56.400 0.022 0.000 0.765 217 E CB 1.752 31.428 29.700 -0.041 0.000 1.218 217 E HN 0.187 nan 8.360 nan 0.000 0.425 218 L N 4.559 125.838 121.223 0.093 0.000 2.680 218 L HA 0.442 4.782 4.340 0.001 0.000 0.260 218 L C -1.834 175.138 176.870 0.170 0.000 0.975 218 L CA -0.051 54.868 54.840 0.132 0.000 0.920 218 L CB 1.080 43.215 42.059 0.127 0.000 1.234 218 L HN 0.562 nan 8.230 nan 0.000 0.429 219 R N 3.817 124.386 120.500 0.115 0.000 2.686 219 R HA 0.887 5.227 4.340 0.001 0.000 0.286 219 R C -1.415 174.915 176.300 0.051 0.000 0.969 219 R CA -1.033 55.121 56.100 0.090 0.000 0.898 219 R CB 2.733 33.046 30.300 0.022 0.000 1.183 219 R HN 0.274 nan 8.270 nan 0.000 0.456 220 V N 1.584 121.505 119.914 0.011 0.000 2.604 220 V HA 0.533 4.654 4.120 0.001 0.000 0.305 220 V C -0.522 175.495 176.094 -0.129 0.000 1.043 220 V CA -0.543 61.693 62.300 -0.107 0.000 0.888 220 V CB 2.007 33.737 31.823 -0.155 0.000 0.995 220 V HN 1.025 nan 8.190 nan 0.000 0.429 221 S N 2.992 118.570 115.700 -0.205 0.000 2.536 221 S HA 0.640 5.110 4.470 0.001 0.000 0.271 221 S C -1.281 173.099 174.600 -0.367 0.000 1.134 221 S CA -0.818 57.276 58.200 -0.178 0.000 0.897 221 S CB 1.913 65.096 63.200 -0.028 0.000 1.094 221 S HN 0.735 nan 8.310 nan 0.000 0.473 222 H N 2.299 121.374 119.070 0.009 0.000 2.716 222 H HA 0.430 4.986 4.556 0.001 0.000 0.260 222 H C -0.453 174.878 175.328 0.004 0.000 1.280 222 H CA -0.479 55.540 56.048 -0.048 0.000 1.506 222 H CB 0.901 30.602 29.762 -0.101 0.000 1.514 222 H HN 0.580 nan 8.280 nan 0.000 0.502 223 Q N 0.000 119.869 119.800 0.115 0.000 2.315 223 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 223 Q CA 0.000 55.859 55.803 0.093 0.000 1.022 223 Q CB 0.000 28.790 28.738 0.086 0.000 1.108 223 Q HN 0.000 nan 8.270 nan 0.000 0.481