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 1f6n_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTYD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.524 177.584 -0.101 0.000 1.274 1 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 L N 0.998 122.148 121.223 -0.123 0.000 2.410 2 L HA 0.568 4.907 4.340 -0.000 0.000 0.270 2 L C -0.108 176.635 176.870 -0.213 0.000 0.983 2 L CA -0.294 54.439 54.840 -0.179 0.000 0.822 2 L CB 1.839 43.794 42.059 -0.172 0.000 1.285 2 L HN 0.303 nan 8.230 nan 0.000 0.409 3 L N 1.683 122.718 121.223 -0.313 0.000 2.506 3 L HA 0.014 4.354 4.340 -0.000 0.000 0.281 3 L C 1.585 178.181 176.870 -0.457 0.000 1.228 3 L CA 0.304 54.861 54.840 -0.471 0.000 0.850 3 L CB 0.693 42.245 42.059 -0.845 0.000 1.110 3 L HN 0.959 nan 8.230 nan 0.000 0.496 4 S N 1.707 117.199 115.700 -0.346 0.000 2.420 4 S HA -0.229 4.241 4.470 -0.000 0.000 0.237 4 S C 1.098 175.673 174.600 -0.042 0.000 1.023 4 S CA 1.401 59.524 58.200 -0.129 0.000 0.991 4 S CB -0.545 62.659 63.200 0.006 0.000 0.792 4 S HN 0.679 nan 8.310 nan 0.000 0.488 5 F N 0.533 120.496 119.950 0.022 0.000 2.664 5 F HA 0.583 5.110 4.527 -0.000 0.000 0.303 5 F C 1.700 177.574 175.800 0.123 0.000 1.092 5 F CA -0.620 57.416 58.000 0.060 0.000 1.305 5 F CB -0.239 38.821 39.000 0.100 0.000 1.054 5 F HN 0.182 nan 8.300 nan 0.000 0.565 6 E N 1.607 121.775 120.200 -0.053 0.000 2.122 6 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 6 E C 2.342 178.969 176.600 0.045 0.000 0.977 6 E CA 0.611 57.024 56.400 0.021 0.000 0.820 6 E CB 0.024 29.590 29.700 -0.223 0.000 0.770 6 E HN 0.411 nan 8.360 nan 0.000 0.462 7 R N 1.576 122.044 120.500 -0.054 0.000 2.091 7 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 7 R C 2.266 178.509 176.300 -0.095 0.000 1.136 7 R CA 2.279 58.323 56.100 -0.094 0.000 0.959 7 R CB -0.277 29.972 30.300 -0.084 0.000 0.856 7 R HN 0.125 nan 8.270 nan 0.000 0.437 8 K N -1.188 119.125 120.400 -0.145 0.000 2.281 8 K HA -0.188 4.132 4.320 -0.000 0.000 0.203 8 K C 1.010 177.425 176.600 -0.309 0.000 1.046 8 K CA 1.604 57.735 56.287 -0.261 0.000 0.938 8 K CB -0.242 32.029 32.500 -0.382 0.000 0.737 8 K HN 0.324 nan 8.250 nan 0.000 0.458 9 Y N 1.111 121.401 120.300 -0.016 0.000 2.503 9 Y HA 0.194 4.744 4.550 0.000 0.000 0.278 9 Y C 0.815 176.709 175.900 -0.010 0.000 1.111 9 Y CA -0.133 57.965 58.100 -0.002 0.000 1.270 9 Y CB 0.290 38.758 38.460 0.012 0.000 1.063 9 Y HN -0.140 nan 8.280 nan 0.000 0.548 10 R N 1.725 122.238 120.500 0.023 0.000 4.792 10 R HA 0.153 4.493 4.340 -0.000 0.000 0.205 10 R C -0.273 176.087 176.300 0.101 0.000 1.875 10 R CA -0.211 55.830 56.100 -0.098 0.000 1.588 10 R CB -0.566 29.412 30.300 -0.537 0.000 1.401 10 R HN 0.071 nan 8.270 nan 0.000 0.834 11 V N -1.768 118.254 119.914 0.180 0.000 3.134 11 V HA 0.565 4.685 4.120 -0.000 0.000 0.313 11 V C -1.982 174.254 176.094 0.238 0.000 1.069 11 V CA -2.406 59.993 62.300 0.166 0.000 1.048 11 V CB 1.025 32.913 31.823 0.108 0.000 1.119 11 V HN 0.184 nan 8.190 nan 0.000 0.461 12 P HA 0.565 nan 4.420 nan 0.000 0.275 12 P C 0.169 177.551 177.300 0.138 0.000 1.228 12 P CA 1.058 64.263 63.100 0.175 0.000 0.786 12 P CB 0.867 32.647 31.700 0.133 0.000 0.927 13 G N -0.162 108.716 108.800 0.130 0.000 2.497 13 G HA2 0.380 4.340 3.960 -0.000 0.000 0.686 13 G HA3 0.380 4.340 3.960 -0.000 0.000 0.686 13 G C 0.131 175.086 174.900 0.092 0.000 1.288 13 G CA 0.274 45.435 45.100 0.102 0.000 0.899 13 G HN 1.017 nan 8.290 nan 0.000 0.608 14 G N -1.874 106.978 108.800 0.088 0.000 2.211 14 G HA2 0.239 4.199 3.960 -0.000 0.000 0.201 14 G HA3 0.239 4.199 3.960 -0.000 0.000 0.201 14 G C 0.882 175.847 174.900 0.108 0.000 0.997 14 G CA 1.110 46.260 45.100 0.084 0.000 0.652 14 G HN 2.710 nan 8.290 nan 0.000 0.500 15 T N -0.075 114.556 114.554 0.129 0.000 2.884 15 T HA 0.614 4.964 4.350 -0.000 0.000 0.298 15 T C 1.459 176.251 174.700 0.154 0.000 0.998 15 T CA -0.348 61.854 62.100 0.171 0.000 1.124 15 T CB 1.806 70.780 68.868 0.176 0.000 0.931 15 T HN 0.047 nan 8.240 nan 0.000 0.531 16 L N 2.961 124.308 121.223 0.207 0.000 2.109 16 L HA 0.282 4.622 4.340 -0.000 0.000 0.207 16 L C 0.742 177.689 176.870 0.128 0.000 1.086 16 L CA 0.948 55.903 54.840 0.191 0.000 0.760 16 L CB -0.499 41.741 42.059 0.302 0.000 0.910 16 L HN 0.650 nan 8.230 nan 0.000 0.437 17 V N -1.730 118.241 119.914 0.095 0.000 2.760 17 V HA 0.626 4.746 4.120 -0.000 0.000 0.309 17 V C 0.646 176.708 176.094 -0.054 0.000 1.077 17 V CA -0.165 62.075 62.300 -0.100 0.000 0.910 17 V CB 1.493 33.047 31.823 -0.448 0.000 1.008 17 V HN 0.400 nan 8.190 nan 0.000 0.424 18 G N 3.077 111.845 108.800 -0.054 0.000 2.176 18 G HA2 0.056 4.016 3.960 -0.000 0.000 0.253 18 G HA3 0.056 4.016 3.960 -0.000 0.000 0.253 18 G C 1.132 176.069 174.900 0.061 0.000 0.979 18 G CA 0.648 45.778 45.100 0.049 0.000 0.641 18 G HN 2.318 nan 8.290 nan 0.000 0.530 19 G N 1.169 110.000 108.800 0.052 0.000 2.611 19 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.301 19 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.301 19 G C 0.900 175.837 174.900 0.061 0.000 1.233 19 G CA 1.125 46.255 45.100 0.049 0.000 0.993 19 G HN 1.927 nan 8.290 nan 0.000 0.553 20 N N 1.384 120.106 118.700 0.038 0.000 2.370 20 N HA 0.134 4.874 4.740 -0.000 0.000 0.198 20 N C 2.072 177.588 175.510 0.011 0.000 1.156 20 N CA 0.868 53.947 53.050 0.049 0.000 0.839 20 N CB 0.351 38.868 38.487 0.050 0.000 0.989 20 N HN 0.608 nan 8.380 nan 0.000 0.468 21 L N -0.491 120.689 121.223 -0.073 0.000 1.988 21 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 21 L C 0.776 177.424 176.870 -0.369 0.000 1.071 21 L CA 1.418 56.071 54.840 -0.312 0.000 0.744 21 L CB -0.153 41.588 42.059 -0.530 0.000 0.893 21 L HN 0.015 nan 8.230 nan 0.000 0.433 22 F N -1.408 118.583 119.950 0.069 0.000 2.668 22 F HA 0.131 4.658 4.527 -0.000 0.000 0.297 22 F C 0.340 175.838 175.800 -0.504 0.000 1.124 22 F CA -0.609 57.294 58.000 -0.163 0.000 1.353 22 F CB -0.211 38.651 39.000 -0.229 0.000 0.992 22 F HN -0.055 nan 8.300 nan 0.000 0.524 23 D N 2.026 122.410 120.400 -0.028 0.000 2.551 23 D HA 0.215 4.855 4.640 -0.000 0.000 0.223 23 D C -0.534 175.804 176.300 0.064 0.000 1.144 23 D CA 0.269 54.252 54.000 -0.027 0.000 1.025 23 D CB -0.469 40.401 40.800 0.117 0.000 1.085 23 D HN 0.168 nan 8.370 nan 0.000 0.506 24 F N -0.877 118.912 119.950 -0.268 0.000 2.779 24 F HA 0.612 5.139 4.527 -0.000 0.000 0.316 24 F C -1.169 174.403 175.800 -0.380 0.000 1.164 24 F CA -1.565 56.344 58.000 -0.151 0.000 0.924 24 F CB 0.915 39.933 39.000 0.031 0.000 1.348 24 F HN -0.144 nan 8.300 nan 0.000 0.467 25 W N 0.757 122.251 121.300 0.322 0.000 2.578 25 W HA 0.717 5.377 4.660 -0.000 0.000 0.353 25 W C -1.342 175.350 176.519 0.289 0.000 1.088 25 W CA -1.198 56.285 57.345 0.231 0.000 1.235 25 W CB 2.145 31.735 29.460 0.217 0.000 1.362 25 W HN 0.297 nan 8.180 nan 0.000 0.592 26 V N 2.405 122.575 119.914 0.427 0.000 2.349 26 V HA 0.460 4.580 4.120 -0.000 0.000 0.284 26 V C 0.763 177.080 176.094 0.372 0.000 1.014 26 V CA 0.471 62.977 62.300 0.343 0.000 0.826 26 V CB 0.555 32.521 31.823 0.239 0.000 1.009 26 V HN 0.970 nan 8.190 nan 0.000 0.431 27 G N 7.717 116.686 108.800 0.281 0.000 2.596 27 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.304 27 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.304 27 G C -0.807 174.197 174.900 0.173 0.000 1.189 27 G CA 0.547 45.766 45.100 0.198 0.000 0.986 27 G HN 0.583 nan 8.290 nan 0.000 0.548 28 P HA 0.213 nan 4.420 nan 0.000 0.230 28 P C 0.562 177.939 177.300 0.129 0.000 1.168 28 P CA 0.594 63.660 63.100 -0.056 0.000 0.793 28 P CB 0.052 31.559 31.700 -0.322 0.000 0.851 29 F N 0.257 120.362 119.950 0.258 0.000 2.456 29 F HA 0.198 4.725 4.527 -0.000 0.000 0.358 29 F C 1.119 177.053 175.800 0.224 0.000 1.095 29 F CA -0.629 57.497 58.000 0.211 0.000 1.216 29 F CB -0.155 38.915 39.000 0.117 0.000 1.125 29 F HN -0.116 nan 8.300 nan 0.000 0.549 30 Y N 3.300 123.702 120.300 0.170 0.000 2.309 30 Y HA 0.378 4.928 4.550 -0.000 0.000 0.327 30 Y C 0.289 176.025 175.900 -0.273 0.000 1.172 30 Y CA -0.626 57.282 58.100 -0.320 0.000 1.280 30 Y CB 0.789 39.077 38.460 -0.288 0.000 1.234 30 Y HN 0.446 nan 8.280 nan 0.000 0.512 31 V N 4.199 123.331 119.914 -1.302 0.000 2.804 31 V HA 0.424 4.544 4.120 -0.000 0.000 0.218 31 V C 1.003 176.462 176.094 -1.057 0.000 1.159 31 V CA 0.648 62.358 62.300 -0.983 0.000 1.223 31 V CB -1.182 30.037 31.823 -1.008 0.000 0.917 31 V HN 1.231 nan 8.190 nan 0.000 0.510 32 G N -0.662 107.474 108.800 -1.108 0.000 2.846 32 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.660 32 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.660 32 G C 0.008 174.727 174.900 -0.300 0.000 1.464 32 G CA 0.319 45.143 45.100 -0.460 0.000 0.891 32 G HN 0.544 nan 8.290 nan 0.000 0.552 33 F N 0.387 120.137 119.950 -0.334 0.000 2.095 33 F HA 0.096 4.623 4.527 0.000 0.000 0.298 33 F C 2.395 177.807 175.800 -0.648 0.000 1.104 33 F CA 2.553 60.113 58.000 -0.734 0.000 1.232 33 F CB -0.303 38.260 39.000 -0.729 0.000 0.987 33 F HN 0.320 nan 8.300 nan 0.000 0.475 34 F N 0.551 120.362 119.950 -0.232 0.000 2.604 34 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 34 F C 2.534 178.228 175.800 -0.177 0.000 1.131 34 F CA 0.817 58.701 58.000 -0.193 0.000 1.457 34 F CB -1.332 37.693 39.000 0.043 0.000 1.095 34 F HN 0.070 nan 8.300 nan 0.000 0.574 35 G N -0.088 108.632 108.800 -0.134 0.000 2.402 35 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 35 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 35 G C 1.799 176.601 174.900 -0.162 0.000 1.162 35 G CA 1.005 46.014 45.100 -0.152 0.000 0.777 35 G HN 0.239 nan 8.290 nan 0.000 0.539 36 V N 1.518 121.206 119.914 -0.376 0.000 2.358 36 V HA -0.069 4.050 4.120 -0.000 0.000 0.246 36 V C 3.314 179.249 176.094 -0.265 0.000 1.047 36 V CA 1.831 63.912 62.300 -0.365 0.000 1.035 36 V CB -0.746 30.670 31.823 -0.679 0.000 0.658 36 V HN 0.456 nan 8.190 nan 0.000 0.452 37 A N -0.546 121.999 122.820 -0.458 0.000 1.908 37 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 37 A C 2.468 180.221 177.584 0.280 0.000 1.181 37 A CA 2.698 54.641 52.037 -0.156 0.000 0.627 37 A CB -1.026 17.899 19.000 -0.123 0.000 0.818 37 A HN 0.460 nan 8.150 nan 0.000 0.445 38 T N -2.183 112.520 114.554 0.249 0.000 2.951 38 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 38 T C 1.477 176.334 174.700 0.262 0.000 1.073 38 T CA 1.423 63.718 62.100 0.324 0.000 1.134 38 T CB -0.407 68.694 68.868 0.388 0.000 0.884 38 T HN 0.449 nan 8.240 nan 0.000 0.479 39 F N 0.258 120.252 119.950 0.073 0.000 2.118 39 F HA 0.104 4.631 4.527 0.000 0.000 0.293 39 F C 1.685 177.499 175.800 0.024 0.000 1.102 39 F CA 0.991 59.006 58.000 0.024 0.000 1.247 39 F CB -0.507 38.482 39.000 -0.018 0.000 1.017 39 F HN 0.248 nan 8.300 nan 0.000 0.475 40 F N 0.678 120.585 119.950 -0.073 0.000 2.024 40 F HA -0.370 4.157 4.527 0.000 0.000 0.296 40 F C 2.077 177.692 175.800 -0.309 0.000 1.137 40 F CA 2.405 60.245 58.000 -0.266 0.000 1.200 40 F CB -1.006 37.774 39.000 -0.367 0.000 0.954 40 F HN 0.003 nan 8.300 nan 0.000 0.497 41 F N 0.320 120.140 119.950 -0.216 0.000 2.192 41 F HA -0.243 4.284 4.527 -0.000 0.000 0.301 41 F C 2.451 178.026 175.800 -0.375 0.000 1.079 41 F CA 1.012 58.808 58.000 -0.341 0.000 1.303 41 F CB -0.946 37.971 39.000 -0.138 0.000 1.024 41 F HN 0.162 nan 8.300 nan 0.000 0.494 42 A N -0.205 122.525 122.820 -0.149 0.000 1.898 42 A HA 0.093 4.413 4.320 -0.000 0.000 0.214 42 A C 2.357 179.743 177.584 -0.329 0.000 1.183 42 A CA 1.162 53.064 52.037 -0.224 0.000 0.622 42 A CB -1.152 17.747 19.000 -0.169 0.000 0.824 42 A HN 0.265 nan 8.150 nan 0.000 0.444 43 A N -0.067 122.446 122.820 -0.511 0.000 1.858 43 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 43 A C 2.202 179.569 177.584 -0.362 0.000 1.190 43 A CA 1.497 53.230 52.037 -0.506 0.000 0.617 43 A CB -0.773 17.784 19.000 -0.737 0.000 0.827 43 A HN 0.470 nan 8.150 nan 0.000 0.443 44 L N -0.701 120.255 121.223 -0.445 0.000 1.971 44 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 44 L C 2.732 179.457 176.870 -0.242 0.000 1.072 44 L CA 1.803 56.416 54.840 -0.377 0.000 0.758 44 L CB -0.889 40.822 42.059 -0.579 0.000 0.889 44 L HN 0.508 nan 8.230 nan 0.000 0.433 45 G N -0.547 108.104 108.800 -0.248 0.000 2.450 45 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 45 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 45 G C 1.464 176.272 174.900 -0.154 0.000 1.130 45 G CA 0.846 45.825 45.100 -0.202 0.000 0.760 45 G HN 0.345 nan 8.290 nan 0.000 0.557 46 I N 0.193 120.671 120.570 -0.155 0.000 2.439 46 I HA 0.078 4.248 4.170 -0.000 0.000 0.251 46 I C 2.470 178.568 176.117 -0.032 0.000 1.139 46 I CA 0.565 61.807 61.300 -0.096 0.000 1.438 46 I CB 0.057 37.990 38.000 -0.112 0.000 1.085 46 I HN 0.145 nan 8.210 nan 0.000 0.427 47 I N -0.618 119.926 120.570 -0.043 0.000 2.406 47 I HA -0.228 3.942 4.170 -0.000 0.000 0.249 47 I C 2.137 178.322 176.117 0.114 0.000 1.122 47 I CA 0.897 62.216 61.300 0.032 0.000 1.431 47 I CB -0.078 37.916 38.000 -0.010 0.000 1.087 47 I HN 0.128 nan 8.210 nan 0.000 0.424 48 L N 0.245 121.501 121.223 0.055 0.000 2.131 48 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 48 L C 2.365 179.239 176.870 0.007 0.000 1.092 48 L CA 1.406 56.276 54.840 0.049 0.000 0.759 48 L CB -0.321 41.699 42.059 -0.064 0.000 0.903 48 L HN 0.264 nan 8.230 nan 0.000 0.435 49 I N -0.564 120.007 120.570 0.002 0.000 2.617 49 I HA -0.164 4.006 4.170 -0.000 0.000 0.256 49 I C 2.633 178.776 176.117 0.043 0.000 1.167 49 I CA 0.688 61.989 61.300 0.002 0.000 1.469 49 I CB -0.161 37.834 38.000 -0.009 0.000 1.098 49 I HN 0.162 nan 8.210 nan 0.000 0.436 50 A N 0.286 123.181 122.820 0.124 0.000 1.897 50 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 50 A C 2.099 179.797 177.584 0.190 0.000 1.181 50 A CA 0.838 53.012 52.037 0.228 0.000 0.620 50 A CB -0.895 18.319 19.000 0.356 0.000 0.821 50 A HN 0.628 nan 8.150 nan 0.000 0.443 51 W N 0.963 122.268 121.300 0.008 0.000 2.425 51 W HA -0.030 4.630 4.660 -0.000 0.000 0.277 51 W C 2.224 178.699 176.519 -0.073 0.000 1.231 51 W CA 1.019 58.352 57.345 -0.019 0.000 1.248 51 W CB -0.734 28.720 29.460 -0.011 0.000 1.117 51 W HN 0.306 nan 8.180 nan 0.000 0.568 52 S N -0.085 115.574 115.700 -0.068 0.000 2.515 52 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 52 S C 1.911 176.424 174.600 -0.145 0.000 0.987 52 S CA 1.088 59.186 58.200 -0.171 0.000 0.936 52 S CB -0.377 62.737 63.200 -0.144 0.000 0.766 52 S HN 0.225 nan 8.310 nan 0.000 0.528 53 A N 0.592 123.289 122.820 -0.205 0.000 2.021 53 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 53 A C 2.151 179.446 177.584 -0.481 0.000 1.163 53 A CA 1.069 52.860 52.037 -0.409 0.000 0.676 53 A CB -0.524 18.044 19.000 -0.719 0.000 0.818 53 A HN 0.682 nan 8.150 nan 0.000 0.453 54 V N -2.657 117.074 119.914 -0.304 0.000 2.788 54 V HA 0.042 4.162 4.120 -0.000 0.000 0.251 54 V C 2.036 178.107 176.094 -0.039 0.000 1.068 54 V CA 1.219 63.428 62.300 -0.153 0.000 1.090 54 V CB -0.753 31.107 31.823 0.062 0.000 0.710 54 V HN 0.363 nan 8.190 nan 0.000 0.467 55 L N -0.141 121.073 121.223 -0.014 0.000 2.275 55 L HA -0.060 4.280 4.340 -0.000 0.000 0.215 55 L C 2.765 179.606 176.870 -0.048 0.000 1.119 55 L CA 1.813 56.643 54.840 -0.016 0.000 0.790 55 L CB -0.243 41.781 42.059 -0.059 0.000 0.919 55 L HN 0.450 nan 8.230 nan 0.000 0.443 56 Q N -0.509 119.240 119.800 -0.085 0.000 2.392 56 Q HA 0.074 4.414 4.340 -0.000 0.000 0.219 56 Q C 0.967 176.919 176.000 -0.080 0.000 0.895 56 Q CA 0.585 56.345 55.803 -0.072 0.000 0.929 56 Q CB 0.782 29.478 28.738 -0.070 0.000 1.077 56 Q HN 0.418 nan 8.270 nan 0.000 0.532 57 G N 1.866 110.591 108.800 -0.125 0.000 2.256 57 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.272 57 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.272 57 G C -0.195 174.633 174.900 -0.120 0.000 1.076 57 G CA 0.561 45.595 45.100 -0.110 0.000 0.882 57 G HN 0.375 nan 8.290 nan 0.000 0.497 58 T N -3.545 110.870 114.554 -0.231 0.000 2.912 58 T HA 0.562 4.912 4.350 -0.000 0.000 0.299 58 T C -0.270 174.233 174.700 -0.329 0.000 1.052 58 T CA -0.782 61.222 62.100 -0.161 0.000 0.996 58 T CB 1.636 70.470 68.868 -0.057 0.000 1.070 58 T HN 0.374 nan 8.240 nan 0.000 0.465 59 W N 1.846 123.178 121.300 0.053 0.000 2.390 59 W HA 0.395 5.055 4.660 -0.000 0.000 0.397 59 W C 0.538 177.089 176.519 0.053 0.000 0.839 59 W CA -0.674 56.701 57.345 0.051 0.000 2.576 59 W CB 0.516 30.001 29.460 0.042 0.000 1.346 59 W HN 0.581 nan 8.180 nan 0.000 0.708 60 N N 1.849 120.673 118.700 0.207 0.000 2.399 60 N HA 0.159 4.899 4.740 -0.000 0.000 0.280 60 N C -1.770 173.830 175.510 0.151 0.000 1.008 60 N CA -1.562 51.590 53.050 0.169 0.000 0.894 60 N CB 2.526 41.090 38.487 0.129 0.000 1.273 60 N HN -0.204 nan 8.380 nan 0.000 0.486 61 P HA -0.085 nan 4.420 nan 0.000 0.223 61 P C 0.570 177.981 177.300 0.185 0.000 1.151 61 P CA 1.033 64.226 63.100 0.154 0.000 0.787 61 P CB 0.463 32.248 31.700 0.141 0.000 0.788 62 Q N -1.244 118.682 119.800 0.209 0.000 2.482 62 Q HA 0.050 4.390 4.340 -0.000 0.000 0.209 62 Q C 1.299 177.442 176.000 0.238 0.000 0.961 62 Q CA 0.481 56.460 55.803 0.294 0.000 0.945 62 Q CB 0.073 28.963 28.738 0.253 0.000 1.012 62 Q HN 0.256 nan 8.270 nan 0.000 0.515 63 L N -0.441 120.882 121.223 0.167 0.000 2.624 63 L HA 0.242 4.582 4.340 -0.000 0.000 0.222 63 L C 0.876 177.819 176.870 0.123 0.000 1.046 63 L CA 0.260 55.178 54.840 0.131 0.000 0.872 63 L CB -0.029 42.081 42.059 0.086 0.000 1.190 63 L HN 0.095 nan 8.230 nan 0.000 0.487 64 I N 0.509 121.139 120.570 0.101 0.000 2.845 64 I HA -0.040 4.130 4.170 -0.000 0.000 0.296 64 I C 0.502 176.677 176.117 0.097 0.000 1.216 64 I CA 0.804 62.144 61.300 0.068 0.000 1.438 64 I CB 0.295 38.324 38.000 0.047 0.000 1.342 64 I HN 0.163 nan 8.210 nan 0.000 0.577 65 S N 5.443 121.195 115.700 0.086 0.000 2.605 65 S HA 0.393 4.863 4.470 -0.000 0.000 0.279 65 S C -0.985 173.647 174.600 0.054 0.000 1.166 65 S CA -0.713 57.526 58.200 0.065 0.000 0.975 65 S CB 1.215 64.479 63.200 0.106 0.000 1.111 65 S HN 0.276 nan 8.310 nan 0.000 0.465 66 V N 6.385 126.296 119.914 -0.005 0.000 2.259 66 V HA 0.403 4.523 4.120 -0.000 0.000 0.267 66 V C -0.762 175.281 176.094 -0.085 0.000 1.051 66 V CA -0.509 61.805 62.300 0.023 0.000 0.830 66 V CB -0.576 31.301 31.823 0.091 0.000 1.080 66 V HN 0.835 nan 8.190 nan 0.000 0.467 67 Y N 6.264 126.487 120.300 -0.129 0.000 2.336 67 Y HA 0.328 4.878 4.550 -0.000 0.000 0.331 67 Y C -1.466 174.102 175.900 -0.554 0.000 1.211 67 Y CA -1.911 56.011 58.100 -0.296 0.000 1.346 67 Y CB 0.680 39.024 38.460 -0.193 0.000 1.271 67 Y HN 0.397 nan 8.280 nan 0.000 0.538 68 P HA 0.015 nan 4.420 nan 0.000 0.271 68 P C -2.566 174.456 177.300 -0.464 0.000 1.233 68 P CA -1.207 61.226 63.100 -1.112 0.000 0.789 68 P CB -0.189 30.671 31.700 -1.399 0.000 0.951 69 P HA -0.043 nan 4.420 nan 0.000 0.266 69 P C -0.136 177.098 177.300 -0.111 0.000 1.186 69 P CA 0.405 63.319 63.100 -0.309 0.000 0.767 69 P CB 0.186 31.667 31.700 -0.366 0.000 0.820 70 A N 2.777 125.649 122.820 0.086 0.000 2.313 70 A HA 0.176 4.496 4.320 -0.000 0.000 0.261 70 A C 1.800 179.456 177.584 0.119 0.000 1.090 70 A CA -0.524 51.569 52.037 0.092 0.000 0.807 70 A CB -0.409 18.660 19.000 0.116 0.000 1.055 70 A HN 0.614 nan 8.150 nan 0.000 0.492 71 L N -0.168 121.022 121.223 -0.054 0.000 2.351 71 L HA -0.210 4.130 4.340 -0.000 0.000 0.220 71 L C 1.984 178.832 176.870 -0.036 0.000 1.127 71 L CA 1.356 56.128 54.840 -0.113 0.000 0.786 71 L CB -0.613 41.325 42.059 -0.202 0.000 0.914 71 L HN 0.768 nan 8.230 nan 0.000 0.443 72 E N -0.517 119.655 120.200 -0.046 0.000 2.153 72 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 72 E C 1.688 178.190 176.600 -0.163 0.000 0.988 72 E CA 1.271 57.567 56.400 -0.174 0.000 0.811 72 E CB -0.233 29.254 29.700 -0.354 0.000 0.746 72 E HN 0.543 nan 8.360 nan 0.000 0.466 73 Y N -0.567 119.724 120.300 -0.015 0.000 2.523 73 Y HA 0.245 4.795 4.550 -0.000 0.000 0.279 73 Y C 1.724 177.650 175.900 0.044 0.000 1.139 73 Y CA 0.273 58.389 58.100 0.027 0.000 1.296 73 Y CB -0.303 38.190 38.460 0.055 0.000 1.045 73 Y HN 0.075 nan 8.280 nan 0.000 0.538 74 G N 1.127 110.017 108.800 0.151 0.000 2.583 74 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.292 74 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.292 74 G C 0.371 175.259 174.900 -0.020 0.000 1.203 74 G CA 0.434 45.556 45.100 0.035 0.000 0.987 74 G HN 0.266 nan 8.290 nan 0.000 0.554 75 L N 2.616 123.792 121.223 -0.078 0.000 2.783 75 L HA 0.490 4.830 4.340 -0.000 0.000 0.236 75 L C 1.599 178.667 176.870 0.329 0.000 1.225 75 L CA 0.253 54.984 54.840 -0.183 0.000 1.026 75 L CB -0.457 41.425 42.059 -0.294 0.000 1.314 75 L HN 0.726 nan 8.230 nan 0.000 0.489 76 G N -1.027 107.981 108.800 0.347 0.000 2.613 76 G HA2 0.537 4.497 3.960 -0.000 0.000 0.303 76 G HA3 0.537 4.497 3.960 -0.000 0.000 0.303 76 G C 0.163 175.256 174.900 0.323 0.000 1.312 76 G CA -0.165 45.124 45.100 0.316 0.000 1.036 76 G HN 0.149 nan 8.290 nan 0.000 0.513 77 G N -1.532 107.373 108.800 0.175 0.000 2.631 77 G HA2 0.629 4.589 3.960 -0.000 0.000 0.271 77 G HA3 0.629 4.589 3.960 -0.000 0.000 0.271 77 G C -0.131 174.769 174.900 0.000 0.000 1.302 77 G CA 0.651 45.784 45.100 0.055 0.000 1.002 77 G HN 1.595 nan 8.290 nan 0.000 0.519 78 A N -0.771 121.973 122.820 -0.126 0.000 2.608 78 A HA 0.750 5.070 4.320 -0.000 0.000 0.292 78 A C -2.998 174.468 177.584 -0.196 0.000 1.066 78 A CA -1.026 50.825 52.037 -0.310 0.000 0.676 78 A CB 1.120 19.714 19.000 -0.676 0.000 1.277 78 A HN 0.530 nan 8.150 nan 0.000 0.413 79 P HA 0.345 nan 4.420 nan 0.000 0.275 79 P C 1.091 178.301 177.300 -0.150 0.000 1.227 79 P CA -0.481 62.565 63.100 -0.091 0.000 0.781 79 P CB 0.484 32.175 31.700 -0.016 0.000 0.906 80 L N 1.889 123.022 121.223 -0.151 0.000 1.978 80 L HA -0.303 4.037 4.340 -0.000 0.000 0.218 80 L C 2.193 178.925 176.870 -0.230 0.000 1.075 80 L CA 2.531 57.230 54.840 -0.235 0.000 0.767 80 L CB -1.366 40.501 42.059 -0.320 0.000 0.890 80 L HN 0.451 nan 8.230 nan 0.000 0.434 81 A N -0.839 121.876 122.820 -0.175 0.000 2.121 81 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 81 A C 1.507 179.023 177.584 -0.112 0.000 1.154 81 A CA 1.179 53.132 52.037 -0.140 0.000 0.679 81 A CB -0.205 18.747 19.000 -0.081 0.000 0.795 81 A HN 0.227 nan 8.150 nan 0.000 0.458 82 K N -1.386 118.940 120.400 -0.125 0.000 3.163 82 K HA 0.434 4.754 4.320 -0.000 0.000 0.186 82 K C 0.499 176.943 176.600 -0.260 0.000 1.111 82 K CA 0.554 56.763 56.287 -0.130 0.000 0.918 82 K CB 0.237 32.715 32.500 -0.036 0.000 1.059 82 K HN 0.479 nan 8.250 nan 0.000 0.558 83 G N -1.176 107.489 108.800 -0.225 0.000 2.253 83 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.209 83 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.209 83 G C 0.930 175.710 174.900 -0.200 0.000 0.997 83 G CA -0.044 44.903 45.100 -0.255 0.000 0.640 83 G HN 0.492 nan 8.290 nan 0.000 0.496 84 G N 0.469 109.137 108.800 -0.219 0.000 2.464 84 G HA2 0.215 4.175 3.960 -0.000 0.000 0.217 84 G HA3 0.215 4.175 3.960 -0.000 0.000 0.217 84 G C 1.743 176.535 174.900 -0.181 0.000 1.138 84 G CA 1.059 46.042 45.100 -0.196 0.000 0.793 84 G HN 0.494 nan 8.290 nan 0.000 0.539 85 L N -1.054 120.051 121.223 -0.198 0.000 2.093 85 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 85 L C 2.547 179.344 176.870 -0.121 0.000 1.085 85 L CA 1.038 55.746 54.840 -0.219 0.000 0.755 85 L CB -0.288 41.596 42.059 -0.292 0.000 0.904 85 L HN 0.477 nan 8.230 nan 0.000 0.435 86 W N 1.128 122.261 121.300 -0.279 0.000 2.354 86 W HA -0.254 4.406 4.660 0.000 0.000 0.315 86 W C 2.666 179.001 176.519 -0.306 0.000 1.206 86 W CA 1.567 58.726 57.345 -0.310 0.000 1.290 86 W CB -0.209 29.009 29.460 -0.403 0.000 1.152 86 W HN 0.089 nan 8.180 nan 0.000 0.489 87 Q N -0.093 119.728 119.800 0.035 0.000 2.152 87 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 87 Q C 2.136 177.918 176.000 -0.363 0.000 0.985 87 Q CA 2.204 57.863 55.803 -0.240 0.000 0.863 87 Q CB -0.448 28.115 28.738 -0.291 0.000 0.904 87 Q HN 0.470 nan 8.270 nan 0.000 0.422 88 I N -0.163 120.246 120.570 -0.269 0.000 2.333 88 I HA -0.205 3.965 4.170 -0.000 0.000 0.246 88 I C 2.081 178.047 176.117 -0.251 0.000 1.106 88 I CA 0.702 61.865 61.300 -0.229 0.000 1.411 88 I CB -0.146 37.750 38.000 -0.173 0.000 1.082 88 I HN 0.175 nan 8.210 nan 0.000 0.420 89 I N 0.700 121.107 120.570 -0.272 0.000 2.208 89 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 89 I C 2.508 178.416 176.117 -0.349 0.000 1.097 89 I CA 1.540 62.679 61.300 -0.268 0.000 1.363 89 I CB -0.552 37.336 38.000 -0.187 0.000 1.051 89 I HN 0.210 nan 8.210 nan 0.000 0.413 90 T N 1.058 115.317 114.554 -0.491 0.000 2.759 90 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 90 T C 1.873 176.351 174.700 -0.369 0.000 1.042 90 T CA 1.378 63.168 62.100 -0.516 0.000 1.140 90 T CB -0.244 68.046 68.868 -0.964 0.000 0.864 90 T HN 0.280 nan 8.240 nan 0.000 0.455 91 I N 0.240 120.611 120.570 -0.332 0.000 2.353 91 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 91 I C 2.502 178.477 176.117 -0.237 0.000 1.119 91 I CA 0.701 61.860 61.300 -0.235 0.000 1.417 91 I CB -0.312 37.594 38.000 -0.157 0.000 1.078 91 I HN 0.301 nan 8.210 nan 0.000 0.421 92 C N 0.599 119.767 119.300 -0.219 0.000 2.432 92 C HA -0.015 4.445 4.460 -0.000 0.000 0.280 92 C C 3.054 177.802 174.990 -0.403 0.000 1.353 92 C CA 0.898 59.815 59.018 -0.168 0.000 1.766 92 C CB -1.036 26.608 27.740 -0.160 0.000 1.924 92 C HN 0.573 nan 8.230 nan 0.000 0.509 93 A N -0.248 122.238 122.820 -0.557 0.000 1.855 93 A HA -0.088 4.232 4.320 -0.000 0.000 0.213 93 A C 2.204 178.974 177.584 -1.355 0.000 1.195 93 A CA 2.073 53.520 52.037 -0.984 0.000 0.610 93 A CB -1.260 17.220 19.000 -0.868 0.000 0.837 93 A HN 0.443 nan 8.150 nan 0.000 0.444 94 T N 0.151 114.258 114.554 -0.745 0.000 2.721 94 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 94 T C 1.819 176.204 174.700 -0.525 0.000 1.038 94 T CA 1.678 63.510 62.100 -0.446 0.000 1.145 94 T CB -0.558 68.204 68.868 -0.177 0.000 0.858 94 T HN 0.602 nan 8.240 nan 0.000 0.459 95 G N 0.518 108.883 108.800 -0.724 0.000 2.408 95 G HA2 0.027 3.987 3.960 -0.000 0.000 0.217 95 G HA3 0.027 3.987 3.960 -0.000 0.000 0.217 95 G C 1.737 176.066 174.900 -0.952 0.000 1.150 95 G CA 0.815 45.177 45.100 -1.230 0.000 0.776 95 G HN 0.590 nan 8.290 nan 0.000 0.542 96 A N 0.216 122.636 122.820 -0.667 0.000 1.930 96 A HA 0.306 4.626 4.320 -0.000 0.000 0.215 96 A C 2.156 179.746 177.584 0.009 0.000 1.176 96 A CA 0.698 52.567 52.037 -0.279 0.000 0.632 96 A CB -0.353 18.439 19.000 -0.348 0.000 0.819 96 A HN 0.379 nan 8.150 nan 0.000 0.445 97 F N -0.588 119.291 119.950 -0.118 0.000 2.098 97 F HA -0.115 4.412 4.527 -0.000 0.000 0.294 97 F C 2.439 178.306 175.800 0.111 0.000 1.107 97 F CA 0.727 58.737 58.000 0.016 0.000 1.234 97 F CB -0.354 38.537 39.000 -0.181 0.000 1.002 97 F HN 0.000 nan 8.300 nan 0.000 0.472 98 V N -0.508 119.482 119.914 0.128 0.000 2.332 98 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 98 V C 2.321 178.470 176.094 0.092 0.000 1.055 98 V CA 2.057 64.390 62.300 0.054 0.000 1.038 98 V CB -0.707 31.093 31.823 -0.040 0.000 0.651 98 V HN 0.268 nan 8.190 nan 0.000 0.450 99 S N -1.538 114.233 115.700 0.118 0.000 2.383 99 S HA -0.230 4.240 4.470 -0.000 0.000 0.229 99 S C 1.593 176.375 174.600 0.303 0.000 1.030 99 S CA 1.616 59.959 58.200 0.238 0.000 1.002 99 S CB -0.359 63.020 63.200 0.299 0.000 0.829 99 S HN 0.794 nan 8.310 nan 0.000 0.467 100 W N 2.100 123.502 121.300 0.170 0.000 2.381 100 W HA -0.113 4.548 4.660 0.000 0.000 0.301 100 W C 2.403 179.025 176.519 0.172 0.000 1.205 100 W CA 1.191 58.642 57.345 0.177 0.000 1.285 100 W CB -0.561 29.025 29.460 0.210 0.000 1.133 100 W HN 0.344 nan 8.180 nan 0.000 0.521 101 A N 0.702 123.847 122.820 0.542 0.000 1.908 101 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 101 A C 1.859 179.483 177.584 0.067 0.000 1.181 101 A CA 1.784 54.057 52.037 0.394 0.000 0.627 101 A CB -1.110 18.107 19.000 0.363 0.000 0.818 101 A HN 0.270 nan 8.150 nan 0.000 0.445 102 L N -0.669 120.493 121.223 -0.102 0.000 2.217 102 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 102 L C 2.438 179.142 176.870 -0.277 0.000 1.107 102 L CA 1.730 56.333 54.840 -0.395 0.000 0.783 102 L CB -0.723 40.715 42.059 -1.036 0.000 0.919 102 L HN 0.503 nan 8.230 nan 0.000 0.442 103 R N -0.496 119.946 120.500 -0.097 0.000 2.115 103 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 103 R C 1.998 178.274 176.300 -0.040 0.000 1.100 103 R CA 1.065 57.181 56.100 0.026 0.000 0.980 103 R CB 0.067 30.351 30.300 -0.028 0.000 0.875 103 R HN 0.414 nan 8.270 nan 0.000 0.445 104 E N -0.218 119.909 120.200 -0.121 0.000 2.072 104 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 104 E C 1.974 178.586 176.600 0.020 0.000 0.985 104 E CA 1.371 57.718 56.400 -0.088 0.000 0.801 104 E CB 0.094 29.748 29.700 -0.077 0.000 0.750 104 E HN 0.132 nan 8.360 nan 0.000 0.452 105 V N 1.706 121.639 119.914 0.032 0.000 2.282 105 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 105 V C 2.137 178.291 176.094 0.100 0.000 1.057 105 V CA 1.990 64.328 62.300 0.063 0.000 1.032 105 V CB -0.467 31.302 31.823 -0.090 0.000 0.645 105 V HN 0.274 nan 8.190 nan 0.000 0.447 106 E N -0.486 119.761 120.200 0.079 0.000 2.110 106 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 106 E C 2.175 178.773 176.600 -0.002 0.000 0.988 106 E CA 1.522 57.987 56.400 0.109 0.000 0.804 106 E CB -0.190 29.653 29.700 0.239 0.000 0.745 106 E HN 0.586 nan 8.360 nan 0.000 0.458 107 I N 0.471 121.010 120.570 -0.052 0.000 2.252 107 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 107 I C 2.539 178.625 176.117 -0.053 0.000 1.102 107 I CA 0.515 61.719 61.300 -0.160 0.000 1.385 107 I CB -0.257 37.679 38.000 -0.107 0.000 1.064 107 I HN 0.244 nan 8.210 nan 0.000 0.414 108 C N 0.758 120.082 119.300 0.039 0.000 2.376 108 C HA -0.238 4.222 4.460 -0.000 0.000 0.275 108 C C 2.959 177.987 174.990 0.063 0.000 1.200 108 C CA 1.318 60.383 59.018 0.078 0.000 1.756 108 C CB -1.251 26.641 27.740 0.253 0.000 2.050 108 C HN 0.432 nan 8.230 nan 0.000 0.460 109 R N 0.601 121.188 120.500 0.144 0.000 2.092 109 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 109 R C 2.201 178.536 176.300 0.058 0.000 1.119 109 R CA 1.597 57.775 56.100 0.130 0.000 0.970 109 R CB -0.301 30.104 30.300 0.175 0.000 0.864 109 R HN 0.591 nan 8.270 nan 0.000 0.440 110 K N 0.952 121.365 120.400 0.021 0.000 2.148 110 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 110 K C 1.548 178.178 176.600 0.050 0.000 1.050 110 K CA 1.189 57.490 56.287 0.023 0.000 0.942 110 K CB 0.036 32.506 32.500 -0.049 0.000 0.724 110 K HN 0.133 nan 8.250 nan 0.000 0.446 111 L N 0.015 121.250 121.223 0.019 0.000 2.591 111 L HA 0.170 4.510 4.340 -0.000 0.000 0.228 111 L C 0.922 177.800 176.870 0.014 0.000 1.133 111 L CA 0.469 55.321 54.840 0.020 0.000 0.880 111 L CB -0.087 41.946 42.059 -0.043 0.000 1.033 111 L HN 0.660 nan 8.230 nan 0.000 0.450 112 G N 1.553 110.353 108.800 0.001 0.000 2.203 112 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.263 112 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.263 112 G C 0.392 175.248 174.900 -0.073 0.000 1.012 112 G CA 0.830 45.916 45.100 -0.023 0.000 0.749 112 G HN 0.518 nan 8.290 nan 0.000 0.512 113 I N -2.111 118.398 120.570 -0.102 0.000 3.210 113 I HA 0.871 5.041 4.170 -0.000 0.000 0.316 113 I C 1.155 177.124 176.117 -0.246 0.000 1.067 113 I CA -0.840 60.381 61.300 -0.131 0.000 1.047 113 I CB 0.703 38.646 38.000 -0.095 0.000 1.352 113 I HN 0.123 nan 8.210 nan 0.000 0.565 114 G N 0.130 108.825 108.800 -0.174 0.000 2.616 114 G HA2 0.241 4.201 3.960 -0.000 0.000 0.268 114 G HA3 0.241 4.201 3.960 -0.000 0.000 0.268 114 G C -0.575 174.232 174.900 -0.155 0.000 1.213 114 G CA -0.526 44.455 45.100 -0.198 0.000 0.926 114 G HN 0.743 nan 8.290 nan 0.000 0.523 115 Y N -0.754 119.591 120.300 0.075 0.000 2.625 115 Y HA 0.156 4.706 4.550 -0.000 0.000 0.285 115 Y C 1.925 177.861 175.900 0.059 0.000 1.168 115 Y CA -0.274 57.847 58.100 0.035 0.000 1.250 115 Y CB 0.308 38.756 38.460 -0.019 0.000 1.130 115 Y HN 0.579 nan 8.280 nan 0.000 0.526 116 H N -0.544 118.612 119.070 0.143 0.000 2.423 116 H HA -0.112 4.444 4.556 -0.000 0.000 0.297 116 H C 1.973 177.438 175.328 0.228 0.000 1.075 116 H CA 1.719 57.860 56.048 0.155 0.000 1.342 116 H CB -0.030 29.762 29.762 0.050 0.000 1.395 116 H HN 0.388 nan 8.280 nan 0.000 0.530 117 I N 0.345 121.093 120.570 0.298 0.000 2.163 117 I HA -0.143 4.027 4.170 -0.000 0.000 0.240 117 I C -0.592 175.684 176.117 0.265 0.000 1.081 117 I CA 0.788 62.224 61.300 0.226 0.000 1.353 117 I CB -1.040 37.044 38.000 0.141 0.000 1.054 117 I HN 0.187 nan 8.210 nan 0.000 0.407 118 P HA -0.261 nan 4.420 nan 0.000 0.215 118 P C 1.805 179.289 177.300 0.307 0.000 1.163 118 P CA 1.706 64.980 63.100 0.290 0.000 0.894 118 P CB -0.179 31.653 31.700 0.219 0.000 0.791 119 F N 0.374 120.425 119.950 0.169 0.000 2.091 119 F HA -0.262 4.265 4.527 0.000 0.000 0.299 119 F C 2.161 178.091 175.800 0.216 0.000 1.103 119 F CA 1.952 60.048 58.000 0.160 0.000 1.228 119 F CB -0.775 38.274 39.000 0.082 0.000 0.984 119 F HN -0.132 nan 8.300 nan 0.000 0.477 120 A N -0.113 122.821 122.820 0.190 0.000 1.898 120 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 120 A C 2.075 179.758 177.584 0.166 0.000 1.181 120 A CA 1.429 53.497 52.037 0.052 0.000 0.620 120 A CB -1.546 17.524 19.000 0.117 0.000 0.819 120 A HN 0.546 nan 8.150 nan 0.000 0.442 121 F N 1.377 121.371 119.950 0.073 0.000 2.216 121 F HA -0.045 4.482 4.527 -0.000 0.000 0.300 121 F C 2.330 178.172 175.800 0.071 0.000 1.085 121 F CA 0.674 58.721 58.000 0.077 0.000 1.326 121 F CB -0.590 38.477 39.000 0.112 0.000 1.027 121 F HN 0.233 nan 8.300 nan 0.000 0.497 122 A N -0.545 122.252 122.820 -0.037 0.000 2.070 122 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 122 A C 2.125 179.604 177.584 -0.174 0.000 1.159 122 A CA 1.269 53.184 52.037 -0.204 0.000 0.656 122 A CB -1.502 17.412 19.000 -0.145 0.000 0.800 122 A HN 0.450 nan 8.150 nan 0.000 0.453 123 F N -0.185 119.622 119.950 -0.238 0.000 2.206 123 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 123 F C 2.728 178.468 175.800 -0.101 0.000 1.090 123 F CA 0.772 58.685 58.000 -0.145 0.000 1.323 123 F CB -0.088 38.843 39.000 -0.116 0.000 1.028 123 F HN 0.283 nan 8.300 nan 0.000 0.492 124 A N 0.501 123.352 122.820 0.052 0.000 1.873 124 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 124 A C 2.168 179.668 177.584 -0.140 0.000 1.186 124 A CA 1.333 53.363 52.037 -0.011 0.000 0.616 124 A CB -1.024 18.005 19.000 0.049 0.000 0.823 124 A HN 0.369 nan 8.150 nan 0.000 0.442 125 I N -0.855 119.499 120.570 -0.359 0.000 2.248 125 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 125 I C 2.457 178.524 176.117 -0.083 0.000 1.107 125 I CA 1.433 62.555 61.300 -0.297 0.000 1.373 125 I CB -0.208 37.521 38.000 -0.451 0.000 1.055 125 I HN 0.383 nan 8.210 nan 0.000 0.418 126 L N 0.538 121.689 121.223 -0.119 0.000 2.109 126 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 126 L C 2.553 179.407 176.870 -0.027 0.000 1.086 126 L CA 1.664 56.457 54.840 -0.079 0.000 0.760 126 L CB -0.404 41.553 42.059 -0.169 0.000 0.910 126 L HN 0.155 nan 8.230 nan 0.000 0.437 127 A N -1.109 121.716 122.820 0.008 0.000 1.873 127 A HA -0.276 4.044 4.320 -0.000 0.000 0.215 127 A C 2.211 179.839 177.584 0.074 0.000 1.186 127 A CA 1.715 53.781 52.037 0.049 0.000 0.616 127 A CB -1.189 17.860 19.000 0.082 0.000 0.823 127 A HN 0.575 nan 8.150 nan 0.000 0.442 128 Y N 0.180 120.464 120.300 -0.027 0.000 2.014 128 Y HA -0.263 4.287 4.550 -0.000 0.000 0.272 128 Y C 1.978 177.870 175.900 -0.013 0.000 1.164 128 Y CA 2.203 60.321 58.100 0.029 0.000 1.114 128 Y CB -0.634 37.839 38.460 0.020 0.000 0.961 128 Y HN 0.195 nan 8.280 nan 0.000 0.489 129 L N 0.090 121.212 121.223 -0.170 0.000 2.187 129 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 129 L C 2.420 178.853 176.870 -0.729 0.000 1.100 129 L CA 2.299 56.827 54.840 -0.520 0.000 0.765 129 L CB -1.300 40.444 42.059 -0.524 0.000 0.904 129 L HN 0.349 nan 8.230 nan 0.000 0.437 130 T N -0.781 113.555 114.554 -0.364 0.000 2.708 130 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 130 T C 1.958 176.663 174.700 0.009 0.000 1.037 130 T CA 1.406 63.470 62.100 -0.061 0.000 1.146 130 T CB -0.189 68.746 68.868 0.111 0.000 0.865 130 T HN 0.219 nan 8.240 nan 0.000 0.435 131 L N 1.146 122.380 121.223 0.019 0.000 2.005 131 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 131 L C 2.679 179.638 176.870 0.149 0.000 1.072 131 L CA 1.168 56.100 54.840 0.153 0.000 0.744 131 L CB -0.659 41.518 42.059 0.196 0.000 0.895 131 L HN 0.255 nan 8.230 nan 0.000 0.433 132 V N -3.765 116.119 119.914 -0.051 0.000 3.541 132 V HA 0.041 4.161 4.120 -0.000 0.000 0.267 132 V C 1.471 177.642 176.094 0.129 0.000 1.213 132 V CA 0.812 63.108 62.300 -0.006 0.000 1.149 132 V CB 0.474 32.068 31.823 -0.382 0.000 0.822 132 V HN 0.406 nan 8.190 nan 0.000 0.462 133 L N -3.164 118.058 121.223 -0.001 0.000 2.567 133 L HA 0.402 4.742 4.340 -0.000 0.000 0.228 133 L C 1.989 178.944 176.870 0.141 0.000 1.046 133 L CA 0.377 55.263 54.840 0.077 0.000 1.013 133 L CB 0.339 42.300 42.059 -0.163 0.000 1.944 133 L HN 0.110 nan 8.230 nan 0.000 0.510 134 F N 0.581 120.579 119.950 0.081 0.000 2.187 134 F HA 0.086 4.613 4.527 -0.000 0.000 0.295 134 F C 2.667 178.493 175.800 0.043 0.000 1.091 134 F CA 1.093 59.121 58.000 0.047 0.000 1.308 134 F CB -0.696 38.319 39.000 0.025 0.000 1.030 134 F HN -0.005 nan 8.300 nan 0.000 0.487 135 R N 0.008 120.657 120.500 0.247 0.000 2.062 135 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 135 R C -0.549 175.829 176.300 0.131 0.000 1.128 135 R CA 0.998 57.205 56.100 0.177 0.000 0.960 135 R CB -1.318 29.103 30.300 0.201 0.000 0.855 135 R HN 0.092 nan 8.270 nan 0.000 0.432 136 P HA -0.231 nan 4.420 nan 0.000 0.214 136 P C 1.319 178.563 177.300 -0.094 0.000 1.164 136 P CA 1.530 64.675 63.100 0.076 0.000 0.942 136 P CB -0.066 31.692 31.700 0.097 0.000 0.791 137 V N -1.764 118.072 119.914 -0.131 0.000 2.594 137 V HA -0.224 3.896 4.120 -0.000 0.000 0.253 137 V C 2.379 178.436 176.094 -0.062 0.000 1.069 137 V CA 1.707 63.908 62.300 -0.165 0.000 1.082 137 V CB -1.052 30.740 31.823 -0.052 0.000 0.680 137 V HN 0.148 nan 8.190 nan 0.000 0.469 138 M N -1.758 117.840 119.600 -0.003 0.000 2.334 138 M HA -0.025 4.455 4.480 -0.000 0.000 0.266 138 M C 2.090 178.377 176.300 -0.022 0.000 1.082 138 M CA 1.574 56.873 55.300 -0.002 0.000 1.141 138 M CB -0.047 32.568 32.600 0.024 0.000 1.380 138 M HN 0.288 nan 8.290 nan 0.000 0.440 139 M N -1.477 118.103 119.600 -0.034 0.000 2.216 139 M HA 0.072 4.552 4.480 -0.000 0.000 0.264 139 M C 1.289 177.602 176.300 0.022 0.000 1.080 139 M CA 1.507 56.758 55.300 -0.082 0.000 1.153 139 M CB 0.409 32.831 32.600 -0.296 0.000 1.356 139 M HN 0.470 nan 8.290 nan 0.000 0.432 140 G N -0.277 108.552 108.800 0.047 0.000 2.370 140 G HA2 0.136 4.096 3.960 -0.000 0.000 0.174 140 G HA3 0.136 4.096 3.960 -0.000 0.000 0.174 140 G C -0.207 174.668 174.900 -0.042 0.000 1.002 140 G CA -0.266 44.838 45.100 0.006 0.000 0.730 140 G HN 0.720 nan 8.290 nan 0.000 0.497 141 A N -1.054 121.749 122.820 -0.028 0.000 2.577 141 A HA 0.586 4.906 4.320 -0.000 0.000 0.297 141 A C 0.197 177.660 177.584 -0.201 0.000 1.060 141 A CA -0.095 51.822 52.037 -0.199 0.000 0.697 141 A CB 0.016 18.907 19.000 -0.181 0.000 1.281 141 A HN 0.635 nan 8.150 nan 0.000 0.402 142 W N 1.619 122.914 121.300 -0.008 0.000 2.424 142 W HA 0.041 4.701 4.660 -0.000 0.000 0.264 142 W C 1.955 178.299 176.519 -0.292 0.000 1.229 142 W CA 1.100 58.382 57.345 -0.105 0.000 1.208 142 W CB 0.113 29.491 29.460 -0.136 0.000 1.127 142 W HN 0.900 nan 8.180 nan 0.000 0.588 143 G N -0.394 108.333 108.800 -0.121 0.000 2.470 143 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 143 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 143 G C 0.922 175.731 174.900 -0.152 0.000 1.121 143 G CA 0.614 45.573 45.100 -0.235 0.000 0.766 143 G HN 0.303 nan 8.290 nan 0.000 0.553 144 Y N 1.153 121.505 120.300 0.085 0.000 2.561 144 Y HA 0.434 4.984 4.550 -0.000 0.000 0.291 144 Y C 2.165 178.291 175.900 0.378 0.000 1.141 144 Y CA -0.654 57.578 58.100 0.220 0.000 1.303 144 Y CB -0.393 38.171 38.460 0.174 0.000 1.015 144 Y HN 0.248 nan 8.280 nan 0.000 0.547 145 A N 0.886 123.878 122.820 0.287 0.000 2.346 145 A HA 0.349 4.669 4.320 -0.000 0.000 0.255 145 A C -0.073 177.428 177.584 -0.138 0.000 1.113 145 A CA -0.441 51.680 52.037 0.140 0.000 0.798 145 A CB -0.422 18.601 19.000 0.038 0.000 1.073 145 A HN 0.323 nan 8.150 nan 0.000 0.502 146 F N -0.640 118.895 119.950 -0.690 0.000 2.403 146 F HA 0.767 5.294 4.527 -0.000 0.000 0.326 146 F C -2.494 173.006 175.800 -0.500 0.000 1.081 146 F CA -3.010 54.272 58.000 -1.198 0.000 1.041 146 F CB 0.856 38.801 39.000 -1.759 0.000 1.234 146 F HN 0.291 nan 8.300 nan 0.000 0.503 147 P HA 0.154 nan 4.420 nan 0.000 0.284 147 P C -1.605 175.637 177.300 -0.097 0.000 1.258 147 P CA -0.345 62.478 63.100 -0.461 0.000 0.824 147 P CB 0.892 32.118 31.700 -0.789 0.000 1.038 148 Y N 0.829 121.071 120.300 -0.097 0.000 2.714 148 Y HA 0.564 5.114 4.550 -0.000 0.000 0.333 148 Y C 1.329 177.204 175.900 -0.043 0.000 1.220 148 Y CA -0.507 57.556 58.100 -0.063 0.000 1.513 148 Y CB -0.320 38.089 38.460 -0.084 0.000 1.435 148 Y HN 0.438 nan 8.280 nan 0.000 0.489 149 G N 0.463 109.362 108.800 0.167 0.000 2.690 149 G HA2 0.441 4.401 3.960 -0.000 0.000 0.293 149 G HA3 0.441 4.401 3.960 -0.000 0.000 0.293 149 G C 0.225 175.285 174.900 0.266 0.000 1.399 149 G CA -0.791 44.408 45.100 0.166 0.000 0.890 149 G HN 0.395 nan 8.290 nan 0.000 0.485 150 I N -0.970 119.728 120.570 0.213 0.000 2.226 150 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 150 I C 1.759 177.850 176.117 -0.043 0.000 1.100 150 I CA 1.578 62.950 61.300 0.120 0.000 1.374 150 I CB 0.049 38.055 38.000 0.010 0.000 1.057 150 I HN 0.617 nan 8.210 nan 0.000 0.413 151 W N -0.691 120.709 121.300 0.166 0.000 2.915 151 W HA 0.044 4.704 4.660 0.000 0.000 0.276 151 W C 2.749 179.330 176.519 0.104 0.000 1.215 151 W CA 0.786 58.187 57.345 0.093 0.000 1.514 151 W CB -0.692 28.816 29.460 0.081 0.000 1.017 151 W HN 0.045 nan 8.180 nan 0.000 0.598 152 T N -2.014 112.742 114.554 0.337 0.000 2.821 152 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 152 T C 1.758 176.619 174.700 0.267 0.000 1.046 152 T CA 1.749 64.007 62.100 0.263 0.000 1.139 152 T CB -0.897 68.053 68.868 0.136 0.000 0.871 152 T HN 0.407 nan 8.240 nan 0.000 0.454 153 H N 1.552 120.725 119.070 0.171 0.000 2.423 153 H HA 0.074 4.630 4.556 -0.000 0.000 0.297 153 H C 2.073 177.551 175.328 0.251 0.000 1.075 153 H CA 0.960 57.143 56.048 0.225 0.000 1.342 153 H CB -0.495 29.407 29.762 0.234 0.000 1.395 153 H HN 0.332 nan 8.280 nan 0.000 0.530 154 L N 0.793 121.873 121.223 -0.238 0.000 2.141 154 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 154 L C 1.919 178.849 176.870 0.100 0.000 1.094 154 L CA 1.281 56.016 54.840 -0.174 0.000 0.763 154 L CB -0.403 41.551 42.059 -0.175 0.000 0.908 154 L HN 0.240 nan 8.230 nan 0.000 0.437 155 D N -0.914 119.606 120.400 0.199 0.000 2.183 155 D HA -0.203 4.437 4.640 -0.000 0.000 0.203 155 D C 1.788 178.237 176.300 0.248 0.000 0.969 155 D CA 0.784 54.915 54.000 0.219 0.000 0.842 155 D CB -0.134 40.810 40.800 0.240 0.000 0.957 155 D HN 0.401 nan 8.370 nan 0.000 0.484 156 W N 1.519 122.892 121.300 0.120 0.000 2.363 156 W HA -0.210 4.450 4.660 -0.000 0.000 0.296 156 W C 1.853 178.416 176.519 0.073 0.000 1.212 156 W CA 1.107 58.531 57.345 0.131 0.000 1.260 156 W CB -0.086 29.490 29.460 0.193 0.000 1.131 156 W HN -0.248 nan 8.180 nan 0.000 0.530 157 V N -0.066 120.034 119.914 0.309 0.000 2.270 157 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 157 V C 2.430 178.406 176.094 -0.196 0.000 1.043 157 V CA 2.221 64.524 62.300 0.005 0.000 1.014 157 V CB -1.472 30.413 31.823 0.103 0.000 0.645 157 V HN 0.273 nan 8.190 nan 0.000 0.447 158 S N -0.162 115.511 115.700 -0.045 0.000 2.383 158 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 158 S C 1.779 176.405 174.600 0.043 0.000 1.030 158 S CA 2.269 60.472 58.200 0.004 0.000 1.002 158 S CB -0.517 62.767 63.200 0.140 0.000 0.829 158 S HN 0.758 nan 8.310 nan 0.000 0.467 159 N N -0.524 118.166 118.700 -0.015 0.000 2.220 159 N HA -0.016 4.724 4.740 -0.000 0.000 0.182 159 N C 1.698 177.135 175.510 -0.121 0.000 1.023 159 N CA 1.474 54.519 53.050 -0.008 0.000 0.856 159 N CB -0.246 38.241 38.487 -0.000 0.000 0.997 159 N HN 0.260 nan 8.380 nan 0.000 0.429 160 T N 0.091 114.422 114.554 -0.370 0.000 2.759 160 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 160 T C 1.957 176.513 174.700 -0.239 0.000 1.042 160 T CA 1.353 63.206 62.100 -0.412 0.000 1.140 160 T CB -0.735 67.525 68.868 -1.012 0.000 0.864 160 T HN 0.412 nan 8.240 nan 0.000 0.455 161 G N 0.016 108.561 108.800 -0.424 0.000 2.484 161 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 161 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 161 G C 1.206 176.087 174.900 -0.032 0.000 1.219 161 G CA 0.486 45.286 45.100 -0.501 0.000 0.791 161 G HN 0.543 nan 8.290 nan 0.000 0.550 162 Y N 1.279 121.588 120.300 0.015 0.000 2.509 162 Y HA -0.052 4.498 4.550 0.000 0.000 0.293 162 Y C 3.195 179.105 175.900 0.016 0.000 1.133 162 Y CA 0.907 59.039 58.100 0.053 0.000 1.283 162 Y CB -0.041 38.424 38.460 0.008 0.000 1.001 162 Y HN 0.138 nan 8.280 nan 0.000 0.555 163 T N -0.879 113.718 114.554 0.071 0.000 2.869 163 T HA -0.253 4.097 4.350 -0.000 0.000 0.270 163 T C 0.398 174.857 174.700 -0.401 0.000 1.082 163 T CA 1.551 63.519 62.100 -0.221 0.000 1.123 163 T CB -0.390 68.212 68.868 -0.445 0.000 0.856 163 T HN 0.412 nan 8.240 nan 0.000 0.499 164 Y N 0.397 120.841 120.300 0.240 0.000 2.660 164 Y HA 0.478 5.028 4.550 0.000 0.000 0.254 164 Y C 1.483 177.573 175.900 0.317 0.000 1.176 164 Y CA -0.243 58.028 58.100 0.284 0.000 1.195 164 Y CB 0.289 39.035 38.460 0.478 0.000 1.190 164 Y HN 0.345 nan 8.280 nan 0.000 0.535 165 G N 1.168 110.175 108.800 0.346 0.000 2.508 165 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 165 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 165 G C -0.705 174.427 174.900 0.386 0.000 1.287 165 G CA -0.598 44.700 45.100 0.330 0.000 0.916 165 G HN 0.312 nan 8.290 nan 0.000 0.574 166 N N 0.711 119.613 118.700 0.336 0.000 2.416 166 N HA 0.341 5.081 4.740 -0.000 0.000 0.265 166 N C 0.863 176.550 175.510 0.294 0.000 1.195 166 N CA 0.032 53.229 53.050 0.245 0.000 0.943 166 N CB 0.047 38.702 38.487 0.279 0.000 1.115 166 N HN 0.525 nan 8.380 nan 0.000 0.481 167 F N 3.294 123.192 119.950 -0.086 0.000 2.604 167 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 167 F C 1.655 177.338 175.800 -0.196 0.000 1.131 167 F CA 0.689 58.629 58.000 -0.100 0.000 1.457 167 F CB -0.001 38.830 39.000 -0.282 0.000 1.095 167 F HN 0.755 nan 8.300 nan 0.000 0.574 168 H N -1.984 117.061 119.070 -0.041 0.000 2.472 168 H HA -0.276 4.279 4.556 -0.000 0.000 0.296 168 H C 1.110 176.269 175.328 -0.281 0.000 1.120 168 H CA 1.644 57.598 56.048 -0.157 0.000 1.250 168 H CB -0.175 29.463 29.762 -0.208 0.000 1.366 168 H HN 0.355 nan 8.280 nan 0.000 0.524 169 Y N 0.065 120.363 120.300 -0.004 0.000 2.466 169 Y HA 0.000 4.550 4.550 -0.000 0.000 0.272 169 Y C 1.033 176.884 175.900 -0.081 0.000 1.169 169 Y CA -0.412 57.761 58.100 0.121 0.000 1.285 169 Y CB 0.184 38.840 38.460 0.327 0.000 1.078 169 Y HN 0.119 nan 8.280 nan 0.000 0.523 170 N N 3.015 121.247 118.700 -0.781 0.000 2.429 170 N HA -0.034 4.706 4.740 -0.000 0.000 0.271 170 N C -1.754 173.202 175.510 -0.924 0.000 1.272 170 N CA -1.277 50.701 53.050 -1.787 0.000 0.921 170 N CB 1.023 38.111 38.487 -2.333 0.000 1.128 170 N HN 0.090 nan 8.380 nan 0.000 0.481 171 P HA -0.096 nan 4.420 nan 0.000 0.219 171 P C 0.754 177.841 177.300 -0.354 0.000 1.150 171 P CA 0.948 63.780 63.100 -0.447 0.000 0.814 171 P CB 0.173 31.402 31.700 -0.784 0.000 0.787 172 A N -0.333 122.223 122.820 -0.439 0.000 2.014 172 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 172 A C 2.397 179.931 177.584 -0.084 0.000 1.163 172 A CA 1.150 53.087 52.037 -0.165 0.000 0.652 172 A CB -1.816 17.103 19.000 -0.134 0.000 0.808 172 A HN 0.230 nan 8.150 nan 0.000 0.449 173 H N -0.157 118.719 119.070 -0.323 0.000 2.395 173 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 173 H C 1.900 177.112 175.328 -0.193 0.000 1.070 173 H CA 1.749 57.668 56.048 -0.215 0.000 1.356 173 H CB -0.150 29.415 29.762 -0.328 0.000 1.401 173 H HN 0.458 nan 8.280 nan 0.000 0.524 174 M N -0.004 119.527 119.600 -0.115 0.000 2.108 174 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 174 M C 2.564 178.705 176.300 -0.265 0.000 1.066 174 M CA 1.462 56.656 55.300 -0.178 0.000 1.107 174 M CB -0.313 32.211 32.600 -0.128 0.000 1.356 174 M HN 0.212 nan 8.290 nan 0.000 0.406 175 I N 0.379 120.785 120.570 -0.274 0.000 2.163 175 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 175 I C 2.763 178.653 176.117 -0.377 0.000 1.081 175 I CA 1.237 62.274 61.300 -0.439 0.000 1.353 175 I CB -0.514 37.114 38.000 -0.621 0.000 1.054 175 I HN 0.247 nan 8.210 nan 0.000 0.407 176 A N 0.756 123.508 122.820 -0.114 0.000 1.986 176 A HA -0.207 4.112 4.320 -0.000 0.000 0.220 176 A C 2.282 179.918 177.584 0.085 0.000 1.171 176 A CA 1.618 53.742 52.037 0.145 0.000 0.640 176 A CB -0.899 18.236 19.000 0.226 0.000 0.811 176 A HN 0.449 nan 8.150 nan 0.000 0.451 177 I N -0.626 119.817 120.570 -0.211 0.000 2.439 177 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 177 I C 2.567 178.381 176.117 -0.504 0.000 1.139 177 I CA 1.173 62.217 61.300 -0.427 0.000 1.438 177 I CB -0.263 37.333 38.000 -0.673 0.000 1.085 177 I HN 0.238 nan 8.210 nan 0.000 0.427 178 S N 0.757 116.212 115.700 -0.408 0.000 2.356 178 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 178 S C 1.878 176.337 174.600 -0.235 0.000 1.032 178 S CA 1.465 59.450 58.200 -0.359 0.000 1.005 178 S CB -0.419 62.484 63.200 -0.495 0.000 0.867 178 S HN 0.323 nan 8.310 nan 0.000 0.449 179 F N 0.299 120.168 119.950 -0.135 0.000 2.171 179 F HA -0.098 4.429 4.527 0.000 0.000 0.300 179 F C 1.946 177.651 175.800 -0.158 0.000 1.090 179 F CA 0.824 58.742 58.000 -0.137 0.000 1.293 179 F CB -0.357 38.547 39.000 -0.159 0.000 1.013 179 F HN 0.145 nan 8.300 nan 0.000 0.486 180 F N -0.770 119.236 119.950 0.094 0.000 2.113 180 F HA -0.202 4.325 4.527 0.000 0.000 0.297 180 F C 2.146 178.074 175.800 0.213 0.000 1.103 180 F CA 1.231 59.283 58.000 0.087 0.000 1.248 180 F CB -0.873 38.113 39.000 -0.024 0.000 0.999 180 F HN -0.132 nan 8.300 nan 0.000 0.475 181 F N 0.146 120.205 119.950 0.182 0.000 2.216 181 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 181 F C 2.556 178.394 175.800 0.063 0.000 1.085 181 F CA 1.348 59.403 58.000 0.091 0.000 1.326 181 F CB -1.895 37.122 39.000 0.028 0.000 1.027 181 F HN -0.078 nan 8.300 nan 0.000 0.497 182 T N -0.516 114.185 114.554 0.244 0.000 2.770 182 T HA -0.158 4.192 4.350 -0.000 0.000 0.263 182 T C 2.027 176.803 174.700 0.127 0.000 1.039 182 T CA 1.147 63.337 62.100 0.149 0.000 1.142 182 T CB -0.414 68.522 68.868 0.114 0.000 0.868 182 T HN 0.254 nan 8.240 nan 0.000 0.435 183 N N 1.391 120.166 118.700 0.125 0.000 2.272 183 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 183 N C 1.863 177.427 175.510 0.090 0.000 1.014 183 N CA 1.318 54.412 53.050 0.073 0.000 0.870 183 N CB -0.094 38.401 38.487 0.014 0.000 0.975 183 N HN 0.399 nan 8.380 nan 0.000 0.433 184 A N 1.139 124.040 122.820 0.136 0.000 1.975 184 A HA 0.067 4.387 4.320 -0.000 0.000 0.215 184 A C 2.322 179.962 177.584 0.094 0.000 1.170 184 A CA 0.063 52.175 52.037 0.124 0.000 0.656 184 A CB -0.434 18.660 19.000 0.157 0.000 0.821 184 A HN 0.338 nan 8.150 nan 0.000 0.449 185 L N -0.433 120.846 121.223 0.093 0.000 1.994 185 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 185 L C 2.910 179.826 176.870 0.076 0.000 1.071 185 L CA 1.520 56.406 54.840 0.077 0.000 0.745 185 L CB -0.405 41.698 42.059 0.074 0.000 0.892 185 L HN 0.420 nan 8.230 nan 0.000 0.431 186 A N -0.364 122.493 122.820 0.063 0.000 1.902 186 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 186 A C 2.124 179.744 177.584 0.059 0.000 1.181 186 A CA 1.893 53.953 52.037 0.039 0.000 0.623 186 A CB -0.818 18.186 19.000 0.008 0.000 0.818 186 A HN 0.458 nan 8.150 nan 0.000 0.443 187 L N -0.566 120.695 121.223 0.063 0.000 2.141 187 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 187 L C 2.651 179.582 176.870 0.101 0.000 1.094 187 L CA 1.785 56.674 54.840 0.082 0.000 0.763 187 L CB -0.489 41.612 42.059 0.071 0.000 0.908 187 L HN 0.354 nan 8.230 nan 0.000 0.437 188 A N -0.388 122.485 122.820 0.089 0.000 1.858 188 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 188 A C 2.213 179.857 177.584 0.101 0.000 1.190 188 A CA 1.984 54.071 52.037 0.083 0.000 0.617 188 A CB -0.866 18.178 19.000 0.074 0.000 0.827 188 A HN 0.451 nan 8.150 nan 0.000 0.443 189 L N -1.626 119.677 121.223 0.132 0.000 1.994 189 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 189 L C 2.708 179.684 176.870 0.176 0.000 1.071 189 L CA 1.978 56.937 54.840 0.198 0.000 0.745 189 L CB -0.819 41.379 42.059 0.232 0.000 0.892 189 L HN 0.661 nan 8.230 nan 0.000 0.431 190 H N -0.007 119.091 119.070 0.046 0.000 2.352 190 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 190 H C 2.043 177.391 175.328 0.034 0.000 1.097 190 H CA 1.782 57.835 56.048 0.008 0.000 1.311 190 H CB -0.289 29.424 29.762 -0.083 0.000 1.377 190 H HN 0.254 nan 8.280 nan 0.000 0.504 191 G N -0.433 108.361 108.800 -0.010 0.000 2.408 191 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 191 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 191 G C 1.894 176.754 174.900 -0.067 0.000 1.150 191 G CA 0.691 45.758 45.100 -0.055 0.000 0.776 191 G HN 0.610 nan 8.290 nan 0.000 0.542 192 A N 0.247 123.055 122.820 -0.020 0.000 1.898 192 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 192 A C 2.310 179.850 177.584 -0.074 0.000 1.181 192 A CA 1.491 53.508 52.037 -0.033 0.000 0.620 192 A CB -0.396 18.607 19.000 0.005 0.000 0.819 192 A HN 0.352 nan 8.150 nan 0.000 0.442 193 L N -0.048 121.152 121.223 -0.038 0.000 1.948 193 L HA -0.116 4.223 4.340 -0.000 0.000 0.212 193 L C 2.478 179.297 176.870 -0.084 0.000 1.074 193 L CA 2.088 56.909 54.840 -0.032 0.000 0.753 193 L CB -0.719 41.425 42.059 0.143 0.000 0.888 193 L HN 0.176 nan 8.230 nan 0.000 0.432 194 V N -0.132 119.704 119.914 -0.131 0.000 2.363 194 V HA -0.365 3.755 4.120 -0.000 0.000 0.254 194 V C 2.530 178.574 176.094 -0.082 0.000 1.074 194 V CA 2.269 64.503 62.300 -0.110 0.000 1.069 194 V CB -0.725 30.986 31.823 -0.185 0.000 0.659 194 V HN 0.448 nan 8.190 nan 0.000 0.455 195 L N 0.380 121.547 121.223 -0.092 0.000 2.179 195 L HA -0.073 4.266 4.340 -0.000 0.000 0.208 195 L C 2.645 179.461 176.870 -0.089 0.000 1.096 195 L CA 1.447 56.242 54.840 -0.074 0.000 0.779 195 L CB -0.513 41.508 42.059 -0.062 0.000 0.922 195 L HN 0.557 nan 8.230 nan 0.000 0.443 196 S N -0.122 115.505 115.700 -0.122 0.000 2.423 196 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 196 S C 2.041 176.552 174.600 -0.148 0.000 1.014 196 S CA 0.715 58.819 58.200 -0.160 0.000 0.965 196 S CB -0.184 62.862 63.200 -0.256 0.000 0.785 196 S HN 0.330 nan 8.310 nan 0.000 0.495 197 A N 1.959 124.709 122.820 -0.117 0.000 1.874 197 A HA 0.543 4.863 4.320 -0.000 0.000 0.214 197 A C 2.471 180.007 177.584 -0.081 0.000 1.189 197 A CA 1.188 53.168 52.037 -0.095 0.000 0.615 197 A CB -1.331 17.647 19.000 -0.037 0.000 0.830 197 A HN 0.801 nan 8.150 nan 0.000 0.443 198 A N -0.624 122.160 122.820 -0.060 0.000 2.066 198 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 198 A C 0.814 178.366 177.584 -0.054 0.000 1.157 198 A CA 0.775 52.785 52.037 -0.046 0.000 0.670 198 A CB -0.175 18.805 19.000 -0.032 0.000 0.804 198 A HN 0.479 nan 8.150 nan 0.000 0.453 199 N N 0.626 119.286 118.700 -0.066 0.000 2.790 199 N HA 0.248 4.988 4.740 -0.000 0.000 0.256 199 N C -2.942 172.521 175.510 -0.080 0.000 1.409 199 N CA -0.798 52.214 53.050 -0.063 0.000 0.799 199 N CB 1.691 40.146 38.487 -0.054 0.000 1.170 199 N HN 0.324 nan 8.380 nan 0.000 0.507 200 P HA 0.178 nan 4.420 nan 0.000 0.318 200 P C -0.129 177.125 177.300 -0.077 0.000 1.309 200 P CA -0.228 62.812 63.100 -0.099 0.000 0.736 200 P CB 1.222 32.854 31.700 -0.113 0.000 1.440 201 E N -0.273 119.883 120.200 -0.073 0.000 2.390 201 E HA 0.018 4.368 4.350 -0.000 0.000 0.261 201 E C 1.036 177.608 176.600 -0.045 0.000 1.076 201 E CA -0.344 56.023 56.400 -0.055 0.000 0.905 201 E CB 0.334 30.004 29.700 -0.049 0.000 0.984 201 E HN 0.416 nan 8.360 nan 0.000 0.427 202 K N 0.720 121.098 120.400 -0.036 0.000 2.363 202 K HA -0.329 3.991 4.320 -0.000 0.000 0.156 202 K C 0.936 177.519 176.600 -0.028 0.000 0.818 202 K CA 2.014 58.283 56.287 -0.029 0.000 0.554 202 K CB -1.283 31.203 32.500 -0.024 0.000 0.683 202 K HN 0.642 nan 8.250 nan 0.000 0.838 203 G N 0.849 109.633 108.800 -0.026 0.000 3.899 203 G HA2 0.266 4.226 3.960 -0.000 0.000 0.293 203 G HA3 0.266 4.226 3.960 -0.000 0.000 0.293 203 G C -0.701 174.182 174.900 -0.027 0.000 1.054 203 G CA -0.464 44.621 45.100 -0.024 0.000 0.846 203 G HN 0.217 nan 8.290 nan 0.000 0.525 204 K N 1.214 121.593 120.400 -0.036 0.000 2.276 204 K HA 0.281 4.601 4.320 -0.000 0.000 0.259 204 K C 0.636 177.207 176.600 -0.048 0.000 1.001 204 K CA 0.119 56.380 56.287 -0.044 0.000 0.927 204 K CB 0.655 33.119 32.500 -0.059 0.000 0.969 204 K HN 0.331 nan 8.250 nan 0.000 0.490 205 E N 1.344 121.514 120.200 -0.051 0.000 2.373 205 E HA 0.045 4.395 4.350 -0.000 0.000 0.263 205 E C -0.091 176.462 176.600 -0.077 0.000 1.073 205 E CA -0.421 55.950 56.400 -0.049 0.000 0.894 205 E CB 0.649 30.330 29.700 -0.032 0.000 1.008 205 E HN 0.419 nan 8.360 nan 0.000 0.420 206 M N 2.619 122.182 119.600 -0.062 0.000 2.336 206 M HA -0.068 4.412 4.480 -0.000 0.000 0.371 206 M C 0.209 176.447 176.300 -0.102 0.000 1.542 206 M CA 0.499 55.757 55.300 -0.071 0.000 0.959 206 M CB 0.151 32.728 32.600 -0.038 0.000 2.033 206 M HN 0.383 nan 8.290 nan 0.000 0.472 207 R N 2.018 122.412 120.500 -0.176 0.000 2.893 207 R HA 0.235 4.575 4.340 -0.000 0.000 0.279 207 R C 0.098 176.372 176.300 -0.043 0.000 1.076 207 R CA 0.513 56.429 56.100 -0.307 0.000 1.203 207 R CB 0.509 30.570 30.300 -0.398 0.000 1.137 207 R HN 0.772 nan 8.270 nan 0.000 0.541 208 T N -2.589 112.078 114.554 0.188 0.000 2.926 208 T HA 0.145 4.495 4.350 -0.000 0.000 0.289 208 T C 0.614 175.467 174.700 0.255 0.000 1.054 208 T CA -0.648 61.605 62.100 0.256 0.000 1.015 208 T CB 0.596 69.631 68.868 0.278 0.000 1.167 208 T HN 0.580 nan 8.240 nan 0.000 0.526 209 Y N 1.082 121.448 120.300 0.109 0.000 2.298 209 Y HA -0.161 4.389 4.550 0.000 0.000 0.287 209 Y C 1.417 177.368 175.900 0.086 0.000 1.164 209 Y CA 2.044 60.197 58.100 0.088 0.000 1.229 209 Y CB -0.812 37.683 38.460 0.058 0.000 0.977 209 Y HN 0.745 nan 8.280 nan 0.000 0.538 210 D N -1.453 118.874 120.400 -0.121 0.000 2.183 210 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 210 D C 1.603 177.757 176.300 -0.242 0.000 0.969 210 D CA 1.706 55.550 54.000 -0.260 0.000 0.842 210 D CB -0.260 40.436 40.800 -0.173 0.000 0.957 210 D HN 0.538 nan 8.370 nan 0.000 0.484 211 H N 0.545 119.563 119.070 -0.086 0.000 2.389 211 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 211 H C 1.778 177.098 175.328 -0.015 0.000 1.081 211 H CA 1.119 57.143 56.048 -0.039 0.000 1.345 211 H CB 0.076 29.824 29.762 -0.023 0.000 1.393 211 H HN 0.223 nan 8.280 nan 0.000 0.520 212 E N 0.355 120.598 120.200 0.072 0.000 2.031 212 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 212 E C 1.641 178.281 176.600 0.066 0.000 0.994 212 E CA 1.145 57.600 56.400 0.091 0.000 0.800 212 E CB -0.007 29.731 29.700 0.063 0.000 0.752 212 E HN 0.409 nan 8.360 nan 0.000 0.447 213 D N 0.147 120.425 120.400 -0.205 0.000 2.123 213 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 213 D C 1.955 178.199 176.300 -0.094 0.000 0.992 213 D CA 1.365 55.227 54.000 -0.230 0.000 0.833 213 D CB -0.092 40.415 40.800 -0.488 0.000 0.954 213 D HN 0.088 nan 8.370 nan 0.000 0.455 214 T N 0.091 114.595 114.554 -0.084 0.000 2.701 214 T HA -0.144 4.206 4.350 -0.000 0.000 0.263 214 T C 1.713 176.387 174.700 -0.043 0.000 1.040 214 T CA 0.825 62.891 62.100 -0.057 0.000 1.147 214 T CB -0.631 68.200 68.868 -0.061 0.000 0.865 214 T HN 0.147 nan 8.240 nan 0.000 0.426 215 F N 1.217 121.108 119.950 -0.098 0.000 2.115 215 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 215 F C 1.749 177.375 175.800 -0.289 0.000 1.092 215 F CA 1.143 59.036 58.000 -0.179 0.000 1.245 215 F CB -0.669 38.203 39.000 -0.213 0.000 0.995 215 F HN 0.128 nan 8.300 nan 0.000 0.481 216 F N 0.177 119.942 119.950 -0.310 0.000 2.187 216 F HA -0.027 4.500 4.527 -0.000 0.000 0.295 216 F C 2.565 178.208 175.800 -0.261 0.000 1.091 216 F CA 1.267 59.062 58.000 -0.342 0.000 1.308 216 F CB -0.426 38.486 39.000 -0.148 0.000 1.030 216 F HN -0.244 nan 8.300 nan 0.000 0.487 217 R N 0.202 120.680 120.500 -0.038 0.000 2.083 217 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 217 R C 1.741 177.984 176.300 -0.095 0.000 1.137 217 R CA 1.876 57.954 56.100 -0.037 0.000 0.951 217 R CB -0.727 29.553 30.300 -0.033 0.000 0.851 217 R HN 0.188 nan 8.270 nan 0.000 0.434 218 D N 0.498 120.798 120.400 -0.166 0.000 2.149 218 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 218 D C 1.706 177.873 176.300 -0.222 0.000 1.001 218 D CA 1.142 55.032 54.000 -0.183 0.000 0.849 218 D CB -0.062 40.610 40.800 -0.212 0.000 0.939 218 D HN 0.053 nan 8.370 nan 0.000 0.449 219 L N -0.372 120.631 121.223 -0.366 0.000 2.121 219 L HA -0.005 4.335 4.340 -0.000 0.000 0.200 219 L C 2.011 178.799 176.870 -0.136 0.000 1.077 219 L CA 1.069 55.706 54.840 -0.337 0.000 0.766 219 L CB -0.158 41.514 42.059 -0.645 0.000 0.931 219 L HN 0.084 nan 8.230 nan 0.000 0.452 220 V N -3.598 116.290 119.914 -0.045 0.000 3.643 220 V HA 0.529 4.649 4.120 -0.000 0.000 0.280 220 V C 1.348 177.489 176.094 0.080 0.000 1.351 220 V CA 0.452 62.790 62.300 0.063 0.000 1.073 220 V CB -0.135 31.795 31.823 0.178 0.000 0.863 220 V HN 0.626 nan 8.190 nan 0.000 0.436 221 G N -0.438 108.397 108.800 0.059 0.000 2.176 221 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 221 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 221 G C -0.250 174.752 174.900 0.169 0.000 0.979 221 G CA 0.602 45.748 45.100 0.076 0.000 0.641 221 G HN 1.168 nan 8.290 nan 0.000 0.530 222 Y N 0.339 120.659 120.300 0.033 0.000 2.644 222 Y HA 0.741 5.291 4.550 -0.000 0.000 0.338 222 Y C -0.591 175.342 175.900 0.054 0.000 1.119 222 Y CA -0.899 57.219 58.100 0.029 0.000 1.060 222 Y CB 1.982 40.449 38.460 0.012 0.000 1.294 222 Y HN 0.640 nan 8.280 nan 0.000 0.472 223 S N 3.701 118.823 115.700 -0.962 0.000 2.543 223 S HA 0.455 4.925 4.470 -0.000 0.000 0.271 223 S C -0.626 173.339 174.600 -1.059 0.000 1.148 223 S CA -0.576 57.182 58.200 -0.737 0.000 0.914 223 S CB 1.165 64.206 63.200 -0.265 0.000 1.096 223 S HN 0.851 nan 8.310 nan 0.000 0.471 224 I N 3.290 123.491 120.570 -0.615 0.000 3.708 224 I HA 0.435 4.605 4.170 -0.000 0.000 0.302 224 I C 0.809 176.873 176.117 -0.089 0.000 1.255 224 I CA 1.031 62.133 61.300 -0.331 0.000 1.362 224 I CB 0.165 38.087 38.000 -0.130 0.000 1.100 224 I HN 1.069 nan 8.210 nan 0.000 0.434 225 G N 0.470 109.260 108.800 -0.017 0.000 2.730 225 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.686 225 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.686 225 G C 0.519 175.519 174.900 0.166 0.000 1.343 225 G CA -0.067 45.135 45.100 0.170 0.000 0.826 225 G HN 0.330 nan 8.290 nan 0.000 0.582 226 T N -1.055 113.626 114.554 0.211 0.000 2.652 226 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 226 T C 2.499 177.317 174.700 0.197 0.000 1.039 226 T CA 2.281 64.499 62.100 0.197 0.000 1.153 226 T CB -0.211 68.687 68.868 0.050 0.000 0.863 226 T HN 1.280 nan 8.240 nan 0.000 0.428 227 L N 1.957 123.221 121.223 0.070 0.000 2.275 227 L HA 0.268 4.608 4.340 -0.000 0.000 0.215 227 L C 2.554 179.457 176.870 0.054 0.000 1.119 227 L CA 1.563 56.430 54.840 0.046 0.000 0.790 227 L CB -1.078 40.976 42.059 -0.009 0.000 0.919 227 L HN 0.479 nan 8.230 nan 0.000 0.443 228 G N -0.735 108.092 108.800 0.045 0.000 2.404 228 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.213 228 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.213 228 G C 1.529 176.413 174.900 -0.026 0.000 1.189 228 G CA 0.680 45.790 45.100 0.017 0.000 0.796 228 G HN 0.344 nan 8.290 nan 0.000 0.532 229 I N 0.667 121.194 120.570 -0.072 0.000 2.361 229 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 229 I C 2.293 178.204 176.117 -0.345 0.000 1.133 229 I CA 1.112 62.290 61.300 -0.204 0.000 1.413 229 I CB -0.340 37.524 38.000 -0.226 0.000 1.073 229 I HN 0.266 nan 8.210 nan 0.000 0.424 230 H N -0.552 118.416 119.070 -0.170 0.000 2.502 230 H HA 0.130 4.686 4.556 0.000 0.000 0.283 230 H C 2.125 177.380 175.328 -0.123 0.000 1.015 230 H CA 0.840 56.776 56.048 -0.187 0.000 1.298 230 H CB 0.029 29.692 29.762 -0.165 0.000 1.411 230 H HN 0.240 nan 8.280 nan 0.000 0.556 231 R N -0.306 120.192 120.500 -0.002 0.000 2.127 231 R HA -0.022 4.318 4.340 -0.000 0.000 0.217 231 R C 1.671 177.947 176.300 -0.041 0.000 1.074 231 R CA 0.503 56.593 56.100 -0.016 0.000 0.991 231 R CB -0.094 30.202 30.300 -0.007 0.000 0.895 231 R HN 0.193 nan 8.270 nan 0.000 0.450 232 L N 0.521 121.710 121.223 -0.058 0.000 2.072 232 L HA 0.044 4.384 4.340 -0.000 0.000 0.205 232 L C 2.112 178.939 176.870 -0.072 0.000 1.079 232 L CA 1.914 56.721 54.840 -0.055 0.000 0.752 232 L CB -0.925 41.102 42.059 -0.054 0.000 0.906 232 L HN 0.133 nan 8.230 nan 0.000 0.436 233 G N -0.405 108.332 108.800 -0.105 0.000 2.433 233 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 233 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 233 G C 1.558 176.409 174.900 -0.082 0.000 1.186 233 G CA 0.891 45.932 45.100 -0.098 0.000 0.779 233 G HN 0.411 nan 8.290 nan 0.000 0.543 234 L N -0.105 121.077 121.223 -0.069 0.000 2.187 234 L HA 0.107 4.447 4.340 -0.000 0.000 0.213 234 L C 2.364 179.166 176.870 -0.113 0.000 1.100 234 L CA 1.507 56.310 54.840 -0.062 0.000 0.765 234 L CB -0.240 41.807 42.059 -0.020 0.000 0.904 234 L HN 0.228 nan 8.230 nan 0.000 0.437 235 L N -2.001 119.152 121.223 -0.116 0.000 2.221 235 L HA 0.047 4.387 4.340 -0.000 0.000 0.202 235 L C 2.205 178.933 176.870 -0.236 0.000 1.074 235 L CA 0.849 55.593 54.840 -0.160 0.000 0.795 235 L CB -0.158 41.834 42.059 -0.110 0.000 0.960 235 L HN 0.184 nan 8.230 nan 0.000 0.458 236 L N -1.093 120.028 121.223 -0.170 0.000 1.989 236 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 236 L C 2.566 179.288 176.870 -0.247 0.000 1.071 236 L CA 1.539 56.277 54.840 -0.169 0.000 0.749 236 L CB -0.979 41.078 42.059 -0.002 0.000 0.890 236 L HN 0.213 nan 8.230 nan 0.000 0.431 237 S N 0.131 115.718 115.700 -0.188 0.000 2.392 237 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 237 S C 1.919 176.378 174.600 -0.235 0.000 1.041 237 S CA 1.430 59.505 58.200 -0.207 0.000 1.100 237 S CB -0.471 62.658 63.200 -0.118 0.000 1.029 237 S HN 0.275 nan 8.310 nan 0.000 0.424 238 L N 1.085 122.163 121.223 -0.242 0.000 2.187 238 L HA -0.098 4.241 4.340 -0.000 0.000 0.213 238 L C 2.353 179.113 176.870 -0.182 0.000 1.100 238 L CA 1.124 55.778 54.840 -0.309 0.000 0.765 238 L CB -0.812 40.897 42.059 -0.584 0.000 0.904 238 L HN 0.317 nan 8.230 nan 0.000 0.437 239 S N -0.454 115.077 115.700 -0.281 0.000 2.406 239 S HA 0.018 4.488 4.470 -0.000 0.000 0.224 239 S C 2.171 176.738 174.600 -0.056 0.000 1.030 239 S CA 0.830 58.857 58.200 -0.289 0.000 0.958 239 S CB 0.137 62.777 63.200 -0.933 0.000 0.811 239 S HN 0.479 nan 8.310 nan 0.000 0.489 240 A N 1.082 123.778 122.820 -0.206 0.000 1.917 240 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 240 A C 2.194 179.801 177.584 0.039 0.000 1.182 240 A CA 1.643 53.577 52.037 -0.172 0.000 0.633 240 A CB -0.852 17.523 19.000 -1.043 0.000 0.819 240 A HN 0.358 nan 8.150 nan 0.000 0.448 241 V N -1.459 118.477 119.914 0.037 0.000 2.871 241 V HA -0.120 4.000 4.120 -0.000 0.000 0.256 241 V C 2.100 178.314 176.094 0.200 0.000 1.082 241 V CA 1.514 63.932 62.300 0.197 0.000 1.105 241 V CB -0.764 31.178 31.823 0.199 0.000 0.713 241 V HN 0.635 nan 8.190 nan 0.000 0.473 242 F N 0.242 120.249 119.950 0.096 0.000 2.206 242 F HA -0.072 4.455 4.527 0.000 0.000 0.298 242 F C 1.850 177.554 175.800 -0.160 0.000 1.090 242 F CA 1.534 59.515 58.000 -0.033 0.000 1.323 242 F CB -0.234 38.703 39.000 -0.105 0.000 1.028 242 F HN 0.177 nan 8.300 nan 0.000 0.492 243 F N -0.226 119.722 119.950 -0.004 0.000 2.512 243 F HA -0.030 4.497 4.527 -0.000 0.000 0.296 243 F C 2.518 178.291 175.800 -0.045 0.000 1.110 243 F CA 0.972 58.942 58.000 -0.050 0.000 1.446 243 F CB -0.823 38.272 39.000 0.157 0.000 1.092 243 F HN -0.126 nan 8.300 nan 0.000 0.554 244 S N 0.195 115.997 115.700 0.171 0.000 2.338 244 S HA -0.182 4.288 4.470 -0.000 0.000 0.218 244 S C 2.458 177.091 174.600 0.056 0.000 1.032 244 S CA 1.182 59.474 58.200 0.155 0.000 0.999 244 S CB -0.809 62.532 63.200 0.234 0.000 0.905 244 S HN 0.345 nan 8.310 nan 0.000 0.439 245 A N 1.479 124.288 122.820 -0.019 0.000 1.986 245 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 245 A C 2.087 179.596 177.584 -0.125 0.000 1.171 245 A CA 1.209 53.211 52.037 -0.059 0.000 0.640 245 A CB -0.700 18.237 19.000 -0.106 0.000 0.811 245 A HN 0.442 nan 8.150 nan 0.000 0.451 246 L N 0.175 121.232 121.223 -0.276 0.000 2.023 246 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 246 L C 2.924 179.726 176.870 -0.114 0.000 1.073 246 L CA 2.371 57.039 54.840 -0.286 0.000 0.745 246 L CB -0.936 40.824 42.059 -0.498 0.000 0.900 246 L HN 0.762 nan 8.230 nan 0.000 0.435 247 C N -0.456 118.809 119.300 -0.060 0.000 2.410 247 C HA -0.152 4.308 4.460 -0.000 0.000 0.281 247 C C 2.605 177.622 174.990 0.045 0.000 1.318 247 C CA 0.177 59.157 59.018 -0.062 0.000 1.776 247 C CB -0.715 27.017 27.740 -0.014 0.000 1.942 247 C HN 0.497 nan 8.230 nan 0.000 0.508 248 M N 0.046 119.708 119.600 0.103 0.000 2.394 248 M HA 0.192 4.672 4.480 -0.000 0.000 0.266 248 M C 2.005 178.385 176.300 0.134 0.000 1.098 248 M CA 0.801 56.200 55.300 0.165 0.000 1.149 248 M CB -1.078 31.634 32.600 0.187 0.000 1.369 248 M HN 0.436 nan 8.290 nan 0.000 0.450 249 I N 1.399 122.018 120.570 0.082 0.000 2.493 249 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 249 I C 2.086 178.251 176.117 0.081 0.000 1.160 249 I CA 1.040 62.388 61.300 0.079 0.000 1.445 249 I CB -0.237 37.782 38.000 0.032 0.000 1.086 249 I HN 0.294 nan 8.210 nan 0.000 0.433 250 I N -3.561 117.060 120.570 0.085 0.000 2.852 250 I HA 0.055 4.225 4.170 -0.000 0.000 0.264 250 I C 0.874 177.130 176.117 0.232 0.000 1.179 250 I CA 0.227 61.607 61.300 0.133 0.000 1.480 250 I CB -1.043 37.019 38.000 0.104 0.000 1.111 250 I HN -0.115 nan 8.210 nan 0.000 0.441 251 T N 2.522 117.230 114.554 0.256 0.000 2.853 251 T HA 0.390 4.740 4.350 -0.000 0.000 0.298 251 T C 1.040 175.790 174.700 0.082 0.000 0.978 251 T CA 1.063 63.295 62.100 0.219 0.000 1.152 251 T CB 0.843 69.846 68.868 0.224 0.000 0.914 251 T HN 0.767 nan 8.240 nan 0.000 0.539 252 G N 2.790 111.644 108.800 0.089 0.000 2.175 252 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 252 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 252 G C 0.840 175.809 174.900 0.115 0.000 0.982 252 G CA 1.102 46.290 45.100 0.145 0.000 0.641 252 G HN 0.938 nan 8.290 nan 0.000 0.527 253 T N -1.934 112.712 114.554 0.154 0.000 3.321 253 T HA 0.400 4.750 4.350 -0.000 0.000 0.251 253 T C 2.363 177.172 174.700 0.181 0.000 0.999 253 T CA 1.114 63.290 62.100 0.126 0.000 1.186 253 T CB -0.333 68.585 68.868 0.083 0.000 1.163 253 T HN 1.035 nan 8.240 nan 0.000 0.399 254 I N -3.367 117.309 120.570 0.176 0.000 3.854 254 I HA 0.482 4.652 4.170 -0.000 0.000 0.312 254 I C 0.441 176.660 176.117 0.169 0.000 1.273 254 I CA -0.665 60.735 61.300 0.167 0.000 1.298 254 I CB 0.625 38.708 38.000 0.139 0.000 1.071 254 I HN 0.275 nan 8.210 nan 0.000 0.428 255 W N 2.603 123.848 121.300 -0.091 0.000 2.781 255 W HA 0.350 5.010 4.660 -0.000 0.000 0.333 255 W C -1.342 175.044 176.519 -0.222 0.000 1.047 255 W CA -0.861 56.273 57.345 -0.352 0.000 1.236 255 W CB 2.101 31.232 29.460 -0.549 0.000 1.394 255 W HN 0.168 nan 8.180 nan 0.000 0.466 256 F N 1.006 120.620 119.950 -0.560 0.000 2.915 256 F HA 0.347 4.874 4.527 -0.000 0.000 0.347 256 F C 0.415 176.017 175.800 -0.331 0.000 1.104 256 F CA -0.527 57.363 58.000 -0.185 0.000 1.126 256 F CB -0.353 38.582 39.000 -0.109 0.000 1.145 256 F HN -0.103 nan 8.300 nan 0.000 0.541 257 D N 0.997 120.778 120.400 -1.032 0.000 2.403 257 D HA 0.135 4.775 4.640 -0.000 0.000 0.278 257 D C 0.093 176.268 176.300 -0.209 0.000 1.230 257 D CA -0.065 53.547 54.000 -0.647 0.000 1.062 257 D CB 0.350 40.573 40.800 -0.962 0.000 1.119 257 D HN 0.103 nan 8.370 nan 0.000 0.557 258 Q N -0.150 119.653 119.800 0.006 0.000 2.304 258 Q HA 0.026 4.366 4.340 -0.000 0.000 0.260 258 Q C 0.743 177.021 176.000 0.463 0.000 0.965 258 Q CA -0.063 55.877 55.803 0.228 0.000 0.898 258 Q CB 0.936 29.776 28.738 0.170 0.000 1.196 258 Q HN 0.539 nan 8.270 nan 0.000 0.402 259 W N 1.792 123.424 121.300 0.554 0.000 2.392 259 W HA -0.152 4.508 4.660 -0.000 0.000 0.279 259 W C 1.960 178.732 176.519 0.422 0.000 1.225 259 W CA 0.470 58.062 57.345 0.412 0.000 1.233 259 W CB 0.215 29.760 29.460 0.143 0.000 1.122 259 W HN 0.521 nan 8.180 nan 0.000 0.561 260 V N 0.461 120.631 119.914 0.426 0.000 2.626 260 V HA -0.239 3.881 4.120 -0.000 0.000 0.252 260 V C 1.458 177.745 176.094 0.322 0.000 1.067 260 V CA 2.240 64.569 62.300 0.049 0.000 1.081 260 V CB -0.332 31.245 31.823 -0.410 0.000 0.686 260 V HN 0.018 nan 8.190 nan 0.000 0.468 261 D N -1.405 119.229 120.400 0.389 0.000 2.289 261 D HA -0.120 4.520 4.640 -0.000 0.000 0.207 261 D C 1.543 178.113 176.300 0.450 0.000 0.966 261 D CA 0.851 55.066 54.000 0.359 0.000 0.868 261 D CB -0.215 40.764 40.800 0.297 0.000 0.943 261 D HN 0.773 nan 8.370 nan 0.000 0.514 262 W N 0.434 121.927 121.300 0.321 0.000 2.350 262 W HA -0.191 4.469 4.660 -0.000 0.000 0.289 262 W C 0.966 177.556 176.519 0.118 0.000 1.215 262 W CA 0.852 58.167 57.345 -0.049 0.000 1.236 262 W CB -0.429 28.616 29.460 -0.691 0.000 1.130 262 W HN -0.059 nan 8.180 nan 0.000 0.541 263 W N 0.716 122.195 121.300 0.299 0.000 3.204 263 W HA 0.059 4.719 4.660 -0.000 0.000 0.249 263 W C 2.030 178.501 176.519 -0.079 0.000 1.322 263 W CA 0.521 57.928 57.345 0.102 0.000 1.593 263 W CB -0.603 29.006 29.460 0.248 0.000 1.122 263 W HN 0.025 nan 8.180 nan 0.000 0.710 264 Q N -0.033 119.831 119.800 0.106 0.000 2.389 264 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 264 Q C 2.170 178.151 176.000 -0.032 0.000 0.944 264 Q CA 0.952 56.784 55.803 0.049 0.000 0.908 264 Q CB -0.499 28.291 28.738 0.086 0.000 1.002 264 Q HN 0.605 nan 8.270 nan 0.000 0.493 265 W N -0.017 121.161 121.300 -0.202 0.000 2.342 265 W HA -0.229 4.431 4.660 -0.000 0.000 0.297 265 W C 1.312 177.797 176.519 -0.057 0.000 1.213 265 W CA 0.424 57.639 57.345 -0.217 0.000 1.251 265 W CB -1.111 28.075 29.460 -0.456 0.000 1.136 265 W HN 0.310 nan 8.180 nan 0.000 0.526 266 W N 1.791 122.314 121.300 -1.295 0.000 2.407 266 W HA -0.131 4.529 4.660 -0.000 0.000 0.305 266 W C 2.287 178.580 176.519 -0.376 0.000 1.196 266 W CA 2.020 58.684 57.345 -1.136 0.000 1.311 266 W CB -0.755 28.096 29.460 -1.014 0.000 1.135 266 W HN -0.195 nan 8.180 nan 0.000 0.514 267 V N 2.131 121.959 119.914 -0.143 0.000 2.719 267 V HA -0.095 4.025 4.120 -0.000 0.000 0.252 267 V C 1.684 177.725 176.094 -0.090 0.000 1.065 267 V CA 1.432 63.642 62.300 -0.149 0.000 1.086 267 V CB -0.407 31.393 31.823 -0.040 0.000 0.700 267 V HN -0.069 nan 8.190 nan 0.000 0.467 268 K N 0.622 120.968 120.400 -0.090 0.000 2.500 268 K HA 0.304 4.624 4.320 -0.000 0.000 0.206 268 K C 0.166 176.675 176.600 -0.151 0.000 1.034 268 K CA -0.105 56.139 56.287 -0.071 0.000 1.179 268 K CB -0.064 32.415 32.500 -0.034 0.000 0.884 268 K HN 0.409 nan 8.250 nan 0.000 0.493 269 L N 3.295 124.333 121.223 -0.309 0.000 2.462 269 L HA 0.033 4.373 4.340 -0.000 0.000 0.272 269 L C -0.906 175.524 176.870 -0.733 0.000 1.166 269 L CA -1.129 53.295 54.840 -0.693 0.000 0.880 269 L CB 0.539 41.727 42.059 -1.451 0.000 1.142 269 L HN -0.087 nan 8.230 nan 0.000 0.473 270 P HA -0.174 nan 4.420 nan 0.000 0.220 270 P C 1.141 178.416 177.300 -0.040 0.000 1.148 270 P CA 1.402 64.430 63.100 -0.120 0.000 0.803 270 P CB -0.030 31.684 31.700 0.024 0.000 0.782 271 W N 0.092 121.181 121.300 -0.352 0.000 2.402 271 W HA -0.036 4.624 4.660 -0.000 0.000 0.286 271 W C 1.205 177.628 176.519 -0.159 0.000 1.221 271 W CA 0.544 57.697 57.345 -0.320 0.000 1.257 271 W CB -2.287 26.882 29.460 -0.486 0.000 1.120 271 W HN 0.234 nan 8.180 nan 0.000 0.551 272 W N -1.295 119.943 121.300 -0.104 0.000 2.518 272 W HA 0.727 5.387 4.660 -0.000 0.000 0.352 272 W C 1.472 177.885 176.519 -0.177 0.000 0.952 272 W CA -1.208 56.053 57.345 -0.140 0.000 1.624 272 W CB -1.304 28.033 29.460 -0.206 0.000 1.135 272 W HN -0.138 nan 8.180 nan 0.000 0.540 273 A N 1.372 124.265 122.820 0.123 0.000 2.178 273 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 273 A C 1.626 179.230 177.584 0.034 0.000 1.157 273 A CA 1.672 53.743 52.037 0.057 0.000 0.689 273 A CB -0.415 18.572 19.000 -0.021 0.000 0.787 273 A HN 0.413 nan 8.150 nan 0.000 0.465 274 N N -1.421 117.307 118.700 0.046 0.000 2.113 274 N HA 0.146 4.886 4.740 -0.000 0.000 0.223 274 N C -0.601 174.927 175.510 0.030 0.000 1.310 274 N CA -0.192 52.876 53.050 0.029 0.000 0.896 274 N CB 0.514 39.016 38.487 0.025 0.000 1.097 274 N HN 0.278 nan 8.380 nan 0.000 0.507 275 I N 3.194 123.792 120.570 0.047 0.000 2.683 275 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 275 I C -1.772 174.353 176.117 0.014 0.000 1.175 275 I CA -0.992 60.331 61.300 0.039 0.000 1.429 275 I CB -0.160 37.877 38.000 0.061 0.000 1.371 275 I HN -0.077 nan 8.210 nan 0.000 0.569 276 P HA 0.423 nan 4.420 nan 0.000 0.272 276 P C 0.169 177.465 177.300 -0.006 0.000 1.240 276 P CA 0.082 63.183 63.100 0.001 0.000 0.791 276 P CB 0.472 32.175 31.700 0.004 0.000 0.978 277 G N -0.793 108.000 108.800 -0.011 0.000 2.760 277 G HA2 0.380 4.340 3.960 -0.000 0.000 0.246 277 G HA3 0.380 4.340 3.960 -0.000 0.000 0.246 277 G C 0.064 174.946 174.900 -0.029 0.000 1.359 277 G CA -0.065 45.025 45.100 -0.017 0.000 0.861 277 G HN 1.144 nan 8.290 nan 0.000 0.541 278 G N -1.951 106.829 108.800 -0.033 0.000 2.568 278 G HA2 0.137 4.097 3.960 -0.000 0.000 0.222 278 G HA3 0.137 4.097 3.960 -0.000 0.000 0.222 278 G C 0.743 175.620 174.900 -0.038 0.000 1.321 278 G CA 0.465 45.537 45.100 -0.047 0.000 0.893 278 G HN 1.628 nan 8.290 nan 0.000 0.569 279 I N 0.657 121.201 120.570 -0.044 0.000 3.172 279 I HA 0.134 4.304 4.170 -0.000 0.000 0.278 279 I C 1.162 177.262 176.117 -0.029 0.000 1.174 279 I CA 0.738 62.019 61.300 -0.031 0.000 1.445 279 I CB -0.612 37.370 38.000 -0.030 0.000 1.175 279 I HN 0.399 nan 8.210 nan 0.000 0.447 280 N N 2.056 120.730 118.700 -0.042 0.000 2.839 280 N HA 0.438 5.178 4.740 -0.000 0.000 0.314 280 N C 0.294 175.782 175.510 -0.037 0.000 1.449 280 N CA 0.212 53.241 53.050 -0.036 0.000 1.050 280 N CB 1.373 39.834 38.487 -0.043 0.000 1.364 280 N HN 0.350 nan 8.380 nan 0.000 0.512 281 G N 0.000 108.783 108.800 -0.028 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925