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 2yys_1_A DATA FIRST_RESID 1 DATA SEQUENCE MREEIGYVPV GEAELYVEDV GPVEGPALFV LHGGPGGNAY VLREGLQDYL DATA SEQUENCE EGFRVVYFDQ RGSGRSLELP QDPRLFTVDA LVEDTLLLAE ALGVERFGLL DATA SEQUENCE AHGFGAVVAL EVLRRFPQAE GAILLAPWVN FPWLAARLAE AAGLAPLPDP DATA SEQUENCE EENLKEALKR EEPKALFDRL MFPTPRGRMA YEWLAEGAGI LGSDAPGLAF DATA SEQUENCE LRNGLWRLDY TPYLTPERRP LYVLVGERDG TSYPYAEEVA SRLRAPIRVL DATA SEQUENCE PEAGHYLWID APEAFEEAFK EALAALVPAL RGPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 R N 3.146 123.650 120.500 0.007 0.000 2.442 2 R HA 0.259 4.598 4.340 -0.002 0.000 0.291 2 R C -0.889 175.417 176.300 0.011 0.000 1.069 2 R CA 0.536 56.639 56.100 0.005 0.000 1.022 2 R CB 0.690 30.991 30.300 0.002 0.000 0.976 2 R HN 0.750 nan 8.270 nan 0.000 0.443 3 E N 3.564 123.769 120.200 0.007 0.000 2.334 3 E HA 0.116 4.465 4.350 -0.002 0.000 0.280 3 E C -1.556 175.044 176.600 -0.001 0.000 0.899 3 E CA -0.574 55.832 56.400 0.010 0.000 0.813 3 E CB 1.186 30.895 29.700 0.015 0.000 1.318 3 E HN 0.510 nan 8.360 nan 0.000 0.399 4 E N 5.001 125.194 120.200 -0.011 0.000 2.182 4 E HA 0.404 4.753 4.350 -0.002 0.000 0.258 4 E C -0.485 176.087 176.600 -0.046 0.000 0.879 4 E CA -0.501 55.884 56.400 -0.024 0.000 0.754 4 E CB 1.530 31.213 29.700 -0.027 0.000 1.162 4 E HN 0.517 nan 8.360 nan 0.000 0.419 5 I N 1.605 122.145 120.570 -0.051 0.000 2.433 5 I HA 0.713 4.882 4.170 -0.002 0.000 0.292 5 I C 0.568 176.631 176.117 -0.089 0.000 1.001 5 I CA -0.579 60.659 61.300 -0.105 0.000 1.119 5 I CB 2.015 39.985 38.000 -0.050 0.000 1.289 5 I HN 0.513 nan 8.210 nan 0.000 0.438 6 G N 4.206 112.931 108.800 -0.125 0.000 2.488 6 G HA2 0.385 4.344 3.960 -0.002 0.000 0.301 6 G HA3 0.385 4.344 3.960 -0.002 0.000 0.301 6 G C -2.109 172.866 174.900 0.125 0.000 1.339 6 G CA -0.446 44.641 45.100 -0.022 0.000 0.803 6 G HN 0.155 nan 8.290 nan 0.000 0.482 7 Y N 0.230 120.529 120.300 -0.002 0.000 2.326 7 Y HA 0.561 5.110 4.550 -0.002 0.000 0.337 7 Y C 0.352 176.252 175.900 0.000 0.000 1.023 7 Y CA -1.379 56.738 58.100 0.029 0.000 1.143 7 Y CB 1.693 40.193 38.460 0.066 0.000 1.183 7 Y HN 0.218 nan 8.280 nan 0.000 0.485 8 V N 7.424 127.398 119.914 0.100 0.000 2.357 8 V HA 0.327 4.446 4.120 -0.002 0.000 0.284 8 V C -2.248 173.843 176.094 -0.006 0.000 1.018 8 V CA -2.372 59.942 62.300 0.024 0.000 0.841 8 V CB 1.462 33.268 31.823 -0.028 0.000 0.991 8 V HN 0.583 nan 8.190 nan 0.000 0.437 9 P HA 0.138 nan 4.420 nan 0.000 0.267 9 P C 0.249 177.528 177.300 -0.036 0.000 1.205 9 P CA 0.286 63.378 63.100 -0.013 0.000 0.765 9 P CB 1.055 32.757 31.700 0.002 0.000 0.828 10 V N 1.836 121.723 119.914 -0.045 0.000 3.346 10 V HA 0.319 4.438 4.120 -0.002 0.000 0.309 10 V C 1.310 177.375 176.094 -0.048 0.000 1.457 10 V CA 1.162 63.427 62.300 -0.059 0.000 1.069 10 V CB -0.068 31.710 31.823 -0.076 0.000 0.944 10 V HN 0.945 nan 8.190 nan 0.000 0.449 11 G N 1.072 109.850 108.800 -0.037 0.000 4.240 11 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.254 11 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.254 11 G C 0.706 175.585 174.900 -0.034 0.000 1.712 11 G CA 0.290 45.371 45.100 -0.032 0.000 1.374 11 G HN 0.384 nan 8.290 nan 0.000 0.631 12 E N 1.590 121.764 120.200 -0.044 0.000 2.358 12 E HA 0.458 4.807 4.350 -0.002 0.000 0.195 12 E C 0.959 177.524 176.600 -0.058 0.000 1.010 12 E CA 0.808 57.175 56.400 -0.056 0.000 0.856 12 E CB 0.424 30.079 29.700 -0.076 0.000 0.795 12 E HN 0.895 nan 8.360 nan 0.000 0.504 13 A N 1.107 123.898 122.820 -0.049 0.000 2.594 13 A HA 0.457 4.776 4.320 -0.002 0.000 0.291 13 A C -1.334 176.218 177.584 -0.053 0.000 1.105 13 A CA -0.721 51.288 52.037 -0.047 0.000 0.694 13 A CB 1.536 20.515 19.000 -0.034 0.000 1.291 13 A HN -0.038 nan 8.150 nan 0.000 0.410 14 E N 0.890 121.037 120.200 -0.089 0.000 2.165 14 E HA 0.509 4.858 4.350 -0.002 0.000 0.266 14 E C -1.324 175.127 176.600 -0.249 0.000 0.889 14 E CA -0.412 55.898 56.400 -0.151 0.000 0.756 14 E CB 1.807 31.407 29.700 -0.167 0.000 1.131 14 E HN 0.518 nan 8.360 nan 0.000 0.411 15 L N 3.108 124.248 121.223 -0.139 0.000 2.309 15 L HA 0.339 4.678 4.340 -0.002 0.000 0.282 15 L C -0.252 176.633 176.870 0.024 0.000 1.036 15 L CA -1.085 53.743 54.840 -0.020 0.000 0.806 15 L CB 0.520 42.627 42.059 0.080 0.000 1.220 15 L HN 0.558 nan 8.230 nan 0.000 0.429 16 Y N 3.637 123.958 120.300 0.035 0.000 2.496 16 Y HA 0.327 4.876 4.550 -0.001 0.000 0.334 16 Y C -0.544 175.516 175.900 0.267 0.000 1.080 16 Y CA -0.011 58.249 58.100 0.267 0.000 1.355 16 Y CB 0.624 39.267 38.460 0.306 0.000 1.193 16 Y HN 0.243 nan 8.280 nan 0.000 0.523 17 V N 6.812 126.515 119.914 -0.351 0.000 2.588 17 V HA 0.319 4.438 4.120 -0.002 0.000 0.304 17 V C -1.011 174.874 176.094 -0.349 0.000 1.042 17 V CA -1.102 61.085 62.300 -0.188 0.000 0.877 17 V CB 2.011 33.782 31.823 -0.087 0.000 0.996 17 V HN 0.695 nan 8.190 nan 0.000 0.425 18 E N 2.622 122.753 120.200 -0.116 0.000 2.141 18 E HA 0.317 4.666 4.350 -0.002 0.000 0.259 18 E C -1.359 175.270 176.600 0.049 0.000 0.883 18 E CA -0.558 55.829 56.400 -0.021 0.000 0.744 18 E CB 1.805 31.565 29.700 0.100 0.000 1.150 18 E HN 0.609 nan 8.360 nan 0.000 0.420 19 D N 3.463 123.848 120.400 -0.024 0.000 2.396 19 D HA 0.225 4.864 4.640 -0.002 0.000 0.225 19 D C -1.147 175.145 176.300 -0.014 0.000 1.121 19 D CA -0.527 53.437 54.000 -0.060 0.000 0.853 19 D CB 0.899 41.648 40.800 -0.085 0.000 1.043 19 D HN 0.069 nan 8.370 nan 0.000 0.500 20 V N 2.880 122.799 119.914 0.008 0.000 2.604 20 V HA 0.914 5.033 4.120 -0.002 0.000 0.305 20 V C 0.750 176.865 176.094 0.035 0.000 1.043 20 V CA 0.051 62.384 62.300 0.056 0.000 0.888 20 V CB 1.141 33.067 31.823 0.172 0.000 0.995 20 V HN 0.882 nan 8.190 nan 0.000 0.429 21 G N 5.658 114.479 108.800 0.035 0.000 2.655 21 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.680 21 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.680 21 G C -3.183 171.724 174.900 0.013 0.000 1.302 21 G CA -0.909 44.210 45.100 0.032 0.000 0.872 21 G HN 0.645 nan 8.290 nan 0.000 0.540 22 P HA 0.212 nan 4.420 nan 0.000 0.263 22 P C 1.138 178.436 177.300 -0.002 0.000 1.195 22 P CA 0.212 63.310 63.100 -0.004 0.000 0.762 22 P CB 1.262 32.952 31.700 -0.016 0.000 0.799 23 V N 3.310 123.222 119.914 -0.004 0.000 2.594 23 V HA -0.196 3.923 4.120 -0.002 0.000 0.253 23 V C 1.607 177.704 176.094 0.005 0.000 1.069 23 V CA 2.000 64.299 62.300 -0.002 0.000 1.082 23 V CB -0.653 31.168 31.823 -0.004 0.000 0.680 23 V HN 0.536 nan 8.190 nan 0.000 0.469 24 E N -0.496 119.705 120.200 0.001 0.000 2.481 24 E HA 0.226 4.575 4.350 -0.002 0.000 0.198 24 E C 1.069 177.668 176.600 -0.001 0.000 1.027 24 E CA 0.236 56.639 56.400 0.003 0.000 0.900 24 E CB 0.391 30.089 29.700 -0.002 0.000 0.993 24 E HN 0.666 nan 8.360 nan 0.000 0.482 25 G N 2.692 111.487 108.800 -0.007 0.000 2.667 25 G HA2 0.143 4.102 3.960 -0.002 0.000 0.250 25 G HA3 0.143 4.102 3.960 -0.002 0.000 0.250 25 G C -2.299 172.608 174.900 0.011 0.000 1.212 25 G CA -0.964 44.120 45.100 -0.028 0.000 0.874 25 G HN -0.062 nan 8.290 nan 0.000 0.561 26 P HA 0.319 nan 4.420 nan 0.000 0.268 26 P C -0.450 177.000 177.300 0.249 0.000 1.204 26 P CA 0.009 63.165 63.100 0.093 0.000 0.768 26 P CB 1.089 32.802 31.700 0.023 0.000 0.842 27 A N 4.464 127.438 122.820 0.256 0.000 2.301 27 A HA 0.667 4.986 4.320 -0.002 0.000 0.312 27 A C -0.422 177.341 177.584 0.298 0.000 1.182 27 A CA -0.703 51.485 52.037 0.252 0.000 0.826 27 A CB 0.337 19.511 19.000 0.291 0.000 1.134 27 A HN 0.535 nan 8.150 nan 0.000 0.501 28 L N 1.771 123.073 121.223 0.132 0.000 2.385 28 L HA 0.533 4.872 4.340 -0.002 0.000 0.273 28 L C -1.226 175.617 176.870 -0.045 0.000 0.990 28 L CA -0.227 54.665 54.840 0.087 0.000 0.821 28 L CB 1.921 43.892 42.059 -0.147 0.000 1.279 28 L HN 0.702 nan 8.230 nan 0.000 0.412 29 F N 1.838 121.768 119.950 -0.034 0.000 2.421 29 F HA 0.511 5.037 4.527 -0.002 0.000 0.337 29 F C 0.110 175.908 175.800 -0.005 0.000 1.105 29 F CA -0.839 57.135 58.000 -0.043 0.000 1.049 29 F CB 2.031 40.954 39.000 -0.129 0.000 1.139 29 F HN 0.017 nan 8.300 nan 0.000 0.479 30 V N 5.218 125.182 119.914 0.083 0.000 2.398 30 V HA 0.328 4.447 4.120 -0.002 0.000 0.286 30 V C -0.233 175.808 176.094 -0.089 0.000 1.026 30 V CA -0.701 61.595 62.300 -0.006 0.000 0.868 30 V CB 1.527 33.314 31.823 -0.060 0.000 0.982 30 V HN 0.528 nan 8.190 nan 0.000 0.443 31 L N 6.409 127.580 121.223 -0.087 0.000 2.301 31 L HA 0.474 4.813 4.340 -0.002 0.000 0.278 31 L C 0.678 177.433 176.870 -0.192 0.000 1.022 31 L CA -0.561 54.135 54.840 -0.239 0.000 0.854 31 L CB 0.528 42.501 42.059 -0.144 0.000 1.226 31 L HN 0.793 nan 8.230 nan 0.000 0.429 32 H N 1.411 120.404 119.070 -0.128 0.000 2.639 32 H HA 0.449 5.004 4.556 -0.002 0.000 0.373 32 H C 0.022 175.332 175.328 -0.030 0.000 1.372 32 H CA -0.292 55.745 56.048 -0.018 0.000 1.448 32 H CB 1.130 30.898 29.762 0.011 0.000 1.544 32 H HN 0.528 nan 8.280 nan 0.000 0.615 33 G N -2.036 106.897 108.800 0.221 0.000 2.702 33 G HA2 0.522 4.481 3.960 -0.002 0.000 0.254 33 G HA3 0.522 4.481 3.960 -0.002 0.000 0.254 33 G C 0.163 175.163 174.900 0.167 0.000 1.380 33 G CA -0.261 44.857 45.100 0.029 0.000 1.042 33 G HN 1.052 nan 8.290 nan 0.000 0.557 34 G N -0.756 108.026 108.800 -0.030 0.000 1.844 34 G HA2 0.068 4.027 3.960 -0.002 0.000 0.177 34 G HA3 0.068 4.027 3.960 -0.002 0.000 0.177 34 G C -2.552 172.285 174.900 -0.105 0.000 1.010 34 G CA 0.151 45.248 45.100 -0.004 0.000 1.257 34 G HN 0.841 nan 8.290 nan 0.000 0.428 35 P HA 0.439 nan 4.420 nan 0.000 0.273 35 P C 0.905 178.206 177.300 0.001 0.000 1.250 35 P CA 1.741 64.747 63.100 -0.157 0.000 0.793 35 P CB 0.637 31.958 31.700 -0.631 0.000 1.011 36 G N -1.084 107.792 108.800 0.127 0.000 2.157 36 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.239 36 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.239 36 G C 0.547 175.486 174.900 0.066 0.000 0.982 36 G CA 0.041 45.202 45.100 0.101 0.000 0.650 36 G HN 0.889 nan 8.290 nan 0.000 0.527 37 G N 0.159 109.007 108.800 0.080 0.000 2.546 37 G HA2 0.660 4.619 3.960 -0.002 0.000 0.239 37 G HA3 0.660 4.619 3.960 -0.002 0.000 0.239 37 G C 0.047 174.640 174.900 -0.511 0.000 1.476 37 G CA 0.404 45.453 45.100 -0.086 0.000 1.064 37 G HN 1.597 nan 8.290 nan 0.000 0.561 38 N N -4.459 113.857 118.700 -0.639 0.000 3.020 38 N HA 0.498 5.237 4.740 -0.002 0.000 0.248 38 N C -0.138 175.204 175.510 -0.280 0.000 1.480 38 N CA -0.061 52.609 53.050 -0.633 0.000 0.874 38 N CB 1.188 39.549 38.487 -0.211 0.000 1.433 38 N HN 0.610 nan 8.380 nan 0.000 0.530 39 A N -0.994 121.806 122.820 -0.033 0.000 2.379 39 A HA 0.144 4.463 4.320 -0.002 0.000 0.236 39 A C 0.788 178.421 177.584 0.082 0.000 1.272 39 A CA -0.289 51.819 52.037 0.119 0.000 0.886 39 A CB -1.096 18.036 19.000 0.220 0.000 0.962 39 A HN 0.656 nan 8.150 nan 0.000 0.504 40 Y N -0.007 120.277 120.300 -0.028 0.000 2.109 40 Y HA -0.179 4.370 4.550 -0.002 0.000 0.285 40 Y C 2.135 178.001 175.900 -0.057 0.000 1.131 40 Y CA 2.463 60.524 58.100 -0.065 0.000 1.121 40 Y CB -0.161 38.246 38.460 -0.089 0.000 0.987 40 Y HN 0.087 nan 8.280 nan 0.000 0.495 41 V N 0.116 120.104 119.914 0.124 0.000 2.427 41 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 41 V C 2.328 178.459 176.094 0.062 0.000 1.051 41 V CA 1.668 64.035 62.300 0.112 0.000 1.048 41 V CB -0.815 31.188 31.823 0.300 0.000 0.666 41 V HN 0.453 nan 8.190 nan 0.000 0.456 42 L N 0.461 121.722 121.223 0.064 0.000 2.017 42 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 42 L C 2.592 179.279 176.870 -0.306 0.000 1.073 42 L CA 2.259 57.019 54.840 -0.133 0.000 0.745 42 L CB -0.817 41.238 42.059 -0.007 0.000 0.894 42 L HN 0.280 nan 8.230 nan 0.000 0.432 43 R N -0.753 119.559 120.500 -0.314 0.000 2.081 43 R HA -0.162 4.178 4.340 -0.002 0.000 0.235 43 R C 2.022 178.035 176.300 -0.478 0.000 1.131 43 R CA 1.526 57.277 56.100 -0.582 0.000 0.960 43 R CB -0.202 29.466 30.300 -1.052 0.000 0.856 43 R HN 0.371 nan 8.270 nan 0.000 0.436 44 E N -0.380 119.545 120.200 -0.458 0.000 2.153 44 E HA -0.132 4.218 4.350 -0.002 0.000 0.194 44 E C 1.849 178.279 176.600 -0.284 0.000 0.988 44 E CA 1.439 57.627 56.400 -0.354 0.000 0.811 44 E CB -0.283 29.218 29.700 -0.332 0.000 0.746 44 E HN 0.641 nan 8.360 nan 0.000 0.466 45 G N 0.287 108.841 108.800 -0.410 0.000 2.464 45 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.217 45 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.217 45 G C 1.620 176.123 174.900 -0.661 0.000 1.138 45 G CA 0.088 44.738 45.100 -0.751 0.000 0.793 45 G HN 0.147 nan 8.290 nan 0.000 0.539 46 L N 0.186 121.107 121.223 -0.504 0.000 2.425 46 L HA 0.086 4.425 4.340 -0.002 0.000 0.215 46 L C 3.006 179.902 176.870 0.043 0.000 1.065 46 L CA 0.704 55.444 54.840 -0.168 0.000 0.842 46 L CB -0.340 41.617 42.059 -0.170 0.000 1.033 46 L HN 0.331 nan 8.230 nan 0.000 0.474 47 Q N 0.205 119.973 119.800 -0.053 0.000 2.181 47 Q HA -0.242 4.097 4.340 -0.002 0.000 0.205 47 Q C 0.986 176.958 176.000 -0.047 0.000 0.980 47 Q CA 1.852 57.672 55.803 0.027 0.000 0.862 47 Q CB -0.385 28.320 28.738 -0.055 0.000 0.905 47 Q HN 0.363 nan 8.270 nan 0.000 0.429 48 D N 0.306 120.557 120.400 -0.249 0.000 2.263 48 D HA -0.136 4.503 4.640 -0.002 0.000 0.208 48 D C 0.828 176.937 176.300 -0.318 0.000 0.971 48 D CA 1.029 54.810 54.000 -0.364 0.000 0.867 48 D CB -0.083 40.356 40.800 -0.602 0.000 0.929 48 D HN 0.494 nan 8.370 nan 0.000 0.492 49 Y N -0.501 119.906 120.300 0.179 0.000 2.457 49 Y HA 0.284 4.833 4.550 -0.002 0.000 0.263 49 Y C 1.622 177.640 175.900 0.196 0.000 1.164 49 Y CA 0.030 58.258 58.100 0.213 0.000 1.274 49 Y CB 0.149 38.834 38.460 0.375 0.000 1.097 49 Y HN -0.107 nan 8.280 nan 0.000 0.523 50 L N -0.112 121.280 121.223 0.281 0.000 3.066 50 L HA 0.254 4.593 4.340 -0.002 0.000 0.265 50 L C 0.026 177.078 176.870 0.304 0.000 1.232 50 L CA -0.026 55.002 54.840 0.313 0.000 1.031 50 L CB 0.239 42.425 42.059 0.211 0.000 1.379 50 L HN 0.048 nan 8.230 nan 0.000 0.563 51 E N 0.478 120.796 120.200 0.196 0.000 2.392 51 E HA 0.259 4.608 4.350 -0.002 0.000 0.264 51 E C 1.098 177.745 176.600 0.078 0.000 1.024 51 E CA 0.695 57.164 56.400 0.115 0.000 0.903 51 E CB 0.740 30.477 29.700 0.062 0.000 0.963 51 E HN 0.313 nan 8.360 nan 0.000 0.432 52 G N 2.227 111.037 108.800 0.016 0.000 2.162 52 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.260 52 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.260 52 G C -0.202 174.555 174.900 -0.237 0.000 0.976 52 G CA -0.047 44.991 45.100 -0.104 0.000 0.655 52 G HN 0.385 nan 8.290 nan 0.000 0.533 53 F N -0.162 119.784 119.950 -0.008 0.000 2.470 53 F HA 0.643 5.169 4.527 -0.001 0.000 0.329 53 F C 0.892 176.673 175.800 -0.030 0.000 1.072 53 F CA -1.061 56.928 58.000 -0.018 0.000 0.989 53 F CB 1.288 40.274 39.000 -0.023 0.000 1.193 53 F HN 0.002 nan 8.300 nan 0.000 0.481 54 R N 2.240 122.836 120.500 0.160 0.000 2.210 54 R HA 0.535 4.874 4.340 -0.002 0.000 0.338 54 R C -1.772 174.511 176.300 -0.029 0.000 1.062 54 R CA -0.196 55.931 56.100 0.046 0.000 0.902 54 R CB 0.319 30.629 30.300 0.018 0.000 1.050 54 R HN 0.528 nan 8.270 nan 0.000 0.461 55 V N 5.668 125.511 119.914 -0.117 0.000 2.417 55 V HA 0.270 4.389 4.120 -0.002 0.000 0.291 55 V C -0.216 175.596 176.094 -0.469 0.000 1.024 55 V CA -0.845 61.247 62.300 -0.347 0.000 0.861 55 V CB 1.796 33.354 31.823 -0.442 0.000 0.985 55 V HN 0.476 nan 8.190 nan 0.000 0.436 56 V N 5.906 125.442 119.914 -0.630 0.000 2.277 56 V HA 0.352 4.471 4.120 -0.002 0.000 0.269 56 V C -0.645 175.260 176.094 -0.314 0.000 1.036 56 V CA -0.637 61.334 62.300 -0.549 0.000 0.821 56 V CB -0.073 31.099 31.823 -1.085 0.000 1.052 56 V HN 0.725 nan 8.190 nan 0.000 0.462 57 Y N 5.663 125.959 120.300 -0.006 0.000 2.335 57 Y HA 0.612 5.161 4.550 -0.002 0.000 0.331 57 Y C 0.104 176.147 175.900 0.239 0.000 1.094 57 Y CA -0.568 57.585 58.100 0.088 0.000 1.253 57 Y CB 0.729 39.219 38.460 0.051 0.000 1.203 57 Y HN 0.666 nan 8.280 nan 0.000 0.508 58 F N -0.633 119.453 119.950 0.227 0.000 2.631 58 F HA 0.647 5.173 4.527 -0.001 0.000 0.308 58 F C -1.501 174.514 175.800 0.360 0.000 1.097 58 F CA -1.459 56.684 58.000 0.238 0.000 0.952 58 F CB 1.399 40.477 39.000 0.129 0.000 1.307 58 F HN 0.166 nan 8.300 nan 0.000 0.450 59 D N 2.247 122.924 120.400 0.461 0.000 2.198 59 D HA 0.282 4.921 4.640 -0.002 0.000 0.245 59 D C -0.475 176.102 176.300 0.462 0.000 1.079 59 D CA -0.133 54.097 54.000 0.383 0.000 0.854 59 D CB 1.749 42.718 40.800 0.281 0.000 1.148 59 D HN 0.628 nan 8.370 nan 0.000 0.456 60 Q N 0.664 120.766 119.800 0.503 0.000 2.471 60 Q HA 0.179 4.518 4.340 -0.002 0.000 0.223 60 Q C 0.240 176.455 176.000 0.357 0.000 1.045 60 Q CA -0.501 55.538 55.803 0.393 0.000 0.956 60 Q CB 0.728 29.608 28.738 0.236 0.000 1.249 60 Q HN 0.359 nan 8.270 nan 0.000 0.549 61 R N -0.015 120.676 120.500 0.318 0.000 2.537 61 R HA 0.141 4.480 4.340 -0.002 0.000 0.281 61 R C 0.671 177.181 176.300 0.350 0.000 0.988 61 R CA 0.597 56.842 56.100 0.241 0.000 1.077 61 R CB -0.415 29.965 30.300 0.133 0.000 0.932 61 R HN 0.840 nan 8.270 nan 0.000 0.409 62 G N 2.122 111.076 108.800 0.257 0.000 2.196 62 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.268 62 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.268 62 G C -0.250 174.792 174.900 0.237 0.000 0.975 62 G CA 0.576 45.858 45.100 0.303 0.000 0.648 62 G HN 0.696 nan 8.290 nan 0.000 0.538 63 S N -0.101 115.736 115.700 0.227 0.000 2.549 63 S HA 0.749 5.218 4.470 -0.002 0.000 0.297 63 S C 1.267 175.923 174.600 0.093 0.000 1.115 63 S CA 0.452 58.751 58.200 0.165 0.000 1.059 63 S CB 1.705 65.047 63.200 0.237 0.000 1.046 63 S HN 2.016 nan 8.310 nan 0.000 0.506 64 G N 2.785 111.599 108.800 0.023 0.000 2.629 64 G HA2 -0.353 3.607 3.960 -0.002 0.000 0.313 64 G HA3 -0.353 3.607 3.960 -0.002 0.000 0.313 64 G C 0.544 175.432 174.900 -0.020 0.000 1.217 64 G CA 0.665 45.745 45.100 -0.033 0.000 0.994 64 G HN 0.703 nan 8.290 nan 0.000 0.549 65 R N 0.989 121.456 120.500 -0.056 0.000 2.310 65 R HA 0.344 4.683 4.340 -0.002 0.000 0.202 65 R C 1.212 177.600 176.300 0.147 0.000 0.933 65 R CA 0.537 56.591 56.100 -0.076 0.000 1.054 65 R CB 0.072 30.064 30.300 -0.513 0.000 0.985 65 R HN 0.312 nan 8.270 nan 0.000 0.489 66 S N 1.056 116.833 115.700 0.128 0.000 2.593 66 S HA 0.096 4.565 4.470 -0.002 0.000 0.269 66 S C -0.168 174.410 174.600 -0.037 0.000 1.334 66 S CA -0.666 57.538 58.200 0.006 0.000 1.015 66 S CB 0.764 64.006 63.200 0.070 0.000 0.912 66 S HN 0.058 nan 8.310 nan 0.000 0.541 67 L N 2.369 123.446 121.223 -0.243 0.000 2.455 67 L HA 0.168 4.507 4.340 -0.002 0.000 0.272 67 L C 0.535 177.422 176.870 0.028 0.000 1.174 67 L CA 0.310 55.108 54.840 -0.070 0.000 0.869 67 L CB -0.037 41.940 42.059 -0.137 0.000 1.130 67 L HN 0.676 nan 8.230 nan 0.000 0.474 68 E N 3.974 124.220 120.200 0.075 0.000 2.465 68 E HA 0.101 4.450 4.350 -0.002 0.000 0.260 68 E C -0.837 175.816 176.600 0.088 0.000 0.980 68 E CA -0.038 56.418 56.400 0.093 0.000 0.927 68 E CB 0.448 30.198 29.700 0.084 0.000 0.934 68 E HN 0.582 nan 8.360 nan 0.000 0.459 69 L N 5.581 126.880 121.223 0.127 0.000 2.399 69 L HA 0.415 4.754 4.340 -0.002 0.000 0.265 69 L C -1.790 175.135 176.870 0.091 0.000 1.089 69 L CA -2.256 52.637 54.840 0.089 0.000 0.802 69 L CB 0.658 42.760 42.059 0.073 0.000 1.180 69 L HN 0.557 nan 8.230 nan 0.000 0.454 70 P HA -0.022 nan 4.420 nan 0.000 0.270 70 P C -0.985 176.361 177.300 0.075 0.000 1.227 70 P CA -0.331 62.797 63.100 0.046 0.000 0.788 70 P CB 0.290 32.000 31.700 0.016 0.000 0.926 71 Q N 1.983 121.824 119.800 0.067 0.000 2.513 71 Q HA 0.138 4.477 4.340 -0.002 0.000 0.227 71 Q C -0.628 175.413 176.000 0.068 0.000 1.257 71 Q CA 0.799 56.650 55.803 0.080 0.000 0.915 71 Q CB -0.544 28.229 28.738 0.057 0.000 1.507 71 Q HN 0.323 nan 8.270 nan 0.000 0.543 72 D N 2.641 123.097 120.400 0.093 0.000 2.318 72 D HA 0.158 4.797 4.640 -0.002 0.000 0.233 72 D C -2.027 174.326 176.300 0.088 0.000 1.348 72 D CA -1.497 52.535 54.000 0.053 0.000 0.983 72 D CB 1.410 42.210 40.800 0.000 0.000 1.416 72 D HN 0.048 nan 8.370 nan 0.000 0.558 73 P HA -0.106 nan 4.420 nan 0.000 0.223 73 P C 0.983 178.317 177.300 0.056 0.000 1.144 73 P CA 0.496 63.684 63.100 0.147 0.000 0.783 73 P CB 0.361 32.100 31.700 0.065 0.000 0.771 74 R N -0.496 119.995 120.500 -0.014 0.000 2.280 74 R HA 0.086 4.425 4.340 -0.002 0.000 0.207 74 R C 2.253 178.470 176.300 -0.139 0.000 1.043 74 R CA 0.470 56.532 56.100 -0.063 0.000 1.006 74 R CB -0.612 29.660 30.300 -0.046 0.000 0.885 74 R HN 0.276 nan 8.270 nan 0.000 0.467 75 L N -0.312 120.763 121.223 -0.245 0.000 2.376 75 L HA -0.005 4.334 4.340 -0.002 0.000 0.219 75 L C 0.070 176.568 176.870 -0.621 0.000 1.133 75 L CA 0.538 55.097 54.840 -0.468 0.000 0.816 75 L CB 0.070 41.721 42.059 -0.680 0.000 0.933 75 L HN 0.023 nan 8.230 nan 0.000 0.449 76 F N 0.472 120.283 119.950 -0.232 0.000 2.300 76 F HA 0.295 4.821 4.527 -0.001 0.000 0.364 76 F C 0.620 175.916 175.800 -0.841 0.000 1.090 76 F CA -0.812 56.885 58.000 -0.505 0.000 1.200 76 F CB 0.491 39.125 39.000 -0.611 0.000 1.493 76 F HN -0.167 nan 8.300 nan 0.000 0.518 77 T N -2.529 111.904 114.554 -0.202 0.000 2.883 77 T HA 0.440 4.789 4.350 -0.002 0.000 0.296 77 T C 0.744 175.682 174.700 0.397 0.000 1.117 77 T CA -0.732 61.387 62.100 0.031 0.000 1.006 77 T CB 1.611 70.494 68.868 0.024 0.000 1.191 77 T HN -0.040 nan 8.240 nan 0.000 0.508 78 V N 1.171 121.357 119.914 0.453 0.000 2.287 78 V HA -0.165 3.954 4.120 -0.002 0.000 0.248 78 V C 2.393 178.592 176.094 0.175 0.000 1.053 78 V CA 2.259 64.746 62.300 0.312 0.000 1.027 78 V CB -0.815 31.134 31.823 0.210 0.000 0.646 78 V HN 0.906 nan 8.190 nan 0.000 0.447 79 D N 0.430 120.911 120.400 0.135 0.000 2.116 79 D HA -0.173 4.467 4.640 -0.002 0.000 0.193 79 D C 2.215 178.576 176.300 0.100 0.000 0.998 79 D CA 1.801 55.860 54.000 0.099 0.000 0.836 79 D CB -0.421 40.420 40.800 0.068 0.000 0.951 79 D HN 0.461 nan 8.370 nan 0.000 0.449 80 A N 0.568 123.444 122.820 0.094 0.000 1.902 80 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 80 A C 2.408 180.052 177.584 0.101 0.000 1.181 80 A CA 0.875 52.952 52.037 0.067 0.000 0.623 80 A CB -0.711 18.300 19.000 0.018 0.000 0.818 80 A HN 0.218 nan 8.150 nan 0.000 0.443 81 L N -0.610 120.712 121.223 0.164 0.000 2.083 81 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 81 L C 2.506 179.442 176.870 0.111 0.000 1.083 81 L CA 0.968 55.907 54.840 0.166 0.000 0.752 81 L CB -0.647 41.524 42.059 0.188 0.000 0.899 81 L HN 0.246 nan 8.230 nan 0.000 0.433 82 V N 0.026 120.000 119.914 0.099 0.000 2.307 82 V HA -0.257 3.863 4.120 -0.002 0.000 0.245 82 V C 2.334 178.474 176.094 0.077 0.000 1.045 82 V CA 1.804 64.168 62.300 0.105 0.000 1.024 82 V CB -0.386 31.526 31.823 0.148 0.000 0.651 82 V HN 0.432 nan 8.190 nan 0.000 0.449 83 E N -0.223 120.026 120.200 0.082 0.000 2.106 83 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 83 E C 1.964 178.519 176.600 -0.075 0.000 0.984 83 E CA 1.276 57.688 56.400 0.020 0.000 0.806 83 E CB -0.183 29.554 29.700 0.061 0.000 0.750 83 E HN 0.548 nan 8.360 nan 0.000 0.458 84 D N -0.011 120.368 120.400 -0.034 0.000 2.149 84 D HA -0.138 4.501 4.640 -0.002 0.000 0.198 84 D C 1.888 178.084 176.300 -0.173 0.000 0.990 84 D CA 1.366 55.325 54.000 -0.068 0.000 0.839 84 D CB -0.391 40.425 40.800 0.026 0.000 0.948 84 D HN 0.118 nan 8.370 nan 0.000 0.460 85 T N 1.080 115.545 114.554 -0.148 0.000 2.708 85 T HA -0.091 4.258 4.350 -0.002 0.000 0.266 85 T C 1.914 176.310 174.700 -0.507 0.000 1.037 85 T CA 0.384 62.311 62.100 -0.288 0.000 1.146 85 T CB -0.071 68.725 68.868 -0.119 0.000 0.865 85 T HN 0.073 nan 8.240 nan 0.000 0.435 86 L N 0.603 121.561 121.223 -0.443 0.000 2.056 86 L HA 0.068 4.407 4.340 -0.002 0.000 0.207 86 L C 2.434 179.081 176.870 -0.372 0.000 1.078 86 L CA 1.458 55.993 54.840 -0.508 0.000 0.749 86 L CB -1.229 40.366 42.059 -0.773 0.000 0.901 86 L HN 0.333 nan 8.230 nan 0.000 0.433 87 L N -0.907 120.147 121.223 -0.282 0.000 2.083 87 L HA -0.244 4.095 4.340 -0.002 0.000 0.209 87 L C 2.534 179.284 176.870 -0.200 0.000 1.083 87 L CA 0.569 55.292 54.840 -0.195 0.000 0.752 87 L CB -0.500 41.476 42.059 -0.138 0.000 0.899 87 L HN 0.234 nan 8.230 nan 0.000 0.433 88 L N 0.245 121.308 121.223 -0.266 0.000 2.017 88 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 88 L C 2.655 179.423 176.870 -0.169 0.000 1.073 88 L CA 2.024 56.717 54.840 -0.245 0.000 0.745 88 L CB -0.793 41.025 42.059 -0.403 0.000 0.894 88 L HN 0.134 nan 8.230 nan 0.000 0.432 89 A N -0.756 121.869 122.820 -0.324 0.000 1.908 89 A HA -0.254 4.065 4.320 -0.002 0.000 0.218 89 A C 2.186 179.711 177.584 -0.098 0.000 1.181 89 A CA 2.014 53.886 52.037 -0.274 0.000 0.627 89 A CB -0.664 17.899 19.000 -0.728 0.000 0.818 89 A HN 0.631 nan 8.150 nan 0.000 0.445 90 E N -0.487 119.637 120.200 -0.127 0.000 2.107 90 E HA -0.011 4.338 4.350 -0.002 0.000 0.191 90 E C 2.267 178.838 176.600 -0.049 0.000 0.982 90 E CA 0.767 57.125 56.400 -0.070 0.000 0.809 90 E CB -0.252 29.399 29.700 -0.082 0.000 0.756 90 E HN 0.623 nan 8.360 nan 0.000 0.459 91 A N 0.932 123.714 122.820 -0.063 0.000 1.972 91 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 91 A C 2.005 179.572 177.584 -0.029 0.000 1.169 91 A CA 0.978 52.987 52.037 -0.046 0.000 0.635 91 A CB -0.371 18.593 19.000 -0.060 0.000 0.810 91 A HN 0.155 nan 8.150 nan 0.000 0.446 92 L N -1.217 119.995 121.223 -0.019 0.000 2.591 92 L HA 0.209 4.548 4.340 -0.002 0.000 0.228 92 L C 1.559 178.438 176.870 0.015 0.000 1.133 92 L CA 0.425 55.264 54.840 -0.003 0.000 0.880 92 L CB -0.282 41.780 42.059 0.006 0.000 1.033 92 L HN 0.555 nan 8.230 nan 0.000 0.450 93 G N 0.770 109.579 108.800 0.015 0.000 2.176 93 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.252 93 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.252 93 G C 0.091 175.021 174.900 0.051 0.000 1.024 93 G CA 0.105 45.218 45.100 0.023 0.000 0.755 93 G HN 0.139 nan 8.290 nan 0.000 0.507 94 V N 0.043 120.006 119.914 0.083 0.000 2.432 94 V HA 0.351 4.470 4.120 -0.002 0.000 0.275 94 V C 1.235 177.420 176.094 0.152 0.000 1.043 94 V CA 0.154 62.543 62.300 0.148 0.000 0.925 94 V CB 1.537 33.519 31.823 0.265 0.000 0.985 94 V HN 0.473 nan 8.190 nan 0.000 0.466 95 E N 3.396 123.680 120.200 0.140 0.000 2.099 95 E HA 0.161 4.510 4.350 -0.002 0.000 0.191 95 E C 0.481 177.145 176.600 0.107 0.000 0.962 95 E CA 0.445 56.906 56.400 0.101 0.000 0.826 95 E CB 0.448 30.180 29.700 0.054 0.000 0.788 95 E HN 0.548 nan 8.360 nan 0.000 0.461 96 R N 0.000 120.564 120.500 0.107 0.000 2.803 96 R HA 0.498 4.837 4.340 -0.002 0.000 0.276 96 R C -1.182 175.200 176.300 0.135 0.000 0.978 96 R CA -0.630 55.450 56.100 -0.035 0.000 0.939 96 R CB 1.558 31.828 30.300 -0.050 0.000 1.179 96 R HN -0.060 nan 8.270 nan 0.000 0.472 97 F N -2.016 117.963 119.950 0.049 0.000 2.703 97 F HA 0.632 5.158 4.527 -0.002 0.000 0.308 97 F C -0.403 175.452 175.800 0.091 0.000 1.126 97 F CA -1.238 56.832 58.000 0.118 0.000 0.959 97 F CB 0.697 39.816 39.000 0.198 0.000 1.297 97 F HN 0.572 nan 8.300 nan 0.000 0.441 98 G N 1.026 110.015 108.800 0.315 0.000 2.535 98 G HA2 0.712 4.671 3.960 -0.002 0.000 0.303 98 G HA3 0.712 4.671 3.960 -0.002 0.000 0.303 98 G C -1.644 173.457 174.900 0.336 0.000 1.237 98 G CA -1.107 44.124 45.100 0.218 0.000 0.986 98 G HN 0.771 nan 8.290 nan 0.000 0.494 99 L N -0.516 120.831 121.223 0.207 0.000 2.386 99 L HA 0.506 4.845 4.340 -0.002 0.000 0.271 99 L C -0.673 176.265 176.870 0.112 0.000 0.993 99 L CA -0.591 54.369 54.840 0.200 0.000 0.819 99 L CB 2.294 44.469 42.059 0.194 0.000 1.294 99 L HN 0.215 nan 8.230 nan 0.000 0.414 100 L N 2.762 124.043 121.223 0.096 0.000 2.325 100 L HA 0.867 5.206 4.340 -0.002 0.000 0.281 100 L C -0.240 176.678 176.870 0.080 0.000 1.004 100 L CA -0.467 54.431 54.840 0.096 0.000 0.823 100 L CB 1.770 43.882 42.059 0.088 0.000 1.236 100 L HN 0.698 nan 8.230 nan 0.000 0.415 101 A N 2.346 125.220 122.820 0.089 0.000 2.413 101 A HA 0.708 5.027 4.320 -0.002 0.000 0.307 101 A C -1.506 176.146 177.584 0.114 0.000 1.087 101 A CA -0.470 51.599 52.037 0.054 0.000 0.750 101 A CB 1.667 20.671 19.000 0.007 0.000 1.296 101 A HN 0.840 nan 8.150 nan 0.000 0.423 102 H N 0.308 119.342 119.070 -0.060 0.000 2.759 102 H HA 0.487 5.042 4.556 -0.002 0.000 0.354 102 H C 0.787 175.989 175.328 -0.210 0.000 1.074 102 H CA 0.395 56.387 56.048 -0.094 0.000 1.226 102 H CB 1.553 31.283 29.762 -0.052 0.000 1.648 102 H HN 1.683 nan 8.280 nan 0.000 0.529 103 G N 3.628 111.978 108.800 -0.751 0.000 2.591 103 G HA2 -0.439 3.521 3.960 -0.002 0.000 0.298 103 G HA3 -0.439 3.521 3.960 -0.002 0.000 0.298 103 G C 0.629 175.194 174.900 -0.559 0.000 1.195 103 G CA 0.841 45.302 45.100 -1.066 0.000 0.989 103 G HN 0.620 nan 8.290 nan 0.000 0.551 104 F N 3.315 122.860 119.950 -0.676 0.000 2.250 104 F HA 0.080 4.606 4.527 -0.001 0.000 0.301 104 F C 2.660 178.359 175.800 -0.168 0.000 1.077 104 F CA 2.149 60.040 58.000 -0.182 0.000 1.348 104 F CB -0.791 38.160 39.000 -0.082 0.000 1.040 104 F HN 0.621 nan 8.300 nan 0.000 0.509 105 G N 0.041 108.655 108.800 -0.309 0.000 2.507 105 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.221 105 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.221 105 G C 1.897 176.619 174.900 -0.296 0.000 1.119 105 G CA 1.015 45.920 45.100 -0.326 0.000 0.751 105 G HN 0.625 nan 8.290 nan 0.000 0.574 106 A N 0.070 122.757 122.820 -0.221 0.000 1.908 106 A HA 0.011 4.330 4.320 -0.002 0.000 0.218 106 A C 2.627 180.071 177.584 -0.233 0.000 1.181 106 A CA 1.978 53.932 52.037 -0.138 0.000 0.627 106 A CB -0.667 18.312 19.000 -0.035 0.000 0.818 106 A HN 0.315 nan 8.150 nan 0.000 0.445 107 V N -0.326 119.350 119.914 -0.397 0.000 2.343 107 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 107 V C 2.573 178.350 176.094 -0.529 0.000 1.051 107 V CA 1.990 63.933 62.300 -0.594 0.000 1.036 107 V CB -0.756 30.703 31.823 -0.607 0.000 0.654 107 V HN 0.394 nan 8.190 nan 0.000 0.451 108 V N 0.321 119.931 119.914 -0.507 0.000 2.307 108 V HA -0.233 3.886 4.120 -0.002 0.000 0.245 108 V C 2.711 178.720 176.094 -0.142 0.000 1.045 108 V CA 1.960 64.080 62.300 -0.300 0.000 1.024 108 V CB -1.198 30.454 31.823 -0.285 0.000 0.651 108 V HN 0.551 nan 8.190 nan 0.000 0.449 109 A N -0.090 122.657 122.820 -0.122 0.000 1.902 109 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 109 A C 2.221 179.815 177.584 0.015 0.000 1.181 109 A CA 1.866 53.896 52.037 -0.012 0.000 0.623 109 A CB -0.571 18.432 19.000 0.004 0.000 0.818 109 A HN 0.504 nan 8.150 nan 0.000 0.443 110 L N -0.736 120.471 121.223 -0.027 0.000 2.093 110 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 110 L C 2.618 179.538 176.870 0.083 0.000 1.085 110 L CA 1.188 56.060 54.840 0.053 0.000 0.755 110 L CB -0.457 41.667 42.059 0.108 0.000 0.904 110 L HN 0.319 nan 8.230 nan 0.000 0.435 111 E N -0.177 120.024 120.200 0.002 0.000 2.106 111 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 111 E C 2.391 179.050 176.600 0.099 0.000 0.984 111 E CA 0.969 57.401 56.400 0.052 0.000 0.806 111 E CB -0.177 29.519 29.700 -0.006 0.000 0.750 111 E HN 0.285 nan 8.360 nan 0.000 0.458 112 V N 1.563 121.556 119.914 0.131 0.000 2.295 112 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 112 V C 2.567 178.795 176.094 0.224 0.000 1.049 112 V CA 1.394 63.852 62.300 0.262 0.000 1.024 112 V CB -0.519 31.436 31.823 0.219 0.000 0.648 112 V HN 0.200 nan 8.190 nan 0.000 0.447 113 L N -0.478 120.822 121.223 0.129 0.000 2.042 113 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 113 L C 2.743 179.642 176.870 0.048 0.000 1.076 113 L CA 2.017 56.905 54.840 0.080 0.000 0.749 113 L CB -0.583 41.517 42.059 0.068 0.000 0.893 113 L HN 0.258 nan 8.230 nan 0.000 0.432 114 R N 0.191 120.719 120.500 0.047 0.000 2.081 114 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 114 R C 2.338 178.584 176.300 -0.090 0.000 1.131 114 R CA 1.413 57.516 56.100 0.006 0.000 0.960 114 R CB 0.015 30.340 30.300 0.043 0.000 0.856 114 R HN 0.297 nan 8.270 nan 0.000 0.436 115 R N -1.476 118.919 120.500 -0.175 0.000 2.246 115 R HA 0.082 4.421 4.340 -0.002 0.000 0.199 115 R C -0.335 175.504 176.300 -0.769 0.000 0.984 115 R CA 0.342 56.125 56.100 -0.529 0.000 1.015 115 R CB 0.462 30.305 30.300 -0.762 0.000 0.930 115 R HN 0.022 nan 8.270 nan 0.000 0.475 116 F N 0.844 120.783 119.950 -0.018 0.000 2.577 116 F HA 0.302 4.828 4.527 -0.002 0.000 0.344 116 F C -1.742 174.006 175.800 -0.087 0.000 1.145 116 F CA -2.828 55.147 58.000 -0.042 0.000 0.996 116 F CB 2.034 41.021 39.000 -0.021 0.000 1.248 116 F HN -0.216 nan 8.300 nan 0.000 0.447 117 P HA -0.126 nan 4.420 nan 0.000 0.230 117 P C 0.850 178.107 177.300 -0.072 0.000 1.158 117 P CA 1.042 64.135 63.100 -0.011 0.000 0.769 117 P CB 0.390 32.085 31.700 -0.009 0.000 0.807 118 Q N 0.533 120.282 119.800 -0.085 0.000 2.170 118 Q HA -0.002 4.337 4.340 -0.002 0.000 0.203 118 Q C 1.210 176.829 176.000 -0.635 0.000 0.976 118 Q CA 0.996 56.638 55.803 -0.269 0.000 0.858 118 Q CB -0.912 27.694 28.738 -0.220 0.000 0.907 118 Q HN 0.219 nan 8.270 nan 0.000 0.433 119 A N 1.064 123.534 122.820 -0.584 0.000 2.404 119 A HA 0.072 4.391 4.320 -0.002 0.000 0.273 119 A C 0.244 177.660 177.584 -0.280 0.000 1.144 119 A CA -0.143 51.522 52.037 -0.619 0.000 0.806 119 A CB 0.220 19.073 19.000 -0.244 0.000 1.080 119 A HN 0.276 nan 8.150 nan 0.000 0.509 120 E N 1.789 121.850 120.200 -0.232 0.000 2.452 120 E HA 0.317 4.666 4.350 -0.002 0.000 0.197 120 E C 0.838 177.419 176.600 -0.032 0.000 1.022 120 E CA 0.556 56.895 56.400 -0.102 0.000 0.890 120 E CB 0.497 30.153 29.700 -0.074 0.000 0.918 120 E HN 0.907 nan 8.360 nan 0.000 0.496 121 G N 0.270 109.064 108.800 -0.010 0.000 2.322 121 G HA2 0.541 4.500 3.960 -0.002 0.000 0.295 121 G HA3 0.541 4.500 3.960 -0.002 0.000 0.295 121 G C -1.896 173.037 174.900 0.056 0.000 1.369 121 G CA -0.251 44.866 45.100 0.029 0.000 0.821 121 G HN 0.163 nan 8.290 nan 0.000 0.536 122 A N -0.803 122.059 122.820 0.070 0.000 2.604 122 A HA 0.783 5.102 4.320 -0.002 0.000 0.295 122 A C -1.391 176.255 177.584 0.104 0.000 1.067 122 A CA -0.542 51.547 52.037 0.086 0.000 0.683 122 A CB 1.184 20.240 19.000 0.093 0.000 1.281 122 A HN 1.075 nan 8.150 nan 0.000 0.407 123 I N 1.968 122.606 120.570 0.113 0.000 2.382 123 I HA 0.326 4.496 4.170 -0.002 0.000 0.286 123 I C -0.869 175.354 176.117 0.176 0.000 1.002 123 I CA -0.357 61.044 61.300 0.168 0.000 1.135 123 I CB 1.485 39.593 38.000 0.180 0.000 1.288 123 I HN 0.470 nan 8.210 nan 0.000 0.448 124 L N 7.423 128.752 121.223 0.176 0.000 2.255 124 L HA 0.476 4.815 4.340 -0.002 0.000 0.289 124 L C -0.491 176.494 176.870 0.192 0.000 1.046 124 L CA -0.493 54.438 54.840 0.152 0.000 0.816 124 L CB 0.536 42.668 42.059 0.121 0.000 1.197 124 L HN 0.415 nan 8.230 nan 0.000 0.427 125 L N 4.247 125.598 121.223 0.213 0.000 2.264 125 L HA 0.479 4.818 4.340 -0.002 0.000 0.289 125 L C 1.030 178.033 176.870 0.221 0.000 1.044 125 L CA -0.574 54.434 54.840 0.281 0.000 0.807 125 L CB 1.327 43.611 42.059 0.375 0.000 1.192 125 L HN 0.871 nan 8.230 nan 0.000 0.425 126 A N 3.693 126.637 122.820 0.207 0.000 2.466 126 A HA -0.121 4.198 4.320 -0.002 0.000 0.295 126 A C -2.157 175.530 177.584 0.170 0.000 1.465 126 A CA -0.484 51.669 52.037 0.193 0.000 0.744 126 A CB -1.848 17.205 19.000 0.089 0.000 1.098 126 A HN 0.514 nan 8.150 nan 0.000 0.402 127 P HA 0.232 nan 4.420 nan 0.000 0.268 127 P C -0.468 177.047 177.300 0.357 0.000 1.204 127 P CA 0.241 63.441 63.100 0.167 0.000 0.768 127 P CB 0.417 32.205 31.700 0.148 0.000 0.842 128 W N 3.113 124.402 121.300 -0.018 0.000 2.417 128 W HA 0.304 4.963 4.660 -0.001 0.000 0.315 128 W C 0.787 177.267 176.519 -0.066 0.000 1.045 128 W CA -0.641 56.637 57.345 -0.112 0.000 1.221 128 W CB 1.057 30.378 29.460 -0.232 0.000 1.309 128 W HN 0.198 nan 8.180 nan 0.000 0.453 129 V N -0.322 119.671 119.914 0.130 0.000 3.480 129 V HA 0.297 4.416 4.120 -0.002 0.000 0.263 129 V C -0.087 176.111 176.094 0.173 0.000 1.442 129 V CA 0.225 62.656 62.300 0.218 0.000 1.053 129 V CB 0.603 32.611 31.823 0.309 0.000 0.846 129 V HN 0.446 nan 8.190 nan 0.000 0.440 130 N N 0.357 118.990 118.700 -0.112 0.000 2.626 130 N HA 0.441 5.180 4.740 -0.002 0.000 0.242 130 N C -0.034 175.395 175.510 -0.135 0.000 1.005 130 N CA -0.633 52.328 53.050 -0.147 0.000 0.905 130 N CB 0.969 39.079 38.487 -0.630 0.000 1.128 130 N HN 0.256 nan 8.380 nan 0.000 0.512 131 F N 3.048 122.998 119.950 0.001 0.000 2.206 131 F HA 0.150 4.676 4.527 -0.002 0.000 0.298 131 F C -0.554 175.329 175.800 0.138 0.000 1.090 131 F CA 0.650 58.623 58.000 -0.044 0.000 1.323 131 F CB -0.758 38.104 39.000 -0.230 0.000 1.028 131 F HN 0.431 nan 8.300 nan 0.000 0.492 132 P HA -0.235 nan 4.420 nan 0.000 0.216 132 P C 1.249 178.626 177.300 0.129 0.000 1.153 132 P CA 1.634 64.861 63.100 0.213 0.000 0.858 132 P CB -0.239 31.559 31.700 0.163 0.000 0.789 133 W N 0.230 121.455 121.300 -0.125 0.000 2.355 133 W HA -0.158 4.501 4.660 -0.001 0.000 0.309 133 W C 1.946 178.354 176.519 -0.185 0.000 1.206 133 W CA 0.962 58.181 57.345 -0.209 0.000 1.284 133 W CB -1.066 28.112 29.460 -0.470 0.000 1.145 133 W HN -0.177 nan 8.180 nan 0.000 0.502 134 L N 1.622 122.755 121.223 -0.150 0.000 2.083 134 L HA -0.055 4.284 4.340 -0.002 0.000 0.209 134 L C 2.383 179.117 176.870 -0.227 0.000 1.083 134 L CA 2.667 57.294 54.840 -0.356 0.000 0.752 134 L CB -1.453 40.407 42.059 -0.331 0.000 0.899 134 L HN 0.089 nan 8.230 nan 0.000 0.433 135 A N -0.637 122.204 122.820 0.035 0.000 1.898 135 A HA -0.046 4.273 4.320 -0.002 0.000 0.216 135 A C 2.464 179.914 177.584 -0.224 0.000 1.181 135 A CA 1.596 53.585 52.037 -0.081 0.000 0.620 135 A CB -1.093 17.932 19.000 0.041 0.000 0.819 135 A HN 0.546 nan 8.150 nan 0.000 0.442 136 A N -0.115 122.567 122.820 -0.231 0.000 1.908 136 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 136 A C 2.209 179.571 177.584 -0.370 0.000 1.181 136 A CA 1.557 53.433 52.037 -0.268 0.000 0.627 136 A CB -0.451 18.401 19.000 -0.246 0.000 0.818 136 A HN 0.434 nan 8.150 nan 0.000 0.445 137 R N -0.456 119.710 120.500 -0.557 0.000 2.092 137 R HA 0.001 4.340 4.340 -0.002 0.000 0.231 137 R C 2.067 178.116 176.300 -0.419 0.000 1.119 137 R CA 1.100 56.861 56.100 -0.565 0.000 0.970 137 R CB -0.945 28.861 30.300 -0.822 0.000 0.864 137 R HN 0.581 nan 8.270 nan 0.000 0.440 138 L N 0.367 121.334 121.223 -0.425 0.000 2.017 138 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 138 L C 2.691 179.377 176.870 -0.305 0.000 1.073 138 L CA 1.414 56.008 54.840 -0.411 0.000 0.745 138 L CB -0.651 41.114 42.059 -0.491 0.000 0.894 138 L HN 0.144 nan 8.230 nan 0.000 0.432 139 A N -0.246 122.411 122.820 -0.272 0.000 1.902 139 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 139 A C 2.270 179.748 177.584 -0.176 0.000 1.181 139 A CA 1.859 53.773 52.037 -0.206 0.000 0.623 139 A CB -0.565 18.326 19.000 -0.181 0.000 0.818 139 A HN 0.492 nan 8.150 nan 0.000 0.443 140 E N -0.009 120.076 120.200 -0.193 0.000 2.085 140 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 140 E C 2.026 178.538 176.600 -0.146 0.000 0.994 140 E CA 1.145 57.449 56.400 -0.161 0.000 0.801 140 E CB -0.273 29.317 29.700 -0.183 0.000 0.743 140 E HN 0.526 nan 8.360 nan 0.000 0.453 141 A N 0.742 123.456 122.820 -0.177 0.000 2.015 141 A HA 0.033 4.352 4.320 -0.002 0.000 0.219 141 A C 2.174 179.684 177.584 -0.123 0.000 1.163 141 A CA 1.367 53.315 52.037 -0.150 0.000 0.646 141 A CB -0.361 18.528 19.000 -0.185 0.000 0.806 141 A HN 0.372 nan 8.150 nan 0.000 0.448 142 A N -1.786 120.954 122.820 -0.134 0.000 2.251 142 A HA 0.437 4.757 4.320 -0.002 0.000 0.209 142 A C 1.609 179.141 177.584 -0.086 0.000 1.187 142 A CA 1.040 53.012 52.037 -0.108 0.000 0.823 142 A CB -0.839 18.088 19.000 -0.123 0.000 0.846 142 A HN 1.810 nan 8.150 nan 0.000 0.486 143 G N -1.212 107.538 108.800 -0.084 0.000 2.132 143 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.234 143 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.234 143 G C -0.075 174.785 174.900 -0.066 0.000 0.989 143 G CA 0.290 45.350 45.100 -0.067 0.000 0.676 143 G HN 0.446 nan 8.290 nan 0.000 0.522 144 L N 0.236 121.410 121.223 -0.081 0.000 2.334 144 L HA 0.807 5.146 4.340 -0.002 0.000 0.272 144 L C 0.908 177.732 176.870 -0.077 0.000 1.020 144 L CA -0.782 54.013 54.840 -0.076 0.000 0.812 144 L CB 1.900 43.906 42.059 -0.087 0.000 1.264 144 L HN 0.250 nan 8.230 nan 0.000 0.439 145 A N 2.850 125.632 122.820 -0.063 0.000 2.404 145 A HA 0.513 4.832 4.320 -0.002 0.000 0.273 145 A C -2.251 175.294 177.584 -0.065 0.000 1.144 145 A CA -1.128 50.875 52.037 -0.058 0.000 0.806 145 A CB -0.633 18.341 19.000 -0.042 0.000 1.080 145 A HN 0.422 nan 8.150 nan 0.000 0.509 146 P HA 0.189 nan 4.420 nan 0.000 0.264 146 P C -0.465 176.804 177.300 -0.052 0.000 1.193 146 P CA 0.274 63.327 63.100 -0.077 0.000 0.763 146 P CB 0.331 31.980 31.700 -0.085 0.000 0.810 147 L N 6.001 127.193 121.223 -0.051 0.000 2.439 147 L HA 0.273 4.612 4.340 -0.002 0.000 0.259 147 L C -0.989 175.869 176.870 -0.020 0.000 1.129 147 L CA -1.699 53.121 54.840 -0.034 0.000 0.803 147 L CB 0.285 42.322 42.059 -0.036 0.000 1.161 147 L HN 0.303 nan 8.230 nan 0.000 0.462 148 P HA -0.112 nan 4.420 nan 0.000 0.218 148 P C -0.201 177.108 177.300 0.015 0.000 1.149 148 P CA 0.988 64.093 63.100 0.007 0.000 0.817 148 P CB 0.097 31.802 31.700 0.009 0.000 0.785 149 D N -0.309 120.095 120.400 0.007 0.000 2.313 149 D HA 0.061 4.700 4.640 -0.002 0.000 0.239 149 D C -1.475 174.832 176.300 0.011 0.000 1.142 149 D CA -2.332 51.678 54.000 0.016 0.000 0.847 149 D CB 1.301 42.105 40.800 0.007 0.000 1.082 149 D HN 0.014 nan 8.370 nan 0.000 0.480 150 P HA -0.101 nan 4.420 nan 0.000 0.217 150 P C 0.809 178.116 177.300 0.012 0.000 1.151 150 P CA 0.975 64.111 63.100 0.060 0.000 0.828 150 P CB 0.534 32.332 31.700 0.163 0.000 0.788 151 E N 0.018 120.233 120.200 0.025 0.000 2.150 151 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 151 E C 2.145 178.688 176.600 -0.096 0.000 0.985 151 E CA 0.611 56.986 56.400 -0.041 0.000 0.814 151 E CB -0.230 29.482 29.700 0.020 0.000 0.752 151 E HN 0.399 nan 8.360 nan 0.000 0.466 152 E N 0.801 120.963 120.200 -0.063 0.000 2.106 152 E HA -0.143 4.207 4.350 -0.002 0.000 0.192 152 E C 1.634 178.171 176.600 -0.105 0.000 0.984 152 E CA 0.662 57.018 56.400 -0.073 0.000 0.806 152 E CB 0.016 29.689 29.700 -0.045 0.000 0.750 152 E HN 0.265 nan 8.360 nan 0.000 0.458 153 N N 0.305 118.937 118.700 -0.114 0.000 2.120 153 N HA -0.183 4.556 4.740 -0.002 0.000 0.188 153 N C 1.872 177.250 175.510 -0.219 0.000 1.024 153 N CA 0.641 53.602 53.050 -0.148 0.000 0.852 153 N CB -0.025 38.380 38.487 -0.138 0.000 1.003 153 N HN 0.035 nan 8.380 nan 0.000 0.424 154 L N 1.965 123.009 121.223 -0.299 0.000 1.994 154 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 154 L C 2.172 178.868 176.870 -0.291 0.000 1.071 154 L CA 1.772 56.356 54.840 -0.428 0.000 0.745 154 L CB -0.507 41.130 42.059 -0.702 0.000 0.892 154 L HN 0.039 nan 8.230 nan 0.000 0.431 155 K N -0.972 119.297 120.400 -0.218 0.000 2.063 155 K HA -0.195 4.124 4.320 -0.002 0.000 0.208 155 K C 1.930 178.455 176.600 -0.124 0.000 1.048 155 K CA 1.615 57.813 56.287 -0.148 0.000 0.928 155 K CB -0.087 32.349 32.500 -0.108 0.000 0.713 155 K HN 0.319 nan 8.250 nan 0.000 0.442 156 E N 0.286 120.413 120.200 -0.123 0.000 2.106 156 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 156 E C 1.961 178.492 176.600 -0.114 0.000 0.984 156 E CA 1.071 57.410 56.400 -0.103 0.000 0.806 156 E CB -0.201 29.444 29.700 -0.093 0.000 0.750 156 E HN 0.460 nan 8.360 nan 0.000 0.458 157 A N 1.291 124.021 122.820 -0.150 0.000 1.902 157 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 157 A C 2.278 179.780 177.584 -0.136 0.000 1.181 157 A CA 0.984 52.925 52.037 -0.161 0.000 0.623 157 A CB -0.596 18.270 19.000 -0.223 0.000 0.818 157 A HN 0.185 nan 8.150 nan 0.000 0.443 158 L N -1.098 120.044 121.223 -0.135 0.000 2.478 158 L HA -0.058 4.281 4.340 -0.002 0.000 0.223 158 L C 2.256 179.084 176.870 -0.070 0.000 1.140 158 L CA 0.766 55.547 54.840 -0.099 0.000 0.842 158 L CB -0.371 41.629 42.059 -0.099 0.000 0.953 158 L HN 0.396 nan 8.230 nan 0.000 0.452 159 K N 0.100 120.456 120.400 -0.072 0.000 2.155 159 K HA -0.079 4.240 4.320 -0.002 0.000 0.203 159 K C 2.186 178.757 176.600 -0.049 0.000 1.052 159 K CA 0.923 57.178 56.287 -0.054 0.000 0.948 159 K CB 0.104 32.572 32.500 -0.054 0.000 0.728 159 K HN 0.304 nan 8.250 nan 0.000 0.448 160 R N 0.409 120.874 120.500 -0.058 0.000 2.080 160 R HA 0.066 4.405 4.340 -0.002 0.000 0.222 160 R C 0.294 176.568 176.300 -0.045 0.000 1.107 160 R CA 0.827 56.897 56.100 -0.052 0.000 0.980 160 R CB 0.358 30.622 30.300 -0.061 0.000 0.879 160 R HN 0.182 nan 8.270 nan 0.000 0.439 161 E N 0.177 120.346 120.200 -0.051 0.000 2.383 161 E HA 0.175 4.524 4.350 -0.002 0.000 0.275 161 E C -1.156 175.426 176.600 -0.030 0.000 0.918 161 E CA -0.754 55.623 56.400 -0.038 0.000 0.764 161 E CB 2.052 31.725 29.700 -0.044 0.000 1.252 161 E HN -0.057 nan 8.360 nan 0.000 0.449 162 E N 2.179 122.376 120.200 -0.005 0.000 2.415 162 E HA 0.017 4.366 4.350 -0.002 0.000 0.262 162 E C -1.557 175.066 176.600 0.038 0.000 1.038 162 E CA -1.419 54.992 56.400 0.019 0.000 0.921 162 E CB 0.391 30.113 29.700 0.035 0.000 0.950 162 E HN 0.290 nan 8.360 nan 0.000 0.438 163 P HA -0.207 nan 4.420 nan 0.000 0.216 163 P C 1.292 178.755 177.300 0.271 0.000 1.153 163 P CA 1.523 64.725 63.100 0.170 0.000 0.858 163 P CB 0.254 32.101 31.700 0.245 0.000 0.789 164 K N 0.106 120.636 120.400 0.217 0.000 2.063 164 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 164 K C 2.116 178.836 176.600 0.200 0.000 1.048 164 K CA 1.674 58.099 56.287 0.229 0.000 0.928 164 K CB -0.624 31.974 32.500 0.164 0.000 0.713 164 K HN -0.033 nan 8.250 nan 0.000 0.442 165 A N 1.215 124.109 122.820 0.123 0.000 1.902 165 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 165 A C 2.124 179.744 177.584 0.061 0.000 1.181 165 A CA 1.355 53.443 52.037 0.085 0.000 0.623 165 A CB -0.530 18.496 19.000 0.044 0.000 0.818 165 A HN 0.325 nan 8.150 nan 0.000 0.443 166 L N -2.403 118.825 121.223 0.009 0.000 2.044 166 L HA -0.096 4.243 4.340 -0.002 0.000 0.205 166 L C 2.463 179.267 176.870 -0.110 0.000 1.075 166 L CA 1.145 55.920 54.840 -0.109 0.000 0.747 166 L CB -0.572 41.337 42.059 -0.249 0.000 0.903 166 L HN 0.344 nan 8.230 nan 0.000 0.435 167 F N 0.605 120.567 119.950 0.020 0.000 2.171 167 F HA -0.217 4.309 4.527 -0.001 0.000 0.300 167 F C 2.271 178.104 175.800 0.054 0.000 1.090 167 F CA 1.302 59.317 58.000 0.025 0.000 1.293 167 F CB -0.467 38.580 39.000 0.078 0.000 1.013 167 F HN 0.122 nan 8.300 nan 0.000 0.486 168 D N -0.448 120.137 120.400 0.307 0.000 2.117 168 D HA -0.149 4.490 4.640 -0.002 0.000 0.197 168 D C 2.372 178.841 176.300 0.282 0.000 0.987 168 D CA 0.948 55.183 54.000 0.393 0.000 0.829 168 D CB -0.302 40.698 40.800 0.335 0.000 0.961 168 D HN 0.150 nan 8.370 nan 0.000 0.460 169 R N 0.032 120.619 120.500 0.145 0.000 2.073 169 R HA -0.024 4.315 4.340 -0.002 0.000 0.234 169 R C 2.415 178.740 176.300 0.042 0.000 1.134 169 R CA 0.724 56.873 56.100 0.082 0.000 0.952 169 R CB -0.182 30.130 30.300 0.020 0.000 0.850 169 R HN 0.183 nan 8.270 nan 0.000 0.433 170 L N -0.286 120.934 121.223 -0.006 0.000 2.056 170 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 170 L C 2.477 179.326 176.870 -0.035 0.000 1.078 170 L CA 1.317 56.133 54.840 -0.040 0.000 0.749 170 L CB -0.262 41.733 42.059 -0.105 0.000 0.901 170 L HN 0.305 nan 8.230 nan 0.000 0.433 171 M N -1.574 117.971 119.600 -0.092 0.000 2.334 171 M HA 0.020 4.499 4.480 -0.002 0.000 0.266 171 M C -0.326 175.692 176.300 -0.470 0.000 1.082 171 M CA 1.025 56.121 55.300 -0.340 0.000 1.141 171 M CB 0.399 32.618 32.600 -0.635 0.000 1.380 171 M HN -0.023 nan 8.290 nan 0.000 0.440 172 F N 0.546 120.557 119.950 0.101 0.000 2.430 172 F HA 0.330 4.856 4.527 -0.002 0.000 0.362 172 F C -1.687 174.148 175.800 0.058 0.000 1.103 172 F CA -2.581 55.466 58.000 0.077 0.000 1.045 172 F CB 0.376 39.419 39.000 0.072 0.000 1.276 172 F HN -0.118 nan 8.300 nan 0.000 0.444 173 P HA -0.057 nan 4.420 nan 0.000 0.220 173 P C 0.331 177.703 177.300 0.120 0.000 1.148 173 P CA 1.031 64.207 63.100 0.126 0.000 0.803 173 P CB 0.128 31.882 31.700 0.091 0.000 0.782 174 T N -5.080 109.557 114.554 0.138 0.000 2.863 174 T HA 0.460 4.809 4.350 -0.002 0.000 0.285 174 T C -2.336 172.409 174.700 0.074 0.000 1.009 174 T CA -2.281 59.873 62.100 0.091 0.000 0.989 174 T CB 2.223 71.131 68.868 0.067 0.000 1.004 174 T HN -0.295 nan 8.240 nan 0.000 0.455 175 P HA -0.152 nan 4.420 nan 0.000 0.217 175 P C 1.615 178.894 177.300 -0.035 0.000 1.148 175 P CA 1.031 64.129 63.100 -0.003 0.000 0.828 175 P CB 0.032 31.732 31.700 0.001 0.000 0.783 176 R N -0.637 119.854 120.500 -0.014 0.000 2.092 176 R HA -0.011 4.328 4.340 -0.002 0.000 0.231 176 R C 2.322 178.604 176.300 -0.029 0.000 1.119 176 R CA 1.840 57.924 56.100 -0.026 0.000 0.970 176 R CB -1.815 28.477 30.300 -0.012 0.000 0.864 176 R HN 0.097 nan 8.270 nan 0.000 0.440 177 G N 1.336 110.138 108.800 0.004 0.000 2.404 177 G HA2 -0.287 3.673 3.960 -0.002 0.000 0.215 177 G HA3 -0.287 3.673 3.960 -0.002 0.000 0.215 177 G C 1.593 176.410 174.900 -0.137 0.000 1.174 177 G CA 0.662 45.783 45.100 0.035 0.000 0.780 177 G HN 0.369 nan 8.290 nan 0.000 0.537 178 R N -0.442 119.820 120.500 -0.396 0.000 2.083 178 R HA 0.025 4.364 4.340 -0.002 0.000 0.237 178 R C 2.584 178.626 176.300 -0.431 0.000 1.137 178 R CA 1.625 57.111 56.100 -1.022 0.000 0.951 178 R CB -0.285 29.556 30.300 -0.765 0.000 0.851 178 R HN 0.365 nan 8.270 nan 0.000 0.434 179 M N -0.243 119.239 119.600 -0.197 0.000 2.175 179 M HA -0.074 4.405 4.480 -0.002 0.000 0.264 179 M C 2.328 178.621 176.300 -0.012 0.000 1.063 179 M CA 1.645 56.903 55.300 -0.070 0.000 1.119 179 M CB -0.028 32.540 32.600 -0.054 0.000 1.377 179 M HN 0.345 nan 8.290 nan 0.000 0.415 180 A N -0.621 122.180 122.820 -0.031 0.000 1.902 180 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 180 A C 1.971 179.578 177.584 0.039 0.000 1.181 180 A CA 1.522 53.569 52.037 0.018 0.000 0.623 180 A CB -1.062 17.946 19.000 0.015 0.000 0.818 180 A HN 0.623 nan 8.150 nan 0.000 0.443 181 Y N 0.686 120.908 120.300 -0.131 0.000 2.163 181 Y HA -0.166 4.383 4.550 -0.002 0.000 0.288 181 Y C 2.227 178.069 175.900 -0.096 0.000 1.136 181 Y CA 2.215 60.217 58.100 -0.162 0.000 1.147 181 Y CB -0.281 38.012 38.460 -0.279 0.000 0.987 181 Y HN 0.448 nan 8.280 nan 0.000 0.509 182 E N -0.599 119.527 120.200 -0.124 0.000 2.106 182 E HA -0.256 4.093 4.350 -0.002 0.000 0.192 182 E C 2.020 178.546 176.600 -0.123 0.000 0.984 182 E CA 1.025 57.343 56.400 -0.137 0.000 0.806 182 E CB -0.622 29.084 29.700 0.009 0.000 0.750 182 E HN 0.670 nan 8.360 nan 0.000 0.458 183 W N 1.193 122.384 121.300 -0.181 0.000 2.381 183 W HA -0.171 4.488 4.660 -0.002 0.000 0.301 183 W C 2.013 178.442 176.519 -0.149 0.000 1.205 183 W CA 0.797 58.060 57.345 -0.136 0.000 1.285 183 W CB -0.146 29.258 29.460 -0.093 0.000 1.133 183 W HN 0.140 nan 8.180 nan 0.000 0.521 184 L N 1.696 122.927 121.223 0.013 0.000 2.027 184 L HA -0.060 4.279 4.340 -0.002 0.000 0.206 184 L C 2.600 179.379 176.870 -0.151 0.000 1.074 184 L CA 2.910 57.741 54.840 -0.014 0.000 0.745 184 L CB -1.349 40.720 42.059 0.016 0.000 0.898 184 L HN -0.073 nan 8.230 nan 0.000 0.433 185 A N -0.865 121.728 122.820 -0.379 0.000 1.877 185 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 185 A C 2.135 179.498 177.584 -0.369 0.000 1.186 185 A CA 1.615 53.401 52.037 -0.419 0.000 0.620 185 A CB -0.603 17.993 19.000 -0.674 0.000 0.822 185 A HN 0.511 nan 8.150 nan 0.000 0.443 186 E N -0.341 119.646 120.200 -0.355 0.000 2.150 186 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 186 E C 2.125 178.482 176.600 -0.406 0.000 0.985 186 E CA 1.044 57.236 56.400 -0.346 0.000 0.814 186 E CB -0.770 28.723 29.700 -0.345 0.000 0.752 186 E HN 0.589 nan 8.360 nan 0.000 0.466 187 G N 1.228 109.753 108.800 -0.458 0.000 2.462 187 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.220 187 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.220 187 G C 1.680 176.348 174.900 -0.387 0.000 1.121 187 G CA 1.018 45.872 45.100 -0.411 0.000 0.758 187 G HN 0.376 nan 8.290 nan 0.000 0.559 188 A N 0.083 122.568 122.820 -0.558 0.000 2.014 188 A HA 0.392 4.711 4.320 -0.002 0.000 0.218 188 A C 2.196 179.498 177.584 -0.471 0.000 1.163 188 A CA 1.519 53.082 52.037 -0.790 0.000 0.652 188 A CB -0.654 17.510 19.000 -1.393 0.000 0.808 188 A HN 1.629 nan 8.150 nan 0.000 0.449 189 G N -0.800 107.782 108.800 -0.364 0.000 2.273 189 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.280 189 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.280 189 G C -0.023 174.741 174.900 -0.227 0.000 1.047 189 G CA 0.446 45.392 45.100 -0.257 0.000 0.869 189 G HN 0.508 nan 8.290 nan 0.000 0.502 190 I N -0.128 120.293 120.570 -0.248 0.000 2.342 190 I HA 0.365 4.534 4.170 -0.002 0.000 0.291 190 I C 0.397 176.433 176.117 -0.135 0.000 1.010 190 I CA -0.912 60.270 61.300 -0.197 0.000 1.308 190 I CB 1.443 39.312 38.000 -0.219 0.000 1.400 190 I HN 0.101 nan 8.210 nan 0.000 0.488 191 L N 7.568 128.732 121.223 -0.098 0.000 2.287 191 L HA 0.531 4.870 4.340 -0.002 0.000 0.280 191 L C 0.403 177.248 176.870 -0.041 0.000 1.055 191 L CA 0.028 54.830 54.840 -0.063 0.000 0.863 191 L CB 0.479 42.508 42.059 -0.049 0.000 1.245 191 L HN 0.579 nan 8.230 nan 0.000 0.432 192 G N 2.564 111.342 108.800 -0.037 0.000 2.370 192 G HA2 0.281 4.240 3.960 -0.002 0.000 0.272 192 G HA3 0.281 4.240 3.960 -0.002 0.000 0.272 192 G C -0.112 174.788 174.900 -0.001 0.000 1.208 192 G CA -0.278 44.812 45.100 -0.016 0.000 0.856 192 G HN 0.661 nan 8.290 nan 0.000 0.500 193 S N 1.032 116.742 115.700 0.015 0.000 2.558 193 S HA -0.014 4.455 4.470 -0.002 0.000 0.288 193 S C 1.028 175.625 174.600 -0.005 0.000 1.318 193 S CA -0.302 57.907 58.200 0.015 0.000 1.056 193 S CB 0.512 63.736 63.200 0.040 0.000 0.853 193 S HN 0.544 nan 8.310 nan 0.000 0.505 194 D N 3.393 123.787 120.400 -0.010 0.000 2.347 194 D HA 0.087 4.726 4.640 -0.002 0.000 0.215 194 D C 1.936 178.196 176.300 -0.067 0.000 0.976 194 D CA 1.016 55.003 54.000 -0.022 0.000 0.884 194 D CB -0.349 40.447 40.800 -0.007 0.000 0.915 194 D HN 0.602 nan 8.370 nan 0.000 0.526 195 A N 1.638 124.405 122.820 -0.089 0.000 1.902 195 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 195 A C -0.198 177.082 177.584 -0.505 0.000 1.181 195 A CA 1.062 52.998 52.037 -0.169 0.000 0.623 195 A CB -1.319 17.653 19.000 -0.047 0.000 0.818 195 A HN 0.179 nan 8.150 nan 0.000 0.443 196 P HA -0.085 nan 4.420 nan 0.000 0.215 196 P C 1.782 178.899 177.300 -0.306 0.000 1.157 196 P CA 1.738 64.241 63.100 -0.995 0.000 0.863 196 P CB -0.366 31.123 31.700 -0.352 0.000 0.787 197 G N -0.111 108.618 108.800 -0.117 0.000 2.421 197 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.216 197 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.216 197 G C 1.532 176.441 174.900 0.015 0.000 1.171 197 G CA 0.557 45.657 45.100 -0.001 0.000 0.775 197 G HN 0.205 nan 8.290 nan 0.000 0.543 198 L N 0.626 121.824 121.223 -0.041 0.000 2.046 198 L HA -0.077 4.263 4.340 -0.002 0.000 0.208 198 L C 3.401 180.256 176.870 -0.025 0.000 1.077 198 L CA 1.065 55.896 54.840 -0.015 0.000 0.747 198 L CB -0.369 41.674 42.059 -0.027 0.000 0.896 198 L HN 0.322 nan 8.230 nan 0.000 0.432 199 A N -0.421 122.328 122.820 -0.117 0.000 1.898 199 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 199 A C 2.029 179.559 177.584 -0.091 0.000 1.181 199 A CA 1.250 53.225 52.037 -0.103 0.000 0.620 199 A CB -0.718 18.203 19.000 -0.132 0.000 0.819 199 A HN 0.272 nan 8.150 nan 0.000 0.442 200 F N -0.562 119.340 119.950 -0.079 0.000 2.171 200 F HA -0.129 4.397 4.527 -0.002 0.000 0.300 200 F C 2.059 177.811 175.800 -0.079 0.000 1.090 200 F CA 1.465 59.413 58.000 -0.087 0.000 1.293 200 F CB -0.420 38.464 39.000 -0.193 0.000 1.013 200 F HN 0.271 nan 8.300 nan 0.000 0.486 201 L N 0.629 121.941 121.223 0.148 0.000 2.012 201 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 201 L C 2.547 179.493 176.870 0.128 0.000 1.073 201 L CA 1.848 56.797 54.840 0.182 0.000 0.748 201 L CB -0.756 41.419 42.059 0.193 0.000 0.891 201 L HN 0.090 nan 8.230 nan 0.000 0.431 202 R N -0.648 119.897 120.500 0.074 0.000 2.096 202 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 202 R C 1.409 177.735 176.300 0.043 0.000 1.127 202 R CA 1.593 57.723 56.100 0.050 0.000 0.968 202 R CB -0.288 30.029 30.300 0.029 0.000 0.861 202 R HN 0.454 nan 8.270 nan 0.000 0.440 203 N N -0.200 118.516 118.700 0.027 0.000 2.521 203 N HA 0.033 4.772 4.740 -0.002 0.000 0.188 203 N C 0.406 175.945 175.510 0.049 0.000 1.146 203 N CA 1.141 54.202 53.050 0.019 0.000 0.893 203 N CB 0.836 39.301 38.487 -0.036 0.000 0.975 203 N HN 0.518 nan 8.380 nan 0.000 0.451 204 G N 0.498 109.339 108.800 0.070 0.000 2.164 204 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.212 204 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.212 204 G C 0.704 175.630 174.900 0.042 0.000 1.031 204 G CA 0.205 45.353 45.100 0.081 0.000 0.730 204 G HN 0.318 nan 8.290 nan 0.000 0.501 205 L N -0.932 120.268 121.223 -0.038 0.000 2.079 205 L HA 0.171 4.510 4.340 -0.002 0.000 0.210 205 L C 2.378 178.923 176.870 -0.542 0.000 1.081 205 L CA 2.482 57.103 54.840 -0.366 0.000 0.752 205 L CB -0.470 41.217 42.059 -0.620 0.000 0.896 205 L HN 0.450 nan 8.230 nan 0.000 0.433 206 W N -0.142 121.068 121.300 -0.150 0.000 2.611 206 W HA -0.035 4.625 4.660 -0.001 0.000 0.251 206 W C 2.308 178.876 176.519 0.083 0.000 1.265 206 W CA 0.521 57.869 57.345 0.005 0.000 1.295 206 W CB -0.144 29.338 29.460 0.036 0.000 1.129 206 W HN 0.047 nan 8.180 nan 0.000 0.630 207 R N -0.194 120.430 120.500 0.207 0.000 2.297 207 R HA 0.062 4.401 4.340 -0.002 0.000 0.197 207 R C 0.436 176.841 176.300 0.175 0.000 0.943 207 R CA -0.127 56.081 56.100 0.180 0.000 1.038 207 R CB -0.325 30.058 30.300 0.139 0.000 0.957 207 R HN -0.019 nan 8.270 nan 0.000 0.484 208 L N 2.388 123.700 121.223 0.148 0.000 2.456 208 L HA 0.093 4.432 4.340 -0.002 0.000 0.277 208 L C -0.720 176.349 176.870 0.332 0.000 1.124 208 L CA 0.222 55.194 54.840 0.220 0.000 0.880 208 L CB 0.596 42.751 42.059 0.160 0.000 1.192 208 L HN -0.137 nan 8.230 nan 0.000 0.463 209 D N 3.292 123.866 120.400 0.289 0.000 2.472 209 D HA 0.064 4.703 4.640 -0.002 0.000 0.234 209 D C 0.283 176.771 176.300 0.313 0.000 1.088 209 D CA -0.257 53.899 54.000 0.260 0.000 0.882 209 D CB 0.475 41.366 40.800 0.152 0.000 1.037 209 D HN 0.541 nan 8.370 nan 0.000 0.520 210 Y N 2.762 123.225 120.300 0.271 0.000 2.616 210 Y HA -0.086 4.463 4.550 -0.002 0.000 0.296 210 Y C 1.842 177.871 175.900 0.216 0.000 1.154 210 Y CA 1.067 59.377 58.100 0.351 0.000 1.325 210 Y CB 0.003 38.652 38.460 0.315 0.000 1.007 210 Y HN 0.337 nan 8.280 nan 0.000 0.542 211 T N 1.634 116.262 114.554 0.124 0.000 2.649 211 T HA -0.202 4.147 4.350 -0.002 0.000 0.268 211 T C -0.468 174.122 174.700 -0.182 0.000 1.036 211 T CA 2.171 64.291 62.100 0.034 0.000 1.157 211 T CB -1.338 67.599 68.868 0.115 0.000 0.861 211 T HN 0.297 nan 8.240 nan 0.000 0.445 212 P HA -0.028 nan 4.420 nan 0.000 0.225 212 P C 0.503 177.459 177.300 -0.574 0.000 1.148 212 P CA 0.916 63.715 63.100 -0.500 0.000 0.779 212 P CB -0.245 31.061 31.700 -0.658 0.000 0.780 213 Y N -1.126 118.968 120.300 -0.344 0.000 2.511 213 Y HA 0.140 4.689 4.550 -0.002 0.000 0.279 213 Y C 1.141 176.855 175.900 -0.310 0.000 1.157 213 Y CA -0.362 57.484 58.100 -0.425 0.000 1.300 213 Y CB -0.958 37.026 38.460 -0.793 0.000 1.052 213 Y HN -0.140 nan 8.280 nan 0.000 0.529 214 L N 2.159 123.296 121.223 -0.144 0.000 2.369 214 L HA 0.257 4.596 4.340 -0.002 0.000 0.279 214 L C 0.457 177.313 176.870 -0.024 0.000 1.108 214 L CA -0.098 54.731 54.840 -0.018 0.000 0.852 214 L CB 0.033 42.101 42.059 0.016 0.000 1.169 214 L HN 0.136 nan 8.230 nan 0.000 0.452 215 T N 0.899 115.455 114.554 0.004 0.000 2.865 215 T HA 0.562 4.911 4.350 -0.002 0.000 0.294 215 T C -2.832 171.871 174.700 0.006 0.000 1.119 215 T CA -2.415 59.683 62.100 -0.005 0.000 1.007 215 T CB 1.902 70.767 68.868 -0.004 0.000 1.225 215 T HN 0.106 nan 8.240 nan 0.000 0.515 216 P HA 0.293 nan 4.420 nan 0.000 0.261 216 P C -0.735 176.570 177.300 0.009 0.000 1.183 216 P CA 0.225 63.325 63.100 -0.001 0.000 0.761 216 P CB 0.266 31.961 31.700 -0.008 0.000 0.785 217 E N 2.614 122.823 120.200 0.014 0.000 2.133 217 E HA 0.194 4.543 4.350 -0.002 0.000 0.274 217 E C 0.964 177.574 176.600 0.016 0.000 0.930 217 E CA -0.584 55.828 56.400 0.021 0.000 0.770 217 E CB 0.678 30.399 29.700 0.035 0.000 1.104 217 E HN 0.169 nan 8.360 nan 0.000 0.403 218 R N 3.560 124.067 120.500 0.012 0.000 2.073 218 R HA 0.035 4.374 4.340 -0.002 0.000 0.234 218 R C 0.291 176.600 176.300 0.015 0.000 1.134 218 R CA 0.892 56.998 56.100 0.010 0.000 0.952 218 R CB 0.152 30.455 30.300 0.004 0.000 0.850 218 R HN 0.445 nan 8.270 nan 0.000 0.433 219 R N 1.372 121.882 120.500 0.016 0.000 2.734 219 R HA 0.085 4.424 4.340 -0.002 0.000 0.266 219 R C -2.203 174.119 176.300 0.037 0.000 1.044 219 R CA -1.505 54.607 56.100 0.019 0.000 1.128 219 R CB 0.046 30.353 30.300 0.012 0.000 1.010 219 R HN 0.207 nan 8.270 nan 0.000 0.461 220 P HA -0.002 nan 4.420 nan 0.000 0.267 220 P C -1.105 176.254 177.300 0.098 0.000 1.209 220 P CA 0.184 63.330 63.100 0.077 0.000 0.763 220 P CB 0.575 32.313 31.700 0.064 0.000 0.816 221 L N 5.250 126.554 121.223 0.136 0.000 2.455 221 L HA 0.535 4.874 4.340 -0.002 0.000 0.264 221 L C -1.496 175.500 176.870 0.210 0.000 0.968 221 L CA -0.845 54.080 54.840 0.142 0.000 0.827 221 L CB 1.670 43.780 42.059 0.084 0.000 1.317 221 L HN 0.231 nan 8.230 nan 0.000 0.407 222 Y N 2.665 122.984 120.300 0.031 0.000 2.477 222 Y HA 0.732 5.281 4.550 -0.002 0.000 0.347 222 Y C -0.734 175.202 175.900 0.060 0.000 0.981 222 Y CA -0.694 57.427 58.100 0.034 0.000 1.033 222 Y CB 2.439 40.910 38.460 0.018 0.000 1.245 222 Y HN 0.270 nan 8.280 nan 0.000 0.455 223 V N 5.628 125.597 119.914 0.092 0.000 2.448 223 V HA 0.469 4.588 4.120 -0.002 0.000 0.295 223 V C -1.095 175.090 176.094 0.153 0.000 1.025 223 V CA -0.712 61.659 62.300 0.119 0.000 0.859 223 V CB 1.434 33.294 31.823 0.062 0.000 0.988 223 V HN 0.438 nan 8.190 nan 0.000 0.431 224 L N 5.503 126.849 121.223 0.205 0.000 2.362 224 L HA 0.813 5.152 4.340 -0.002 0.000 0.275 224 L C -0.429 176.567 176.870 0.210 0.000 0.998 224 L CA -0.151 54.815 54.840 0.210 0.000 0.820 224 L CB 1.882 44.095 42.059 0.257 0.000 1.270 224 L HN 0.497 nan 8.230 nan 0.000 0.415 225 V N 1.635 121.648 119.914 0.165 0.000 3.120 225 V HA 0.841 4.960 4.120 -0.002 0.000 0.303 225 V C -0.310 175.825 176.094 0.068 0.000 1.238 225 V CA -0.401 61.991 62.300 0.154 0.000 1.008 225 V CB 2.427 34.368 31.823 0.198 0.000 1.064 225 V HN 0.727 nan 8.190 nan 0.000 0.434 226 G N 1.760 110.601 108.800 0.067 0.000 2.372 226 G HA2 0.366 4.325 3.960 -0.002 0.000 0.283 226 G HA3 0.366 4.325 3.960 -0.002 0.000 0.283 226 G C 0.432 175.279 174.900 -0.089 0.000 1.177 226 G CA 0.402 45.504 45.100 0.003 0.000 0.842 226 G HN 1.014 nan 8.290 nan 0.000 0.503 227 E N 1.711 121.791 120.200 -0.201 0.000 2.160 227 E HA -0.144 4.205 4.350 -0.002 0.000 0.195 227 E C 1.655 178.238 176.600 -0.029 0.000 0.991 227 E CA 0.828 57.031 56.400 -0.328 0.000 0.810 227 E CB 0.068 29.638 29.700 -0.215 0.000 0.742 227 E HN 0.548 nan 8.360 nan 0.000 0.466 228 R N 0.586 121.102 120.500 0.027 0.000 2.466 228 R HA 0.067 4.406 4.340 -0.002 0.000 0.279 228 R C -0.313 176.044 176.300 0.095 0.000 0.976 228 R CA -0.124 56.024 56.100 0.080 0.000 1.081 228 R CB 0.272 30.607 30.300 0.058 0.000 1.215 228 R HN -0.009 nan 8.270 nan 0.000 0.546 229 D N 0.491 120.969 120.400 0.130 0.000 2.435 229 D HA 0.047 4.686 4.640 -0.002 0.000 0.230 229 D C 1.128 177.545 176.300 0.195 0.000 1.215 229 D CA -0.111 53.980 54.000 0.153 0.000 0.947 229 D CB 0.929 41.855 40.800 0.211 0.000 1.048 229 D HN 0.263 nan 8.370 nan 0.000 0.512 230 G N 2.288 111.152 108.800 0.106 0.000 2.625 230 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.214 230 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.214 230 G C 1.338 176.234 174.900 -0.007 0.000 1.132 230 G CA 1.079 46.215 45.100 0.060 0.000 0.782 230 G HN 0.551 nan 8.290 nan 0.000 0.538 231 T N -4.159 110.407 114.554 0.020 0.000 3.081 231 T HA 0.247 4.596 4.350 -0.002 0.000 0.250 231 T C 1.850 176.610 174.700 0.100 0.000 1.100 231 T CA 1.210 63.244 62.100 -0.111 0.000 1.038 231 T CB 0.431 69.192 68.868 -0.178 0.000 0.962 231 T HN 0.122 nan 8.240 nan 0.000 0.516 232 S N -1.173 114.745 115.700 0.364 0.000 3.084 232 S HA 0.322 4.791 4.470 -0.002 0.000 0.262 232 S C -0.596 174.192 174.600 0.314 0.000 1.081 232 S CA -0.660 57.770 58.200 0.383 0.000 0.855 232 S CB 0.119 63.579 63.200 0.434 0.000 0.857 232 S HN 0.519 nan 8.310 nan 0.000 0.449 233 Y N 3.717 124.173 120.300 0.259 0.000 2.361 233 Y HA 0.569 5.118 4.550 -0.002 0.000 0.332 233 Y C -2.139 173.937 175.900 0.292 0.000 1.101 233 Y CA -1.961 56.247 58.100 0.180 0.000 1.137 233 Y CB 1.858 40.398 38.460 0.133 0.000 1.207 233 Y HN 0.100 nan 8.280 nan 0.000 0.463 234 P HA -0.033 nan 4.420 nan 0.000 0.257 234 P C 0.715 177.606 177.300 -0.682 0.000 1.281 234 P CA 0.559 62.931 63.100 -1.212 0.000 0.826 234 P CB -0.104 31.060 31.700 -0.893 0.000 1.237 235 Y N 1.915 121.755 120.300 -0.767 0.000 2.333 235 Y HA -0.128 4.422 4.550 -0.002 0.000 0.290 235 Y C 2.476 178.083 175.900 -0.487 0.000 1.144 235 Y CA 1.464 59.012 58.100 -0.921 0.000 1.228 235 Y CB -0.645 36.729 38.460 -1.809 0.000 0.985 235 Y HN 0.024 nan 8.280 nan 0.000 0.542 236 A N -0.063 122.638 122.820 -0.198 0.000 2.076 236 A HA -0.179 4.140 4.320 -0.002 0.000 0.220 236 A C 2.093 179.620 177.584 -0.095 0.000 1.160 236 A CA 1.665 53.681 52.037 -0.035 0.000 0.653 236 A CB -0.435 18.660 19.000 0.158 0.000 0.801 236 A HN 0.495 nan 8.150 nan 0.000 0.455 237 E N 0.173 120.259 120.200 -0.190 0.000 2.077 237 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 237 E C 1.811 178.264 176.600 -0.244 0.000 0.989 237 E CA 1.154 57.453 56.400 -0.170 0.000 0.800 237 E CB -0.278 29.300 29.700 -0.204 0.000 0.746 237 E HN 0.614 nan 8.360 nan 0.000 0.452 238 E N 0.662 120.599 120.200 -0.438 0.000 2.085 238 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 238 E C 2.400 178.832 176.600 -0.280 0.000 0.994 238 E CA 0.609 56.727 56.400 -0.469 0.000 0.801 238 E CB -0.351 28.794 29.700 -0.926 0.000 0.743 238 E HN 0.093 nan 8.360 nan 0.000 0.453 239 V N 1.654 121.437 119.914 -0.218 0.000 2.287 239 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 239 V C 2.474 178.542 176.094 -0.043 0.000 1.053 239 V CA 2.027 64.294 62.300 -0.055 0.000 1.027 239 V CB -0.918 30.922 31.823 0.029 0.000 0.646 239 V HN 0.271 nan 8.190 nan 0.000 0.447 240 A N 0.243 123.028 122.820 -0.057 0.000 1.898 240 A HA -0.205 4.114 4.320 -0.002 0.000 0.216 240 A C 2.573 180.118 177.584 -0.065 0.000 1.181 240 A CA 2.284 54.291 52.037 -0.051 0.000 0.620 240 A CB -0.726 18.242 19.000 -0.053 0.000 0.819 240 A HN 0.658 nan 8.150 nan 0.000 0.442 241 S N -0.295 115.353 115.700 -0.087 0.000 2.387 241 S HA -0.137 4.332 4.470 -0.002 0.000 0.226 241 S C 2.033 176.591 174.600 -0.070 0.000 1.026 241 S CA 1.140 59.291 58.200 -0.082 0.000 0.972 241 S CB -0.371 62.770 63.200 -0.099 0.000 0.814 241 S HN 0.578 nan 8.310 nan 0.000 0.477 242 R N 0.568 121.024 120.500 -0.074 0.000 2.090 242 R HA 0.245 4.584 4.340 -0.002 0.000 0.228 242 R C 2.151 178.433 176.300 -0.029 0.000 1.110 242 R CA 1.358 57.425 56.100 -0.055 0.000 0.973 242 R CB -0.456 29.808 30.300 -0.061 0.000 0.869 242 R HN 0.407 nan 8.270 nan 0.000 0.440 243 L N 0.087 121.300 121.223 -0.017 0.000 2.492 243 L HA 0.099 4.438 4.340 -0.002 0.000 0.223 243 L C 0.287 177.151 176.870 -0.011 0.000 1.132 243 L CA 0.173 55.014 54.840 0.002 0.000 0.850 243 L CB -0.088 41.984 42.059 0.022 0.000 0.966 243 L HN 0.156 nan 8.230 nan 0.000 0.454 244 R N -0.175 120.307 120.500 -0.030 0.000 3.336 244 R HA -0.156 4.183 4.340 -0.002 0.000 0.260 244 R C -0.096 176.176 176.300 -0.047 0.000 1.032 244 R CA 0.349 56.427 56.100 -0.038 0.000 0.693 244 R CB -1.895 28.389 30.300 -0.027 0.000 1.134 244 R HN 0.348 nan 8.270 nan 0.000 0.433 245 A N 0.833 123.615 122.820 -0.063 0.000 2.317 245 A HA 0.678 4.997 4.320 -0.002 0.000 0.327 245 A C -2.146 175.320 177.584 -0.196 0.000 1.178 245 A CA -1.679 50.296 52.037 -0.103 0.000 0.817 245 A CB 0.807 19.770 19.000 -0.061 0.000 1.189 245 A HN -0.061 nan 8.150 nan 0.000 0.489 246 P HA 0.221 nan 4.420 nan 0.000 0.266 246 P C -0.623 176.402 177.300 -0.459 0.000 1.195 246 P CA 0.334 63.143 63.100 -0.485 0.000 0.768 246 P CB 0.456 31.636 31.700 -0.866 0.000 0.838 247 I N 2.569 122.989 120.570 -0.250 0.000 2.509 247 I HA 0.442 4.612 4.170 -0.002 0.000 0.293 247 I C -0.648 175.435 176.117 -0.058 0.000 1.020 247 I CA -0.973 60.259 61.300 -0.114 0.000 1.088 247 I CB 1.343 39.326 38.000 -0.028 0.000 1.267 247 I HN 0.101 nan 8.210 nan 0.000 0.430 248 R N 6.574 127.082 120.500 0.012 0.000 2.439 248 R HA 0.500 4.839 4.340 -0.002 0.000 0.310 248 R C -1.497 174.821 176.300 0.030 0.000 0.955 248 R CA -0.765 55.358 56.100 0.038 0.000 0.853 248 R CB 1.850 32.204 30.300 0.090 0.000 1.171 248 R HN 0.382 nan 8.270 nan 0.000 0.449 249 V N 5.292 125.193 119.914 -0.021 0.000 2.328 249 V HA 0.371 4.490 4.120 -0.002 0.000 0.278 249 V C 0.445 176.491 176.094 -0.080 0.000 1.021 249 V CA -0.735 61.496 62.300 -0.115 0.000 0.838 249 V CB 1.493 33.159 31.823 -0.262 0.000 0.999 249 V HN 0.488 nan 8.190 nan 0.000 0.447 250 L N 7.512 128.710 121.223 -0.042 0.000 2.281 250 L HA 0.404 4.743 4.340 -0.002 0.000 0.285 250 L C -2.226 174.629 176.870 -0.025 0.000 1.074 250 L CA -1.749 53.094 54.840 0.005 0.000 0.817 250 L CB 1.233 43.338 42.059 0.077 0.000 1.168 250 L HN 0.364 nan 8.230 nan 0.000 0.434 251 P HA -0.012 nan 4.420 nan 0.000 0.267 251 P C -0.039 177.266 177.300 0.009 0.000 1.200 251 P CA 0.179 63.272 63.100 -0.012 0.000 0.772 251 P CB 0.369 32.072 31.700 0.005 0.000 0.855 252 E N -2.113 118.093 120.200 0.010 0.000 2.791 252 E HA -0.224 4.125 4.350 -0.002 0.000 0.271 252 E C -0.083 176.537 176.600 0.033 0.000 1.044 252 E CA 1.368 57.784 56.400 0.027 0.000 0.814 252 E CB -2.038 27.682 29.700 0.033 0.000 1.400 252 E HN 0.625 nan 8.360 nan 0.000 0.423 253 A N -0.279 122.554 122.820 0.022 0.000 2.365 253 A HA 0.812 5.131 4.320 -0.002 0.000 0.318 253 A C 0.776 178.369 177.584 0.017 0.000 1.091 253 A CA 0.050 52.100 52.037 0.021 0.000 0.763 253 A CB 1.848 20.863 19.000 0.025 0.000 1.248 253 A HN 0.169 nan 8.150 nan 0.000 0.442 254 G N -0.805 107.998 108.800 0.004 0.000 2.849 254 G HA2 0.366 4.325 3.960 -0.002 0.000 0.174 254 G HA3 0.366 4.325 3.960 -0.002 0.000 0.174 254 G C 0.682 175.555 174.900 -0.045 0.000 1.370 254 G CA 0.298 45.395 45.100 -0.005 0.000 1.040 254 G HN 0.869 nan 8.290 nan 0.000 0.582 255 H N -1.080 117.844 119.070 -0.244 0.000 2.357 255 H HA 0.051 4.606 4.556 -0.001 0.000 0.301 255 H C 0.311 175.276 175.328 -0.604 0.000 1.082 255 H CA 0.953 56.803 56.048 -0.331 0.000 1.342 255 H CB -0.200 29.320 29.762 -0.403 0.000 1.389 255 H HN 0.285 nan 8.280 nan 0.000 0.511 256 Y N 2.087 122.067 120.300 -0.534 0.000 2.736 256 Y HA 0.111 4.660 4.550 -0.002 0.000 0.339 256 Y C 1.392 176.646 175.900 -1.077 0.000 1.301 256 Y CA -0.398 57.033 58.100 -1.114 0.000 1.676 256 Y CB -0.231 37.791 38.460 -0.731 0.000 1.725 256 Y HN 0.234 nan 8.280 nan 0.000 0.466 257 L N -1.356 119.363 121.223 -0.840 0.000 2.275 257 L HA -0.056 4.283 4.340 -0.002 0.000 0.215 257 L C 1.690 178.371 176.870 -0.316 0.000 1.119 257 L CA 0.910 55.543 54.840 -0.345 0.000 0.790 257 L CB -0.504 41.525 42.059 -0.050 0.000 0.919 257 L HN 0.571 nan 8.230 nan 0.000 0.443 258 W N 0.327 121.342 121.300 -0.476 0.000 2.519 258 W HA 0.175 4.834 4.660 -0.001 0.000 0.266 258 W C 1.861 178.286 176.519 -0.158 0.000 1.253 258 W CA 0.050 57.039 57.345 -0.593 0.000 1.274 258 W CB -0.788 27.980 29.460 -1.155 0.000 1.114 258 W HN -0.025 nan 8.180 nan 0.000 0.596 259 I N 1.122 121.474 120.570 -0.363 0.000 2.277 259 I HA -0.211 3.958 4.170 -0.002 0.000 0.243 259 I C 2.012 178.121 176.117 -0.013 0.000 1.094 259 I CA 1.507 62.752 61.300 -0.091 0.000 1.393 259 I CB -0.507 37.431 38.000 -0.103 0.000 1.078 259 I HN -0.100 nan 8.210 nan 0.000 0.417 260 D N 1.127 121.504 120.400 -0.039 0.000 2.183 260 D HA -0.004 4.635 4.640 -0.002 0.000 0.203 260 D C 0.892 177.220 176.300 0.047 0.000 0.969 260 D CA 1.034 55.048 54.000 0.024 0.000 0.842 260 D CB 0.203 41.019 40.800 0.027 0.000 0.957 260 D HN 0.293 nan 8.370 nan 0.000 0.484 261 A N 0.522 123.379 122.820 0.061 0.000 3.370 261 A HA 0.372 4.691 4.320 -0.002 0.000 0.295 261 A C -1.980 175.710 177.584 0.177 0.000 1.030 261 A CA -0.874 51.227 52.037 0.107 0.000 0.883 261 A CB 0.983 20.047 19.000 0.105 0.000 1.191 261 A HN -0.154 nan 8.150 nan 0.000 0.507 262 P HA -0.210 nan 4.420 nan 0.000 0.215 262 P C 1.544 179.009 177.300 0.275 0.000 1.153 262 P CA 1.810 65.062 63.100 0.252 0.000 0.853 262 P CB 0.278 32.101 31.700 0.205 0.000 0.788 263 E N 0.776 121.091 120.200 0.191 0.000 2.047 263 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 263 E C 2.007 178.686 176.600 0.132 0.000 0.987 263 E CA 1.840 58.332 56.400 0.153 0.000 0.799 263 E CB -1.536 28.230 29.700 0.111 0.000 0.752 263 E HN 0.149 nan 8.360 nan 0.000 0.449 264 A N 0.645 123.545 122.820 0.133 0.000 1.933 264 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 264 A C 2.100 179.757 177.584 0.121 0.000 1.175 264 A CA 1.342 53.444 52.037 0.107 0.000 0.628 264 A CB -0.958 18.103 19.000 0.102 0.000 0.814 264 A HN 0.325 nan 8.150 nan 0.000 0.444 265 F N 0.762 120.745 119.950 0.054 0.000 2.146 265 F HA -0.108 4.418 4.527 -0.002 0.000 0.298 265 F C 2.204 177.974 175.800 -0.050 0.000 1.096 265 F CA 1.977 60.004 58.000 0.045 0.000 1.275 265 F CB -0.250 38.815 39.000 0.107 0.000 1.008 265 F HN 0.442 nan 8.300 nan 0.000 0.480 266 E N 0.296 120.490 120.200 -0.011 0.000 2.058 266 E HA -0.331 4.018 4.350 -0.002 0.000 0.194 266 E C 2.244 178.693 176.600 -0.251 0.000 0.997 266 E CA 1.730 57.948 56.400 -0.305 0.000 0.801 266 E CB -0.484 29.221 29.700 0.008 0.000 0.746 266 E HN 0.682 nan 8.360 nan 0.000 0.450 267 E N -0.058 120.078 120.200 -0.106 0.000 2.051 267 E HA -0.224 4.125 4.350 -0.002 0.000 0.192 267 E C 1.977 178.502 176.600 -0.125 0.000 0.991 267 E CA 1.226 57.578 56.400 -0.080 0.000 0.799 267 E CB -0.242 29.447 29.700 -0.019 0.000 0.748 267 E HN 0.353 nan 8.360 nan 0.000 0.449 268 A N 0.300 123.036 122.820 -0.141 0.000 1.930 268 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 268 A C 1.971 179.431 177.584 -0.207 0.000 1.175 268 A CA 1.067 53.033 52.037 -0.119 0.000 0.627 268 A CB -0.745 18.217 19.000 -0.063 0.000 0.815 268 A HN 0.487 nan 8.150 nan 0.000 0.443 269 F N 0.702 120.272 119.950 -0.633 0.000 2.163 269 F HA -0.024 4.503 4.527 -0.001 0.000 0.297 269 F C 2.081 177.622 175.800 -0.432 0.000 1.094 269 F CA 1.634 59.226 58.000 -0.680 0.000 1.290 269 F CB -0.236 38.081 39.000 -1.137 0.000 1.017 269 F HN 0.118 nan 8.300 nan 0.000 0.483 270 K N 0.018 120.191 120.400 -0.377 0.000 2.097 270 K HA -0.234 4.085 4.320 -0.002 0.000 0.206 270 K C 2.127 178.552 176.600 -0.291 0.000 1.049 270 K CA 1.657 57.761 56.287 -0.305 0.000 0.933 270 K CB -0.322 32.081 32.500 -0.161 0.000 0.717 270 K HN 0.397 nan 8.250 nan 0.000 0.442 271 E N 0.825 120.865 120.200 -0.265 0.000 2.051 271 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 271 E C 1.952 178.243 176.600 -0.516 0.000 0.991 271 E CA 1.110 57.351 56.400 -0.265 0.000 0.799 271 E CB -0.056 29.559 29.700 -0.141 0.000 0.748 271 E HN 0.294 nan 8.360 nan 0.000 0.449 272 A N 1.167 123.566 122.820 -0.702 0.000 1.908 272 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 272 A C 2.243 179.427 177.584 -0.666 0.000 1.181 272 A CA 1.350 52.755 52.037 -1.054 0.000 0.627 272 A CB -0.733 17.893 19.000 -0.624 0.000 0.818 272 A HN 0.331 nan 8.150 nan 0.000 0.445 273 L N -0.824 120.047 121.223 -0.586 0.000 2.046 273 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 273 L C 3.106 179.854 176.870 -0.204 0.000 1.077 273 L CA 1.121 55.711 54.840 -0.417 0.000 0.747 273 L CB -0.552 41.246 42.059 -0.436 0.000 0.896 273 L HN 0.435 nan 8.230 nan 0.000 0.432 274 A N -0.011 122.684 122.820 -0.209 0.000 1.933 274 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 274 A C 2.408 179.921 177.584 -0.117 0.000 1.175 274 A CA 1.647 53.611 52.037 -0.123 0.000 0.628 274 A CB -0.672 18.259 19.000 -0.116 0.000 0.814 274 A HN 0.407 nan 8.150 nan 0.000 0.444 275 A N -0.650 122.050 122.820 -0.199 0.000 2.209 275 A HA 0.193 4.512 4.320 -0.002 0.000 0.212 275 A C 1.826 179.373 177.584 -0.062 0.000 1.158 275 A CA 0.762 52.723 52.037 -0.126 0.000 0.742 275 A CB -0.518 18.373 19.000 -0.182 0.000 0.790 275 A HN 0.477 nan 8.150 nan 0.000 0.472 276 L N -0.481 120.696 121.223 -0.077 0.000 2.551 276 L HA -0.013 4.326 4.340 -0.002 0.000 0.228 276 L C -0.077 176.800 176.870 0.012 0.000 1.153 276 L CA 0.345 55.174 54.840 -0.018 0.000 0.851 276 L CB 0.126 42.177 42.059 -0.013 0.000 0.959 276 L HN 0.197 nan 8.230 nan 0.000 0.451 277 V N -0.331 119.585 119.914 0.003 0.000 2.320 277 V HA 0.177 4.296 4.120 -0.002 0.000 0.257 277 V C -1.518 174.576 176.094 0.000 0.000 0.996 277 V CA -0.798 61.506 62.300 0.006 0.000 0.928 277 V CB 0.506 32.331 31.823 0.003 0.000 1.169 277 V HN 0.015 nan 8.190 nan 0.000 0.475 278 P HA -0.086 nan 4.420 nan 0.000 0.223 278 P C 1.538 178.841 177.300 0.004 0.000 1.151 278 P CA 1.345 64.451 63.100 0.009 0.000 0.787 278 P CB 0.547 32.258 31.700 0.018 0.000 0.788 279 A N 0.110 122.931 122.820 0.002 0.000 1.972 279 A HA -0.106 4.213 4.320 -0.002 0.000 0.219 279 A C 2.319 179.901 177.584 -0.004 0.000 1.169 279 A CA 1.265 53.301 52.037 -0.001 0.000 0.635 279 A CB -1.295 17.703 19.000 -0.002 0.000 0.810 279 A HN 0.159 nan 8.150 nan 0.000 0.446 280 L N -1.821 119.398 121.223 -0.007 0.000 2.145 280 L HA 0.019 4.358 4.340 -0.002 0.000 0.201 280 L C 2.615 179.479 176.870 -0.010 0.000 1.075 280 L CA 0.706 55.539 54.840 -0.011 0.000 0.773 280 L CB -0.428 41.621 42.059 -0.017 0.000 0.936 280 L HN 0.245 nan 8.230 nan 0.000 0.451 281 R N 0.331 120.826 120.500 -0.010 0.000 2.237 281 R HA 0.324 4.663 4.340 -0.002 0.000 0.195 281 R C 0.679 176.977 176.300 -0.002 0.000 0.956 281 R CA 0.777 56.871 56.100 -0.010 0.000 1.029 281 R CB 0.456 30.745 30.300 -0.017 0.000 0.972 281 R HN 0.360 nan 8.270 nan 0.000 0.493 282 G N 2.138 110.939 108.800 0.002 0.000 2.603 282 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.686 282 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.686 282 G C -2.852 172.060 174.900 0.019 0.000 1.286 282 G CA -0.820 44.286 45.100 0.009 0.000 0.871 282 G HN 0.023 nan 8.290 nan 0.000 0.568 283 P HA 0.815 nan 4.420 nan 0.000 0.297 283 P C -0.298 177.034 177.300 0.054 0.000 1.307 283 P CA -0.510 62.613 63.100 0.038 0.000 0.773 283 P CB 1.177 32.892 31.700 0.026 0.000 1.265 284 L N 0.000 121.262 121.223 0.065 0.000 2.949 284 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 284 L CA 0.000 54.875 54.840 0.059 0.000 0.813 284 L CB 0.000 42.132 42.059 0.122 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502