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 2rhc_1_B DATA FIRST_RESID -6 DATA SEQUENCE LVPRGSHMAT QDSEVALVTG ATSGIGLEIA RRLGKEGLRV FVCARGEEGL DATA SEQUENCE RTTLKELREA GVEADGRTCD VRSVPEIEAL VAAVVERYGP VDVLVNNAGR DATA SEQUENCE PGGGATAELA DELWLDVVET NLTGVFRVTK QVLKAGGMLE RGTGRIVNIA DATA SEQUENCE STGGKQGVVH AAPYSASKHG VVGFTKALGL ELARTGITVN AVCPGFVETP DATA SEQUENCE MAASVREHYS DIWEVSTEEA FDRITARVPI GRYVQPSEVA EMVAYLIGPG DATA SEQUENCE AAAVTAQALN VCGGLGNY 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.832 176.870 -0.064 0.000 1.165 -6 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 -6 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 -5 V N -3.090 116.773 119.914 -0.085 0.000 3.147 -5 V HA 0.755 4.877 4.120 0.002 0.000 0.306 -5 V C -2.614 173.372 176.094 -0.179 0.000 1.209 -5 V CA -1.807 60.381 62.300 -0.185 0.000 1.023 -5 V CB 1.003 32.724 31.823 -0.170 0.000 1.059 -5 V HN 0.038 nan 8.190 nan 0.000 0.435 -4 P HA 0.251 nan 4.420 nan 0.000 0.260 -4 P C 0.526 177.822 177.300 -0.007 0.000 1.185 -4 P CA 0.269 63.293 63.100 -0.127 0.000 0.763 -4 P CB 0.319 31.951 31.700 -0.113 0.000 0.776 -3 R N 2.440 122.941 120.500 0.000 0.000 2.148 -3 R HA -0.062 4.280 4.340 0.002 0.000 0.227 -3 R C 2.088 178.407 176.300 0.032 0.000 1.103 -3 R CA 1.404 57.515 56.100 0.017 0.000 0.983 -3 R CB -0.496 29.806 30.300 0.003 0.000 0.874 -3 R HN 0.587 nan 8.270 nan 0.000 0.451 -2 G N 0.739 109.561 108.800 0.036 0.000 2.670 -2 G HA2 -0.244 3.717 3.960 0.002 0.000 0.215 -2 G HA3 -0.244 3.717 3.960 0.002 0.000 0.215 -2 G C 1.420 176.356 174.900 0.061 0.000 1.359 -2 G CA 0.738 45.858 45.100 0.033 0.000 0.897 -2 G HN 0.383 nan 8.290 nan 0.000 0.552 -1 S N -0.037 115.723 115.700 0.099 0.000 2.387 -1 S HA -0.202 4.270 4.470 0.002 0.000 0.230 -1 S C 1.892 176.534 174.600 0.070 0.000 1.035 -1 S CA 1.829 60.085 58.200 0.093 0.000 1.014 -1 S CB -0.805 62.474 63.200 0.132 0.000 0.836 -1 S HN 0.590 nan 8.310 nan 0.000 0.466 0 H N -0.337 118.733 119.070 -0.000 0.000 2.553 0 H HA 0.357 4.914 4.556 0.002 0.000 0.265 0 H C 1.156 176.483 175.328 -0.001 0.000 0.964 0 H CA 0.829 56.877 56.048 0.000 0.000 1.156 0 H CB 0.143 29.905 29.762 0.000 0.000 1.411 0 H HN 0.480 nan 8.280 nan 0.000 0.558 1 M N -0.604 119.059 119.600 0.105 0.000 2.139 1 M HA 0.238 4.720 4.480 0.002 0.000 0.343 1 M C 0.720 177.035 176.300 0.024 0.000 0.886 1 M CA -0.131 55.202 55.300 0.054 0.000 1.134 1 M CB 1.381 34.008 32.600 0.045 0.000 2.064 1 M HN -0.013 nan 8.290 nan 0.000 0.699 2 A N 1.787 124.617 122.820 0.017 0.000 2.483 2 A HA 0.467 4.788 4.320 0.002 0.000 0.238 2 A C 0.565 178.148 177.584 -0.003 0.000 1.070 2 A CA 0.610 52.644 52.037 -0.007 0.000 0.770 2 A CB -0.059 18.925 19.000 -0.025 0.000 1.008 2 A HN 0.468 nan 8.150 nan 0.000 0.497 3 T N -1.021 113.529 114.554 -0.008 0.000 2.696 3 T HA 0.399 4.750 4.350 0.002 0.000 0.291 3 T C 0.409 175.112 174.700 0.005 0.000 1.095 3 T CA -0.482 61.620 62.100 0.004 0.000 1.026 3 T CB 0.831 69.703 68.868 0.006 0.000 1.390 3 T HN 0.504 nan 8.240 nan 0.000 0.513 4 Q N -0.112 119.701 119.800 0.020 0.000 2.515 4 Q HA 0.037 4.379 4.340 0.002 0.000 0.212 4 Q C 0.325 176.335 176.000 0.016 0.000 0.970 4 Q CA 0.655 56.477 55.803 0.031 0.000 0.941 4 Q CB -0.043 28.720 28.738 0.040 0.000 0.998 4 Q HN 0.510 nan 8.270 nan 0.000 0.518 5 D N -0.328 120.074 120.400 0.004 0.000 2.369 5 D HA 0.077 4.719 4.640 0.002 0.000 0.211 5 D C -0.128 176.164 176.300 -0.012 0.000 1.077 5 D CA 0.196 54.196 54.000 -0.001 0.000 0.842 5 D CB 0.529 41.329 40.800 -0.000 0.000 0.947 5 D HN -0.049 nan 8.370 nan 0.000 0.509 6 S N 0.940 116.626 115.700 -0.023 0.000 2.580 6 S HA 0.110 4.581 4.470 0.002 0.000 0.274 6 S C 0.511 175.080 174.600 -0.052 0.000 1.329 6 S CA -0.459 57.717 58.200 -0.041 0.000 1.036 6 S CB 1.486 64.650 63.200 -0.059 0.000 0.919 6 S HN 0.075 nan 8.310 nan 0.000 0.515 7 E N 0.907 121.077 120.200 -0.049 0.000 2.415 7 E HA 0.131 4.483 4.350 0.002 0.000 0.262 7 E C -0.790 175.766 176.600 -0.074 0.000 1.038 7 E CA -0.029 56.343 56.400 -0.047 0.000 0.921 7 E CB 0.511 30.189 29.700 -0.037 0.000 0.950 7 E HN 0.231 nan 8.360 nan 0.000 0.438 8 V N 1.941 121.824 119.914 -0.052 0.000 2.435 8 V HA 0.523 4.644 4.120 0.002 0.000 0.290 8 V C -0.097 175.991 176.094 -0.010 0.000 1.030 8 V CA -0.580 61.688 62.300 -0.053 0.000 0.881 8 V CB 1.393 33.221 31.823 0.009 0.000 0.983 8 V HN 0.736 nan 8.190 nan 0.000 0.445 9 A N 4.923 127.746 122.820 0.005 0.000 2.342 9 A HA 0.897 5.218 4.320 0.002 0.000 0.323 9 A C -1.229 176.419 177.584 0.106 0.000 1.125 9 A CA -0.569 51.491 52.037 0.038 0.000 0.785 9 A CB 1.460 20.471 19.000 0.019 0.000 1.221 9 A HN 0.820 nan 8.150 nan 0.000 0.463 10 L N 3.116 124.394 121.223 0.092 0.000 2.325 10 L HA 0.704 5.046 4.340 0.002 0.000 0.281 10 L C -1.257 175.670 176.870 0.096 0.000 1.004 10 L CA -0.257 54.660 54.840 0.129 0.000 0.823 10 L CB 1.772 43.877 42.059 0.077 0.000 1.236 10 L HN 0.393 nan 8.230 nan 0.000 0.415 11 V N 3.657 123.638 119.914 0.112 0.000 2.407 11 V HA 0.509 4.631 4.120 0.002 0.000 0.291 11 V C 0.287 176.426 176.094 0.075 0.000 1.018 11 V CA -0.381 61.964 62.300 0.075 0.000 0.842 11 V CB 1.652 33.511 31.823 0.059 0.000 0.996 11 V HN 0.865 nan 8.190 nan 0.000 0.426 12 T N 0.730 115.318 114.554 0.057 0.000 2.913 12 T HA 0.556 4.908 4.350 0.002 0.000 0.287 12 T C 1.010 175.733 174.700 0.039 0.000 1.008 12 T CA 0.321 62.451 62.100 0.049 0.000 1.067 12 T CB 1.406 70.295 68.868 0.034 0.000 0.996 12 T HN 1.954 nan 8.240 nan 0.000 0.513 13 G N 1.021 109.842 108.800 0.035 0.000 2.338 13 G HA2 0.006 3.968 3.960 0.002 0.000 0.296 13 G HA3 0.006 3.968 3.960 0.002 0.000 0.296 13 G C 0.484 175.400 174.900 0.027 0.000 1.040 13 G CA -0.046 45.071 45.100 0.028 0.000 1.004 13 G HN 1.600 nan 8.290 nan 0.000 0.509 14 A N -0.105 122.730 122.820 0.026 0.000 2.684 14 A HA 0.631 4.952 4.320 0.002 0.000 0.288 14 A C 1.743 179.333 177.584 0.011 0.000 1.337 14 A CA 1.254 53.304 52.037 0.022 0.000 0.946 14 A CB -0.062 18.953 19.000 0.026 0.000 1.093 14 A HN 1.320 nan 8.150 nan 0.000 0.543 15 T N -3.846 110.714 114.554 0.010 0.000 3.092 15 T HA 0.425 4.777 4.350 0.002 0.000 0.258 15 T C 0.381 175.084 174.700 0.005 0.000 1.031 15 T CA 0.406 62.508 62.100 0.003 0.000 0.925 15 T CB -0.074 68.794 68.868 -0.000 0.000 1.036 15 T HN 0.397 nan 8.240 nan 0.000 0.544 16 S N -1.256 114.451 115.700 0.010 0.000 2.587 16 S HA 0.594 5.066 4.470 0.002 0.000 0.269 16 S C 0.822 175.432 174.600 0.017 0.000 1.154 16 S CA 0.213 58.419 58.200 0.011 0.000 0.824 16 S CB 0.960 64.167 63.200 0.011 0.000 1.118 16 S HN 1.009 nan 8.310 nan 0.000 0.462 17 G N 2.874 111.684 108.800 0.016 0.000 2.684 17 G HA2 -0.327 3.634 3.960 0.002 0.000 0.342 17 G HA3 -0.327 3.634 3.960 0.002 0.000 0.342 17 G C 1.040 175.957 174.900 0.028 0.000 1.316 17 G CA 1.020 46.134 45.100 0.023 0.000 0.994 17 G HN 1.038 nan 8.290 nan 0.000 0.541 18 I N 1.417 122.009 120.570 0.036 0.000 2.118 18 I HA -0.151 4.021 4.170 0.002 0.000 0.241 18 I C 3.172 179.308 176.117 0.032 0.000 1.070 18 I CA 2.031 63.353 61.300 0.038 0.000 1.327 18 I CB -0.849 37.177 38.000 0.044 0.000 1.034 18 I HN 0.597 nan 8.210 nan 0.000 0.405 19 G N 0.862 109.681 108.800 0.031 0.000 2.442 19 G HA2 -0.272 3.690 3.960 0.002 0.000 0.219 19 G HA3 -0.272 3.690 3.960 0.002 0.000 0.219 19 G C 1.646 176.561 174.900 0.025 0.000 1.141 19 G CA 0.826 45.944 45.100 0.029 0.000 0.763 19 G HN 0.282 nan 8.290 nan 0.000 0.554 20 L N 0.611 121.847 121.223 0.021 0.000 2.027 20 L HA 0.061 4.402 4.340 0.002 0.000 0.206 20 L C 2.536 179.416 176.870 0.016 0.000 1.074 20 L CA 2.488 57.337 54.840 0.015 0.000 0.745 20 L CB -0.619 41.447 42.059 0.012 0.000 0.898 20 L HN 0.240 nan 8.230 nan 0.000 0.433 21 E N -0.064 120.147 120.200 0.020 0.000 2.110 21 E HA -0.186 4.165 4.350 0.002 0.000 0.193 21 E C 2.107 178.720 176.600 0.021 0.000 0.988 21 E CA 1.670 58.083 56.400 0.021 0.000 0.804 21 E CB -0.364 29.351 29.700 0.025 0.000 0.745 21 E HN 0.639 nan 8.360 nan 0.000 0.458 22 I N 0.043 120.627 120.570 0.024 0.000 2.252 22 I HA -0.263 3.908 4.170 0.002 0.000 0.245 22 I C 2.309 178.438 176.117 0.021 0.000 1.102 22 I CA 1.007 62.321 61.300 0.024 0.000 1.385 22 I CB -0.413 37.603 38.000 0.027 0.000 1.064 22 I HN 0.167 nan 8.210 nan 0.000 0.414 23 A N 0.927 123.759 122.820 0.021 0.000 1.908 23 A HA -0.221 4.101 4.320 0.002 0.000 0.218 23 A C 2.390 179.981 177.584 0.012 0.000 1.181 23 A CA 1.569 53.617 52.037 0.018 0.000 0.627 23 A CB -0.570 18.441 19.000 0.017 0.000 0.818 23 A HN 0.317 nan 8.150 nan 0.000 0.445 24 R N -1.293 119.214 120.500 0.012 0.000 2.073 24 R HA -0.131 4.210 4.340 0.002 0.000 0.234 24 R C 2.499 178.805 176.300 0.010 0.000 1.134 24 R CA 1.618 57.723 56.100 0.010 0.000 0.952 24 R CB -0.300 30.006 30.300 0.010 0.000 0.850 24 R HN 0.444 nan 8.270 nan 0.000 0.433 25 R N 1.326 121.834 120.500 0.013 0.000 2.073 25 R HA -0.065 4.276 4.340 0.002 0.000 0.234 25 R C 2.051 178.357 176.300 0.009 0.000 1.134 25 R CA 1.516 57.624 56.100 0.013 0.000 0.952 25 R CB -0.686 29.625 30.300 0.019 0.000 0.850 25 R HN 0.201 nan 8.270 nan 0.000 0.433 26 L N -0.827 120.401 121.223 0.008 0.000 2.093 26 L HA 0.005 4.346 4.340 0.002 0.000 0.208 26 L C 2.370 179.236 176.870 -0.007 0.000 1.085 26 L CA 1.380 56.221 54.840 0.001 0.000 0.755 26 L CB -0.862 41.199 42.059 0.002 0.000 0.904 26 L HN 0.479 nan 8.230 nan 0.000 0.435 27 G N 0.106 108.903 108.800 -0.005 0.000 2.408 27 G HA2 -0.216 3.745 3.960 0.002 0.000 0.217 27 G HA3 -0.216 3.745 3.960 0.002 0.000 0.217 27 G C 1.665 176.562 174.900 -0.006 0.000 1.150 27 G CA 0.340 45.433 45.100 -0.010 0.000 0.776 27 G HN 0.307 nan 8.290 nan 0.000 0.542 28 K N 0.164 120.564 120.400 -0.000 0.000 2.365 28 K HA 0.038 4.360 4.320 0.002 0.000 0.199 28 K C 1.913 178.513 176.600 -0.001 0.000 1.045 28 K CA 0.453 56.740 56.287 0.001 0.000 0.962 28 K CB 0.147 32.648 32.500 0.002 0.000 0.759 28 K HN 0.134 nan 8.250 nan 0.000 0.469 29 E N -0.233 119.966 120.200 -0.002 0.000 2.481 29 E HA -0.024 4.328 4.350 0.002 0.000 0.195 29 E C 1.026 177.621 176.600 -0.009 0.000 1.047 29 E CA 0.537 56.935 56.400 -0.003 0.000 0.867 29 E CB 0.640 30.338 29.700 -0.002 0.000 0.858 29 E HN 0.499 nan 8.360 nan 0.000 0.513 30 G N 0.570 109.363 108.800 -0.013 0.000 2.163 30 G HA2 -0.224 3.738 3.960 0.002 0.000 0.213 30 G HA3 -0.224 3.738 3.960 0.002 0.000 0.213 30 G C -0.069 174.807 174.900 -0.039 0.000 0.991 30 G CA -0.011 45.078 45.100 -0.018 0.000 0.653 30 G HN 0.099 nan 8.290 nan 0.000 0.518 31 L N 0.607 121.801 121.223 -0.047 0.000 2.379 31 L HA 0.637 4.978 4.340 0.002 0.000 0.269 31 L C 1.136 177.930 176.870 -0.128 0.000 1.084 31 L CA -0.649 54.145 54.840 -0.077 0.000 0.802 31 L CB 0.822 42.848 42.059 -0.056 0.000 1.175 31 L HN 0.134 nan 8.230 nan 0.000 0.448 32 R N 1.216 121.577 120.500 -0.232 0.000 2.234 32 R HA 0.460 4.801 4.340 0.002 0.000 0.324 32 R C -1.149 174.959 176.300 -0.320 0.000 1.054 32 R CA -0.493 55.333 56.100 -0.457 0.000 0.912 32 R CB 0.760 30.497 30.300 -0.939 0.000 1.030 32 R HN 0.314 nan 8.270 nan 0.000 0.455 33 V N 4.847 124.679 119.914 -0.137 0.000 2.398 33 V HA 0.322 4.443 4.120 0.002 0.000 0.286 33 V C -0.565 175.664 176.094 0.226 0.000 1.026 33 V CA -0.651 61.677 62.300 0.046 0.000 0.868 33 V CB 1.113 32.953 31.823 0.028 0.000 0.982 33 V HN 0.527 nan 8.190 nan 0.000 0.443 34 F N 5.757 125.800 119.950 0.155 0.000 2.444 34 F HA 0.727 5.255 4.527 0.002 0.000 0.342 34 F C 0.016 175.868 175.800 0.086 0.000 1.121 34 F CA -0.554 57.553 58.000 0.178 0.000 0.997 34 F CB 1.705 40.825 39.000 0.200 0.000 1.130 34 F HN 0.433 nan 8.300 nan 0.000 0.454 35 V N 3.245 123.151 119.914 -0.013 0.000 3.019 35 V HA 0.868 4.989 4.120 0.002 0.000 0.317 35 V C -0.565 175.565 176.094 0.060 0.000 1.094 35 V CA -0.961 61.367 62.300 0.047 0.000 1.000 35 V CB 1.158 32.969 31.823 -0.018 0.000 1.060 35 V HN 1.096 nan 8.190 nan 0.000 0.443 36 C N 1.119 120.465 119.300 0.077 0.000 3.241 36 C HA 1.086 5.547 4.460 0.002 0.000 0.312 36 C C -0.202 174.812 174.990 0.041 0.000 1.350 36 C CA 0.174 59.236 59.018 0.073 0.000 1.415 36 C CB 0.850 28.659 27.740 0.115 0.000 1.770 36 C HN 2.726 nan 8.230 nan 0.000 0.466 37 A N 1.675 124.514 122.820 0.032 0.000 2.522 37 A HA 0.701 5.022 4.320 0.002 0.000 0.291 37 A C 0.046 177.641 177.584 0.018 0.000 1.039 37 A CA -0.552 51.498 52.037 0.021 0.000 0.643 37 A CB 0.387 19.395 19.000 0.013 0.000 1.310 37 A HN 0.946 nan 8.150 nan 0.000 0.436 38 R N 0.333 120.842 120.500 0.015 0.000 2.066 38 R HA 0.131 4.473 4.340 0.002 0.000 0.224 38 R C 1.341 177.646 176.300 0.009 0.000 1.122 38 R CA 0.910 57.018 56.100 0.013 0.000 0.974 38 R CB -0.085 30.222 30.300 0.012 0.000 0.871 38 R HN 0.882 nan 8.270 nan 0.000 0.435 39 G N 1.247 110.051 108.800 0.007 0.000 2.346 39 G HA2 -0.087 3.874 3.960 0.002 0.000 0.275 39 G HA3 -0.087 3.874 3.960 0.002 0.000 0.275 39 G C 0.309 175.209 174.900 -0.000 0.000 1.190 39 G CA -0.186 44.916 45.100 0.003 0.000 1.015 39 G HN 0.298 nan 8.290 nan 0.000 0.441 40 E N 1.720 121.919 120.200 -0.001 0.000 2.085 40 E HA -0.222 4.130 4.350 0.002 0.000 0.194 40 E C 1.980 178.575 176.600 -0.009 0.000 0.994 40 E CA 1.515 57.912 56.400 -0.005 0.000 0.801 40 E CB 0.076 29.774 29.700 -0.004 0.000 0.743 40 E HN 0.815 nan 8.360 nan 0.000 0.453 41 E N -0.563 119.633 120.200 -0.007 0.000 2.051 41 E HA -0.167 4.185 4.350 0.002 0.000 0.192 41 E C 2.055 178.649 176.600 -0.009 0.000 0.991 41 E CA 1.349 57.744 56.400 -0.008 0.000 0.799 41 E CB -0.376 29.320 29.700 -0.006 0.000 0.748 41 E HN 0.324 nan 8.360 nan 0.000 0.449 42 G N 1.271 110.067 108.800 -0.007 0.000 2.422 42 G HA2 -0.253 3.708 3.960 0.002 0.000 0.218 42 G HA3 -0.253 3.708 3.960 0.002 0.000 0.218 42 G C 1.511 176.404 174.900 -0.013 0.000 1.146 42 G CA 0.848 45.944 45.100 -0.007 0.000 0.769 42 G HN 0.321 nan 8.290 nan 0.000 0.547 43 L N 0.516 121.729 121.223 -0.016 0.000 2.017 43 L HA 0.076 4.418 4.340 0.002 0.000 0.208 43 L C 2.874 179.723 176.870 -0.035 0.000 1.073 43 L CA 1.700 56.524 54.840 -0.028 0.000 0.745 43 L CB -0.492 41.549 42.059 -0.030 0.000 0.894 43 L HN 0.127 nan 8.230 nan 0.000 0.432 44 R N -0.901 119.582 120.500 -0.028 0.000 2.075 44 R HA -0.121 4.221 4.340 0.002 0.000 0.232 44 R C 2.190 178.475 176.300 -0.024 0.000 1.126 44 R CA 1.834 57.917 56.100 -0.028 0.000 0.963 44 R CB -0.865 29.422 30.300 -0.022 0.000 0.858 44 R HN 0.661 nan 8.270 nan 0.000 0.435 45 T N -2.132 112.411 114.554 -0.018 0.000 2.904 45 T HA -0.064 4.287 4.350 0.002 0.000 0.267 45 T C 1.957 176.648 174.700 -0.016 0.000 1.059 45 T CA 1.592 63.683 62.100 -0.015 0.000 1.137 45 T CB -0.327 68.535 68.868 -0.011 0.000 0.879 45 T HN 0.050 nan 8.240 nan 0.000 0.467 46 T N 2.276 116.818 114.554 -0.019 0.000 2.737 46 T HA 0.151 4.502 4.350 0.002 0.000 0.265 46 T C 1.878 176.563 174.700 -0.025 0.000 1.038 46 T CA 1.204 63.293 62.100 -0.019 0.000 1.144 46 T CB -0.507 68.349 68.868 -0.020 0.000 0.866 46 T HN 0.293 nan 8.240 nan 0.000 0.434 47 L N 0.718 121.919 121.223 -0.037 0.000 2.083 47 L HA -0.111 4.230 4.340 0.002 0.000 0.209 47 L C 2.653 179.507 176.870 -0.026 0.000 1.083 47 L CA 1.341 56.154 54.840 -0.044 0.000 0.752 47 L CB -0.427 41.593 42.059 -0.065 0.000 0.899 47 L HN 0.231 nan 8.230 nan 0.000 0.433 48 K N 0.426 120.813 120.400 -0.021 0.000 2.025 48 K HA -0.237 4.084 4.320 0.002 0.000 0.207 48 K C 2.077 178.673 176.600 -0.007 0.000 1.049 48 K CA 1.523 57.802 56.287 -0.013 0.000 0.933 48 K CB -0.009 32.484 32.500 -0.012 0.000 0.714 48 K HN 0.229 nan 8.250 nan 0.000 0.438 49 E N 0.579 120.775 120.200 -0.008 0.000 2.085 49 E HA -0.198 4.153 4.350 0.002 0.000 0.194 49 E C 2.053 178.652 176.600 -0.001 0.000 0.994 49 E CA 1.091 57.489 56.400 -0.004 0.000 0.801 49 E CB -0.008 29.689 29.700 -0.004 0.000 0.743 49 E HN 0.328 nan 8.360 nan 0.000 0.453 50 L N 0.195 121.416 121.223 -0.004 0.000 2.056 50 L HA -0.155 4.187 4.340 0.002 0.000 0.207 50 L C 2.914 179.788 176.870 0.007 0.000 1.078 50 L CA 1.182 56.023 54.840 0.000 0.000 0.749 50 L CB -0.425 41.631 42.059 -0.004 0.000 0.901 50 L HN 0.140 nan 8.230 nan 0.000 0.433 51 R N 0.625 121.128 120.500 0.005 0.000 2.081 51 R HA -0.191 4.151 4.340 0.002 0.000 0.235 51 R C 2.010 178.320 176.300 0.016 0.000 1.131 51 R CA 1.680 57.787 56.100 0.012 0.000 0.960 51 R CB -0.078 30.226 30.300 0.006 0.000 0.856 51 R HN 0.424 nan 8.270 nan 0.000 0.436 52 E N -0.530 119.677 120.200 0.011 0.000 2.338 52 E HA -0.113 4.239 4.350 0.002 0.000 0.197 52 E C 1.279 177.889 176.600 0.016 0.000 1.007 52 E CA 0.761 57.169 56.400 0.014 0.000 0.849 52 E CB 0.121 29.826 29.700 0.008 0.000 0.774 52 E HN 0.408 nan 8.360 nan 0.000 0.506 53 A N 0.464 123.292 122.820 0.015 0.000 2.275 53 A HA 0.322 4.644 4.320 0.002 0.000 0.212 53 A C 1.563 179.160 177.584 0.021 0.000 1.201 53 A CA 0.550 52.595 52.037 0.014 0.000 0.843 53 A CB -0.192 18.814 19.000 0.010 0.000 0.873 53 A HN 0.271 nan 8.150 nan 0.000 0.492 54 G N -1.125 107.695 108.800 0.032 0.000 2.160 54 G HA2 -0.172 3.790 3.960 0.002 0.000 0.244 54 G HA3 -0.172 3.790 3.960 0.002 0.000 0.244 54 G C 0.013 174.938 174.900 0.042 0.000 1.022 54 G CA 0.235 45.367 45.100 0.052 0.000 0.741 54 G HN 0.800 nan 8.290 nan 0.000 0.508 55 V N 0.118 120.049 119.914 0.027 0.000 2.483 55 V HA 0.577 4.698 4.120 0.002 0.000 0.295 55 V C 0.421 176.527 176.094 0.020 0.000 1.035 55 V CA -0.741 61.569 62.300 0.017 0.000 0.896 55 V CB 1.873 33.701 31.823 0.009 0.000 0.986 55 V HN 0.417 nan 8.190 nan 0.000 0.447 56 E N 3.834 124.040 120.200 0.009 0.000 2.052 56 E HA 0.599 4.951 4.350 0.002 0.000 0.283 56 E C -0.300 176.330 176.600 0.050 0.000 1.071 56 E CA 0.099 56.516 56.400 0.029 0.000 0.851 56 E CB 0.693 30.386 29.700 -0.012 0.000 1.066 56 E HN 0.876 nan 8.360 nan 0.000 0.396 57 A N 4.011 126.900 122.820 0.115 0.000 2.569 57 A HA 0.788 5.110 4.320 0.002 0.000 0.290 57 A C -1.145 176.499 177.584 0.100 0.000 1.136 57 A CA -0.718 51.399 52.037 0.133 0.000 0.710 57 A CB 1.781 20.797 19.000 0.027 0.000 1.303 57 A HN 0.609 nan 8.150 nan 0.000 0.413 58 D N -2.016 118.345 120.400 -0.065 0.000 2.665 58 D HA 0.701 5.342 4.640 0.002 0.000 0.287 58 D C -0.431 175.328 176.300 -0.901 0.000 1.266 58 D CA 0.840 54.603 54.000 -0.395 0.000 0.830 58 D CB 2.137 42.684 40.800 -0.421 0.000 1.356 58 D HN 1.335 nan 8.370 nan 0.000 0.437 59 G N 0.149 108.339 108.800 -1.016 0.000 2.451 59 G HA2 0.652 4.613 3.960 0.002 0.000 0.292 59 G HA3 0.652 4.613 3.960 0.002 0.000 0.292 59 G C -1.531 173.148 174.900 -0.369 0.000 1.427 59 G CA -0.670 43.876 45.100 -0.924 0.000 0.792 59 G HN 0.455 nan 8.290 nan 0.000 0.498 60 R N -1.062 119.396 120.500 -0.070 0.000 2.764 60 R HA 0.677 5.019 4.340 0.002 0.000 0.270 60 R C -0.377 175.955 176.300 0.052 0.000 1.014 60 R CA -0.746 55.389 56.100 0.058 0.000 0.904 60 R CB 2.001 32.416 30.300 0.193 0.000 1.236 60 R HN 0.809 nan 8.270 nan 0.000 0.466 61 T N -2.016 112.561 114.554 0.038 0.000 2.910 61 T HA 0.524 4.876 4.350 0.002 0.000 0.293 61 T C -0.093 174.632 174.700 0.042 0.000 1.015 61 T CA -0.548 61.570 62.100 0.030 0.000 1.094 61 T CB 1.087 69.965 68.868 0.017 0.000 0.968 61 T HN 0.607 nan 8.240 nan 0.000 0.521 62 C N 3.055 122.377 119.300 0.037 0.000 2.989 62 C HA 0.431 4.893 4.460 0.002 0.000 0.397 62 C C -1.582 173.421 174.990 0.022 0.000 1.022 62 C CA -0.772 58.265 59.018 0.033 0.000 1.232 62 C CB 0.915 28.683 27.740 0.046 0.000 1.638 62 C HN 1.065 nan 8.230 nan 0.000 0.534 63 D N 3.254 123.663 120.400 0.014 0.000 2.317 63 D HA 0.239 4.880 4.640 0.002 0.000 0.234 63 D C 1.341 177.643 176.300 0.004 0.000 1.112 63 D CA -0.012 53.994 54.000 0.010 0.000 0.840 63 D CB 1.941 42.746 40.800 0.008 0.000 1.078 63 D HN 0.775 nan 8.370 nan 0.000 0.486 64 V N 2.757 122.672 119.914 0.001 0.000 3.330 64 V HA -0.060 4.062 4.120 0.002 0.000 0.273 64 V C 1.570 177.657 176.094 -0.012 0.000 1.179 64 V CA 0.973 63.267 62.300 -0.009 0.000 1.174 64 V CB -0.678 31.138 31.823 -0.011 0.000 0.794 64 V HN 0.392 nan 8.190 nan 0.000 0.527 65 R N 0.679 121.176 120.500 -0.004 0.000 2.310 65 R HA 0.256 4.598 4.340 0.002 0.000 0.202 65 R C 0.966 177.267 176.300 0.002 0.000 0.933 65 R CA 0.624 56.724 56.100 -0.001 0.000 1.054 65 R CB 0.212 30.513 30.300 0.002 0.000 0.985 65 R HN 0.513 nan 8.270 nan 0.000 0.489 66 S N 0.084 115.783 115.700 -0.002 0.000 2.530 66 S HA 0.188 4.660 4.470 0.002 0.000 0.322 66 S C 1.184 175.779 174.600 -0.009 0.000 1.085 66 S CA -0.722 57.477 58.200 -0.001 0.000 1.096 66 S CB 1.548 64.749 63.200 0.001 0.000 0.988 66 S HN -0.076 nan 8.310 nan 0.000 0.466 67 V N 7.330 127.239 119.914 -0.009 0.000 2.343 67 V HA -0.043 4.079 4.120 0.002 0.000 0.247 67 V C -0.513 175.568 176.094 -0.021 0.000 1.051 67 V CA 1.808 64.096 62.300 -0.020 0.000 1.036 67 V CB -1.264 30.553 31.823 -0.010 0.000 0.654 67 V HN 0.749 nan 8.190 nan 0.000 0.451 68 P HA -0.151 nan 4.420 nan 0.000 0.219 68 P C 1.418 178.711 177.300 -0.013 0.000 1.150 68 P CA 1.367 64.460 63.100 -0.012 0.000 0.814 68 P CB 0.084 31.781 31.700 -0.006 0.000 0.787 69 E N -0.224 119.971 120.200 -0.009 0.000 2.106 69 E HA -0.073 4.279 4.350 0.002 0.000 0.192 69 E C 2.254 178.848 176.600 -0.009 0.000 0.984 69 E CA 0.700 57.098 56.400 -0.004 0.000 0.806 69 E CB -0.392 29.309 29.700 0.003 0.000 0.750 69 E HN 0.273 nan 8.360 nan 0.000 0.458 70 I N 1.166 121.724 120.570 -0.020 0.000 2.226 70 I HA -0.258 3.913 4.170 0.002 0.000 0.245 70 I C 2.634 178.724 176.117 -0.044 0.000 1.100 70 I CA 1.128 62.408 61.300 -0.033 0.000 1.374 70 I CB -0.209 37.759 38.000 -0.052 0.000 1.057 70 I HN 0.137 nan 8.210 nan 0.000 0.413 71 E N 1.338 121.512 120.200 -0.044 0.000 2.110 71 E HA -0.243 4.109 4.350 0.002 0.000 0.193 71 E C 2.248 178.820 176.600 -0.047 0.000 0.988 71 E CA 1.318 57.689 56.400 -0.048 0.000 0.804 71 E CB 0.002 29.678 29.700 -0.039 0.000 0.745 71 E HN 0.487 nan 8.360 nan 0.000 0.458 72 A N 0.888 123.688 122.820 -0.033 0.000 1.930 72 A HA -0.130 4.192 4.320 0.002 0.000 0.217 72 A C 2.087 179.646 177.584 -0.041 0.000 1.175 72 A CA 1.098 53.118 52.037 -0.029 0.000 0.627 72 A CB -0.536 18.459 19.000 -0.009 0.000 0.815 72 A HN 0.382 nan 8.150 nan 0.000 0.443 73 L N -0.032 121.170 121.223 -0.035 0.000 1.994 73 L HA -0.098 4.243 4.340 0.002 0.000 0.208 73 L C 2.351 179.122 176.870 -0.165 0.000 1.071 73 L CA 2.072 56.885 54.840 -0.045 0.000 0.745 73 L CB -0.631 41.430 42.059 0.004 0.000 0.892 73 L HN 0.133 nan 8.230 nan 0.000 0.431 74 V N 0.291 120.126 119.914 -0.132 0.000 2.407 74 V HA -0.270 3.851 4.120 0.002 0.000 0.248 74 V C 2.811 178.798 176.094 -0.178 0.000 1.055 74 V CA 1.533 63.737 62.300 -0.160 0.000 1.049 74 V CB -1.398 30.362 31.823 -0.105 0.000 0.662 74 V HN 0.627 nan 8.190 nan 0.000 0.455 75 A N -0.003 122.736 122.820 -0.135 0.000 1.933 75 A HA -0.089 4.233 4.320 0.002 0.000 0.218 75 A C 2.422 179.911 177.584 -0.158 0.000 1.175 75 A CA 2.001 53.969 52.037 -0.116 0.000 0.628 75 A CB -0.676 18.279 19.000 -0.076 0.000 0.814 75 A HN 0.557 nan 8.150 nan 0.000 0.444 76 A N -0.755 121.944 122.820 -0.201 0.000 1.898 76 A HA 0.015 4.337 4.320 0.002 0.000 0.216 76 A C 2.335 179.621 177.584 -0.496 0.000 1.181 76 A CA 1.700 53.595 52.037 -0.236 0.000 0.620 76 A CB -1.069 17.867 19.000 -0.106 0.000 0.819 76 A HN 0.837 nan 8.150 nan 0.000 0.442 77 V N -0.224 119.169 119.914 -0.869 0.000 2.358 77 V HA -0.169 3.953 4.120 0.002 0.000 0.246 77 V C 2.357 178.252 176.094 -0.331 0.000 1.047 77 V CA 2.377 64.103 62.300 -0.956 0.000 1.035 77 V CB -0.366 30.934 31.823 -0.871 0.000 0.658 77 V HN 0.302 nan 8.190 nan 0.000 0.452 78 V N 0.364 120.139 119.914 -0.233 0.000 2.407 78 V HA -0.196 3.925 4.120 0.002 0.000 0.248 78 V C 2.572 178.616 176.094 -0.083 0.000 1.055 78 V CA 2.306 64.540 62.300 -0.110 0.000 1.049 78 V CB -0.696 31.072 31.823 -0.091 0.000 0.662 78 V HN 0.704 nan 8.190 nan 0.000 0.455 79 E N 0.662 120.795 120.200 -0.112 0.000 2.072 79 E HA -0.204 4.148 4.350 0.002 0.000 0.190 79 E C 2.223 178.777 176.600 -0.077 0.000 0.982 79 E CA 1.353 57.707 56.400 -0.077 0.000 0.803 79 E CB -0.209 29.446 29.700 -0.074 0.000 0.755 79 E HN 0.420 nan 8.360 nan 0.000 0.453 80 R N -1.172 119.250 120.500 -0.130 0.000 2.062 80 R HA -0.024 4.317 4.340 0.002 0.000 0.226 80 R C 1.462 177.649 176.300 -0.189 0.000 1.125 80 R CA 1.736 57.715 56.100 -0.203 0.000 0.966 80 R CB -0.592 29.539 30.300 -0.282 0.000 0.861 80 R HN 0.276 nan 8.270 nan 0.000 0.433 81 Y N -1.758 118.564 120.300 0.037 0.000 2.607 81 Y HA 0.522 5.073 4.550 0.002 0.000 0.276 81 Y C 1.027 176.929 175.900 0.002 0.000 1.117 81 Y CA 0.379 58.500 58.100 0.035 0.000 1.273 81 Y CB 0.511 39.011 38.460 0.066 0.000 1.282 81 Y HN 0.318 nan 8.280 nan 0.000 0.514 82 G N -0.088 108.789 108.800 0.128 0.000 2.331 82 G HA2 0.001 3.962 3.960 0.002 0.000 0.402 82 G HA3 0.001 3.962 3.960 0.002 0.000 0.402 82 G C -2.954 171.963 174.900 0.029 0.000 1.275 82 G CA -1.196 43.939 45.100 0.057 0.000 1.003 82 G HN -0.163 nan 8.290 nan 0.000 0.500 83 P HA 0.313 nan 4.420 nan 0.000 0.265 83 P C 0.365 177.666 177.300 0.001 0.000 1.187 83 P CA 0.069 63.166 63.100 -0.005 0.000 0.766 83 P CB 0.683 32.379 31.700 -0.006 0.000 0.820 84 V N 3.622 123.530 119.914 -0.010 0.000 2.508 84 V HA 0.023 4.145 4.120 0.002 0.000 0.281 84 V C 1.393 177.483 176.094 -0.006 0.000 1.041 84 V CA 0.600 62.898 62.300 -0.004 0.000 1.016 84 V CB 0.419 32.234 31.823 -0.012 0.000 0.984 84 V HN 0.575 nan 8.190 nan 0.000 0.478 85 D N 2.658 123.055 120.400 -0.005 0.000 2.323 85 D HA 0.109 4.750 4.640 0.002 0.000 0.218 85 D C 0.109 176.402 176.300 -0.011 0.000 0.973 85 D CA 0.967 54.960 54.000 -0.011 0.000 0.890 85 D CB 1.203 41.993 40.800 -0.016 0.000 1.011 85 D HN 0.374 nan 8.370 nan 0.000 0.499 86 V N 2.055 121.966 119.914 -0.005 0.000 2.577 86 V HA 0.323 4.445 4.120 0.002 0.000 0.303 86 V C -0.898 175.202 176.094 0.010 0.000 1.042 86 V CA -0.879 61.419 62.300 -0.003 0.000 0.872 86 V CB 2.583 34.402 31.823 -0.007 0.000 0.998 86 V HN -0.030 nan 8.190 nan 0.000 0.423 87 L N 6.624 127.854 121.223 0.011 0.000 2.349 87 L HA 0.784 5.125 4.340 0.002 0.000 0.278 87 L C -0.843 176.042 176.870 0.025 0.000 0.996 87 L CA -0.119 54.734 54.840 0.021 0.000 0.825 87 L CB 1.927 43.997 42.059 0.019 0.000 1.243 87 L HN 0.418 nan 8.230 nan 0.000 0.412 88 V N 4.862 124.794 119.914 0.031 0.000 2.350 88 V HA 0.400 4.521 4.120 0.002 0.000 0.285 88 V C -0.175 175.939 176.094 0.033 0.000 1.014 88 V CA -0.552 61.766 62.300 0.031 0.000 0.831 88 V CB 1.169 33.009 31.823 0.030 0.000 1.000 88 V HN 0.798 nan 8.190 nan 0.000 0.433 89 N N 3.691 122.411 118.700 0.033 0.000 2.482 89 N HA 0.168 4.909 4.740 0.002 0.000 0.242 89 N C 0.843 176.367 175.510 0.024 0.000 1.100 89 N CA -0.208 52.858 53.050 0.027 0.000 0.946 89 N CB 0.392 38.897 38.487 0.029 0.000 1.227 89 N HN 0.712 nan 8.380 nan 0.000 0.508 90 N N 1.911 120.627 118.700 0.025 0.000 2.397 90 N HA 0.124 4.865 4.740 0.002 0.000 0.190 90 N C -0.058 175.468 175.510 0.027 0.000 1.099 90 N CA -0.210 52.857 53.050 0.027 0.000 0.876 90 N CB 0.415 38.921 38.487 0.031 0.000 1.143 90 N HN 0.459 nan 8.380 nan 0.000 0.468 91 A N -0.004 122.830 122.820 0.023 0.000 2.566 91 A HA 0.509 4.830 4.320 0.002 0.000 0.245 91 A C 0.642 178.238 177.584 0.020 0.000 1.056 91 A CA 0.789 52.839 52.037 0.021 0.000 0.757 91 A CB -0.603 18.407 19.000 0.016 0.000 0.979 91 A HN 0.457 nan 8.150 nan 0.000 0.508 92 G N 1.561 110.380 108.800 0.032 0.000 2.559 92 G HA2 0.684 4.646 3.960 0.002 0.000 0.291 92 G HA3 0.684 4.646 3.960 0.002 0.000 0.291 92 G C -1.054 173.882 174.900 0.061 0.000 1.424 92 G CA -0.479 44.648 45.100 0.045 0.000 0.786 92 G HN 1.367 nan 8.290 nan 0.000 0.485 93 R N -0.690 119.861 120.500 0.085 0.000 2.707 93 R HA 0.735 5.076 4.340 0.002 0.000 0.272 93 R C -3.218 173.146 176.300 0.106 0.000 1.011 93 R CA -1.522 54.621 56.100 0.071 0.000 0.893 93 R CB 1.659 31.980 30.300 0.035 0.000 1.233 93 R HN 0.403 nan 8.270 nan 0.000 0.464 94 P HA 0.485 nan 4.420 nan 0.000 0.277 94 P C -0.782 176.475 177.300 -0.073 0.000 1.271 94 P CA -0.669 62.355 63.100 -0.127 0.000 0.795 94 P CB 1.014 32.605 31.700 -0.182 0.000 1.101 95 G N -1.313 107.417 108.800 -0.117 0.000 2.139 95 G HA2 0.541 4.502 3.960 0.002 0.000 0.315 95 G HA3 0.541 4.502 3.960 0.002 0.000 0.315 95 G C -0.981 173.879 174.900 -0.067 0.000 1.599 95 G CA 0.043 45.092 45.100 -0.086 0.000 0.960 95 G HN 0.743 nan 8.290 nan 0.000 0.615 96 G N -0.594 108.130 108.800 -0.127 0.000 2.650 96 G HA2 1.109 5.070 3.960 0.002 0.000 0.310 96 G HA3 1.109 5.070 3.960 0.002 0.000 0.310 96 G C 0.077 174.939 174.900 -0.062 0.000 1.270 96 G CA 0.540 45.602 45.100 -0.064 0.000 0.810 96 G HN 2.433 nan 8.290 nan 0.000 0.493 97 G N -1.959 106.834 108.800 -0.012 0.000 2.353 97 G HA2 0.492 4.453 3.960 0.002 0.000 0.615 97 G HA3 0.492 4.453 3.960 0.002 0.000 0.615 97 G C 0.013 175.003 174.900 0.150 0.000 1.280 97 G CA 0.331 45.443 45.100 0.019 0.000 1.000 97 G HN 2.182 nan 8.290 nan 0.000 0.516 98 A N 0.063 122.978 122.820 0.159 0.000 2.515 98 A HA 0.541 4.863 4.320 0.002 0.000 0.263 98 A C 1.715 179.360 177.584 0.101 0.000 1.096 98 A CA 1.514 53.658 52.037 0.178 0.000 0.769 98 A CB -0.168 18.910 19.000 0.129 0.000 1.040 98 A HN 1.580 nan 8.150 nan 0.000 0.505 99 T N 3.035 117.637 114.554 0.080 0.000 2.699 99 T HA -0.205 4.146 4.350 0.002 0.000 0.268 99 T C 2.154 176.875 174.700 0.035 0.000 1.036 99 T CA 2.145 64.284 62.100 0.065 0.000 1.147 99 T CB -0.229 68.667 68.868 0.046 0.000 0.862 99 T HN 0.933 nan 8.240 nan 0.000 0.446 100 A N 1.136 123.970 122.820 0.024 0.000 2.121 100 A HA -0.065 4.257 4.320 0.002 0.000 0.218 100 A C 2.080 179.672 177.584 0.013 0.000 1.154 100 A CA 1.045 53.087 52.037 0.008 0.000 0.679 100 A CB -0.139 18.867 19.000 0.010 0.000 0.795 100 A HN 0.343 nan 8.150 nan 0.000 0.458 101 E N -1.134 119.083 120.200 0.030 0.000 2.476 101 E HA 0.170 4.522 4.350 0.002 0.000 0.199 101 E C 0.050 176.670 176.600 0.034 0.000 1.021 101 E CA -0.329 56.088 56.400 0.028 0.000 0.907 101 E CB -0.107 29.613 29.700 0.034 0.000 0.974 101 E HN 0.541 nan 8.360 nan 0.000 0.489 102 L N 2.127 123.378 121.223 0.046 0.000 2.534 102 L HA 0.044 4.385 4.340 0.002 0.000 0.271 102 L C 0.170 177.077 176.870 0.062 0.000 1.178 102 L CA -0.078 54.803 54.840 0.068 0.000 0.907 102 L CB 0.442 42.570 42.059 0.115 0.000 1.164 102 L HN -0.042 nan 8.230 nan 0.000 0.482 103 A N 3.721 126.580 122.820 0.065 0.000 2.511 103 A HA 0.001 4.323 4.320 0.002 0.000 0.242 103 A C 0.978 178.615 177.584 0.090 0.000 1.069 103 A CA 0.185 52.258 52.037 0.059 0.000 0.763 103 A CB 0.182 19.213 19.000 0.052 0.000 1.001 103 A HN 0.961 nan 8.150 nan 0.000 0.498 104 D N 0.950 121.387 120.400 0.062 0.000 2.133 104 D HA -0.171 4.471 4.640 0.002 0.000 0.195 104 D C 1.545 177.928 176.300 0.138 0.000 0.997 104 D CA 1.945 55.991 54.000 0.077 0.000 0.840 104 D CB 0.234 41.051 40.800 0.028 0.000 0.947 104 D HN 0.620 nan 8.370 nan 0.000 0.452 105 E N -0.177 120.081 120.200 0.097 0.000 2.110 105 E HA -0.150 4.202 4.350 0.002 0.000 0.193 105 E C 2.112 178.773 176.600 0.102 0.000 0.988 105 E CA 0.339 56.793 56.400 0.090 0.000 0.804 105 E CB -0.389 29.346 29.700 0.058 0.000 0.745 105 E HN 0.348 nan 8.360 nan 0.000 0.458 106 L N 0.732 122.019 121.223 0.108 0.000 2.027 106 L HA -0.115 4.226 4.340 0.002 0.000 0.206 106 L C 2.164 179.106 176.870 0.120 0.000 1.074 106 L CA 1.681 56.576 54.840 0.091 0.000 0.745 106 L CB -0.753 41.354 42.059 0.080 0.000 0.898 106 L HN 0.279 nan 8.230 nan 0.000 0.433 107 W N 0.309 121.613 121.300 0.008 0.000 2.335 107 W HA -0.247 4.415 4.660 0.003 0.000 0.311 107 W C 2.165 178.690 176.519 0.010 0.000 1.213 107 W CA 2.063 59.414 57.345 0.010 0.000 1.274 107 W CB -0.502 28.962 29.460 0.006 0.000 1.148 107 W HN 0.210 nan 8.180 nan 0.000 0.498 108 L N 0.484 121.872 121.223 0.275 0.000 2.079 108 L HA -0.250 4.091 4.340 0.002 0.000 0.210 108 L C 2.272 179.154 176.870 0.019 0.000 1.081 108 L CA 2.102 57.036 54.840 0.158 0.000 0.752 108 L CB -1.070 41.085 42.059 0.161 0.000 0.896 108 L HN -0.062 nan 8.230 nan 0.000 0.433 109 D N -0.543 119.866 120.400 0.015 0.000 2.149 109 D HA -0.132 4.510 4.640 0.002 0.000 0.201 109 D C 2.136 178.405 176.300 -0.052 0.000 0.972 109 D CA 0.719 54.713 54.000 -0.009 0.000 0.835 109 D CB 0.260 41.065 40.800 0.008 0.000 0.966 109 D HN -0.012 nan 8.370 nan 0.000 0.476 110 V N -0.212 119.644 119.914 -0.097 0.000 2.295 110 V HA -0.203 3.919 4.120 0.002 0.000 0.246 110 V C 2.549 178.528 176.094 -0.192 0.000 1.049 110 V CA 1.246 63.465 62.300 -0.134 0.000 1.024 110 V CB -0.410 31.303 31.823 -0.182 0.000 0.648 110 V HN 0.143 nan 8.190 nan 0.000 0.447 111 V N -0.035 119.699 119.914 -0.299 0.000 2.295 111 V HA -0.291 3.830 4.120 0.002 0.000 0.246 111 V C 2.465 178.479 176.094 -0.133 0.000 1.049 111 V CA 2.371 64.508 62.300 -0.271 0.000 1.024 111 V CB -0.576 31.055 31.823 -0.321 0.000 0.648 111 V HN 0.683 nan 8.190 nan 0.000 0.447 112 E N -0.196 119.955 120.200 -0.082 0.000 2.077 112 E HA -0.216 4.135 4.350 0.002 0.000 0.193 112 E C 2.160 178.736 176.600 -0.040 0.000 0.989 112 E CA 1.917 58.294 56.400 -0.038 0.000 0.800 112 E CB -0.073 29.621 29.700 -0.010 0.000 0.746 112 E HN 0.648 nan 8.360 nan 0.000 0.452 113 T N 0.814 115.340 114.554 -0.045 0.000 2.698 113 T HA -0.068 4.284 4.350 0.002 0.000 0.260 113 T C 1.572 176.245 174.700 -0.045 0.000 1.044 113 T CA 1.233 63.313 62.100 -0.034 0.000 1.149 113 T CB -0.283 68.573 68.868 -0.020 0.000 0.864 113 T HN 0.157 nan 8.240 nan 0.000 0.419 114 N N 0.887 119.548 118.700 -0.065 0.000 2.216 114 N HA 0.043 4.784 4.740 0.002 0.000 0.183 114 N C 1.539 176.989 175.510 -0.099 0.000 1.017 114 N CA 0.603 53.606 53.050 -0.079 0.000 0.861 114 N CB -0.275 38.146 38.487 -0.110 0.000 0.986 114 N HN 0.210 nan 8.380 nan 0.000 0.428 115 L N -0.137 121.020 121.223 -0.111 0.000 2.488 115 L HA 0.208 4.549 4.340 0.002 0.000 0.186 115 L C 1.819 178.618 176.870 -0.119 0.000 1.124 115 L CA 1.372 56.139 54.840 -0.121 0.000 0.838 115 L CB -1.035 40.953 42.059 -0.119 0.000 1.107 115 L HN -0.071 nan 8.230 nan 0.000 0.494 116 T N 0.065 114.574 114.554 -0.074 0.000 2.759 116 T HA -0.117 4.234 4.350 0.002 0.000 0.269 116 T C 1.656 176.355 174.700 -0.001 0.000 1.042 116 T CA 1.333 63.428 62.100 -0.009 0.000 1.140 116 T CB -0.918 67.958 68.868 0.014 0.000 0.864 116 T HN 0.583 nan 8.240 nan 0.000 0.455 117 G N 0.958 109.733 108.800 -0.041 0.000 2.418 117 G HA2 -0.169 3.792 3.960 0.002 0.000 0.217 117 G HA3 -0.169 3.792 3.960 0.002 0.000 0.217 117 G C 1.690 176.538 174.900 -0.087 0.000 1.158 117 G CA 0.798 45.867 45.100 -0.051 0.000 0.771 117 G HN 0.445 nan 8.290 nan 0.000 0.545 118 V N 0.569 120.415 119.914 -0.114 0.000 2.343 118 V HA -0.149 3.972 4.120 0.002 0.000 0.247 118 V C 2.333 178.273 176.094 -0.256 0.000 1.051 118 V CA 1.907 64.118 62.300 -0.148 0.000 1.036 118 V CB -0.633 31.098 31.823 -0.155 0.000 0.654 118 V HN 0.425 nan 8.190 nan 0.000 0.451 119 F N 1.491 121.117 119.950 -0.540 0.000 2.102 119 F HA -0.154 4.375 4.527 0.002 0.000 0.298 119 F C 2.526 178.215 175.800 -0.185 0.000 1.105 119 F CA 1.742 59.402 58.000 -0.567 0.000 1.239 119 F CB -0.460 38.229 39.000 -0.518 0.000 0.991 119 F HN -0.054 nan 8.300 nan 0.000 0.474 120 R N 0.082 120.280 120.500 -0.504 0.000 2.083 120 R HA -0.133 4.208 4.340 0.002 0.000 0.237 120 R C 2.204 178.300 176.300 -0.340 0.000 1.137 120 R CA 1.851 57.645 56.100 -0.511 0.000 0.951 120 R CB -0.907 29.272 30.300 -0.202 0.000 0.851 120 R HN 0.282 nan 8.270 nan 0.000 0.434 121 V N 0.413 120.206 119.914 -0.202 0.000 2.307 121 V HA -0.238 3.883 4.120 0.002 0.000 0.245 121 V C 2.158 178.185 176.094 -0.111 0.000 1.045 121 V CA 2.198 64.424 62.300 -0.123 0.000 1.024 121 V CB -0.598 31.186 31.823 -0.065 0.000 0.651 121 V HN 0.423 nan 8.190 nan 0.000 0.449 122 T N -0.342 114.156 114.554 -0.093 0.000 2.684 122 T HA -0.275 4.076 4.350 0.002 0.000 0.267 122 T C 1.959 176.629 174.700 -0.050 0.000 1.036 122 T CA 2.003 64.103 62.100 -0.000 0.000 1.148 122 T CB -0.232 68.750 68.868 0.191 0.000 0.863 122 T HN 0.458 nan 8.240 nan 0.000 0.436 123 K N 0.470 120.756 120.400 -0.189 0.000 2.032 123 K HA -0.162 4.159 4.320 0.002 0.000 0.209 123 K C 2.506 179.026 176.600 -0.134 0.000 1.048 123 K CA 1.159 57.329 56.287 -0.196 0.000 0.927 123 K CB -0.025 32.198 32.500 -0.461 0.000 0.712 123 K HN 0.164 nan 8.250 nan 0.000 0.441 124 Q N 0.264 119.971 119.800 -0.155 0.000 2.084 124 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 124 Q C 2.221 178.177 176.000 -0.073 0.000 0.978 124 Q CA 1.255 56.995 55.803 -0.106 0.000 0.844 124 Q CB -0.258 28.415 28.738 -0.107 0.000 0.898 124 Q HN 0.214 nan 8.270 nan 0.000 0.426 125 V N 1.055 120.931 119.914 -0.063 0.000 2.427 125 V HA -0.207 3.915 4.120 0.002 0.000 0.248 125 V C 2.385 178.461 176.094 -0.030 0.000 1.051 125 V CA 1.107 63.381 62.300 -0.043 0.000 1.048 125 V CB -0.476 31.331 31.823 -0.028 0.000 0.666 125 V HN 0.263 nan 8.190 nan 0.000 0.456 126 L N -0.903 120.305 121.223 -0.024 0.000 2.093 126 L HA -0.114 4.227 4.340 0.002 0.000 0.208 126 L C 2.537 179.397 176.870 -0.017 0.000 1.085 126 L CA 1.338 56.170 54.840 -0.013 0.000 0.755 126 L CB -0.406 41.654 42.059 0.002 0.000 0.904 126 L HN 0.293 nan 8.230 nan 0.000 0.435 127 K N -0.171 120.213 120.400 -0.026 0.000 2.189 127 K HA 0.148 4.469 4.320 0.002 0.000 0.218 127 K C 2.077 178.660 176.600 -0.029 0.000 1.031 127 K CA 0.983 57.256 56.287 -0.024 0.000 0.962 127 K CB -0.833 31.651 32.500 -0.026 0.000 1.005 127 K HN 0.043 nan 8.250 nan 0.000 0.459 128 A N 1.376 124.173 122.820 -0.038 0.000 1.978 128 A HA -0.114 4.207 4.320 0.002 0.000 0.220 128 A C 2.250 179.807 177.584 -0.045 0.000 1.170 128 A CA 2.263 54.276 52.037 -0.041 0.000 0.636 128 A CB -1.266 17.704 19.000 -0.050 0.000 0.810 128 A HN 0.518 nan 8.150 nan 0.000 0.448 129 G N -1.872 106.900 108.800 -0.047 0.000 2.559 129 G HA2 0.267 4.229 3.960 0.002 0.000 0.216 129 G HA3 0.267 4.229 3.960 0.002 0.000 0.216 129 G C 1.344 176.225 174.900 -0.032 0.000 1.126 129 G CA 0.742 45.814 45.100 -0.046 0.000 0.778 129 G HN 1.687 nan 8.290 nan 0.000 0.543 130 G N -0.261 108.524 108.800 -0.026 0.000 2.189 130 G HA2 -0.414 3.548 3.960 0.002 0.000 0.267 130 G HA3 -0.414 3.548 3.960 0.002 0.000 0.267 130 G C 1.151 176.042 174.900 -0.015 0.000 0.975 130 G CA 0.979 46.067 45.100 -0.019 0.000 0.644 130 G HN 0.456 nan 8.290 nan 0.000 0.537 131 M N -0.267 119.324 119.600 -0.015 0.000 2.080 131 M HA 0.082 4.563 4.480 0.002 0.000 0.260 131 M C 2.578 178.872 176.300 -0.011 0.000 1.068 131 M CA 2.126 57.418 55.300 -0.013 0.000 1.109 131 M CB -0.209 32.384 32.600 -0.012 0.000 1.342 131 M HN 0.398 nan 8.290 nan 0.000 0.405 132 L N -0.231 120.987 121.223 -0.010 0.000 2.012 132 L HA -0.261 4.081 4.340 0.002 0.000 0.210 132 L C 2.469 179.335 176.870 -0.008 0.000 1.073 132 L CA 1.777 56.613 54.840 -0.008 0.000 0.748 132 L CB -0.714 41.343 42.059 -0.004 0.000 0.891 132 L HN 0.455 nan 8.230 nan 0.000 0.431 133 E N 0.126 120.321 120.200 -0.008 0.000 2.077 133 E HA -0.291 4.060 4.350 0.002 0.000 0.193 133 E C 2.344 178.940 176.600 -0.007 0.000 0.989 133 E CA 1.221 57.617 56.400 -0.007 0.000 0.800 133 E CB 0.040 29.736 29.700 -0.008 0.000 0.746 133 E HN 0.276 nan 8.360 nan 0.000 0.452 134 R N -0.654 119.841 120.500 -0.009 0.000 2.115 134 R HA -0.092 4.249 4.340 0.002 0.000 0.230 134 R C 1.338 177.632 176.300 -0.009 0.000 1.111 134 R CA 1.277 57.372 56.100 -0.009 0.000 0.976 134 R CB -0.119 30.175 30.300 -0.009 0.000 0.870 134 R HN 0.341 nan 8.270 nan 0.000 0.445 135 G N 0.286 109.080 108.800 -0.010 0.000 2.136 135 G HA2 -0.282 3.679 3.960 0.002 0.000 0.242 135 G HA3 -0.282 3.679 3.960 0.002 0.000 0.242 135 G C 0.057 174.948 174.900 -0.014 0.000 0.989 135 G CA 0.721 45.814 45.100 -0.011 0.000 0.682 135 G HN 0.645 nan 8.290 nan 0.000 0.522 136 T N -2.911 111.634 114.554 -0.015 0.000 2.883 136 T HA 0.978 5.329 4.350 0.002 0.000 0.301 136 T C 0.053 174.742 174.700 -0.019 0.000 1.158 136 T CA 0.222 62.311 62.100 -0.018 0.000 1.007 136 T CB 2.635 71.493 68.868 -0.017 0.000 1.186 136 T HN 2.220 nan 8.240 nan 0.000 0.499 137 G N 0.877 109.663 108.800 -0.023 0.000 2.352 137 G HA2 0.473 4.434 3.960 0.002 0.000 0.302 137 G HA3 0.473 4.434 3.960 0.002 0.000 0.302 137 G C -2.162 172.721 174.900 -0.028 0.000 1.370 137 G CA -1.110 43.976 45.100 -0.022 0.000 0.918 137 G HN 0.732 nan 8.290 nan 0.000 0.610 138 R N -0.251 120.234 120.500 -0.026 0.000 2.538 138 R HA 0.562 4.903 4.340 0.002 0.000 0.292 138 R C -0.967 175.323 176.300 -0.017 0.000 1.008 138 R CA -0.679 55.403 56.100 -0.031 0.000 0.896 138 R CB 1.715 31.991 30.300 -0.041 0.000 1.187 138 R HN 0.517 nan 8.270 nan 0.000 0.440 139 I N 2.874 123.436 120.570 -0.014 0.000 2.389 139 I HA 0.369 4.541 4.170 0.002 0.000 0.288 139 I C -0.383 175.738 176.117 0.007 0.000 0.999 139 I CA -1.003 60.302 61.300 0.007 0.000 1.129 139 I CB 2.169 40.182 38.000 0.021 0.000 1.288 139 I HN 0.076 nan 8.210 nan 0.000 0.444 140 V N 6.102 126.025 119.914 0.016 0.000 2.444 140 V HA 0.398 4.520 4.120 0.002 0.000 0.294 140 V C -0.421 175.692 176.094 0.031 0.000 1.022 140 V CA -0.793 61.516 62.300 0.015 0.000 0.850 140 V CB 1.719 33.545 31.823 0.005 0.000 0.992 140 V HN 0.623 nan 8.190 nan 0.000 0.426 141 N N 4.771 123.494 118.700 0.038 0.000 2.408 141 N HA 0.463 5.205 4.740 0.002 0.000 0.280 141 N C -0.709 174.814 175.510 0.021 0.000 1.002 141 N CA -0.590 52.487 53.050 0.045 0.000 0.907 141 N CB 2.253 40.789 38.487 0.081 0.000 1.161 141 N HN 0.404 nan 8.380 nan 0.000 0.488 142 I N 2.154 122.734 120.570 0.017 0.000 2.308 142 I HA 0.178 4.350 4.170 0.002 0.000 0.293 142 I C 1.161 177.274 176.117 -0.007 0.000 1.078 142 I CA -0.179 61.127 61.300 0.010 0.000 1.292 142 I CB -0.292 37.721 38.000 0.021 0.000 1.423 142 I HN 0.500 nan 8.210 nan 0.000 0.493 143 A N 5.272 128.075 122.820 -0.029 0.000 3.469 143 A HA 0.765 5.086 4.320 0.002 0.000 0.198 143 A C 0.466 178.008 177.584 -0.070 0.000 2.008 143 A CA 0.208 52.203 52.037 -0.071 0.000 1.746 143 A CB 0.560 19.504 19.000 -0.093 0.000 1.237 143 A HN 0.629 nan 8.150 nan 0.000 0.358 144 S N -3.722 111.919 115.700 -0.098 0.000 2.712 144 S HA 0.280 4.752 4.470 0.002 0.000 0.279 144 S C 0.467 174.997 174.600 -0.116 0.000 1.025 144 S CA 0.682 58.841 58.200 -0.069 0.000 0.861 144 S CB -0.069 63.132 63.200 0.000 0.000 1.091 144 S HN 1.445 nan 8.310 nan 0.000 0.457 145 T N 0.544 115.033 114.554 -0.108 0.000 2.929 145 T HA 0.082 4.434 4.350 0.002 0.000 0.271 145 T C 1.935 176.572 174.700 -0.104 0.000 1.085 145 T CA 1.589 63.608 62.100 -0.136 0.000 1.125 145 T CB -0.968 67.824 68.868 -0.127 0.000 0.874 145 T HN 1.182 nan 8.240 nan 0.000 0.494 146 G N 0.751 109.527 108.800 -0.040 0.000 2.625 146 G HA2 0.227 4.189 3.960 0.002 0.000 0.214 146 G HA3 0.227 4.189 3.960 0.002 0.000 0.214 146 G C 1.332 176.222 174.900 -0.018 0.000 1.132 146 G CA 0.263 45.394 45.100 0.052 0.000 0.782 146 G HN 0.646 nan 8.290 nan 0.000 0.538 147 G N -0.331 108.335 108.800 -0.223 0.000 3.042 147 G HA2 0.183 4.144 3.960 0.002 0.000 0.212 147 G HA3 0.183 4.144 3.960 0.002 0.000 0.212 147 G C 1.368 175.639 174.900 -1.048 0.000 1.166 147 G CA 0.079 44.886 45.100 -0.488 0.000 0.767 147 G HN 0.460 nan 8.290 nan 0.000 0.546 148 K N -1.047 118.993 120.400 -0.601 0.000 2.511 148 K HA 0.219 4.541 4.320 0.002 0.000 0.209 148 K C 0.292 176.951 176.600 0.098 0.000 1.301 148 K CA 0.149 56.191 56.287 -0.409 0.000 0.967 148 K CB 0.924 33.069 32.500 -0.592 0.000 1.109 148 K HN 0.211 nan 8.250 nan 0.000 0.561 149 Q N -0.275 119.631 119.800 0.178 0.000 2.423 149 Q HA 0.395 4.737 4.340 0.002 0.000 0.278 149 Q C -0.591 175.583 176.000 0.289 0.000 1.097 149 Q CA -0.979 54.986 55.803 0.269 0.000 0.809 149 Q CB 2.143 30.979 28.738 0.164 0.000 1.391 149 Q HN 0.142 nan 8.270 nan 0.000 0.428 150 G N 0.260 109.180 108.800 0.200 0.000 2.442 150 G HA2 0.377 4.338 3.960 0.002 0.000 0.249 150 G HA3 0.377 4.338 3.960 0.002 0.000 0.249 150 G C -0.596 174.395 174.900 0.152 0.000 1.263 150 G CA -0.213 44.971 45.100 0.140 0.000 0.846 150 G HN 0.297 nan 8.290 nan 0.000 0.555 151 V N 3.397 123.413 119.914 0.170 0.000 2.334 151 V HA 0.143 4.264 4.120 0.002 0.000 0.281 151 V C 0.437 176.661 176.094 0.217 0.000 1.016 151 V CA -0.762 61.663 62.300 0.208 0.000 0.832 151 V CB 1.289 33.270 31.823 0.264 0.000 0.999 151 V HN 0.582 nan 8.190 nan 0.000 0.439 152 V N 5.572 125.625 119.914 0.232 0.000 2.617 152 V HA 0.046 4.168 4.120 0.002 0.000 0.304 152 V C 1.019 177.298 176.094 0.308 0.000 1.040 152 V CA 0.604 63.023 62.300 0.198 0.000 1.149 152 V CB -0.884 31.099 31.823 0.267 0.000 0.914 152 V HN 1.148 nan 8.190 nan 0.000 0.487 153 H N 1.422 120.595 119.070 0.171 0.000 2.936 153 H HA -0.160 4.398 4.556 0.002 0.000 0.276 153 H C 0.592 175.953 175.328 0.056 0.000 1.216 153 H CA 0.836 56.933 56.048 0.081 0.000 1.132 153 H CB -1.102 28.656 29.762 -0.006 0.000 1.303 153 H HN 0.990 nan 8.280 nan 0.000 0.370 154 A N -0.438 122.494 122.820 0.187 0.000 3.106 154 A HA 0.750 5.071 4.320 0.002 0.000 0.227 154 A C 1.472 179.171 177.584 0.191 0.000 0.920 154 A CA 0.410 52.554 52.037 0.178 0.000 1.088 154 A CB -0.081 19.053 19.000 0.223 0.000 1.233 154 A HN 0.486 nan 8.150 nan 0.000 0.503 155 A N 2.044 124.964 122.820 0.166 0.000 1.865 155 A HA -0.021 4.300 4.320 0.002 0.000 0.217 155 A C 0.423 178.098 177.584 0.153 0.000 1.191 155 A CA 2.237 54.386 52.037 0.187 0.000 0.623 155 A CB -1.201 17.943 19.000 0.240 0.000 0.826 155 A HN 0.477 nan 8.150 nan 0.000 0.444 156 P HA -0.201 nan 4.420 nan 0.000 0.217 156 P C 1.501 178.635 177.300 -0.277 0.000 1.150 156 P CA 1.507 64.365 63.100 -0.404 0.000 0.832 156 P CB -0.253 31.282 31.700 -0.275 0.000 0.787 157 Y N 1.589 121.796 120.300 -0.155 0.000 2.114 157 Y HA -0.156 4.396 4.550 0.002 0.000 0.284 157 Y C 2.619 178.492 175.900 -0.046 0.000 1.143 157 Y CA 2.034 60.076 58.100 -0.098 0.000 1.135 157 Y CB -0.885 37.554 38.460 -0.034 0.000 0.980 157 Y HN -0.117 nan 8.280 nan 0.000 0.499 158 S N 0.338 116.056 115.700 0.030 0.000 2.368 158 S HA -0.213 4.258 4.470 0.002 0.000 0.225 158 S C 2.264 176.862 174.600 -0.003 0.000 1.030 158 S CA 1.084 59.306 58.200 0.036 0.000 0.999 158 S CB -0.873 62.388 63.200 0.102 0.000 0.844 158 S HN 0.640 nan 8.310 nan 0.000 0.459 159 A N 1.932 124.702 122.820 -0.082 0.000 1.883 159 A HA -0.143 4.179 4.320 0.002 0.000 0.217 159 A C 2.410 179.927 177.584 -0.112 0.000 1.186 159 A CA 2.225 54.211 52.037 -0.086 0.000 0.624 159 A CB -1.156 17.803 19.000 -0.068 0.000 0.822 159 A HN 0.639 nan 8.150 nan 0.000 0.444 160 S N -0.424 115.131 115.700 -0.243 0.000 2.368 160 S HA -0.159 4.312 4.470 0.002 0.000 0.225 160 S C 1.859 176.347 174.600 -0.187 0.000 1.030 160 S CA 1.416 59.476 58.200 -0.233 0.000 0.999 160 S CB -0.282 62.743 63.200 -0.292 0.000 0.844 160 S HN 0.429 nan 8.310 nan 0.000 0.459 161 K N 0.935 121.174 120.400 -0.268 0.000 2.148 161 K HA 0.030 4.351 4.320 0.002 0.000 0.204 161 K C 2.110 178.640 176.600 -0.116 0.000 1.050 161 K CA 1.185 57.320 56.287 -0.254 0.000 0.942 161 K CB -0.738 31.491 32.500 -0.452 0.000 0.724 161 K HN 0.656 nan 8.250 nan 0.000 0.446 162 H N -0.333 118.658 119.070 -0.132 0.000 2.389 162 H HA -0.057 4.501 4.556 0.003 0.000 0.299 162 H C 2.047 177.359 175.328 -0.027 0.000 1.081 162 H CA 1.357 57.372 56.048 -0.056 0.000 1.345 162 H CB 0.123 29.872 29.762 -0.021 0.000 1.393 162 H HN 0.311 nan 8.280 nan 0.000 0.520 163 G N 0.464 109.312 108.800 0.080 0.000 2.440 163 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 163 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 163 G C 1.895 176.835 174.900 0.067 0.000 1.154 163 G CA 1.014 46.146 45.100 0.055 0.000 0.767 163 G HN 0.229 nan 8.290 nan 0.000 0.552 164 V N 0.402 120.328 119.914 0.020 0.000 2.343 164 V HA -0.168 3.954 4.120 0.002 0.000 0.247 164 V C 3.014 179.165 176.094 0.095 0.000 1.051 164 V CA 1.460 63.795 62.300 0.058 0.000 1.036 164 V CB -0.320 31.495 31.823 -0.014 0.000 0.654 164 V HN 0.257 nan 8.190 nan 0.000 0.451 165 V N 0.869 120.792 119.914 0.015 0.000 2.295 165 V HA -0.181 3.941 4.120 0.002 0.000 0.246 165 V C 2.654 178.770 176.094 0.038 0.000 1.049 165 V CA 2.231 64.526 62.300 -0.007 0.000 1.024 165 V CB -1.401 30.367 31.823 -0.092 0.000 0.648 165 V HN 0.606 nan 8.190 nan 0.000 0.447 166 G N -0.850 107.990 108.800 0.067 0.000 2.440 166 G HA2 -0.335 3.626 3.960 0.002 0.000 0.218 166 G HA3 -0.335 3.626 3.960 0.002 0.000 0.218 166 G C 1.569 176.529 174.900 0.099 0.000 1.154 166 G CA 1.093 46.240 45.100 0.078 0.000 0.767 166 G HN 0.483 nan 8.290 nan 0.000 0.552 167 F N 2.148 122.100 119.950 0.003 0.000 2.134 167 F HA -0.081 4.448 4.527 0.002 0.000 0.299 167 F C 2.831 178.641 175.800 0.016 0.000 1.097 167 F CA 2.084 60.093 58.000 0.014 0.000 1.264 167 F CB -0.600 38.417 39.000 0.029 0.000 1.001 167 F HN 0.110 nan 8.300 nan 0.000 0.479 168 T N 0.826 115.386 114.554 0.010 0.000 2.684 168 T HA -0.218 4.133 4.350 0.002 0.000 0.267 168 T C 1.949 176.566 174.700 -0.138 0.000 1.036 168 T CA 1.982 64.029 62.100 -0.090 0.000 1.148 168 T CB -0.255 68.619 68.868 0.009 0.000 0.863 168 T HN 0.264 nan 8.240 nan 0.000 0.436 169 K N 1.068 121.421 120.400 -0.079 0.000 2.026 169 K HA 0.046 4.367 4.320 0.002 0.000 0.208 169 K C 2.716 179.258 176.600 -0.096 0.000 1.048 169 K CA 1.202 57.449 56.287 -0.066 0.000 0.929 169 K CB -0.315 32.170 32.500 -0.026 0.000 0.713 169 K HN 0.274 nan 8.250 nan 0.000 0.439 170 A N 1.407 124.158 122.820 -0.115 0.000 1.902 170 A HA -0.156 4.165 4.320 0.002 0.000 0.217 170 A C 2.119 179.593 177.584 -0.183 0.000 1.181 170 A CA 1.234 53.199 52.037 -0.120 0.000 0.623 170 A CB -0.502 18.443 19.000 -0.091 0.000 0.818 170 A HN 0.225 nan 8.150 nan 0.000 0.443 171 L N -0.068 120.953 121.223 -0.337 0.000 2.109 171 L HA 0.074 4.416 4.340 0.002 0.000 0.207 171 L C 2.403 179.154 176.870 -0.198 0.000 1.086 171 L CA 2.072 56.707 54.840 -0.341 0.000 0.760 171 L CB -1.018 40.661 42.059 -0.633 0.000 0.910 171 L HN 0.302 nan 8.230 nan 0.000 0.437 172 G N -0.288 108.408 108.800 -0.174 0.000 2.446 172 G HA2 -0.248 3.714 3.960 0.002 0.000 0.217 172 G HA3 -0.248 3.714 3.960 0.002 0.000 0.217 172 G C 1.583 176.437 174.900 -0.078 0.000 1.168 172 G CA 1.177 46.213 45.100 -0.106 0.000 0.771 172 G HN 0.423 nan 8.290 nan 0.000 0.551 173 L N 0.080 121.258 121.223 -0.074 0.000 2.056 173 L HA -0.039 4.302 4.340 0.002 0.000 0.207 173 L C 2.757 179.598 176.870 -0.048 0.000 1.078 173 L CA 1.462 56.272 54.840 -0.051 0.000 0.749 173 L CB -0.430 41.603 42.059 -0.043 0.000 0.901 173 L HN 0.356 nan 8.230 nan 0.000 0.433 174 E N 0.782 120.945 120.200 -0.062 0.000 2.118 174 E HA -0.204 4.147 4.350 0.002 0.000 0.195 174 E C 1.894 178.469 176.600 -0.041 0.000 0.992 174 E CA 1.069 57.440 56.400 -0.048 0.000 0.804 174 E CB 0.074 29.740 29.700 -0.057 0.000 0.741 174 E HN 0.506 nan 8.360 nan 0.000 0.458 175 L N -0.136 121.057 121.223 -0.050 0.000 2.667 175 L HA 0.277 4.619 4.340 0.002 0.000 0.232 175 L C 2.109 178.958 176.870 -0.035 0.000 1.138 175 L CA 0.120 54.936 54.840 -0.039 0.000 0.921 175 L CB 0.231 42.264 42.059 -0.044 0.000 1.180 175 L HN 0.109 nan 8.230 nan 0.000 0.487 176 A N 0.586 123.385 122.820 -0.035 0.000 1.986 176 A HA -0.190 4.131 4.320 0.002 0.000 0.220 176 A C 2.244 179.814 177.584 -0.023 0.000 1.171 176 A CA 1.411 53.431 52.037 -0.029 0.000 0.640 176 A CB -0.267 18.717 19.000 -0.027 0.000 0.811 176 A HN 0.271 nan 8.150 nan 0.000 0.451 177 R N 0.156 120.644 120.500 -0.020 0.000 2.307 177 R HA 0.004 4.346 4.340 0.002 0.000 0.199 177 R C 1.195 177.486 176.300 -0.015 0.000 1.000 177 R CA 1.048 57.139 56.100 -0.016 0.000 1.023 177 R CB -1.164 29.128 30.300 -0.013 0.000 0.908 177 R HN 0.770 nan 8.270 nan 0.000 0.473 178 T N -3.767 110.776 114.554 -0.018 0.000 2.867 178 T HA 0.370 4.722 4.350 0.002 0.000 0.286 178 T C 1.272 175.960 174.700 -0.019 0.000 1.022 178 T CA -0.238 61.852 62.100 -0.017 0.000 0.933 178 T CB 1.444 70.302 68.868 -0.018 0.000 1.280 178 T HN 0.087 nan 8.240 nan 0.000 0.566 179 G N -0.366 108.422 108.800 -0.019 0.000 3.371 179 G HA2 0.393 4.355 3.960 0.002 0.000 0.248 179 G HA3 0.393 4.355 3.960 0.002 0.000 0.248 179 G C 0.153 175.037 174.900 -0.026 0.000 1.161 179 G CA -0.447 44.640 45.100 -0.022 0.000 0.796 179 G HN 0.692 nan 8.290 nan 0.000 0.539 180 I N 1.955 122.509 120.570 -0.027 0.000 2.359 180 I HA 0.337 4.508 4.170 0.002 0.000 0.294 180 I C 0.371 176.466 176.117 -0.037 0.000 0.987 180 I CA -0.593 60.689 61.300 -0.030 0.000 1.225 180 I CB 1.991 39.975 38.000 -0.027 0.000 1.366 180 I HN 0.028 nan 8.210 nan 0.000 0.466 181 T N 2.983 117.512 114.554 -0.042 0.000 2.918 181 T HA 0.764 5.115 4.350 0.002 0.000 0.286 181 T C -0.593 174.079 174.700 -0.047 0.000 1.026 181 T CA -0.743 61.328 62.100 -0.048 0.000 1.031 181 T CB 1.970 70.804 68.868 -0.057 0.000 1.046 181 T HN 0.224 nan 8.240 nan 0.000 0.479 182 V N 2.657 122.539 119.914 -0.052 0.000 2.482 182 V HA 0.560 4.681 4.120 0.002 0.000 0.295 182 V C -0.741 175.327 176.094 -0.044 0.000 1.026 182 V CA -0.840 61.430 62.300 -0.051 0.000 0.856 182 V CB 1.117 32.888 31.823 -0.085 0.000 1.001 182 V HN 1.047 nan 8.190 nan 0.000 0.424 183 N N 1.796 120.479 118.700 -0.027 0.000 2.455 183 N HA 0.898 5.639 4.740 0.002 0.000 0.278 183 N C -0.927 174.580 175.510 -0.004 0.000 1.291 183 N CA -0.613 52.425 53.050 -0.020 0.000 0.780 183 N CB 2.286 40.759 38.487 -0.023 0.000 1.520 183 N HN 0.862 nan 8.380 nan 0.000 0.486 184 A N 0.476 123.292 122.820 -0.007 0.000 2.371 184 A HA 0.687 5.008 4.320 0.002 0.000 0.311 184 A C -1.181 176.395 177.584 -0.013 0.000 1.068 184 A CA -0.546 51.487 52.037 -0.006 0.000 0.744 184 A CB 0.957 19.948 19.000 -0.015 0.000 1.239 184 A HN 0.381 nan 8.150 nan 0.000 0.435 185 V N 1.259 121.169 119.914 -0.008 0.000 2.398 185 V HA 0.285 4.406 4.120 0.002 0.000 0.286 185 V C -0.441 175.638 176.094 -0.025 0.000 1.026 185 V CA -0.458 61.838 62.300 -0.006 0.000 0.868 185 V CB 1.099 32.929 31.823 0.013 0.000 0.982 185 V HN 0.944 nan 8.190 nan 0.000 0.443 186 C N 7.586 126.859 119.300 -0.045 0.000 2.184 186 C HA 0.436 4.898 4.460 0.002 0.000 0.328 186 C C -2.276 172.683 174.990 -0.052 0.000 1.081 186 C CA -1.481 57.497 59.018 -0.067 0.000 1.533 186 C CB -0.121 27.548 27.740 -0.118 0.000 1.905 186 C HN 0.619 nan 8.230 nan 0.000 0.439 187 P HA 0.325 nan 4.420 nan 0.000 0.274 187 P C 0.487 177.755 177.300 -0.053 0.000 1.231 187 P CA 0.494 63.585 63.100 -0.015 0.000 0.790 187 P CB 0.866 32.577 31.700 0.019 0.000 0.951 188 G N 0.891 109.657 108.800 -0.057 0.000 2.975 188 G HA2 0.279 4.240 3.960 0.002 0.000 0.159 188 G HA3 0.279 4.240 3.960 0.002 0.000 0.159 188 G C -0.823 173.982 174.900 -0.157 0.000 1.525 188 G CA -0.460 44.551 45.100 -0.149 0.000 1.075 188 G HN 0.310 nan 8.290 nan 0.000 0.574 189 F N 0.673 120.616 119.950 -0.012 0.000 2.494 189 F HA 0.403 4.932 4.527 0.002 0.000 0.369 189 F C 0.430 176.352 175.800 0.203 0.000 1.098 189 F CA -0.034 57.985 58.000 0.031 0.000 1.154 189 F CB 0.984 39.820 39.000 -0.273 0.000 1.103 189 F HN -0.123 nan 8.300 nan 0.000 0.549 190 V N 2.910 123.086 119.914 0.436 0.000 2.513 190 V HA 0.269 4.391 4.120 0.002 0.000 0.299 190 V C -0.139 176.139 176.094 0.307 0.000 1.035 190 V CA -1.094 61.415 62.300 0.348 0.000 0.889 190 V CB 1.805 33.733 31.823 0.175 0.000 0.988 190 V HN 0.461 nan 8.190 nan 0.000 0.440 191 E N 3.796 124.098 120.200 0.171 0.000 2.029 191 E HA 0.433 4.784 4.350 0.002 0.000 0.276 191 E C 0.001 176.580 176.600 -0.036 0.000 1.163 191 E CA 0.190 56.527 56.400 -0.105 0.000 0.909 191 E CB 0.211 29.843 29.700 -0.115 0.000 1.046 191 E HN 0.970 nan 8.360 nan 0.000 0.406 192 T N 0.934 115.465 114.554 -0.039 0.000 2.762 192 T HA 0.437 4.788 4.350 0.002 0.000 0.301 192 T C -2.101 172.589 174.700 -0.017 0.000 1.299 192 T CA -1.594 60.501 62.100 -0.008 0.000 1.005 192 T CB 1.232 70.117 68.868 0.027 0.000 1.377 192 T HN 0.000 nan 8.240 nan 0.000 0.504 193 P HA -0.048 nan 4.420 nan 0.000 0.216 193 P C 1.724 179.031 177.300 0.011 0.000 1.150 193 P CA 1.081 64.178 63.100 -0.005 0.000 0.843 193 P CB -0.041 31.660 31.700 0.000 0.000 0.787 194 M N -1.034 118.583 119.600 0.028 0.000 2.279 194 M HA -0.136 4.345 4.480 0.002 0.000 0.264 194 M C 1.818 178.160 176.300 0.070 0.000 1.062 194 M CA 1.721 57.049 55.300 0.047 0.000 1.099 194 M CB -0.316 32.314 32.600 0.050 0.000 1.394 194 M HN -0.115 nan 8.290 nan 0.000 0.426 195 A N 0.287 123.146 122.820 0.065 0.000 1.902 195 A HA -0.078 4.243 4.320 0.002 0.000 0.217 195 A C 2.278 179.909 177.584 0.078 0.000 1.181 195 A CA 1.847 53.945 52.037 0.102 0.000 0.623 195 A CB -1.058 17.925 19.000 -0.027 0.000 0.818 195 A HN 0.637 nan 8.150 nan 0.000 0.443 196 A N -0.752 122.080 122.820 0.020 0.000 1.877 196 A HA -0.109 4.212 4.320 0.002 0.000 0.216 196 A C 2.490 180.093 177.584 0.032 0.000 1.186 196 A CA 2.168 54.212 52.037 0.013 0.000 0.620 196 A CB -1.085 17.904 19.000 -0.019 0.000 0.822 196 A HN 0.624 nan 8.150 nan 0.000 0.443 197 S N -0.584 115.143 115.700 0.044 0.000 2.387 197 S HA -0.145 4.326 4.470 0.002 0.000 0.230 197 S C 1.871 176.563 174.600 0.153 0.000 1.035 197 S CA 1.795 60.036 58.200 0.068 0.000 1.014 197 S CB -0.500 62.758 63.200 0.097 0.000 0.836 197 S HN 0.299 nan 8.310 nan 0.000 0.466 198 V N 2.108 122.123 119.914 0.169 0.000 2.379 198 V HA -0.087 4.034 4.120 0.002 0.000 0.245 198 V C 2.687 178.918 176.094 0.228 0.000 1.044 198 V CA 1.784 64.226 62.300 0.238 0.000 1.036 198 V CB -0.705 31.264 31.823 0.244 0.000 0.664 198 V HN 0.443 nan 8.190 nan 0.000 0.453 199 R N 0.800 121.389 120.500 0.148 0.000 2.080 199 R HA -0.226 4.115 4.340 0.002 0.000 0.236 199 R C 2.369 178.688 176.300 0.032 0.000 1.137 199 R CA 2.043 58.206 56.100 0.105 0.000 0.943 199 R CB -0.532 29.838 30.300 0.115 0.000 0.846 199 R HN 0.810 nan 8.270 nan 0.000 0.431 200 E N -0.061 120.126 120.200 -0.022 0.000 2.153 200 E HA -0.208 4.143 4.350 0.002 0.000 0.194 200 E C 1.696 178.189 176.600 -0.178 0.000 0.988 200 E CA 1.106 57.440 56.400 -0.110 0.000 0.811 200 E CB -0.333 29.268 29.700 -0.166 0.000 0.746 200 E HN 0.478 nan 8.360 nan 0.000 0.466 201 H N -0.558 118.448 119.070 -0.107 0.000 2.423 201 H HA -0.049 4.508 4.556 0.002 0.000 0.297 201 H C 1.054 176.119 175.328 -0.438 0.000 1.075 201 H CA 1.208 57.122 56.048 -0.223 0.000 1.342 201 H CB -0.024 29.618 29.762 -0.200 0.000 1.395 201 H HN 0.318 nan 8.280 nan 0.000 0.530 202 Y N -0.439 119.675 120.300 -0.309 0.000 2.500 202 Y HA -0.026 4.526 4.550 0.003 0.000 0.270 202 Y C 2.706 178.155 175.900 -0.752 0.000 1.134 202 Y CA 0.511 58.120 58.100 -0.817 0.000 1.293 202 Y CB 0.455 38.194 38.460 -1.200 0.000 1.063 202 Y HN 0.062 nan 8.280 nan 0.000 0.534 203 S N -0.360 115.206 115.700 -0.223 0.000 2.406 203 S HA -0.107 4.364 4.470 0.002 0.000 0.224 203 S C 1.205 175.765 174.600 -0.067 0.000 1.030 203 S CA 1.160 59.323 58.200 -0.061 0.000 0.958 203 S CB -0.103 63.085 63.200 -0.020 0.000 0.811 203 S HN 0.329 nan 8.310 nan 0.000 0.489 204 D N 0.742 121.061 120.400 -0.135 0.000 2.319 204 D HA 0.172 4.814 4.640 0.002 0.000 0.230 204 D C 0.881 177.102 176.300 -0.132 0.000 1.094 204 D CA 0.115 54.051 54.000 -0.107 0.000 0.856 204 D CB 0.670 41.404 40.800 -0.110 0.000 0.915 204 D HN 0.467 nan 8.370 nan 0.000 0.517 205 I N -1.955 118.495 120.570 -0.200 0.000 4.530 205 I HA 0.081 4.252 4.170 0.002 0.000 0.318 205 I C 0.488 176.623 176.117 0.030 0.000 1.257 205 I CA 0.244 61.416 61.300 -0.214 0.000 1.301 205 I CB 0.359 38.056 38.000 -0.505 0.000 1.297 205 I HN -0.155 nan 8.210 nan 0.000 0.451 206 W N 1.848 123.141 121.300 -0.011 0.000 3.197 206 W HA 0.368 5.029 4.660 0.001 0.000 0.274 206 W C 0.717 177.246 176.519 0.016 0.000 1.297 206 W CA 0.217 57.576 57.345 0.023 0.000 1.662 206 W CB -1.138 28.364 29.460 0.069 0.000 1.106 206 W HN 0.247 nan 8.180 nan 0.000 0.663 207 E N 0.941 121.253 120.200 0.187 0.000 2.230 207 E HA -0.190 4.162 4.350 0.002 0.000 0.206 207 E C -0.488 176.189 176.600 0.128 0.000 1.309 207 E CA 0.472 56.939 56.400 0.111 0.000 0.697 207 E CB -0.966 28.783 29.700 0.083 0.000 1.146 207 E HN 0.079 nan 8.360 nan 0.000 0.363 208 V N -1.817 118.189 119.914 0.154 0.000 3.105 208 V HA 0.807 4.929 4.120 0.002 0.000 0.311 208 V C 0.401 176.562 176.094 0.112 0.000 1.287 208 V CA -0.264 62.123 62.300 0.145 0.000 1.066 208 V CB 1.724 33.675 31.823 0.214 0.000 1.105 208 V HN 0.372 nan 8.190 nan 0.000 0.462 209 S N -0.224 115.537 115.700 0.101 0.000 2.645 209 S HA 0.277 4.748 4.470 0.002 0.000 0.266 209 S C 1.280 175.939 174.600 0.098 0.000 1.258 209 S CA 0.347 58.592 58.200 0.075 0.000 0.990 209 S CB 0.912 64.147 63.200 0.058 0.000 0.967 209 S HN 1.745 nan 8.310 nan 0.000 0.556 210 T N -2.016 112.579 114.554 0.069 0.000 2.915 210 T HA -0.061 4.291 4.350 0.002 0.000 0.269 210 T C 1.443 176.223 174.700 0.134 0.000 1.071 210 T CA 1.289 63.440 62.100 0.085 0.000 1.132 210 T CB -0.553 68.336 68.868 0.036 0.000 0.878 210 T HN 0.648 nan 8.240 nan 0.000 0.479 211 E N 1.440 121.700 120.200 0.099 0.000 2.072 211 E HA -0.088 4.264 4.350 0.002 0.000 0.191 211 E C 2.194 178.918 176.600 0.206 0.000 0.985 211 E CA 1.171 57.641 56.400 0.118 0.000 0.801 211 E CB -0.325 29.404 29.700 0.048 0.000 0.750 211 E HN 0.598 nan 8.360 nan 0.000 0.452 212 E N 0.109 120.407 120.200 0.163 0.000 2.110 212 E HA -0.108 4.244 4.350 0.002 0.000 0.193 212 E C 1.766 178.496 176.600 0.218 0.000 0.988 212 E CA 1.526 58.023 56.400 0.162 0.000 0.804 212 E CB -0.496 29.286 29.700 0.136 0.000 0.745 212 E HN 0.259 nan 8.360 nan 0.000 0.458 213 A N -0.140 122.852 122.820 0.287 0.000 1.930 213 A HA -0.089 4.232 4.320 0.002 0.000 0.217 213 A C 2.202 179.948 177.584 0.270 0.000 1.175 213 A CA 1.298 53.573 52.037 0.398 0.000 0.627 213 A CB -0.961 18.222 19.000 0.304 0.000 0.815 213 A HN 0.459 nan 8.150 nan 0.000 0.443 214 F N 1.463 121.480 119.950 0.112 0.000 2.046 214 F HA -0.218 4.310 4.527 0.002 0.000 0.297 214 F C 1.945 177.769 175.800 0.040 0.000 1.123 214 F CA 2.300 60.357 58.000 0.095 0.000 1.199 214 F CB -0.255 38.804 39.000 0.098 0.000 0.972 214 F HN 0.267 nan 8.300 nan 0.000 0.474 215 D N 0.012 120.511 120.400 0.165 0.000 2.149 215 D HA -0.223 4.419 4.640 0.002 0.000 0.198 215 D C 2.348 178.581 176.300 -0.112 0.000 0.990 215 D CA 1.369 55.378 54.000 0.016 0.000 0.839 215 D CB -0.465 40.406 40.800 0.117 0.000 0.948 215 D HN 0.348 nan 8.370 nan 0.000 0.460 216 R N 0.549 121.012 120.500 -0.061 0.000 2.075 216 R HA -0.064 4.278 4.340 0.002 0.000 0.232 216 R C 2.545 178.724 176.300 -0.202 0.000 1.126 216 R CA 0.702 56.730 56.100 -0.120 0.000 0.963 216 R CB -0.149 30.087 30.300 -0.107 0.000 0.858 216 R HN 0.124 nan 8.270 nan 0.000 0.435 217 I N 0.423 120.838 120.570 -0.258 0.000 2.142 217 I HA -0.270 3.902 4.170 0.002 0.000 0.240 217 I C 2.381 178.144 176.117 -0.590 0.000 1.078 217 I CA 1.900 62.886 61.300 -0.524 0.000 1.343 217 I CB -0.549 36.972 38.000 -0.797 0.000 1.046 217 I HN 0.399 nan 8.210 nan 0.000 0.405 218 T N -0.722 113.446 114.554 -0.643 0.000 2.929 218 T HA -0.075 4.276 4.350 0.002 0.000 0.271 218 T C 1.856 176.370 174.700 -0.310 0.000 1.085 218 T CA 0.963 62.733 62.100 -0.550 0.000 1.125 218 T CB -0.382 68.108 68.868 -0.629 0.000 0.874 218 T HN 0.359 nan 8.240 nan 0.000 0.494 219 A N 1.654 124.324 122.820 -0.250 0.000 1.968 219 A HA 0.111 4.433 4.320 0.002 0.000 0.217 219 A C 2.488 179.991 177.584 -0.135 0.000 1.169 219 A CA 1.222 53.165 52.037 -0.156 0.000 0.638 219 A CB -0.652 18.271 19.000 -0.127 0.000 0.812 219 A HN 0.513 nan 8.150 nan 0.000 0.446 220 R N -0.152 120.253 120.500 -0.159 0.000 2.090 220 R HA 0.002 4.344 4.340 0.002 0.000 0.228 220 R C -0.117 176.142 176.300 -0.068 0.000 1.110 220 R CA 0.803 56.843 56.100 -0.100 0.000 0.973 220 R CB -0.257 29.991 30.300 -0.087 0.000 0.869 220 R HN 0.254 nan 8.270 nan 0.000 0.440 221 V N 3.438 123.289 119.914 -0.104 0.000 2.485 221 V HA 0.030 4.152 4.120 0.002 0.000 0.287 221 V C -1.539 174.522 176.094 -0.055 0.000 1.022 221 V CA -0.801 61.464 62.300 -0.059 0.000 1.067 221 V CB 1.255 33.016 31.823 -0.103 0.000 0.967 221 V HN 0.257 nan 8.190 nan 0.000 0.479 222 P HA -0.206 nan 4.420 nan 0.000 0.216 222 P C 1.534 178.819 177.300 -0.026 0.000 1.157 222 P CA 1.571 64.657 63.100 -0.023 0.000 0.880 222 P CB 0.017 31.711 31.700 -0.009 0.000 0.791 223 I N -5.093 115.463 120.570 -0.023 0.000 3.334 223 I HA 0.209 4.380 4.170 0.002 0.000 0.282 223 I C 1.196 177.295 176.117 -0.029 0.000 1.313 223 I CA 0.752 62.041 61.300 -0.018 0.000 1.396 223 I CB -1.312 36.684 38.000 -0.007 0.000 1.054 223 I HN 0.047 nan 8.210 nan 0.000 0.495 224 G N 2.626 111.392 108.800 -0.057 0.000 2.225 224 G HA2 -0.321 3.640 3.960 0.002 0.000 0.267 224 G HA3 -0.321 3.640 3.960 0.002 0.000 0.267 224 G C 0.225 175.069 174.900 -0.093 0.000 1.024 224 G CA 0.704 45.755 45.100 -0.082 0.000 0.784 224 G HN 0.923 nan 8.290 nan 0.000 0.507 225 R N -2.712 117.730 120.500 -0.096 0.000 2.733 225 R HA 0.645 4.987 4.340 0.002 0.000 0.272 225 R C -0.777 175.484 176.300 -0.065 0.000 1.029 225 R CA -1.297 54.771 56.100 -0.053 0.000 0.888 225 R CB 0.780 31.106 30.300 0.044 0.000 1.251 225 R HN 0.055 nan 8.270 nan 0.000 0.464 226 Y N 0.477 120.780 120.300 0.006 0.000 2.336 226 Y HA 0.246 4.797 4.550 0.002 0.000 0.331 226 Y C 0.634 176.577 175.900 0.072 0.000 1.211 226 Y CA 0.051 58.187 58.100 0.061 0.000 1.346 226 Y CB 1.307 39.827 38.460 0.100 0.000 1.271 226 Y HN 0.254 nan 8.280 nan 0.000 0.538 227 V N 3.936 123.997 119.914 0.245 0.000 2.834 227 V HA 0.096 4.217 4.120 0.002 0.000 0.301 227 V C -0.035 176.160 176.094 0.169 0.000 1.066 227 V CA -0.826 61.569 62.300 0.158 0.000 1.052 227 V CB 1.150 33.044 31.823 0.118 0.000 1.021 227 V HN 0.608 nan 8.190 nan 0.000 0.480 228 Q N 3.524 123.392 119.800 0.113 0.000 2.222 228 Q HA 0.313 4.654 4.340 0.002 0.000 0.252 228 Q C -1.787 174.256 176.000 0.073 0.000 0.926 228 Q CA -2.072 53.786 55.803 0.091 0.000 0.899 228 Q CB 1.465 30.245 28.738 0.070 0.000 1.250 228 Q HN 0.347 nan 8.270 nan 0.000 0.441 229 P HA -0.221 nan 4.420 nan 0.000 0.217 229 P C 1.273 178.599 177.300 0.044 0.000 1.151 229 P CA 1.939 65.070 63.100 0.051 0.000 0.849 229 P CB 0.252 31.977 31.700 0.041 0.000 0.787 230 S N -0.716 115.008 115.700 0.040 0.000 2.399 230 S HA -0.187 4.284 4.470 0.002 0.000 0.231 230 S C 1.819 176.441 174.600 0.036 0.000 1.022 230 S CA 1.150 59.371 58.200 0.034 0.000 0.983 230 S CB -1.092 62.126 63.200 0.030 0.000 0.803 230 S HN 0.268 nan 8.310 nan 0.000 0.480 231 E N 0.821 121.045 120.200 0.041 0.000 2.107 231 E HA -0.029 4.323 4.350 0.002 0.000 0.191 231 E C 2.069 178.692 176.600 0.039 0.000 0.982 231 E CA 1.085 57.508 56.400 0.038 0.000 0.809 231 E CB -0.261 29.463 29.700 0.041 0.000 0.756 231 E HN 0.426 nan 8.360 nan 0.000 0.459 232 V N 1.374 121.313 119.914 0.043 0.000 2.358 232 V HA -0.213 3.909 4.120 0.002 0.000 0.246 232 V C 2.336 178.455 176.094 0.042 0.000 1.047 232 V CA 1.723 64.048 62.300 0.041 0.000 1.035 232 V CB -0.628 31.220 31.823 0.043 0.000 0.658 232 V HN 0.290 nan 8.190 nan 0.000 0.452 233 A N -0.004 122.840 122.820 0.040 0.000 1.972 233 A HA -0.252 4.069 4.320 0.002 0.000 0.219 233 A C 2.174 179.785 177.584 0.045 0.000 1.169 233 A CA 2.009 54.069 52.037 0.038 0.000 0.635 233 A CB -0.453 18.566 19.000 0.032 0.000 0.810 233 A HN 0.561 nan 8.150 nan 0.000 0.446 234 E N -0.362 119.866 120.200 0.046 0.000 2.077 234 E HA -0.185 4.167 4.350 0.002 0.000 0.193 234 E C 1.955 178.607 176.600 0.086 0.000 0.989 234 E CA 1.634 58.067 56.400 0.054 0.000 0.800 234 E CB -0.320 29.403 29.700 0.039 0.000 0.746 234 E HN 0.621 nan 8.360 nan 0.000 0.452 235 M N -0.671 118.979 119.600 0.084 0.000 2.175 235 M HA -0.117 4.365 4.480 0.002 0.000 0.264 235 M C 1.696 178.080 176.300 0.141 0.000 1.063 235 M CA 1.156 56.535 55.300 0.132 0.000 1.119 235 M CB 0.121 32.777 32.600 0.093 0.000 1.377 235 M HN 0.092 nan 8.290 nan 0.000 0.415 236 V N 0.870 120.831 119.914 0.078 0.000 2.407 236 V HA -0.230 3.891 4.120 0.002 0.000 0.248 236 V C 2.685 178.798 176.094 0.032 0.000 1.055 236 V CA 1.842 64.168 62.300 0.043 0.000 1.049 236 V CB -1.502 30.339 31.823 0.031 0.000 0.662 236 V HN 0.648 nan 8.190 nan 0.000 0.455 237 A N -0.537 122.316 122.820 0.055 0.000 1.933 237 A HA -0.263 4.059 4.320 0.002 0.000 0.218 237 A C 2.179 179.800 177.584 0.061 0.000 1.175 237 A CA 2.080 54.145 52.037 0.047 0.000 0.628 237 A CB -0.744 18.289 19.000 0.055 0.000 0.814 237 A HN 0.678 nan 8.150 nan 0.000 0.444 238 Y N 0.610 120.910 120.300 -0.000 0.000 2.145 238 Y HA -0.134 4.418 4.550 0.002 0.000 0.286 238 Y C 1.838 177.737 175.900 -0.002 0.000 1.145 238 Y CA 1.720 59.819 58.100 -0.001 0.000 1.148 238 Y CB -0.517 37.942 38.460 -0.002 0.000 0.981 238 Y HN 0.188 nan 8.280 nan 0.000 0.507 239 L N 0.545 121.538 121.223 -0.382 0.000 2.083 239 L HA -0.180 4.161 4.340 0.002 0.000 0.209 239 L C 2.432 179.132 176.870 -0.284 0.000 1.083 239 L CA 1.828 56.400 54.840 -0.446 0.000 0.752 239 L CB -0.712 41.241 42.059 -0.175 0.000 0.899 239 L HN 0.480 nan 8.230 nan 0.000 0.433 240 I N -2.620 117.852 120.570 -0.162 0.000 3.428 240 I HA 0.182 4.353 4.170 0.002 0.000 0.286 240 I C 1.284 177.339 176.117 -0.104 0.000 1.287 240 I CA -0.082 61.154 61.300 -0.107 0.000 1.396 240 I CB -0.800 37.167 38.000 -0.056 0.000 1.062 240 I HN -0.013 nan 8.210 nan 0.000 0.471 241 G N 2.374 111.095 108.800 -0.133 0.000 2.569 241 G HA2 0.283 4.245 3.960 0.002 0.000 0.249 241 G HA3 0.283 4.245 3.960 0.002 0.000 0.249 241 G C -1.431 173.412 174.900 -0.095 0.000 1.216 241 G CA -0.789 44.259 45.100 -0.088 0.000 0.845 241 G HN 0.133 nan 8.290 nan 0.000 0.568 242 P HA -0.064 nan 4.420 nan 0.000 0.221 242 P C 1.689 178.965 177.300 -0.040 0.000 1.150 242 P CA 1.315 64.388 63.100 -0.044 0.000 0.800 242 P CB 0.121 31.807 31.700 -0.024 0.000 0.787 243 G N 0.234 109.018 108.800 -0.026 0.000 2.625 243 G HA2 -0.012 3.950 3.960 0.002 0.000 0.214 243 G HA3 -0.012 3.950 3.960 0.002 0.000 0.214 243 G C 1.369 176.260 174.900 -0.015 0.000 1.132 243 G CA 0.578 45.682 45.100 0.007 0.000 0.782 243 G HN 0.413 nan 8.290 nan 0.000 0.538 244 A N 0.124 122.866 122.820 -0.130 0.000 2.460 244 A HA 0.713 5.035 4.320 0.002 0.000 0.258 244 A C 2.202 179.702 177.584 -0.140 0.000 1.300 244 A CA 0.939 52.838 52.037 -0.231 0.000 0.913 244 A CB -0.042 18.584 19.000 -0.624 0.000 1.031 244 A HN 0.424 nan 8.150 nan 0.000 0.512 245 A N -0.019 122.752 122.820 -0.082 0.000 2.024 245 A HA 0.128 4.449 4.320 0.002 0.000 0.220 245 A C 2.179 179.738 177.584 -0.041 0.000 1.164 245 A CA 1.717 53.720 52.037 -0.058 0.000 0.643 245 A CB -0.454 18.523 19.000 -0.038 0.000 0.806 245 A HN 1.074 nan 8.150 nan 0.000 0.451 246 A N -0.817 121.987 122.820 -0.026 0.000 2.167 246 A HA 0.365 4.686 4.320 0.002 0.000 0.214 246 A C 0.708 178.288 177.584 -0.007 0.000 1.151 246 A CA 0.513 52.544 52.037 -0.009 0.000 0.735 246 A CB -0.226 18.779 19.000 0.009 0.000 0.802 246 A HN 0.287 nan 8.150 nan 0.000 0.467 247 V N 0.798 120.699 119.914 -0.022 0.000 2.348 247 V HA 0.526 4.647 4.120 0.002 0.000 0.270 247 V C 0.104 176.177 176.094 -0.035 0.000 1.037 247 V CA 0.109 62.400 62.300 -0.015 0.000 0.872 247 V CB 0.573 32.388 31.823 -0.013 0.000 1.002 247 V HN 0.321 nan 8.190 nan 0.000 0.464 248 T N 3.361 117.901 114.554 -0.023 0.000 2.889 248 T HA 0.585 4.937 4.350 0.002 0.000 0.315 248 T C 0.206 174.889 174.700 -0.028 0.000 1.291 248 T CA 0.610 62.690 62.100 -0.033 0.000 1.028 248 T CB 1.556 70.401 68.868 -0.038 0.000 1.235 248 T HN 1.871 nan 8.240 nan 0.000 0.491 249 A N 2.190 124.987 122.820 -0.038 0.000 2.860 249 A HA -0.105 4.216 4.320 0.002 0.000 0.267 249 A C 0.163 177.733 177.584 -0.025 0.000 1.421 249 A CA 1.112 53.125 52.037 -0.040 0.000 0.831 249 A CB -1.930 17.047 19.000 -0.038 0.000 1.041 249 A HN 0.656 nan 8.150 nan 0.000 0.623 250 Q N -1.059 118.729 119.800 -0.019 0.000 2.257 250 Q HA 0.735 5.076 4.340 0.002 0.000 0.262 250 Q C -0.123 175.866 176.000 -0.019 0.000 0.997 250 Q CA 0.249 56.046 55.803 -0.010 0.000 0.873 250 Q CB 1.921 30.662 28.738 0.005 0.000 1.312 250 Q HN 1.246 nan 8.270 nan 0.000 0.450 251 A N 2.609 125.412 122.820 -0.030 0.000 2.360 251 A HA 0.564 4.886 4.320 0.002 0.000 0.309 251 A C -0.989 176.558 177.584 -0.061 0.000 1.311 251 A CA -0.506 51.498 52.037 -0.055 0.000 0.805 251 A CB 0.050 18.996 19.000 -0.091 0.000 1.144 251 A HN 0.458 nan 8.150 nan 0.000 0.486 252 L N 2.438 123.640 121.223 -0.034 0.000 2.307 252 L HA 0.432 4.774 4.340 0.002 0.000 0.282 252 L C -0.068 176.777 176.870 -0.041 0.000 1.051 252 L CA -0.380 54.446 54.840 -0.024 0.000 0.804 252 L CB 1.009 43.082 42.059 0.023 0.000 1.197 252 L HN 0.547 nan 8.230 nan 0.000 0.431 253 N N 1.703 120.371 118.700 -0.054 0.000 2.473 253 N HA 0.486 5.228 4.740 0.002 0.000 0.291 253 N C -0.873 174.620 175.510 -0.030 0.000 1.083 253 N CA -0.462 52.553 53.050 -0.058 0.000 0.951 253 N CB 2.413 40.851 38.487 -0.083 0.000 1.164 253 N HN 0.252 nan 8.380 nan 0.000 0.480 254 V N 1.223 121.124 119.914 -0.022 0.000 2.383 254 V HA 0.137 4.258 4.120 0.002 0.000 0.261 254 V C 0.536 176.627 176.094 -0.005 0.000 0.987 254 V CA -0.649 61.649 62.300 -0.004 0.000 0.853 254 V CB -0.083 31.747 31.823 0.012 0.000 1.095 254 V HN 0.984 nan 8.190 nan 0.000 0.461 255 C N -0.827 118.466 119.300 -0.012 0.000 3.525 255 C HA 0.606 5.068 4.460 0.002 0.000 0.289 255 C C 1.645 176.636 174.990 0.002 0.000 1.496 255 C CA -0.079 58.931 59.018 -0.014 0.000 1.804 255 C CB -0.335 27.381 27.740 -0.041 0.000 2.708 255 C HN 1.174 nan 8.230 nan 0.000 0.642 256 G N 0.969 109.772 108.800 0.005 0.000 2.179 256 G HA2 0.232 4.193 3.960 0.002 0.000 0.257 256 G HA3 0.232 4.193 3.960 0.002 0.000 0.257 256 G C 1.257 176.158 174.900 0.000 0.000 1.010 256 G CA 0.958 46.061 45.100 0.005 0.000 0.736 256 G HN 2.282 nan 8.290 nan 0.000 0.513 257 G N -1.879 106.919 108.800 -0.002 0.000 2.175 257 G HA2 -0.147 3.814 3.960 0.002 0.000 0.244 257 G HA3 -0.147 3.814 3.960 0.002 0.000 0.244 257 G C 1.118 176.021 174.900 0.006 0.000 0.982 257 G CA 0.915 46.015 45.100 0.001 0.000 0.641 257 G HN 1.491 nan 8.290 nan 0.000 0.527 258 L N 1.567 122.793 121.223 0.005 0.000 2.141 258 L HA 0.397 4.739 4.340 0.002 0.000 0.209 258 L C 1.883 178.755 176.870 0.002 0.000 1.094 258 L CA 2.127 56.975 54.840 0.013 0.000 0.763 258 L CB -0.438 41.629 42.059 0.012 0.000 0.908 258 L HN 0.490 nan 8.230 nan 0.000 0.437 259 G N -0.613 108.175 108.800 -0.020 0.000 2.333 259 G HA2 0.075 4.036 3.960 0.002 0.000 0.290 259 G HA3 0.075 4.036 3.960 0.002 0.000 0.290 259 G C 0.407 175.314 174.900 0.012 0.000 1.150 259 G CA -0.421 44.658 45.100 -0.035 0.000 0.895 259 G HN 0.222 nan 8.290 nan 0.000 0.444 260 N N 0.591 119.340 118.700 0.082 0.000 2.467 260 N HA 0.048 4.789 4.740 0.002 0.000 0.184 260 N C -0.081 175.578 175.510 0.248 0.000 1.106 260 N CA 0.795 53.935 53.050 0.151 0.000 0.892 260 N CB 0.046 38.639 38.487 0.177 0.000 0.969 260 N HN 0.792 nan 8.380 nan 0.000 0.454 261 Y N 0.000 120.298 120.300 -0.004 0.000 2.660 261 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 261 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 261 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758