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_B 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 0.000 177.376 177.300 0.126 0.000 1.155 2 P CA 0.000 63.152 63.100 0.087 0.000 0.800 2 P CB 0.000 31.755 31.700 0.091 0.000 0.726 3 D N 1.180 121.678 120.400 0.163 0.000 2.339 3 D HA 0.184 4.824 4.640 0.001 0.000 0.241 3 D C 0.097 176.578 176.300 0.302 0.000 1.183 3 D CA -0.126 53.984 54.000 0.184 0.000 0.859 3 D CB 0.808 41.694 40.800 0.144 0.000 1.067 3 D HN 0.158 nan 8.370 nan 0.000 0.484 4 L N 3.075 124.466 121.223 0.280 0.000 2.628 4 L HA 0.118 4.458 4.340 0.001 0.000 0.229 4 L C 2.121 179.179 176.870 0.312 0.000 1.137 4 L CA 0.338 55.409 54.840 0.384 0.000 0.909 4 L CB -0.421 41.804 42.059 0.277 0.000 1.137 4 L HN 0.312 nan 8.230 nan 0.000 0.470 5 S N -0.739 115.079 115.700 0.196 0.000 2.419 5 S HA -0.117 4.353 4.470 0.001 0.000 0.233 5 S C 1.520 176.148 174.600 0.046 0.000 1.016 5 S CA 1.594 59.854 58.200 0.100 0.000 0.974 5 S CB -0.332 62.902 63.200 0.056 0.000 0.786 5 S HN 0.631 nan 8.310 nan 0.000 0.492 6 T N -1.472 113.070 114.554 -0.020 0.000 3.258 6 T HA 0.458 4.809 4.350 0.001 0.000 0.263 6 T C -0.529 173.968 174.700 -0.338 0.000 0.983 6 T CA -0.694 61.271 62.100 -0.225 0.000 0.907 6 T CB -0.409 68.239 68.868 -0.365 0.000 1.096 6 T HN 0.347 nan 8.240 nan 0.000 0.556 7 W N 1.243 122.595 121.300 0.087 0.000 3.075 7 W HA 0.559 5.219 4.660 0.000 0.000 0.334 7 W C -0.432 176.094 176.519 0.012 0.000 1.243 7 W CA -1.096 56.297 57.345 0.079 0.000 1.170 7 W CB 1.074 30.591 29.460 0.094 0.000 1.452 7 W HN 0.257 nan 8.180 nan 0.000 0.572 8 N N 0.144 119.002 118.700 0.263 0.000 2.545 8 N HA 0.866 5.606 4.740 0.001 0.000 0.289 8 N C -2.058 173.467 175.510 0.024 0.000 1.279 8 N CA -0.910 52.183 53.050 0.071 0.000 0.824 8 N CB 2.492 40.994 38.487 0.024 0.000 1.395 8 N HN 0.495 nan 8.380 nan 0.000 0.526 9 L N 0.155 121.315 121.223 -0.106 0.000 2.436 9 L HA 0.479 4.819 4.340 0.001 0.000 0.268 9 L C -1.245 175.553 176.870 -0.121 0.000 0.974 9 L CA -0.002 54.755 54.840 -0.138 0.000 0.826 9 L CB 2.250 44.113 42.059 -0.327 0.000 1.291 9 L HN 0.694 nan 8.230 nan 0.000 0.406 10 T N 6.256 120.773 114.554 -0.062 0.000 2.767 10 T HA 0.603 4.953 4.350 0.001 0.000 0.284 10 T C 0.076 174.748 174.700 -0.048 0.000 0.973 10 T CA -0.219 61.842 62.100 -0.065 0.000 0.996 10 T CB 0.469 69.302 68.868 -0.059 0.000 0.927 10 T HN 0.597 nan 8.240 nan 0.000 0.456 11 I N 1.559 122.083 120.570 -0.076 0.000 3.076 11 I HA 0.644 4.814 4.170 0.001 0.000 0.313 11 I C -2.152 173.827 176.117 -0.231 0.000 1.053 11 I CA -3.201 58.024 61.300 -0.126 0.000 1.048 11 I CB 1.936 39.879 38.000 -0.095 0.000 1.264 11 I HN 0.245 nan 8.210 nan 0.000 0.498 12 P HA 0.148 nan 4.420 nan 0.000 0.243 12 P C -0.726 176.337 177.300 -0.397 0.000 1.672 12 P CA 0.288 63.163 63.100 -0.375 0.000 1.000 12 P CB 0.251 31.729 31.700 -0.370 0.000 1.562 13 Q N 0.418 120.015 119.800 -0.338 0.000 2.394 13 Q HA 0.563 4.903 4.340 0.001 0.000 0.273 13 Q C -0.713 175.250 176.000 -0.063 0.000 1.089 13 Q CA -0.510 55.208 55.803 -0.141 0.000 0.812 13 Q CB 2.089 30.828 28.738 0.000 0.000 1.353 13 Q HN 0.226 nan 8.270 nan 0.000 0.438 14 G N 2.227 111.012 108.800 -0.025 0.000 2.788 14 G HA2 -0.130 3.831 3.960 0.001 0.000 0.686 14 G HA3 -0.130 3.831 3.960 0.001 0.000 0.686 14 G C -1.379 173.498 174.900 -0.040 0.000 1.147 14 G CA -0.850 44.239 45.100 -0.019 0.000 0.755 14 G HN 0.588 nan 8.290 nan 0.000 0.634 15 R N 2.138 122.620 120.500 -0.030 0.000 2.358 15 R HA 0.457 4.797 4.340 0.001 0.000 0.309 15 R C -1.455 174.830 176.300 -0.025 0.000 1.026 15 R CA -1.274 54.804 56.100 -0.037 0.000 0.909 15 R CB 1.855 32.133 30.300 -0.036 0.000 1.153 15 R HN 0.664 nan 8.270 nan 0.000 0.515 16 P HA 0.207 nan 4.420 nan 0.000 0.274 16 P C -0.402 176.875 177.300 -0.037 0.000 1.256 16 P CA -0.604 62.478 63.100 -0.030 0.000 0.795 16 P CB 0.661 32.349 31.700 -0.020 0.000 1.038 17 A N 1.414 124.208 122.820 -0.043 0.000 2.565 17 A HA 0.166 4.486 4.320 0.001 0.000 0.237 17 A C 0.722 178.276 177.584 -0.050 0.000 1.053 17 A CA -0.136 51.868 52.037 -0.055 0.000 0.755 17 A CB -0.555 18.415 19.000 -0.050 0.000 0.980 17 A HN 0.417 nan 8.150 nan 0.000 0.506 18 I N 1.665 122.202 120.570 -0.055 0.000 2.581 18 I HA 0.242 4.413 4.170 0.001 0.000 0.288 18 I C 0.736 176.809 176.117 -0.073 0.000 1.047 18 I CA 0.384 61.653 61.300 -0.053 0.000 1.374 18 I CB 0.910 38.887 38.000 -0.037 0.000 1.423 18 I HN 0.558 nan 8.210 nan 0.000 0.549 19 T N 6.209 120.717 114.554 -0.077 0.000 2.791 19 T HA 0.450 4.801 4.350 0.001 0.000 0.288 19 T C 0.192 174.816 174.700 -0.126 0.000 0.999 19 T CA -0.411 61.633 62.100 -0.094 0.000 0.952 19 T CB 0.757 69.580 68.868 -0.074 0.000 0.938 19 T HN 0.138 nan 8.240 nan 0.000 0.444 20 I N 4.212 124.663 120.570 -0.198 0.000 2.452 20 I HA 0.145 4.315 4.170 0.001 0.000 0.287 20 I C 1.434 177.431 176.117 -0.200 0.000 1.079 20 I CA -0.304 60.826 61.300 -0.284 0.000 1.387 20 I CB 0.204 37.851 38.000 -0.588 0.000 1.404 20 I HN 0.703 nan 8.210 nan 0.000 0.522 21 S N 4.325 119.940 115.700 -0.140 0.000 2.580 21 S HA 0.074 4.545 4.470 0.001 0.000 0.266 21 S C 1.310 175.868 174.600 -0.070 0.000 1.354 21 S CA -0.225 57.926 58.200 -0.082 0.000 1.008 21 S CB 0.636 63.803 63.200 -0.055 0.000 0.898 21 S HN 0.671 nan 8.310 nan 0.000 0.555 22 T N 1.837 116.377 114.554 -0.024 0.000 2.720 22 T HA -0.141 4.209 4.350 0.001 0.000 0.268 22 T C 2.087 176.791 174.700 0.007 0.000 1.037 22 T CA 1.758 63.864 62.100 0.010 0.000 1.144 22 T CB -0.719 68.166 68.868 0.029 0.000 0.864 22 T HN 0.727 nan 8.240 nan 0.000 0.444 23 S N 0.764 116.462 115.700 -0.002 0.000 2.356 23 S HA -0.171 4.300 4.470 0.001 0.000 0.223 23 S C 2.193 176.798 174.600 0.008 0.000 1.032 23 S CA 1.378 59.581 58.200 0.006 0.000 1.005 23 S CB -0.325 62.876 63.200 0.002 0.000 0.867 23 S HN 0.548 nan 8.310 nan 0.000 0.449 24 Q N -0.061 119.728 119.800 -0.018 0.000 2.084 24 Q HA -0.080 4.261 4.340 0.001 0.000 0.202 24 Q C 2.186 178.193 176.000 0.012 0.000 0.978 24 Q CA 1.402 57.197 55.803 -0.013 0.000 0.844 24 Q CB -0.322 28.370 28.738 -0.075 0.000 0.898 24 Q HN 0.426 nan 8.270 nan 0.000 0.426 25 L N 0.943 122.139 121.223 -0.045 0.000 2.079 25 L HA -0.225 4.115 4.340 0.001 0.000 0.210 25 L C 2.177 179.104 176.870 0.095 0.000 1.081 25 L CA 1.770 56.604 54.840 -0.010 0.000 0.752 25 L CB -0.395 41.612 42.059 -0.086 0.000 0.896 25 L HN 0.191 nan 8.230 nan 0.000 0.433 26 Q N -0.031 119.814 119.800 0.074 0.000 2.124 26 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 26 Q C 1.510 177.563 176.000 0.089 0.000 0.977 26 Q CA 1.027 56.881 55.803 0.085 0.000 0.850 26 Q CB -0.234 28.541 28.738 0.062 0.000 0.901 26 Q HN 0.533 nan 8.270 nan 0.000 0.429 27 R N 2.166 122.719 120.500 0.087 0.000 4.160 27 R HA 0.002 4.342 4.340 0.001 0.000 0.216 27 R C -0.504 175.859 176.300 0.105 0.000 2.009 27 R CA 0.038 56.189 56.100 0.084 0.000 1.664 27 R CB -0.424 29.921 30.300 0.075 0.000 1.216 27 R HN 0.140 nan 8.270 nan 0.000 0.648 28 D N 0.106 120.574 120.400 0.115 0.000 2.708 28 D HA -0.276 4.365 4.640 0.001 0.000 0.236 28 D C -0.630 175.750 176.300 0.134 0.000 1.146 28 D CA 0.856 54.922 54.000 0.111 0.000 0.662 28 D CB -1.153 39.683 40.800 0.061 0.000 1.059 28 D HN 0.491 nan 8.370 nan 0.000 0.428 29 Y N 1.383 121.731 120.300 0.080 0.000 2.632 29 Y HA 0.107 4.657 4.550 0.000 0.000 0.329 29 Y C 0.599 176.594 175.900 0.159 0.000 1.174 29 Y CA 0.295 58.445 58.100 0.084 0.000 1.469 29 Y CB 0.538 39.016 38.460 0.031 0.000 1.242 29 Y HN 0.111 nan 8.280 nan 0.000 0.540 30 R N 4.599 124.737 120.500 -0.603 0.000 2.604 30 R HA 0.614 4.955 4.340 0.001 0.000 0.281 30 R C -1.540 174.418 176.300 -0.570 0.000 1.020 30 R CA -0.225 55.616 56.100 -0.431 0.000 0.899 30 R CB 1.433 31.619 30.300 -0.189 0.000 1.205 30 R HN 0.869 nan 8.270 nan 0.000 0.450 31 S N 1.415 116.894 115.700 -0.369 0.000 2.672 31 S HA 0.236 4.706 4.470 0.001 0.000 0.271 31 S C -0.237 174.273 174.600 -0.149 0.000 1.171 31 S CA -0.818 57.240 58.200 -0.237 0.000 0.817 31 S CB 1.341 64.466 63.200 -0.126 0.000 1.150 31 S HN 0.547 nan 8.310 nan 0.000 0.478 32 D N 0.194 120.438 120.400 -0.260 0.000 2.182 32 D HA -0.022 4.618 4.640 0.001 0.000 0.201 32 D C 1.228 177.563 176.300 0.057 0.000 0.986 32 D CA 1.704 55.569 54.000 -0.225 0.000 0.847 32 D CB -0.391 40.197 40.800 -0.354 0.000 0.942 32 D HN 0.622 nan 8.370 nan 0.000 0.467 33 Y N -1.381 119.148 120.300 0.381 0.000 2.475 33 Y HA 0.187 4.738 4.550 0.000 0.000 0.289 33 Y C 0.556 176.683 175.900 0.379 0.000 1.121 33 Y CA -0.079 58.266 58.100 0.408 0.000 1.257 33 Y CB -0.011 38.640 38.460 0.319 0.000 1.026 33 Y HN -0.161 nan 8.280 nan 0.000 0.555 34 F N 0.666 120.733 119.950 0.195 0.000 2.588 34 F HA 0.536 5.064 4.527 0.001 0.000 0.318 34 F C -1.400 174.329 175.800 -0.118 0.000 1.155 34 F CA -0.908 57.087 58.000 -0.009 0.000 0.967 34 F CB 1.256 40.352 39.000 0.160 0.000 1.236 34 F HN -0.205 nan 8.300 nan 0.000 0.455 35 Q N 4.893 124.302 119.800 -0.652 0.000 2.418 35 Q HA 0.528 4.868 4.340 0.001 0.000 0.282 35 Q C -1.307 174.348 176.000 -0.576 0.000 1.044 35 Q CA -1.211 54.329 55.803 -0.439 0.000 0.813 35 Q CB 3.013 31.596 28.738 -0.257 0.000 1.428 35 Q HN 0.585 nan 8.270 nan 0.000 0.402 36 R N 1.489 121.795 120.500 -0.324 0.000 2.396 36 R HA 0.280 4.620 4.340 0.001 0.000 0.292 36 R C -0.174 176.032 176.300 -0.155 0.000 1.240 36 R CA -0.201 55.748 56.100 -0.251 0.000 1.270 36 R CB 0.898 31.120 30.300 -0.130 0.000 1.108 36 R HN 0.758 nan 8.270 nan 0.000 0.573 37 T N -1.909 112.551 114.554 -0.157 0.000 2.814 37 T HA 0.313 4.663 4.350 0.001 0.000 0.284 37 T C 1.525 176.178 174.700 -0.079 0.000 0.998 37 T CA -0.179 61.858 62.100 -0.105 0.000 0.935 37 T CB 1.251 70.059 68.868 -0.100 0.000 1.167 37 T HN 0.369 nan 8.240 nan 0.000 0.545 38 A N 0.052 122.836 122.820 -0.060 0.000 2.014 38 A HA 0.011 4.332 4.320 0.001 0.000 0.218 38 A C 1.918 179.475 177.584 -0.045 0.000 1.163 38 A CA 1.181 53.191 52.037 -0.046 0.000 0.652 38 A CB -0.828 18.149 19.000 -0.038 0.000 0.808 38 A HN 0.868 nan 8.150 nan 0.000 0.449 39 D N -0.803 119.566 120.400 -0.051 0.000 2.317 39 D HA 0.293 4.934 4.640 0.001 0.000 0.211 39 D C 1.177 177.448 176.300 -0.047 0.000 0.966 39 D CA 1.318 55.290 54.000 -0.047 0.000 0.876 39 D CB 0.318 41.090 40.800 -0.048 0.000 0.927 39 D HN 0.561 nan 8.370 nan 0.000 0.519 40 G N 0.294 109.057 108.800 -0.062 0.000 2.278 40 G HA2 -0.010 3.951 3.960 0.001 0.000 0.265 40 G HA3 -0.010 3.951 3.960 0.001 0.000 0.265 40 G C -1.325 173.494 174.900 -0.134 0.000 1.329 40 G CA -0.929 44.134 45.100 -0.061 0.000 1.017 40 G HN 0.068 nan 8.290 nan 0.000 0.472 41 I N 1.637 122.117 120.570 -0.151 0.000 2.352 41 I HA 0.364 4.535 4.170 0.001 0.000 0.290 41 I C 0.656 176.527 176.117 -0.410 0.000 1.036 41 I CA -0.336 60.705 61.300 -0.431 0.000 1.336 41 I CB 0.980 38.662 38.000 -0.531 0.000 1.407 41 I HN 0.231 nan 8.210 nan 0.000 0.497 42 R N 6.372 126.540 120.500 -0.552 0.000 2.294 42 R HA 0.539 4.880 4.340 0.001 0.000 0.319 42 R C -1.306 174.743 176.300 -0.418 0.000 0.984 42 R CA -0.602 55.319 56.100 -0.299 0.000 0.861 42 R CB 1.398 31.595 30.300 -0.172 0.000 1.104 42 R HN 0.352 nan 8.270 nan 0.000 0.451 43 F N 2.707 122.715 119.950 0.097 0.000 2.480 43 F HA 0.437 4.964 4.527 -0.000 0.000 0.329 43 F C 0.008 176.008 175.800 0.334 0.000 1.091 43 F CA -0.582 57.542 58.000 0.207 0.000 0.972 43 F CB 1.693 40.814 39.000 0.201 0.000 1.150 43 F HN 0.445 nan 8.300 nan 0.000 0.467 44 W N 4.815 126.330 121.300 0.359 0.000 2.957 44 W HA 0.715 5.374 4.660 -0.000 0.000 0.336 44 W C -2.507 174.237 176.519 0.375 0.000 1.087 44 W CA -1.064 56.455 57.345 0.290 0.000 1.235 44 W CB 1.858 31.432 29.460 0.189 0.000 1.399 44 W HN 0.241 nan 8.180 nan 0.000 0.480 45 V N 7.239 126.812 119.914 -0.569 0.000 2.419 45 V HA 0.267 4.388 4.120 0.001 0.000 0.287 45 V C -1.919 173.533 176.094 -1.070 0.000 1.017 45 V CA -1.734 60.177 62.300 -0.649 0.000 0.844 45 V CB 1.623 33.334 31.823 -0.186 0.000 1.011 45 V HN 0.336 nan 8.190 nan 0.000 0.429 46 P HA 0.096 nan 4.420 nan 0.000 0.271 46 P C 0.932 178.103 177.300 -0.214 0.000 1.216 46 P CA 0.267 63.008 63.100 -0.598 0.000 0.776 46 P CB 2.158 33.812 31.700 -0.076 0.000 0.881 47 V N 2.833 122.708 119.914 -0.066 0.000 2.594 47 V HA -0.167 3.954 4.120 0.001 0.000 0.253 47 V C 1.889 178.032 176.094 0.082 0.000 1.069 47 V CA 2.131 64.448 62.300 0.029 0.000 1.082 47 V CB -1.085 30.779 31.823 0.068 0.000 0.680 47 V HN 0.686 nan 8.190 nan 0.000 0.469 48 N N -0.011 118.732 118.700 0.071 0.000 2.314 48 N HA 0.102 4.842 4.740 0.001 0.000 0.200 48 N C 0.683 176.214 175.510 0.034 0.000 1.135 48 N CA 0.520 53.616 53.050 0.076 0.000 0.835 48 N CB 0.157 38.691 38.487 0.079 0.000 0.989 48 N HN 0.401 nan 8.380 nan 0.000 0.478 49 G N 0.835 109.643 108.800 0.013 0.000 2.667 49 G HA2 0.229 4.190 3.960 0.001 0.000 0.250 49 G HA3 0.229 4.190 3.960 0.001 0.000 0.250 49 G C 0.097 174.925 174.900 -0.120 0.000 1.212 49 G CA -0.191 44.880 45.100 -0.049 0.000 0.874 49 G HN 0.402 nan 8.290 nan 0.000 0.561 50 S N -0.494 115.102 115.700 -0.173 0.000 2.603 50 S HA 0.388 4.858 4.470 0.001 0.000 0.268 50 S C -0.184 174.299 174.600 -0.195 0.000 1.317 50 S CA -0.620 57.401 58.200 -0.299 0.000 1.012 50 S CB 0.769 63.860 63.200 -0.182 0.000 0.926 50 S HN 0.661 nan 8.310 nan 0.000 0.539 51 H N 0.251 119.315 119.070 -0.011 0.000 2.651 51 H HA 0.525 5.081 4.556 0.001 0.000 0.353 51 H C 0.561 175.883 175.328 -0.011 0.000 1.178 51 H CA -0.514 55.538 56.048 0.007 0.000 1.224 51 H CB 0.563 30.326 29.762 0.002 0.000 1.702 51 H HN 0.875 nan 8.280 nan 0.000 0.550 52 T N -1.489 113.142 114.554 0.129 0.000 2.788 52 T HA 0.067 4.418 4.350 0.001 0.000 0.287 52 T C 1.585 176.316 174.700 0.051 0.000 1.007 52 T CA -0.822 61.303 62.100 0.043 0.000 1.005 52 T CB 1.425 70.291 68.868 -0.002 0.000 1.012 52 T HN 0.450 nan 8.240 nan 0.000 0.530 53 R N 1.278 121.789 120.500 0.018 0.000 2.136 53 R HA -0.153 4.188 4.340 0.001 0.000 0.242 53 R C 0.968 177.282 176.300 0.024 0.000 1.131 53 R CA 2.076 58.186 56.100 0.016 0.000 0.937 53 R CB -1.196 29.105 30.300 0.001 0.000 0.863 53 R HN 0.754 nan 8.270 nan 0.000 0.435 54 N N 0.343 119.058 118.700 0.024 0.000 2.378 54 N HA 0.017 4.758 4.740 0.001 0.000 0.243 54 N C -0.439 175.096 175.510 0.042 0.000 1.137 54 N CA 0.080 53.148 53.050 0.030 0.000 0.862 54 N CB 0.754 39.263 38.487 0.036 0.000 1.116 54 N HN 0.055 nan 8.380 nan 0.000 0.499 55 S N -0.224 115.499 115.700 0.039 0.000 2.599 55 S HA 0.349 4.820 4.470 0.001 0.000 0.287 55 S C 0.186 174.685 174.600 -0.168 0.000 1.105 55 S CA -0.557 57.659 58.200 0.026 0.000 0.899 55 S CB 1.664 64.964 63.200 0.167 0.000 1.100 55 S HN 0.112 nan 8.310 nan 0.000 0.482 56 E N 0.963 120.855 120.200 -0.512 0.000 2.498 56 E HA 0.222 4.572 4.350 0.001 0.000 0.203 56 E C -0.998 174.628 176.600 -1.624 0.000 1.013 56 E CA 0.161 55.937 56.400 -1.041 0.000 0.927 56 E CB 0.486 29.561 29.700 -1.042 0.000 1.012 56 E HN 0.508 nan 8.360 nan 0.000 0.482 57 F N 1.596 121.280 119.950 -0.445 0.000 2.563 57 F HA 0.400 4.928 4.527 0.002 0.000 0.316 57 F C -2.275 173.643 175.800 0.198 0.000 1.076 57 F CA -2.977 54.903 58.000 -0.200 0.000 0.921 57 F CB 1.606 40.513 39.000 -0.154 0.000 1.209 57 F HN -0.235 nan 8.300 nan 0.000 0.462 58 P HA 0.361 nan 4.420 nan 0.000 0.276 58 P C -1.330 176.139 177.300 0.281 0.000 1.244 58 P CA -0.448 62.852 63.100 0.334 0.000 0.801 58 P CB 1.795 33.609 31.700 0.190 0.000 1.006 59 R N -0.888 119.704 120.500 0.154 0.000 2.734 59 R HA 0.666 5.006 4.340 0.001 0.000 0.271 59 R C -1.536 174.789 176.300 0.041 0.000 1.021 59 R CA -0.897 55.286 56.100 0.139 0.000 0.893 59 R CB 0.825 31.201 30.300 0.126 0.000 1.244 59 R HN 0.297 nan 8.270 nan 0.000 0.464 60 S N 0.438 116.191 115.700 0.089 0.000 2.312 60 S HA 0.224 4.695 4.470 0.001 0.000 0.173 60 S C -1.402 173.286 174.600 0.146 0.000 1.488 60 S CA -0.519 57.795 58.200 0.189 0.000 1.239 60 S CB 0.376 63.794 63.200 0.363 0.000 1.215 60 S HN 0.593 nan 8.310 nan 0.000 0.438 61 E N 3.718 123.950 120.200 0.054 0.000 2.272 61 E HA 0.486 4.837 4.350 0.001 0.000 0.269 61 E C -1.109 175.482 176.600 -0.014 0.000 0.877 61 E CA -0.749 55.622 56.400 -0.049 0.000 0.755 61 E CB 1.230 30.896 29.700 -0.056 0.000 1.192 61 E HN 0.538 nan 8.360 nan 0.000 0.422 62 L N 3.459 124.632 121.223 -0.083 0.000 2.371 62 L HA 0.474 4.814 4.340 0.001 0.000 0.272 62 L C 0.483 177.500 176.870 0.245 0.000 1.124 62 L CA -0.402 54.419 54.840 -0.032 0.000 0.816 62 L CB 0.830 42.606 42.059 -0.472 0.000 1.129 62 L HN 0.363 nan 8.230 nan 0.000 0.448 63 R N 2.703 123.467 120.500 0.441 0.000 2.599 63 R HA 0.255 4.595 4.340 0.001 0.000 0.295 63 R C -0.740 175.924 176.300 0.607 0.000 0.963 63 R CA -0.686 55.726 56.100 0.520 0.000 0.883 63 R CB 1.770 32.213 30.300 0.238 0.000 1.171 63 R HN 0.675 nan 8.270 nan 0.000 0.450 64 E N 1.971 122.496 120.200 0.542 0.000 2.415 64 E HA 0.023 4.373 4.350 0.001 0.000 0.263 64 E C -0.713 175.985 176.600 0.163 0.000 0.995 64 E CA 0.555 57.071 56.400 0.194 0.000 0.915 64 E CB 0.682 30.568 29.700 0.310 0.000 0.951 64 E HN 0.671 nan 8.360 nan 0.000 0.449 65 T N 1.305 115.898 114.554 0.066 0.000 2.865 65 T HA 0.427 4.778 4.350 0.001 0.000 0.294 65 T C -0.355 174.336 174.700 -0.015 0.000 1.119 65 T CA -1.121 61.016 62.100 0.062 0.000 1.007 65 T CB 0.792 69.687 68.868 0.044 0.000 1.225 65 T HN 0.181 nan 8.240 nan 0.000 0.515 66 L N 2.082 123.282 121.223 -0.038 0.000 2.468 66 L HA 0.324 4.665 4.340 0.001 0.000 0.254 66 L C 2.194 179.014 176.870 -0.083 0.000 1.171 66 L CA 0.197 54.956 54.840 -0.135 0.000 0.809 66 L CB 0.878 42.862 42.059 -0.124 0.000 1.155 66 L HN 1.153 nan 8.230 nan 0.000 0.473 67 S N -1.008 114.637 115.700 -0.092 0.000 2.571 67 S HA -0.139 4.332 4.470 0.001 0.000 0.245 67 S C 1.515 176.098 174.600 -0.029 0.000 0.976 67 S CA 0.931 59.101 58.200 -0.050 0.000 0.954 67 S CB -0.360 62.811 63.200 -0.048 0.000 0.756 67 S HN 0.758 nan 8.310 nan 0.000 0.535 68 S N 0.183 115.864 115.700 -0.033 0.000 2.427 68 S HA 0.531 5.002 4.470 0.001 0.000 0.224 68 S C 1.676 176.270 174.600 -0.012 0.000 1.047 68 S CA 0.575 58.764 58.200 -0.020 0.000 0.953 68 S CB -0.294 62.893 63.200 -0.022 0.000 0.824 68 S HN 1.274 nan 8.310 nan 0.000 0.502 69 G N 1.090 109.883 108.800 -0.010 0.000 2.551 69 G HA2 -0.128 3.832 3.960 0.001 0.000 0.186 69 G HA3 -0.128 3.832 3.960 0.001 0.000 0.186 69 G C 0.103 174.999 174.900 -0.006 0.000 1.002 69 G CA -0.207 44.890 45.100 -0.004 0.000 0.723 69 G HN 0.651 nan 8.290 nan 0.000 0.481 70 R N 2.394 122.889 120.500 -0.007 0.000 2.491 70 R HA 0.426 4.767 4.340 0.001 0.000 0.283 70 R C -2.057 174.248 176.300 0.009 0.000 1.072 70 R CA -1.031 55.065 56.100 -0.006 0.000 1.048 70 R CB 0.474 30.773 30.300 -0.002 0.000 0.983 70 R HN 0.115 nan 8.270 nan 0.000 0.450 71 P HA -0.108 nan 4.420 nan 0.000 0.265 71 P C -1.541 175.787 177.300 0.046 0.000 1.193 71 P CA 0.294 63.372 63.100 -0.037 0.000 0.765 71 P CB 0.332 31.943 31.700 -0.148 0.000 0.823 72 Y N 4.380 124.640 120.300 -0.067 0.000 2.353 72 Y HA 0.328 4.878 4.550 0.000 0.000 0.340 72 Y C -0.407 175.501 175.900 0.014 0.000 0.972 72 Y CA -0.987 57.114 58.100 0.001 0.000 1.157 72 Y CB 0.517 39.015 38.460 0.064 0.000 1.157 72 Y HN 0.257 nan 8.280 nan 0.000 0.495 73 N N 8.082 126.575 118.700 -0.345 0.000 2.524 73 N HA 0.182 4.922 4.740 0.001 0.000 0.261 73 N C -1.048 174.117 175.510 -0.575 0.000 0.998 73 N CA -0.386 52.389 53.050 -0.458 0.000 0.915 73 N CB 0.938 39.277 38.487 -0.246 0.000 1.187 73 N HN 0.671 nan 8.380 nan 0.000 0.507 74 W N 1.466 122.355 121.300 -0.686 0.000 2.509 74 W HA 0.569 5.229 4.660 0.000 0.000 0.351 74 W C -0.175 176.174 176.519 -0.283 0.000 1.107 74 W CA -0.764 56.233 57.345 -0.579 0.000 1.264 74 W CB 0.687 29.676 29.460 -0.785 0.000 1.312 74 W HN -0.010 nan 8.180 nan 0.000 0.608 75 R N 2.394 122.951 120.500 0.094 0.000 2.265 75 R HA 0.087 4.427 4.340 0.001 0.000 0.319 75 R C 1.045 177.473 176.300 0.213 0.000 1.006 75 R CA -0.650 55.453 56.100 0.006 0.000 0.880 75 R CB 0.785 31.032 30.300 -0.087 0.000 1.077 75 R HN 0.771 nan 8.270 nan 0.000 0.454 76 Y N 0.923 121.372 120.300 0.248 0.000 2.315 76 Y HA -0.174 4.377 4.550 0.002 0.000 0.288 76 Y C 1.636 177.597 175.900 0.102 0.000 1.154 76 Y CA 1.288 59.554 58.100 0.277 0.000 1.229 76 Y CB -0.159 38.419 38.460 0.196 0.000 0.980 76 Y HN 0.562 nan 8.280 nan 0.000 0.540 77 A N 1.381 124.209 122.820 0.013 0.000 2.015 77 A HA -0.132 4.188 4.320 0.001 0.000 0.219 77 A C 2.333 179.958 177.584 0.069 0.000 1.163 77 A CA 1.138 53.213 52.037 0.063 0.000 0.646 77 A CB -0.797 18.116 19.000 -0.145 0.000 0.806 77 A HN 0.567 nan 8.150 nan 0.000 0.448 78 R N -1.088 119.445 120.500 0.055 0.000 2.200 78 R HA 0.055 4.395 4.340 0.001 0.000 0.234 78 R C 0.508 176.843 176.300 0.059 0.000 1.127 78 R CA 0.975 57.106 56.100 0.052 0.000 0.989 78 R CB -0.220 30.116 30.300 0.060 0.000 0.869 78 R HN 0.631 nan 8.270 nan 0.000 0.459 79 A N -0.747 122.116 122.820 0.072 0.000 2.343 79 A HA 0.175 4.495 4.320 0.001 0.000 0.296 79 A C -1.890 175.719 177.584 0.042 0.000 1.020 79 A CA -0.888 51.186 52.037 0.062 0.000 0.579 79 A CB 0.337 19.375 19.000 0.063 0.000 1.441 79 A HN 0.111 nan 8.150 nan 0.000 0.552 80 D N 2.466 122.893 120.400 0.044 0.000 2.339 80 D HA 0.327 4.968 4.640 0.001 0.000 0.241 80 D C -0.755 175.491 176.300 -0.089 0.000 1.183 80 D CA 0.122 54.120 54.000 -0.003 0.000 0.859 80 D CB 0.438 41.331 40.800 0.154 0.000 1.067 80 D HN 0.411 nan 8.370 nan 0.000 0.484 81 N N 2.935 121.445 118.700 -0.317 0.000 2.422 81 N HA 0.297 5.037 4.740 0.001 0.000 0.266 81 N C -0.588 174.698 175.510 -0.373 0.000 1.007 81 N CA -0.337 52.470 53.050 -0.405 0.000 0.941 81 N CB 1.342 39.349 38.487 -0.800 0.000 1.115 81 N HN 0.291 nan 8.380 nan 0.000 0.492 82 W N 1.541 122.846 121.300 0.008 0.000 2.936 82 W HA 0.520 5.181 4.660 0.002 0.000 0.338 82 W C -0.678 175.667 176.519 -0.290 0.000 1.121 82 W CA -0.887 56.447 57.345 -0.019 0.000 1.209 82 W CB 1.543 30.968 29.460 -0.059 0.000 1.420 82 W HN 0.224 nan 8.180 nan 0.000 0.516 83 L N 3.727 124.870 121.223 -0.133 0.000 2.439 83 L HA 0.543 4.883 4.340 0.001 0.000 0.270 83 L C -0.663 176.214 176.870 0.012 0.000 0.972 83 L CA -0.566 54.062 54.840 -0.353 0.000 0.836 83 L CB 1.260 42.753 42.059 -0.942 0.000 1.255 83 L HN 0.524 nan 8.230 nan 0.000 0.404 84 E N 4.630 124.824 120.200 -0.009 0.000 2.317 84 E HA 0.921 5.272 4.350 0.001 0.000 0.270 84 E C -1.585 174.902 176.600 -0.189 0.000 0.885 84 E CA -1.154 55.207 56.400 -0.064 0.000 0.760 84 E CB 2.434 32.098 29.700 -0.060 0.000 1.227 84 E HN 0.746 nan 8.360 nan 0.000 0.434 85 A N 1.569 124.140 122.820 -0.416 0.000 2.610 85 A HA 0.710 5.030 4.320 0.001 0.000 0.291 85 A C -1.147 176.147 177.584 -0.484 0.000 1.086 85 A CA -0.713 51.050 52.037 -0.457 0.000 0.677 85 A CB 2.230 20.844 19.000 -0.643 0.000 1.278 85 A HN 0.495 nan 8.150 nan 0.000 0.414 86 T N 1.323 115.639 114.554 -0.396 0.000 2.881 86 T HA 0.702 5.052 4.350 0.001 0.000 0.290 86 T C -0.613 173.744 174.700 -0.571 0.000 1.000 86 T CA -0.125 61.722 62.100 -0.421 0.000 0.978 86 T CB 0.808 69.534 68.868 -0.237 0.000 0.997 86 T HN 1.438 nan 8.240 nan 0.000 0.443 87 L N 0.627 121.353 121.223 -0.827 0.000 2.892 87 L HA 0.880 5.220 4.340 0.001 0.000 0.269 87 L C -1.691 174.706 176.870 -0.789 0.000 1.058 87 L CA -1.580 52.739 54.840 -0.868 0.000 0.923 87 L CB 2.205 43.405 42.059 -1.431 0.000 1.518 87 L HN 0.702 nan 8.230 nan 0.000 0.402 88 R N 0.690 120.915 120.500 -0.458 0.000 2.651 88 R HA 0.695 5.035 4.340 0.001 0.000 0.278 88 R C -1.590 174.628 176.300 -0.136 0.000 1.010 88 R CA -0.894 55.084 56.100 -0.204 0.000 0.896 88 R CB 2.004 32.246 30.300 -0.097 0.000 1.211 88 R HN 0.500 nan 8.270 nan 0.000 0.456 89 I N 2.655 123.163 120.570 -0.104 0.000 2.371 89 I HA 0.139 4.310 4.170 0.001 0.000 0.290 89 I C 0.581 176.674 176.117 -0.039 0.000 1.028 89 I CA -0.264 60.941 61.300 -0.158 0.000 1.345 89 I CB 1.292 38.980 38.000 -0.521 0.000 1.407 89 I HN 0.893 nan 8.210 nan 0.000 0.501 90 E N 3.913 124.126 120.200 0.022 0.000 2.431 90 E HA 0.444 4.794 4.350 0.001 0.000 0.200 90 E C 0.010 176.660 176.600 0.082 0.000 0.995 90 E CA 0.072 56.503 56.400 0.051 0.000 0.915 90 E CB 0.812 30.546 29.700 0.057 0.000 0.930 90 E HN 0.752 nan 8.360 nan 0.000 0.496 91 A N 0.271 123.158 122.820 0.111 0.000 2.594 91 A HA 0.546 4.867 4.320 0.001 0.000 0.296 91 A C -1.290 176.391 177.584 0.162 0.000 1.056 91 A CA -0.756 51.369 52.037 0.145 0.000 0.693 91 A CB 0.999 20.110 19.000 0.184 0.000 1.278 91 A HN 0.135 nan 8.150 nan 0.000 0.408 92 V N -1.451 118.558 119.914 0.157 0.000 3.102 92 V HA 0.947 5.068 4.120 0.001 0.000 0.312 92 V C -3.082 173.085 176.094 0.121 0.000 1.135 92 V CA -2.297 60.091 62.300 0.146 0.000 1.022 92 V CB 1.396 33.319 31.823 0.167 0.000 1.056 92 V HN 0.694 nan 8.190 nan 0.000 0.436 93 P HA 0.441 nan 4.420 nan 0.000 0.289 93 P C 0.840 178.172 177.300 0.053 0.000 1.299 93 P CA -0.269 62.873 63.100 0.070 0.000 0.766 93 P CB 0.680 32.403 31.700 0.037 0.000 1.226 94 S N -1.030 114.699 115.700 0.047 0.000 2.400 94 S HA -0.127 4.343 4.470 0.001 0.000 0.232 94 S C 1.722 176.330 174.600 0.014 0.000 1.025 94 S CA 1.744 59.965 58.200 0.035 0.000 0.993 94 S CB -1.168 62.055 63.200 0.038 0.000 0.808 94 S HN 0.534 nan 8.310 nan 0.000 0.478 95 T N 1.600 116.153 114.554 -0.002 0.000 2.962 95 T HA -0.023 4.328 4.350 0.001 0.000 0.270 95 T C 0.601 175.279 174.700 -0.038 0.000 1.088 95 T CA 0.497 62.578 62.100 -0.032 0.000 1.127 95 T CB -0.149 68.673 68.868 -0.076 0.000 0.883 95 T HN 0.272 nan 8.240 nan 0.000 0.493 96 R N 0.235 120.728 120.500 -0.012 0.000 3.875 96 R HA -0.131 4.209 4.340 0.001 0.000 0.321 96 R C -0.266 176.018 176.300 -0.025 0.000 1.196 96 R CA 0.683 56.782 56.100 -0.002 0.000 0.868 96 R CB -2.198 28.087 30.300 -0.024 0.000 1.333 96 R HN 0.460 nan 8.270 nan 0.000 0.522 97 R N -0.172 120.303 120.500 -0.042 0.000 2.574 97 R HA 0.679 5.019 4.340 0.001 0.000 0.288 97 R C -0.165 176.090 176.300 -0.075 0.000 1.004 97 R CA -0.530 55.528 56.100 -0.071 0.000 0.895 97 R CB 1.795 32.012 30.300 -0.138 0.000 1.191 97 R HN -0.023 nan 8.270 nan 0.000 0.444 98 M N 3.469 123.064 119.600 -0.009 0.000 2.470 98 M HA 0.448 4.928 4.480 0.001 0.000 0.285 98 M C -1.081 175.231 176.300 0.020 0.000 1.213 98 M CA -1.061 54.231 55.300 -0.013 0.000 0.901 98 M CB 2.395 35.040 32.600 0.075 0.000 1.718 98 M HN 0.260 nan 8.290 nan 0.000 0.469 99 I N 3.746 124.315 120.570 -0.002 0.000 2.365 99 I HA 0.271 4.441 4.170 0.001 0.000 0.291 99 I C 0.931 177.121 176.117 0.121 0.000 1.004 99 I CA -0.095 61.242 61.300 0.062 0.000 1.311 99 I CB 1.102 39.171 38.000 0.116 0.000 1.401 99 I HN 0.794 nan 8.210 nan 0.000 0.491 100 I N 2.049 122.692 120.570 0.121 0.000 4.082 100 I HA 0.601 4.772 4.170 0.001 0.000 0.337 100 I C 0.526 176.776 176.117 0.222 0.000 1.352 100 I CA -0.086 61.335 61.300 0.201 0.000 1.097 100 I CB 0.901 39.058 38.000 0.262 0.000 1.048 100 I HN 0.533 nan 8.210 nan 0.000 0.393 101 G N 1.229 110.077 108.800 0.081 0.000 2.556 101 G HA2 0.601 4.561 3.960 0.001 0.000 0.294 101 G HA3 0.601 4.561 3.960 0.001 0.000 0.294 101 G C -1.913 173.032 174.900 0.075 0.000 1.516 101 G CA -0.523 44.635 45.100 0.096 0.000 0.824 101 G HN 0.254 nan 8.290 nan 0.000 0.535 102 Q N -0.392 119.513 119.800 0.175 0.000 2.575 102 Q HA 0.558 4.899 4.340 0.001 0.000 0.290 102 Q C -1.378 174.770 176.000 0.247 0.000 0.963 102 Q CA -0.944 54.949 55.803 0.149 0.000 0.783 102 Q CB 2.914 31.731 28.738 0.131 0.000 1.467 102 Q HN 0.478 nan 8.270 nan 0.000 0.402 103 I N 1.444 122.075 120.570 0.102 0.000 2.466 103 I HA 0.321 4.492 4.170 0.001 0.000 0.279 103 I C -0.792 175.185 176.117 -0.233 0.000 1.033 103 I CA -0.367 60.952 61.300 0.031 0.000 1.123 103 I CB 1.065 39.068 38.000 0.005 0.000 1.237 103 I HN 0.593 nan 8.210 nan 0.000 0.460 104 H N 3.471 122.209 119.070 -0.553 0.000 2.517 104 H HA 0.515 5.071 4.556 0.001 0.000 0.346 104 H C -0.329 174.608 175.328 -0.652 0.000 1.222 104 H CA -0.027 55.602 56.048 -0.699 0.000 1.314 104 H CB 1.721 30.805 29.762 -1.129 0.000 1.609 104 H HN 0.465 nan 8.280 nan 0.000 0.571 105 S N 0.030 115.712 115.700 -0.030 0.000 2.513 105 S HA 0.108 4.579 4.470 0.001 0.000 0.299 105 S C -0.006 174.808 174.600 0.358 0.000 1.087 105 S CA -0.685 57.597 58.200 0.138 0.000 1.012 105 S CB 0.832 64.172 63.200 0.234 0.000 1.044 105 S HN 0.809 nan 8.310 nan 0.000 0.485 106 D N 2.555 123.103 120.400 0.246 0.000 2.355 106 D HA 0.157 4.797 4.640 0.001 0.000 0.218 106 D C 1.339 177.703 176.300 0.106 0.000 1.004 106 D CA 0.757 54.866 54.000 0.183 0.000 0.880 106 D CB -0.631 40.199 40.800 0.051 0.000 0.911 106 D HN 1.017 nan 8.370 nan 0.000 0.528 107 G N 0.481 109.338 108.800 0.095 0.000 2.179 107 G HA2 -0.378 3.582 3.960 0.001 0.000 0.257 107 G HA3 -0.378 3.582 3.960 0.001 0.000 0.257 107 G C 1.206 176.112 174.900 0.010 0.000 1.010 107 G CA 1.084 46.210 45.100 0.044 0.000 0.736 107 G HN 0.650 nan 8.290 nan 0.000 0.513 108 S N -0.685 115.019 115.700 0.007 0.000 2.387 108 S HA -0.104 4.366 4.470 0.001 0.000 0.230 108 S C 1.182 175.771 174.600 -0.017 0.000 1.035 108 S CA 1.502 59.697 58.200 -0.008 0.000 1.014 108 S CB 0.021 63.214 63.200 -0.012 0.000 0.836 108 S HN 0.488 nan 8.310 nan 0.000 0.466 109 N N 1.602 120.291 118.700 -0.018 0.000 2.642 109 N HA 0.320 5.061 4.740 0.001 0.000 0.308 109 N C -1.135 174.336 175.510 -0.065 0.000 1.914 109 N CA 0.227 53.254 53.050 -0.038 0.000 0.893 109 N CB 1.370 39.847 38.487 -0.015 0.000 1.322 109 N HN 0.608 nan 8.380 nan 0.000 0.490 110 S N -3.235 112.427 115.700 -0.064 0.000 2.552 110 S HA 0.424 4.895 4.470 0.001 0.000 0.272 110 S C 0.901 175.468 174.600 -0.055 0.000 1.150 110 S CA -0.667 57.483 58.200 -0.083 0.000 0.849 110 S CB 1.046 64.172 63.200 -0.124 0.000 1.113 110 S HN 0.049 nan 8.310 nan 0.000 0.458 111 G N 0.334 109.101 108.800 -0.055 0.000 2.471 111 G HA2 0.179 4.140 3.960 0.001 0.000 0.219 111 G HA3 0.179 4.140 3.960 0.001 0.000 0.219 111 G C 0.426 175.315 174.900 -0.019 0.000 1.125 111 G CA 1.132 46.211 45.100 -0.035 0.000 0.775 111 G HN 1.029 nan 8.290 nan 0.000 0.548 112 Q N -1.762 118.027 119.800 -0.019 0.000 2.451 112 Q HA 0.718 5.059 4.340 0.001 0.000 0.281 112 Q C -1.343 174.675 176.000 0.030 0.000 1.099 112 Q CA -1.071 54.737 55.803 0.009 0.000 0.806 112 Q CB 2.233 30.977 28.738 0.010 0.000 1.419 112 Q HN -0.000 nan 8.270 nan 0.000 0.427 113 A N 1.260 124.128 122.820 0.080 0.000 2.937 113 A HA 0.717 5.037 4.320 0.001 0.000 0.338 113 A C -0.580 177.126 177.584 0.202 0.000 1.273 113 A CA -0.170 51.956 52.037 0.148 0.000 0.937 113 A CB -0.075 19.029 19.000 0.173 0.000 1.133 113 A HN 0.767 nan 8.150 nan 0.000 0.491 114 A N 2.829 125.702 122.820 0.089 0.000 2.311 114 A HA 0.937 5.257 4.320 0.001 0.000 0.334 114 A C -2.777 174.657 177.584 -0.250 0.000 1.139 114 A CA -2.008 50.012 52.037 -0.029 0.000 0.830 114 A CB 0.745 19.765 19.000 0.034 0.000 1.234 114 A HN 0.471 nan 8.150 nan 0.000 0.483 115 P HA 0.110 nan 4.420 nan 0.000 0.279 115 P C 0.735 177.901 177.300 -0.223 0.000 1.239 115 P CA -0.324 62.428 63.100 -0.579 0.000 0.789 115 P CB 1.173 32.543 31.700 -0.550 0.000 0.933 116 L N 2.977 123.985 121.223 -0.357 0.000 2.027 116 L HA 0.018 4.358 4.340 0.001 0.000 0.206 116 L C 0.707 177.369 176.870 -0.347 0.000 1.074 116 L CA 1.639 56.093 54.840 -0.644 0.000 0.745 116 L CB 0.148 41.594 42.059 -1.022 0.000 0.898 116 L HN 0.203 nan 8.230 nan 0.000 0.433 117 V N 0.072 119.841 119.914 -0.241 0.000 2.932 117 V HA 0.366 4.487 4.120 0.001 0.000 0.307 117 V C -1.417 174.637 176.094 -0.066 0.000 1.147 117 V CA -0.773 61.450 62.300 -0.128 0.000 0.951 117 V CB 2.161 33.912 31.823 -0.119 0.000 1.031 117 V HN 0.132 nan 8.190 nan 0.000 0.426 118 K N 5.531 125.911 120.400 -0.033 0.000 2.413 118 K HA 0.558 4.878 4.320 0.001 0.000 0.257 118 K C -1.506 175.082 176.600 -0.020 0.000 0.946 118 K CA -0.746 55.539 56.287 -0.003 0.000 0.823 118 K CB 2.089 34.600 32.500 0.019 0.000 1.109 118 K HN 0.476 nan 8.250 nan 0.000 0.427 119 L N 4.245 125.441 121.223 -0.045 0.000 2.278 119 L HA 0.319 4.659 4.340 0.001 0.000 0.287 119 L C -1.068 175.782 176.870 -0.034 0.000 1.072 119 L CA -0.429 54.355 54.840 -0.092 0.000 0.819 119 L CB 0.680 42.573 42.059 -0.277 0.000 1.176 119 L HN 0.483 nan 8.230 nan 0.000 0.435 120 L N 5.634 126.846 121.223 -0.018 0.000 2.341 120 L HA 0.459 4.799 4.340 0.001 0.000 0.278 120 L C -1.409 175.479 176.870 0.029 0.000 1.005 120 L CA -0.363 54.478 54.840 0.002 0.000 0.818 120 L CB 1.370 43.405 42.059 -0.040 0.000 1.259 120 L HN 0.516 nan 8.230 nan 0.000 0.418 121 Y N 4.337 124.608 120.300 -0.049 0.000 2.331 121 Y HA 0.577 5.126 4.550 -0.001 0.000 0.338 121 Y C -0.643 175.220 175.900 -0.062 0.000 0.992 121 Y CA -0.129 57.935 58.100 -0.061 0.000 1.121 121 Y CB 1.097 39.556 38.460 -0.002 0.000 1.184 121 Y HN 0.764 nan 8.280 nan 0.000 0.469 122 Q N 6.282 125.695 119.800 -0.644 0.000 2.323 122 Q HA 0.476 4.816 4.340 0.001 0.000 0.271 122 Q C -2.334 173.309 176.000 -0.594 0.000 1.048 122 Q CA -1.138 54.397 55.803 -0.447 0.000 0.792 122 Q CB 1.857 30.439 28.738 -0.261 0.000 1.280 122 Q HN 0.826 nan 8.270 nan 0.000 0.441 123 L N 4.427 125.449 121.223 -0.335 0.000 2.277 123 L HA 0.493 4.833 4.340 0.001 0.000 0.284 123 L C -1.115 175.685 176.870 -0.117 0.000 1.028 123 L CA -0.026 54.686 54.840 -0.212 0.000 0.835 123 L CB 0.930 42.977 42.059 -0.020 0.000 1.215 123 L HN 0.592 nan 8.230 nan 0.000 0.425 124 R N 6.160 126.589 120.500 -0.119 0.000 2.204 124 R HA 0.564 4.905 4.340 0.001 0.000 0.341 124 R C 0.021 176.291 176.300 -0.050 0.000 1.035 124 R CA -0.591 55.463 56.100 -0.077 0.000 0.887 124 R CB 0.635 30.885 30.300 -0.085 0.000 1.114 124 R HN 0.752 nan 8.270 nan 0.000 0.473 125 L N 0.915 122.121 121.223 -0.029 0.000 6.267 125 L HA -0.421 3.920 4.340 0.001 0.000 0.053 125 L C 0.979 177.846 176.870 -0.006 0.000 2.435 125 L CA 1.757 56.589 54.840 -0.013 0.000 1.548 125 L CB -0.786 41.264 42.059 -0.015 0.000 2.870 125 L HN 0.718 nan 8.230 nan 0.000 1.048 126 D N -0.197 120.201 120.400 -0.004 0.000 2.363 126 D HA 0.080 4.720 4.640 0.001 0.000 0.214 126 D C 0.550 176.850 176.300 -0.000 0.000 1.093 126 D CA 0.115 54.120 54.000 0.010 0.000 0.837 126 D CB 0.177 40.986 40.800 0.015 0.000 0.948 126 D HN 0.443 nan 8.370 nan 0.000 0.507 127 Q N 1.453 121.236 119.800 -0.029 0.000 2.377 127 Q HA 0.481 4.822 4.340 0.001 0.000 0.249 127 Q C -0.197 175.737 176.000 -0.111 0.000 1.005 127 Q CA -0.365 55.406 55.803 -0.053 0.000 0.912 127 Q CB 1.050 29.754 28.738 -0.057 0.000 1.223 127 Q HN 0.155 nan 8.270 nan 0.000 0.459 128 G N 3.782 112.513 108.800 -0.116 0.000 2.367 128 G HA2 0.552 4.513 3.960 0.001 0.000 0.314 128 G HA3 0.552 4.513 3.960 0.001 0.000 0.314 128 G C -1.158 173.549 174.900 -0.322 0.000 1.130 128 G CA -0.707 44.217 45.100 -0.293 0.000 0.864 128 G HN 0.688 nan 8.290 nan 0.000 0.486 129 R N 0.856 121.060 120.500 -0.493 0.000 2.771 129 R HA 0.651 4.991 4.340 0.001 0.000 0.274 129 R C -1.822 174.265 176.300 -0.354 0.000 0.987 129 R CA -0.613 55.289 56.100 -0.331 0.000 0.908 129 R CB 2.349 32.509 30.300 -0.233 0.000 1.213 129 R HN 0.350 nan 8.270 nan 0.000 0.468 130 V N 3.475 123.259 119.914 -0.217 0.000 2.444 130 V HA 0.369 4.489 4.120 0.001 0.000 0.294 130 V C -0.724 175.321 176.094 -0.082 0.000 1.022 130 V CA -0.680 61.536 62.300 -0.140 0.000 0.850 130 V CB 1.627 33.368 31.823 -0.138 0.000 0.992 130 V HN 0.793 nan 8.190 nan 0.000 0.426 131 Q N 2.479 122.242 119.800 -0.061 0.000 2.348 131 Q HA 0.845 5.186 4.340 0.001 0.000 0.271 131 Q C -0.509 175.492 176.000 0.000 0.000 1.067 131 Q CA -0.784 55.005 55.803 -0.023 0.000 0.839 131 Q CB 2.708 31.422 28.738 -0.039 0.000 1.354 131 Q HN 0.855 nan 8.270 nan 0.000 0.447 132 A N 2.439 125.290 122.820 0.052 0.000 2.267 132 A HA 0.510 4.831 4.320 0.001 0.000 0.315 132 A C -0.783 176.867 177.584 0.110 0.000 1.297 132 A CA -0.604 51.464 52.037 0.051 0.000 0.865 132 A CB 0.210 19.232 19.000 0.037 0.000 1.165 132 A HN 0.668 nan 8.150 nan 0.000 0.513 133 L N 4.054 125.308 121.223 0.052 0.000 2.282 133 L HA 0.336 4.676 4.340 0.001 0.000 0.287 133 L C -0.599 176.305 176.870 0.056 0.000 1.075 133 L CA -0.549 54.325 54.840 0.057 0.000 0.839 133 L CB 0.800 42.867 42.059 0.012 0.000 1.219 133 L HN 0.390 nan 8.230 nan 0.000 0.434 134 V N 3.852 123.840 119.914 0.122 0.000 2.472 134 V HA 0.355 4.476 4.120 0.001 0.000 0.290 134 V C 0.318 176.472 176.094 0.099 0.000 1.037 134 V CA -0.668 61.673 62.300 0.070 0.000 0.908 134 V CB 1.882 33.744 31.823 0.065 0.000 0.985 134 V HN 0.692 nan 8.190 nan 0.000 0.454 135 R N 2.534 123.084 120.500 0.083 0.000 2.215 135 R HA 0.265 4.605 4.340 0.001 0.000 0.336 135 R C 1.024 177.523 176.300 0.331 0.000 0.996 135 R CA -0.365 55.855 56.100 0.200 0.000 0.847 135 R CB 0.886 31.346 30.300 0.267 0.000 1.127 135 R HN 0.844 nan 8.270 nan 0.000 0.465 136 E N 4.021 124.378 120.200 0.263 0.000 2.049 136 E HA -0.168 4.182 4.350 0.001 0.000 0.198 136 E C -0.357 176.498 176.600 0.424 0.000 1.007 136 E CA 1.733 58.305 56.400 0.286 0.000 0.809 136 E CB 0.315 30.115 29.700 0.167 0.000 0.749 136 E HN 0.550 nan 8.360 nan 0.000 0.450 137 R N -1.217 119.421 120.500 0.229 0.000 2.686 137 R HA 0.274 4.615 4.340 0.001 0.000 0.286 137 R C -2.143 174.000 176.300 -0.262 0.000 0.969 137 R CA -1.983 54.069 56.100 -0.081 0.000 0.898 137 R CB 1.613 31.859 30.300 -0.091 0.000 1.183 137 R HN -0.074 nan 8.270 nan 0.000 0.456 138 P HA -0.267 nan 4.420 nan 0.000 0.217 138 P C 0.496 177.630 177.300 -0.276 0.000 1.148 138 P CA 1.483 64.118 63.100 -0.776 0.000 0.834 138 P CB 0.173 31.322 31.700 -0.919 0.000 0.783 139 D N -1.897 118.372 120.400 -0.219 0.000 2.277 139 D HA -0.076 4.564 4.640 0.001 0.000 0.208 139 D C 0.003 176.271 176.300 -0.052 0.000 0.962 139 D CA 0.450 54.383 54.000 -0.112 0.000 0.865 139 D CB -0.714 40.025 40.800 -0.102 0.000 0.939 139 D HN 0.107 nan 8.370 nan 0.000 0.510 140 D N 0.796 121.177 120.400 -0.031 0.000 2.488 140 D HA 0.170 4.810 4.640 0.001 0.000 0.238 140 D C 1.427 177.740 176.300 0.021 0.000 1.138 140 D CA 0.332 54.338 54.000 0.009 0.000 0.873 140 D CB 1.318 42.144 40.800 0.044 0.000 1.183 140 D HN 0.223 nan 8.370 nan 0.000 0.458 141 G N 1.458 110.269 108.800 0.018 0.000 2.683 141 G HA2 0.240 4.201 3.960 0.001 0.000 0.213 141 G HA3 0.240 4.201 3.960 0.001 0.000 0.213 141 G C 0.716 175.633 174.900 0.028 0.000 1.142 141 G CA 0.267 45.380 45.100 0.022 0.000 0.793 141 G HN 0.537 nan 8.290 nan 0.000 0.534 142 G N -0.978 107.840 108.800 0.030 0.000 2.735 142 G HA2 0.599 4.560 3.960 0.001 0.000 0.301 142 G HA3 0.599 4.560 3.960 0.001 0.000 0.301 142 G C -0.518 174.407 174.900 0.042 0.000 1.279 142 G CA 0.168 45.285 45.100 0.028 0.000 1.019 142 G HN 0.494 nan 8.290 nan 0.000 0.497 143 T N -2.546 112.028 114.554 0.033 0.000 2.804 143 T HA 0.717 5.067 4.350 0.001 0.000 0.290 143 T C -0.763 173.949 174.700 0.020 0.000 1.099 143 T CA -0.993 61.136 62.100 0.048 0.000 1.011 143 T CB 1.979 70.874 68.868 0.046 0.000 1.291 143 T HN 0.525 nan 8.240 nan 0.000 0.523 144 R N 0.279 120.803 120.500 0.040 0.000 2.437 144 R HA 0.710 5.051 4.340 0.001 0.000 0.310 144 R C -0.628 175.591 176.300 -0.134 0.000 0.955 144 R CA -0.857 55.200 56.100 -0.071 0.000 0.851 144 R CB 1.998 32.276 30.300 -0.036 0.000 1.161 144 R HN 0.884 nan 8.270 nan 0.000 0.446 145 A N 3.551 126.218 122.820 -0.256 0.000 2.328 145 A HA 0.497 4.817 4.320 0.001 0.000 0.284 145 A C -1.145 176.205 177.584 -0.391 0.000 1.160 145 A CA -0.224 51.697 52.037 -0.193 0.000 0.818 145 A CB 0.211 19.131 19.000 -0.132 0.000 1.087 145 A HN 0.648 nan 8.150 nan 0.000 0.504 146 Y N 0.677 120.956 120.300 -0.035 0.000 2.361 146 Y HA 0.391 4.941 4.550 -0.000 0.000 0.337 146 Y C 0.561 176.437 175.900 -0.040 0.000 0.965 146 Y CA -0.490 57.591 58.100 -0.032 0.000 1.091 146 Y CB 2.182 40.627 38.460 -0.025 0.000 1.182 146 Y HN 0.571 nan 8.280 nan 0.000 0.450 147 T N 4.921 119.521 114.554 0.077 0.000 2.749 147 T HA 0.260 4.611 4.350 0.001 0.000 0.295 147 T C 1.130 175.853 174.700 0.038 0.000 0.936 147 T CA -0.221 61.892 62.100 0.021 0.000 1.060 147 T CB 0.379 69.235 68.868 -0.020 0.000 0.904 147 T HN 0.629 nan 8.240 nan 0.000 0.500 148 L N 2.344 123.579 121.223 0.020 0.000 2.408 148 L HA 0.435 4.775 4.340 0.001 0.000 0.215 148 L C 0.391 177.263 176.870 0.004 0.000 1.081 148 L CA 0.319 55.173 54.840 0.023 0.000 0.840 148 L CB 0.145 42.222 42.059 0.030 0.000 1.002 148 L HN 0.508 nan 8.230 nan 0.000 0.468 149 M N -1.079 118.503 119.600 -0.029 0.000 2.426 149 M HA 0.381 4.862 4.480 0.001 0.000 0.289 149 M C -2.191 174.058 176.300 -0.085 0.000 1.168 149 M CA -0.331 54.941 55.300 -0.046 0.000 0.933 149 M CB 2.076 34.650 32.600 -0.043 0.000 1.750 149 M HN -0.195 nan 8.290 nan 0.000 0.494 150 D N 1.165 121.522 120.400 -0.071 0.000 2.553 150 D HA 0.754 5.394 4.640 0.001 0.000 0.249 150 D C 0.080 176.339 176.300 -0.068 0.000 1.062 150 D CA 0.694 54.642 54.000 -0.086 0.000 1.085 150 D CB 2.239 42.999 40.800 -0.068 0.000 1.350 150 D HN 1.073 nan 8.370 nan 0.000 0.575 151 G N 0.718 109.479 108.800 -0.065 0.000 2.246 151 G HA2 -0.223 3.738 3.960 0.001 0.000 0.273 151 G HA3 -0.223 3.738 3.960 0.001 0.000 0.273 151 G C 0.054 174.943 174.900 -0.018 0.000 1.055 151 G CA 0.088 45.166 45.100 -0.035 0.000 0.851 151 G HN 0.382 nan 8.290 nan 0.000 0.500 152 I N 1.187 121.740 120.570 -0.027 0.000 2.361 152 I HA 0.261 4.431 4.170 0.001 0.000 0.282 152 I C -2.011 174.176 176.117 0.116 0.000 1.075 152 I CA -2.297 59.020 61.300 0.029 0.000 1.205 152 I CB 1.461 39.431 38.000 -0.051 0.000 1.406 152 I HN -0.082 nan 8.210 nan 0.000 0.481 153 P HA 0.199 nan 4.420 nan 0.000 0.276 153 P C -0.224 177.169 177.300 0.154 0.000 1.261 153 P CA -0.543 62.627 63.100 0.116 0.000 0.800 153 P CB 0.679 32.420 31.700 0.069 0.000 1.066 154 L N 0.593 121.901 121.223 0.142 0.000 2.490 154 L HA 0.169 4.509 4.340 0.001 0.000 0.274 154 L C 1.760 178.673 176.870 0.073 0.000 1.201 154 L CA 1.172 56.078 54.840 0.110 0.000 0.869 154 L CB -0.903 41.214 42.059 0.096 0.000 1.123 154 L HN 0.840 nan 8.230 nan 0.000 0.484 155 G N 2.218 111.049 108.800 0.051 0.000 2.253 155 G HA2 -0.312 3.648 3.960 0.001 0.000 0.251 155 G HA3 -0.312 3.648 3.960 0.001 0.000 0.251 155 G C 0.210 175.136 174.900 0.044 0.000 0.998 155 G CA 0.263 45.384 45.100 0.036 0.000 0.621 155 G HN 0.612 nan 8.290 nan 0.000 0.524 156 Q N 2.612 122.460 119.800 0.081 0.000 2.294 156 Q HA 0.555 4.895 4.340 0.001 0.000 0.257 156 Q C -1.911 174.178 176.000 0.148 0.000 0.955 156 Q CA -2.271 53.592 55.803 0.099 0.000 0.936 156 Q CB 1.206 30.011 28.738 0.111 0.000 1.188 156 Q HN 0.369 nan 8.270 nan 0.000 0.420 157 P HA 0.227 nan 4.420 nan 0.000 0.272 157 P C -1.073 176.317 177.300 0.148 0.000 1.230 157 P CA -0.125 62.982 63.100 0.011 0.000 0.788 157 P CB 0.369 32.037 31.700 -0.054 0.000 0.949 158 F N -1.971 117.943 119.950 -0.059 0.000 2.693 158 F HA 0.615 5.140 4.527 -0.003 0.000 0.309 158 F C -1.115 174.654 175.800 -0.051 0.000 1.129 158 F CA -1.096 56.887 58.000 -0.027 0.000 0.948 158 F CB 0.881 39.891 39.000 0.016 0.000 1.315 158 F HN 0.380 nan 8.300 nan 0.000 0.447 159 S N 1.007 116.777 115.700 0.117 0.000 2.607 159 S HA 0.874 5.344 4.470 0.001 0.000 0.303 159 S C -1.324 173.408 174.600 0.220 0.000 1.086 159 S CA -0.543 57.647 58.200 -0.016 0.000 0.995 159 S CB 1.850 65.032 63.200 -0.029 0.000 1.084 159 S HN 1.418 nan 8.310 nan 0.000 0.507 160 Y N -0.749 119.592 120.300 0.067 0.000 2.562 160 Y HA 0.833 5.383 4.550 -0.000 0.000 0.345 160 Y C -1.000 174.955 175.900 0.092 0.000 1.045 160 Y CA -1.384 56.790 58.100 0.124 0.000 1.028 160 Y CB 1.514 40.085 38.460 0.186 0.000 1.297 160 Y HN 0.768 nan 8.280 nan 0.000 0.463 161 R N 3.863 124.633 120.500 0.450 0.000 2.522 161 R HA 0.649 4.990 4.340 0.001 0.000 0.283 161 R C -1.652 174.892 176.300 0.408 0.000 1.074 161 R CA -0.794 55.532 56.100 0.376 0.000 0.925 161 R CB 2.591 33.025 30.300 0.224 0.000 1.205 161 R HN 0.885 nan 8.270 nan 0.000 0.436 162 I N -0.942 119.858 120.570 0.384 0.000 2.619 162 I HA 0.958 5.129 4.170 0.001 0.000 0.292 162 I C -0.344 175.891 176.117 0.196 0.000 1.100 162 I CA -0.799 60.652 61.300 0.252 0.000 1.043 162 I CB 2.560 40.670 38.000 0.183 0.000 1.239 162 I HN 0.676 nan 8.210 nan 0.000 0.420 163 G N 3.782 112.554 108.800 -0.048 0.000 2.506 163 G HA2 0.579 4.539 3.960 0.001 0.000 0.292 163 G HA3 0.579 4.539 3.960 0.001 0.000 0.292 163 G C -1.587 173.041 174.900 -0.453 0.000 1.425 163 G CA -0.405 44.501 45.100 -0.324 0.000 0.788 163 G HN 1.142 nan 8.290 nan 0.000 0.490 164 V N -1.122 118.537 119.914 -0.426 0.000 2.525 164 V HA 0.802 4.923 4.120 0.001 0.000 0.299 164 V C 0.468 176.340 176.094 -0.370 0.000 1.034 164 V CA -0.199 61.888 62.300 -0.354 0.000 0.863 164 V CB 0.630 32.341 31.823 -0.187 0.000 0.999 164 V HN 1.629 nan 8.190 nan 0.000 0.423 165 S N 3.822 119.320 115.700 -0.337 0.000 2.587 165 S HA 0.209 4.679 4.470 0.001 0.000 0.260 165 S C 1.059 175.616 174.600 -0.072 0.000 1.353 165 S CA 0.469 58.560 58.200 -0.180 0.000 0.995 165 S CB 0.686 63.835 63.200 -0.086 0.000 0.912 165 S HN 0.977 nan 8.310 nan 0.000 0.568 166 R N 0.619 121.132 120.500 0.021 0.000 2.193 166 R HA -0.079 4.262 4.340 0.001 0.000 0.229 166 R C 2.012 178.401 176.300 0.148 0.000 1.110 166 R CA 1.585 57.747 56.100 0.104 0.000 0.988 166 R CB -0.533 29.817 30.300 0.082 0.000 0.871 166 R HN 0.837 nan 8.270 nan 0.000 0.458 167 S N -2.012 113.725 115.700 0.062 0.000 2.556 167 S HA 0.223 4.693 4.470 0.001 0.000 0.216 167 S C 1.099 175.690 174.600 -0.015 0.000 0.970 167 S CA 0.081 58.320 58.200 0.065 0.000 0.912 167 S CB 0.865 64.083 63.200 0.029 0.000 0.790 167 S HN 0.478 nan 8.310 nan 0.000 0.504 168 G N 1.112 109.731 108.800 -0.302 0.000 2.130 168 G HA2 -0.172 3.789 3.960 0.001 0.000 0.216 168 G HA3 -0.172 3.789 3.960 0.001 0.000 0.216 168 G C -0.256 174.361 174.900 -0.471 0.000 0.999 168 G CA 0.010 44.607 45.100 -0.838 0.000 0.686 168 G HN 0.532 nan 8.290 nan 0.000 0.515 169 L N 1.329 122.367 121.223 -0.308 0.000 2.260 169 L HA 0.706 5.047 4.340 0.001 0.000 0.289 169 L C 0.246 176.966 176.870 -0.250 0.000 1.057 169 L CA -0.734 53.980 54.840 -0.211 0.000 0.811 169 L CB 0.888 42.880 42.059 -0.112 0.000 1.184 169 L HN 0.245 nan 8.230 nan 0.000 0.429 170 L N 5.170 126.248 121.223 -0.242 0.000 2.331 170 L HA 0.344 4.684 4.340 0.001 0.000 0.278 170 L C -0.285 176.486 176.870 -0.166 0.000 1.106 170 L CA 0.600 55.296 54.840 -0.239 0.000 0.824 170 L CB 1.341 43.249 42.059 -0.252 0.000 1.142 170 L HN 0.640 nan 8.230 nan 0.000 0.443 171 S N 4.385 119.996 115.700 -0.148 0.000 2.647 171 S HA 0.724 5.194 4.470 0.001 0.000 0.300 171 S C -1.019 173.605 174.600 0.040 0.000 1.129 171 S CA -0.603 57.588 58.200 -0.016 0.000 1.029 171 S CB 1.561 64.842 63.200 0.136 0.000 1.007 171 S HN 0.693 nan 8.310 nan 0.000 0.484 172 V N 0.905 120.842 119.914 0.039 0.000 2.638 172 V HA 1.018 5.138 4.120 0.001 0.000 0.306 172 V C -0.426 175.719 176.094 0.086 0.000 1.052 172 V CA -0.680 61.657 62.300 0.063 0.000 0.885 172 V CB 1.281 33.097 31.823 -0.011 0.000 0.999 172 V HN 0.895 nan 8.190 nan 0.000 0.424 173 S N 2.677 118.461 115.700 0.140 0.000 2.579 173 S HA 0.905 5.375 4.470 0.001 0.000 0.272 173 S C -1.237 173.467 174.600 0.173 0.000 1.141 173 S CA -0.773 57.505 58.200 0.130 0.000 0.843 173 S CB 1.977 65.253 63.200 0.127 0.000 1.122 173 S HN 1.326 nan 8.310 nan 0.000 0.468 174 V N 2.082 122.082 119.914 0.145 0.000 2.525 174 V HA 0.524 4.644 4.120 0.001 0.000 0.299 174 V C 0.175 176.356 176.094 0.145 0.000 1.034 174 V CA -0.721 61.695 62.300 0.193 0.000 0.863 174 V CB 0.788 32.693 31.823 0.136 0.000 0.999 174 V HN 1.150 nan 8.190 nan 0.000 0.423 175 N N 3.663 122.463 118.700 0.167 0.000 2.714 175 N HA -0.263 4.477 4.740 0.001 0.000 0.250 175 N C 1.137 176.688 175.510 0.068 0.000 1.117 175 N CA 0.801 53.918 53.050 0.111 0.000 0.719 175 N CB -0.628 37.922 38.487 0.105 0.000 1.081 175 N HN 1.395 nan 8.380 nan 0.000 0.557 176 G N -0.825 108.015 108.800 0.067 0.000 2.258 176 G HA2 -0.324 3.637 3.960 0.001 0.000 0.233 176 G HA3 -0.324 3.637 3.960 0.001 0.000 0.233 176 G C 0.086 175.012 174.900 0.044 0.000 1.006 176 G CA 0.272 45.397 45.100 0.042 0.000 0.620 176 G HN 0.649 nan 8.290 nan 0.000 0.511 177 S N 1.277 117.007 115.700 0.049 0.000 2.443 177 S HA 0.671 5.141 4.470 0.001 0.000 0.284 177 S C 0.546 175.174 174.600 0.047 0.000 1.206 177 S CA 0.963 59.187 58.200 0.040 0.000 1.074 177 S CB 0.247 63.467 63.200 0.034 0.000 0.963 177 S HN 1.701 nan 8.310 nan 0.000 0.501 178 A N 4.428 127.272 122.820 0.039 0.000 2.350 178 A HA 0.846 5.167 4.320 0.001 0.000 0.318 178 A C -1.021 176.568 177.584 0.008 0.000 1.132 178 A CA -0.843 51.218 52.037 0.039 0.000 0.811 178 A CB 1.221 20.257 19.000 0.059 0.000 1.313 178 A HN 0.888 nan 8.150 nan 0.000 0.454 179 L N 0.283 121.495 121.223 -0.019 0.000 2.381 179 L HA 0.656 4.997 4.340 0.001 0.000 0.274 179 L C -0.780 176.033 176.870 -0.095 0.000 0.988 179 L CA 0.076 54.862 54.840 -0.090 0.000 0.824 179 L CB 1.734 43.685 42.059 -0.181 0.000 1.263 179 L HN 0.756 nan 8.230 nan 0.000 0.410 180 E N 4.293 124.435 120.200 -0.095 0.000 2.199 180 E HA 0.480 4.830 4.350 0.001 0.000 0.265 180 E C -1.497 175.035 176.600 -0.114 0.000 0.882 180 E CA -0.587 55.763 56.400 -0.083 0.000 0.759 180 E CB 2.252 31.933 29.700 -0.033 0.000 1.148 180 E HN 0.585 nan 8.360 nan 0.000 0.412 181 Q N 2.557 122.277 119.800 -0.132 0.000 2.305 181 Q HA 0.187 4.527 4.340 0.001 0.000 0.271 181 Q C -1.464 174.469 176.000 -0.112 0.000 1.046 181 Q CA -0.945 54.783 55.803 -0.124 0.000 0.798 181 Q CB 1.958 30.596 28.738 -0.167 0.000 1.286 181 Q HN 0.328 nan 8.270 nan 0.000 0.435 182 Q N 3.557 123.313 119.800 -0.072 0.000 2.296 182 Q HA 0.276 4.617 4.340 0.001 0.000 0.263 182 Q C -1.136 174.835 176.000 -0.047 0.000 1.026 182 Q CA 0.091 55.854 55.803 -0.067 0.000 0.912 182 Q CB 0.487 29.208 28.738 -0.028 0.000 1.198 182 Q HN 0.648 nan 8.270 nan 0.000 0.407 183 L N 3.230 124.398 121.223 -0.091 0.000 2.485 183 L HA 0.049 4.389 4.340 0.001 0.000 0.275 183 L C 0.782 177.746 176.870 0.156 0.000 1.207 183 L CA 0.049 54.887 54.840 -0.002 0.000 0.855 183 L CB 0.289 42.275 42.059 -0.122 0.000 1.114 183 L HN 0.731 nan 8.230 nan 0.000 0.485 184 D N 5.551 126.132 120.400 0.301 0.000 2.488 184 D HA -0.024 4.617 4.640 0.001 0.000 0.238 184 D C -1.357 175.090 176.300 0.244 0.000 1.138 184 D CA -1.164 52.979 54.000 0.239 0.000 0.873 184 D CB 1.440 42.371 40.800 0.218 0.000 1.183 184 D HN 0.321 nan 8.370 nan 0.000 0.458 185 P HA -0.240 nan 4.420 nan 0.000 0.218 185 P C 1.111 178.491 177.300 0.134 0.000 1.152 185 P CA 1.448 64.636 63.100 0.148 0.000 0.857 185 P CB 0.245 32.017 31.700 0.120 0.000 0.787 186 Q N -1.232 118.632 119.800 0.108 0.000 2.135 186 Q HA -0.174 4.166 4.340 0.001 0.000 0.204 186 Q C 2.265 178.287 176.000 0.036 0.000 0.981 186 Q CA 1.543 57.399 55.803 0.088 0.000 0.856 186 Q CB -0.642 28.031 28.738 -0.108 0.000 0.902 186 Q HN 0.388 nan 8.270 nan 0.000 0.425 187 W N 0.565 121.919 121.300 0.089 0.000 2.359 187 W HA -0.184 4.477 4.660 0.002 0.000 0.275 187 W C 2.214 178.747 176.519 0.023 0.000 1.217 187 W CA 0.693 58.090 57.345 0.087 0.000 1.196 187 W CB -0.068 29.470 29.460 0.129 0.000 1.129 187 W HN 0.159 nan 8.180 nan 0.000 0.566 188 A N -1.515 121.330 122.820 0.042 0.000 2.216 188 A HA -0.128 4.193 4.320 0.001 0.000 0.214 188 A C 0.830 178.005 177.584 -0.682 0.000 1.160 188 A CA 0.859 52.521 52.037 -0.625 0.000 0.725 188 A CB -0.714 17.824 19.000 -0.769 0.000 0.784 188 A HN 0.428 nan 8.150 nan 0.000 0.472 189 Y N -0.447 119.810 120.300 -0.072 0.000 2.507 189 Y HA 0.248 4.799 4.550 0.001 0.000 0.254 189 Y C 0.429 176.287 175.900 -0.071 0.000 1.171 189 Y CA -0.614 57.435 58.100 -0.085 0.000 1.238 189 Y CB 0.318 38.728 38.460 -0.083 0.000 1.148 189 Y HN 0.218 nan 8.280 nan 0.000 0.525 190 Q N 0.102 119.933 119.800 0.052 0.000 2.306 190 Q HA 0.522 4.862 4.340 0.001 0.000 0.265 190 Q C 0.198 176.173 176.000 -0.043 0.000 1.022 190 Q CA -0.582 55.246 55.803 0.041 0.000 0.853 190 Q CB 2.003 30.818 28.738 0.128 0.000 1.327 190 Q HN 0.368 nan 8.270 nan 0.000 0.449 191 G N 1.930 110.685 108.800 -0.075 0.000 2.338 191 G HA2 0.504 4.464 3.960 0.001 0.000 0.295 191 G HA3 0.504 4.464 3.960 0.001 0.000 0.295 191 G C -0.387 174.332 174.900 -0.302 0.000 1.132 191 G CA -0.321 44.662 45.100 -0.195 0.000 0.922 191 G HN 0.364 nan 8.290 nan 0.000 0.427 192 L N 2.073 122.853 121.223 -0.738 0.000 2.344 192 L HA 0.673 5.013 4.340 0.001 0.000 0.272 192 L C -0.364 175.634 176.870 -1.454 0.000 1.035 192 L CA -1.199 52.976 54.840 -1.107 0.000 0.807 192 L CB 1.725 42.847 42.059 -1.562 0.000 1.237 192 L HN 0.723 nan 8.230 nan 0.000 0.442 193 Y N -0.600 119.183 120.300 -0.861 0.000 2.552 193 Y HA 0.566 5.117 4.550 0.001 0.000 0.337 193 Y C -1.294 174.628 175.900 0.036 0.000 1.094 193 Y CA -1.598 56.277 58.100 -0.374 0.000 1.028 193 Y CB 0.719 39.080 38.460 -0.165 0.000 1.321 193 Y HN 0.228 nan 8.280 nan 0.000 0.456 194 F N 2.712 122.991 119.950 0.547 0.000 2.382 194 F HA 0.617 5.145 4.527 0.002 0.000 0.331 194 F C 0.227 176.384 175.800 0.595 0.000 1.121 194 F CA -0.546 57.750 58.000 0.494 0.000 1.183 194 F CB 1.284 40.605 39.000 0.534 0.000 1.207 194 F HN 0.362 nan 8.300 nan 0.000 0.555 195 K N 1.720 122.557 120.400 0.727 0.000 2.523 195 K HA 0.813 5.133 4.320 0.001 0.000 0.257 195 K C -1.609 175.181 176.600 0.317 0.000 0.932 195 K CA -1.071 55.526 56.287 0.517 0.000 0.812 195 K CB 2.534 35.226 32.500 0.320 0.000 1.326 195 K HN 0.650 nan 8.250 nan 0.000 0.433 196 A N 0.953 123.788 122.820 0.025 0.000 2.547 196 A HA 0.891 5.212 4.320 0.001 0.000 0.297 196 A C -0.309 176.973 177.584 -0.503 0.000 1.056 196 A CA 0.115 52.066 52.037 -0.144 0.000 0.688 196 A CB 1.845 20.705 19.000 -0.234 0.000 1.282 196 A HN 0.902 nan 8.150 nan 0.000 0.400 197 G N -0.254 108.206 108.800 -0.566 0.000 2.286 197 G HA2 0.359 4.319 3.960 0.001 0.000 0.118 197 G HA3 0.359 4.319 3.960 0.001 0.000 0.118 197 G C -1.687 172.941 174.900 -0.454 0.000 1.267 197 G CA -0.206 44.167 45.100 -1.211 0.000 1.171 197 G HN 1.256 nan 8.290 nan 0.000 0.465 198 L N 0.378 121.412 121.223 -0.316 0.000 2.406 198 L HA 0.580 4.921 4.340 0.001 0.000 0.272 198 L C -1.527 175.414 176.870 0.118 0.000 0.980 198 L CA -0.827 54.010 54.840 -0.006 0.000 0.831 198 L CB 2.226 44.324 42.059 0.066 0.000 1.253 198 L HN 0.628 nan 8.230 nan 0.000 0.406 199 Y N 4.726 125.021 120.300 -0.009 0.000 2.363 199 Y HA 0.497 5.048 4.550 0.000 0.000 0.325 199 Y C -0.818 175.070 175.900 -0.021 0.000 0.984 199 Y CA -1.236 56.870 58.100 0.010 0.000 1.248 199 Y CB 1.027 39.507 38.460 0.034 0.000 1.116 199 Y HN 0.359 nan 8.280 nan 0.000 0.470 200 L N 4.723 125.926 121.223 -0.034 0.000 2.476 200 L HA 0.211 4.551 4.340 0.001 0.000 0.264 200 L C 0.573 177.019 176.870 -0.706 0.000 1.224 200 L CA 0.471 55.169 54.840 -0.237 0.000 0.821 200 L CB 0.580 42.596 42.059 -0.071 0.000 1.101 200 L HN 0.561 nan 8.230 nan 0.000 0.488 201 Q N 1.472 120.799 119.800 -0.788 0.000 2.333 201 Q HA 0.342 4.682 4.340 0.001 0.000 0.365 201 Q C -1.288 174.141 176.000 -0.952 0.000 0.882 201 Q CA -0.153 54.791 55.803 -1.431 0.000 1.124 201 Q CB 0.970 29.214 28.738 -0.825 0.000 1.345 201 Q HN 0.568 nan 8.270 nan 0.000 0.409 202 D N 0.304 120.409 120.400 -0.492 0.000 2.706 202 D HA 0.164 4.805 4.640 0.001 0.000 0.227 202 D C -0.544 175.924 176.300 0.280 0.000 1.233 202 D CA -0.280 53.742 54.000 0.036 0.000 0.768 202 D CB 0.869 41.656 40.800 -0.022 0.000 1.490 202 D HN 0.220 nan 8.370 nan 0.000 0.458 203 N N 0.869 119.732 118.700 0.272 0.000 2.217 203 N HA 0.202 4.942 4.740 0.001 0.000 0.239 203 N C -0.184 175.421 175.510 0.158 0.000 1.330 203 N CA -0.527 52.663 53.050 0.233 0.000 0.838 203 N CB 1.223 39.822 38.487 0.188 0.000 1.287 203 N HN -0.036 nan 8.380 nan 0.000 0.498 204 R N 0.411 120.984 120.500 0.123 0.000 2.892 204 R HA 0.745 5.086 4.340 0.001 0.000 0.265 204 R C -0.397 175.954 176.300 0.085 0.000 1.025 204 R CA -0.231 55.925 56.100 0.093 0.000 0.982 204 R CB 2.100 32.447 30.300 0.077 0.000 1.185 204 R HN 0.211 nan 8.270 nan 0.000 0.484 205 G N 1.594 110.440 108.800 0.077 0.000 2.357 205 G HA2 -0.062 3.899 3.960 0.001 0.000 0.643 205 G HA3 -0.062 3.899 3.960 0.001 0.000 0.643 205 G C -2.902 172.049 174.900 0.085 0.000 1.358 205 G CA -1.268 43.878 45.100 0.078 0.000 0.986 205 G HN 0.374 nan 8.290 nan 0.000 0.620 206 P HA 0.191 nan 4.420 nan 0.000 0.276 206 P C 1.497 178.870 177.300 0.120 0.000 1.264 206 P CA 0.562 63.718 63.100 0.092 0.000 0.815 206 P CB 0.291 32.043 31.700 0.086 0.000 1.121 207 S N -1.575 114.200 115.700 0.126 0.000 2.377 207 S HA -0.108 4.363 4.470 0.001 0.000 0.223 207 S C 1.767 176.512 174.600 0.242 0.000 1.030 207 S CA 1.081 59.381 58.200 0.165 0.000 0.970 207 S CB -1.437 61.844 63.200 0.136 0.000 0.830 207 S HN 0.492 nan 8.310 nan 0.000 0.473 208 S N 0.895 116.711 115.700 0.193 0.000 2.555 208 S HA 0.072 4.542 4.470 0.001 0.000 0.230 208 S C 0.521 175.309 174.600 0.314 0.000 0.978 208 S CA -0.037 58.287 58.200 0.207 0.000 0.934 208 S CB -0.550 62.709 63.200 0.098 0.000 0.766 208 S HN 0.703 nan 8.310 nan 0.000 0.533 209 E N 0.633 121.003 120.200 0.284 0.000 2.331 209 E HA 0.535 4.885 4.350 0.001 0.000 0.272 209 E C 0.228 177.007 176.600 0.298 0.000 1.036 209 E CA 0.006 56.566 56.400 0.266 0.000 0.864 209 E CB 0.789 30.586 29.700 0.161 0.000 1.035 209 E HN 0.465 nan 8.360 nan 0.000 0.408 210 G N 1.769 110.738 108.800 0.282 0.000 2.335 210 G HA2 0.416 4.376 3.960 0.001 0.000 0.291 210 G HA3 0.416 4.376 3.960 0.001 0.000 0.291 210 G C -0.956 174.052 174.900 0.181 0.000 1.261 210 G CA -0.393 44.758 45.100 0.086 0.000 0.871 210 G HN 0.667 nan 8.290 nan 0.000 0.491 211 G N -0.613 108.237 108.800 0.083 0.000 2.452 211 G HA2 0.705 4.665 3.960 0.001 0.000 0.324 211 G HA3 0.705 4.665 3.960 0.001 0.000 0.324 211 G C -0.778 174.318 174.900 0.326 0.000 1.214 211 G CA -0.559 44.649 45.100 0.181 0.000 0.947 211 G HN 0.528 nan 8.290 nan 0.000 0.478 212 R N -0.129 120.560 120.500 0.315 0.000 2.673 212 R HA 0.763 5.103 4.340 0.001 0.000 0.281 212 R C -1.011 175.428 176.300 0.232 0.000 0.991 212 R CA -0.669 55.639 56.100 0.346 0.000 0.896 212 R CB 2.597 33.086 30.300 0.315 0.000 1.201 212 R HN 0.831 nan 8.270 nan 0.000 0.457 213 A N 0.954 123.941 122.820 0.278 0.000 2.594 213 A HA 0.601 4.922 4.320 0.001 0.000 0.296 213 A C -1.299 176.467 177.584 0.304 0.000 1.061 213 A CA -0.635 51.535 52.037 0.222 0.000 0.689 213 A CB 2.231 21.366 19.000 0.226 0.000 1.280 213 A HN 0.482 nan 8.150 nan 0.000 0.406 214 T N 1.651 116.300 114.554 0.158 0.000 2.815 214 T HA 0.547 4.898 4.350 0.001 0.000 0.289 214 T C -1.040 173.727 174.700 0.111 0.000 1.000 214 T CA 0.113 62.303 62.100 0.150 0.000 0.958 214 T CB 0.107 68.989 68.868 0.024 0.000 0.944 214 T HN 0.354 nan 8.240 nan 0.000 0.442 215 F N 2.559 122.514 119.950 0.008 0.000 2.391 215 F HA 0.248 4.778 4.527 0.004 0.000 0.359 215 F C 1.786 177.537 175.800 -0.082 0.000 1.122 215 F CA -0.632 57.343 58.000 -0.041 0.000 1.120 215 F CB 1.323 40.355 39.000 0.053 0.000 1.142 215 F HN 0.654 nan 8.300 nan 0.000 0.483 216 S N 0.816 116.517 115.700 0.002 0.000 2.528 216 S HA 0.056 4.526 4.470 0.001 0.000 0.219 216 S C 0.248 174.844 174.600 -0.005 0.000 0.985 216 S CA -0.086 58.102 58.200 -0.021 0.000 0.914 216 S CB 0.057 63.216 63.200 -0.068 0.000 0.776 216 S HN 0.732 nan 8.310 nan 0.000 0.526 217 E N -0.136 120.070 120.200 0.010 0.000 2.366 217 E HA 0.610 4.960 4.350 0.001 0.000 0.278 217 E C -2.109 174.533 176.600 0.070 0.000 0.923 217 E CA -0.874 55.533 56.400 0.012 0.000 0.761 217 E CB 1.832 31.503 29.700 -0.050 0.000 1.231 217 E HN 0.246 nan 8.360 nan 0.000 0.443 218 L N 3.784 125.055 121.223 0.081 0.000 2.751 218 L HA 0.518 4.858 4.340 0.001 0.000 0.261 218 L C -1.862 175.106 176.870 0.163 0.000 0.927 218 L CA -0.293 54.619 54.840 0.119 0.000 0.968 218 L CB 1.458 43.581 42.059 0.106 0.000 1.432 218 L HN 0.707 nan 8.230 nan 0.000 0.439 219 R N 3.686 124.276 120.500 0.150 0.000 2.584 219 R HA 0.745 5.085 4.340 0.001 0.000 0.276 219 R C -1.607 174.760 176.300 0.112 0.000 1.046 219 R CA -0.819 55.367 56.100 0.144 0.000 0.906 219 R CB 2.872 33.207 30.300 0.058 0.000 1.215 219 R HN 0.244 nan 8.270 nan 0.000 0.449 220 V N 1.303 121.271 119.914 0.089 0.000 2.769 220 V HA 0.697 4.817 4.120 0.001 0.000 0.312 220 V C -0.492 175.569 176.094 -0.056 0.000 1.061 220 V CA -0.662 61.630 62.300 -0.013 0.000 0.931 220 V CB 2.067 33.867 31.823 -0.038 0.000 1.010 220 V HN 0.997 nan 8.190 nan 0.000 0.433 221 S N 2.051 117.671 115.700 -0.133 0.000 2.543 221 S HA 0.591 5.062 4.470 0.001 0.000 0.271 221 S C -1.327 173.092 174.600 -0.301 0.000 1.148 221 S CA -0.827 57.299 58.200 -0.122 0.000 0.914 221 S CB 1.667 64.871 63.200 0.007 0.000 1.096 221 S HN 0.742 nan 8.310 nan 0.000 0.471 222 H N 2.577 121.654 119.070 0.012 0.000 2.791 222 H HA 0.456 5.013 4.556 0.002 0.000 0.272 222 H C -0.431 174.892 175.328 -0.007 0.000 1.188 222 H CA -0.451 55.563 56.048 -0.056 0.000 1.436 222 H CB 0.971 30.666 29.762 -0.111 0.000 1.467 222 H HN 0.585 nan 8.280 nan 0.000 0.500 223 Q N 0.000 119.866 119.800 0.111 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 28.795 28.738 0.096 0.000 1.108 223 Q HN 0.000 nan 8.270 nan 0.000 0.481