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 1rzz_1_R 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 EKGKEMRTPD HENTFFRDLV 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 0.000 177.533 177.584 -0.084 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 L N 0.620 121.775 121.223 -0.113 0.000 2.334 2 L HA 0.646 4.988 4.340 0.003 0.000 0.270 2 L C 0.124 176.875 176.870 -0.199 0.000 1.018 2 L CA -0.473 54.267 54.840 -0.166 0.000 0.811 2 L CB 1.254 43.210 42.059 -0.171 0.000 1.271 2 L HN 0.299 nan 8.230 nan 0.000 0.443 3 L N 0.479 121.521 121.223 -0.303 0.000 2.436 3 L HA 0.191 4.533 4.340 0.003 0.000 0.265 3 L C 1.249 177.874 176.870 -0.408 0.000 1.168 3 L CA -0.232 54.338 54.840 -0.450 0.000 0.815 3 L CB 1.121 42.678 42.059 -0.838 0.000 1.109 3 L HN 0.864 nan 8.230 nan 0.000 0.462 4 S N 0.766 116.283 115.700 -0.306 0.000 2.626 4 S HA -0.150 4.322 4.470 0.003 0.000 0.245 4 S C 0.592 175.194 174.600 0.004 0.000 0.973 4 S CA 0.592 58.723 58.200 -0.116 0.000 0.959 4 S CB -0.625 62.561 63.200 -0.023 0.000 0.762 4 S HN 0.675 nan 8.310 nan 0.000 0.539 5 F N -1.178 118.789 119.950 0.028 0.000 2.936 5 F HA 0.560 5.089 4.527 0.003 0.000 0.334 5 F C 1.007 176.903 175.800 0.160 0.000 1.170 5 F CA -1.088 56.955 58.000 0.072 0.000 1.104 5 F CB -0.202 38.848 39.000 0.083 0.000 1.216 5 F HN 0.210 nan 8.300 nan 0.000 0.518 6 E N 1.336 121.538 120.200 0.004 0.000 2.190 6 E HA -0.052 4.300 4.350 0.003 0.000 0.191 6 E C 2.200 178.877 176.600 0.129 0.000 0.978 6 E CA 0.418 56.882 56.400 0.106 0.000 0.839 6 E CB 0.018 29.608 29.700 -0.184 0.000 0.787 6 E HN 0.454 nan 8.360 nan 0.000 0.473 7 R N 1.347 121.850 120.500 0.005 0.000 2.113 7 R HA -0.210 4.131 4.340 0.003 0.000 0.244 7 R C 2.373 178.645 176.300 -0.047 0.000 1.142 7 R CA 2.398 58.468 56.100 -0.050 0.000 0.953 7 R CB -0.254 30.012 30.300 -0.057 0.000 0.860 7 R HN 0.133 nan 8.270 nan 0.000 0.438 8 K N -1.185 119.169 120.400 -0.076 0.000 2.360 8 K HA -0.184 4.137 4.320 0.003 0.000 0.201 8 K C 1.104 177.549 176.600 -0.259 0.000 1.046 8 K CA 1.608 57.773 56.287 -0.203 0.000 0.940 8 K CB -0.194 32.114 32.500 -0.319 0.000 0.748 8 K HN 0.331 nan 8.250 nan 0.000 0.465 9 Y N 1.047 121.350 120.300 0.005 0.000 2.503 9 Y HA 0.175 4.727 4.550 0.002 0.000 0.278 9 Y C 0.825 176.740 175.900 0.026 0.000 1.111 9 Y CA -0.275 57.840 58.100 0.026 0.000 1.270 9 Y CB 0.361 38.849 38.460 0.047 0.000 1.063 9 Y HN -0.132 nan 8.280 nan 0.000 0.548 10 R N 2.086 122.615 120.500 0.048 0.000 4.559 10 R HA 0.099 4.441 4.340 0.003 0.000 0.177 10 R C -0.122 176.233 176.300 0.091 0.000 1.875 10 R CA -0.005 56.016 56.100 -0.133 0.000 1.509 10 R CB -1.448 28.540 30.300 -0.520 0.000 1.395 10 R HN 0.164 nan 8.270 nan 0.000 0.830 11 V N -1.535 118.514 119.914 0.225 0.000 3.093 11 V HA 0.694 4.815 4.120 0.003 0.000 0.320 11 V C -2.179 174.081 176.094 0.278 0.000 1.093 11 V CA -2.547 59.873 62.300 0.199 0.000 1.016 11 V CB 1.994 33.888 31.823 0.117 0.000 1.096 11 V HN 0.142 nan 8.190 nan 0.000 0.452 12 P HA 0.624 nan 4.420 nan 0.000 0.281 12 P C 0.055 177.437 177.300 0.136 0.000 1.249 12 P CA 0.665 63.879 63.100 0.191 0.000 0.810 12 P CB 1.301 33.092 31.700 0.153 0.000 1.008 13 G N -0.557 108.316 108.800 0.121 0.000 2.576 13 G HA2 0.370 4.331 3.960 0.003 0.000 0.686 13 G HA3 0.370 4.331 3.960 0.003 0.000 0.686 13 G C 0.130 175.076 174.900 0.077 0.000 1.242 13 G CA 0.277 45.432 45.100 0.093 0.000 0.819 13 G HN 0.970 nan 8.290 nan 0.000 0.655 14 G N -1.092 107.756 108.800 0.079 0.000 2.316 14 G HA2 0.257 4.218 3.960 0.003 0.000 0.203 14 G HA3 0.257 4.218 3.960 0.003 0.000 0.203 14 G C 1.243 176.208 174.900 0.108 0.000 0.999 14 G CA 1.113 46.258 45.100 0.075 0.000 0.649 14 G HN 2.797 nan 8.290 nan 0.000 0.489 15 T N -0.060 114.573 114.554 0.132 0.000 2.906 15 T HA 0.533 4.884 4.350 0.003 0.000 0.320 15 T C 1.517 176.321 174.700 0.174 0.000 1.088 15 T CA 0.562 62.771 62.100 0.181 0.000 1.120 15 T CB 1.266 70.241 68.868 0.178 0.000 1.000 15 T HN 0.417 nan 8.240 nan 0.000 0.550 16 L N 1.484 122.850 121.223 0.238 0.000 2.556 16 L HA 0.379 4.721 4.340 0.003 0.000 0.226 16 L C -0.005 176.973 176.870 0.181 0.000 1.089 16 L CA -0.158 54.820 54.840 0.230 0.000 0.864 16 L CB 0.538 42.798 42.059 0.336 0.000 1.067 16 L HN 0.471 nan 8.230 nan 0.000 0.477 17 V N -0.888 119.115 119.914 0.147 0.000 2.932 17 V HA 0.582 4.704 4.120 0.003 0.000 0.307 17 V C 0.570 176.639 176.094 -0.041 0.000 1.147 17 V CA -0.282 61.994 62.300 -0.041 0.000 0.951 17 V CB 1.599 33.234 31.823 -0.312 0.000 1.031 17 V HN 0.229 nan 8.190 nan 0.000 0.426 18 G N 2.695 111.440 108.800 -0.092 0.000 2.143 18 G HA2 0.066 4.028 3.960 0.003 0.000 0.248 18 G HA3 0.066 4.028 3.960 0.003 0.000 0.248 18 G C 1.184 176.073 174.900 -0.018 0.000 0.991 18 G CA 0.873 45.947 45.100 -0.043 0.000 0.689 18 G HN 2.367 nan 8.290 nan 0.000 0.522 19 G N 0.674 109.477 108.800 0.006 0.000 2.660 19 G HA2 -0.248 3.714 3.960 0.003 0.000 0.321 19 G HA3 -0.248 3.714 3.960 0.003 0.000 0.321 19 G C 0.807 175.732 174.900 0.043 0.000 1.246 19 G CA 1.437 46.548 45.100 0.018 0.000 1.000 19 G HN 2.137 nan 8.290 nan 0.000 0.550 20 N N 0.904 119.619 118.700 0.024 0.000 2.214 20 N HA 0.400 5.141 4.740 0.003 0.000 0.214 20 N C 1.909 177.437 175.510 0.029 0.000 1.132 20 N CA 0.771 53.855 53.050 0.057 0.000 0.856 20 N CB 0.154 38.683 38.487 0.070 0.000 1.020 20 N HN 0.583 nan 8.380 nan 0.000 0.509 21 L N -0.738 120.428 121.223 -0.095 0.000 1.990 21 L HA -0.128 4.213 4.340 0.003 0.000 0.213 21 L C 0.860 177.603 176.870 -0.212 0.000 1.072 21 L CA 1.614 56.274 54.840 -0.300 0.000 0.755 21 L CB -0.433 41.230 42.059 -0.661 0.000 0.889 21 L HN 0.175 nan 8.230 nan 0.000 0.432 22 F N -1.280 118.735 119.950 0.107 0.000 2.664 22 F HA 0.093 4.621 4.527 0.002 0.000 0.303 22 F C 0.782 176.324 175.800 -0.430 0.000 1.092 22 F CA -0.788 57.161 58.000 -0.085 0.000 1.305 22 F CB -0.399 38.480 39.000 -0.201 0.000 1.054 22 F HN -0.041 nan 8.300 nan 0.000 0.565 23 D N 2.003 122.446 120.400 0.073 0.000 2.597 23 D HA 0.152 4.794 4.640 0.003 0.000 0.228 23 D C -0.463 175.914 176.300 0.128 0.000 1.120 23 D CA 0.381 54.409 54.000 0.047 0.000 1.083 23 D CB -0.711 40.185 40.800 0.159 0.000 1.116 23 D HN 0.179 nan 8.370 nan 0.000 0.487 24 F N -0.732 119.098 119.950 -0.199 0.000 2.817 24 F HA 0.605 5.133 4.527 0.002 0.000 0.317 24 F C -1.064 174.601 175.800 -0.224 0.000 1.168 24 F CA -1.567 56.420 58.000 -0.022 0.000 0.911 24 F CB 0.751 39.819 39.000 0.113 0.000 1.337 24 F HN -0.135 nan 8.300 nan 0.000 0.464 25 W N 0.059 121.555 121.300 0.327 0.000 2.630 25 W HA 0.769 5.430 4.660 0.002 0.000 0.365 25 W C -1.234 175.463 176.519 0.297 0.000 1.270 25 W CA -1.214 56.264 57.345 0.223 0.000 1.291 25 W CB 1.871 31.471 29.460 0.233 0.000 1.440 25 W HN 0.348 nan 8.180 nan 0.000 0.652 26 V N 1.485 121.691 119.914 0.487 0.000 2.675 26 V HA 0.394 4.515 4.120 0.003 0.000 0.266 26 V C 0.500 176.821 176.094 0.379 0.000 0.974 26 V CA 0.154 62.666 62.300 0.353 0.000 0.890 26 V CB 0.537 32.506 31.823 0.243 0.000 1.055 26 V HN 0.989 nan 8.190 nan 0.000 0.477 27 G N 6.978 115.957 108.800 0.299 0.000 2.527 27 G HA2 -0.186 3.776 3.960 0.003 0.000 0.268 27 G HA3 -0.186 3.776 3.960 0.003 0.000 0.268 27 G C -0.966 174.080 174.900 0.243 0.000 1.175 27 G CA 0.413 45.661 45.100 0.247 0.000 0.962 27 G HN 0.548 nan 8.290 nan 0.000 0.560 28 P HA 0.174 nan 4.420 nan 0.000 0.224 28 P C 0.632 178.005 177.300 0.121 0.000 1.157 28 P CA 0.701 63.809 63.100 0.013 0.000 0.799 28 P CB 0.011 31.583 31.700 -0.214 0.000 0.809 29 F N 0.225 120.320 119.950 0.241 0.000 2.471 29 F HA 0.208 4.736 4.527 0.002 0.000 0.353 29 F C 1.207 177.156 175.800 0.249 0.000 1.113 29 F CA -0.617 57.512 58.000 0.214 0.000 1.262 29 F CB -0.306 38.767 39.000 0.121 0.000 1.146 29 F HN -0.102 nan 8.300 nan 0.000 0.578 30 Y N 2.388 122.769 120.300 0.135 0.000 2.307 30 Y HA 0.483 5.034 4.550 0.002 0.000 0.324 30 Y C 0.104 175.827 175.900 -0.296 0.000 1.238 30 Y CA -0.772 57.099 58.100 -0.382 0.000 1.280 30 Y CB 0.874 39.061 38.460 -0.455 0.000 1.248 30 Y HN 0.419 nan 8.280 nan 0.000 0.508 31 V N 2.536 121.586 119.914 -1.440 0.000 3.608 31 V HA 0.593 4.715 4.120 0.003 0.000 0.203 31 V C 0.717 176.159 176.094 -1.086 0.000 1.154 31 V CA 0.294 61.969 62.300 -1.041 0.000 1.386 31 V CB -0.831 30.358 31.823 -1.056 0.000 1.486 31 V HN 1.266 nan 8.190 nan 0.000 0.491 32 G N -0.506 107.643 108.800 -1.085 0.000 2.758 32 G HA2 -0.237 3.725 3.960 0.003 0.000 0.686 32 G HA3 -0.237 3.725 3.960 0.003 0.000 0.686 32 G C -0.092 174.587 174.900 -0.368 0.000 1.389 32 G CA 0.152 44.965 45.100 -0.479 0.000 0.845 32 G HN 0.704 nan 8.290 nan 0.000 0.572 33 F N 0.646 120.372 119.950 -0.373 0.000 2.161 33 F HA 0.084 4.612 4.527 0.003 0.000 0.300 33 F C 2.170 177.559 175.800 -0.685 0.000 1.089 33 F CA 2.374 59.923 58.000 -0.751 0.000 1.282 33 F CB -0.270 38.382 39.000 -0.579 0.000 1.010 33 F HN 0.321 nan 8.300 nan 0.000 0.485 34 F N 0.441 120.089 119.950 -0.504 0.000 2.661 34 F HA 0.192 4.720 4.527 0.002 0.000 0.298 34 F C 2.538 178.141 175.800 -0.329 0.000 1.137 34 F CA 0.767 58.471 58.000 -0.493 0.000 1.454 34 F CB -1.147 37.742 39.000 -0.184 0.000 1.103 34 F HN 0.058 nan 8.300 nan 0.000 0.577 35 G N 0.158 108.816 108.800 -0.236 0.000 2.403 35 G HA2 -0.140 3.822 3.960 0.003 0.000 0.216 35 G HA3 -0.140 3.822 3.960 0.003 0.000 0.216 35 G C 1.766 176.557 174.900 -0.181 0.000 1.154 35 G CA 1.156 46.137 45.100 -0.198 0.000 0.784 35 G HN 0.325 nan 8.290 nan 0.000 0.538 36 V N -1.350 118.340 119.914 -0.374 0.000 2.591 36 V HA 0.291 4.412 4.120 0.003 0.000 0.249 36 V C 2.832 178.805 176.094 -0.203 0.000 1.053 36 V CA 1.550 63.661 62.300 -0.315 0.000 1.068 36 V CB -0.593 30.907 31.823 -0.539 0.000 0.689 36 V HN 0.333 nan 8.190 nan 0.000 0.462 37 A N 1.030 123.631 122.820 -0.364 0.000 1.930 37 A HA -0.106 4.215 4.320 0.003 0.000 0.217 37 A C 2.331 179.993 177.584 0.131 0.000 1.175 37 A CA 2.420 54.331 52.037 -0.209 0.000 0.627 37 A CB -1.227 17.563 19.000 -0.350 0.000 0.815 37 A HN 0.543 nan 8.150 nan 0.000 0.443 38 T N -0.727 113.932 114.554 0.176 0.000 2.708 38 T HA -0.131 4.221 4.350 0.003 0.000 0.266 38 T C 1.619 176.442 174.700 0.205 0.000 1.037 38 T CA 1.551 63.821 62.100 0.282 0.000 1.146 38 T CB -0.408 68.659 68.868 0.332 0.000 0.865 38 T HN 0.473 nan 8.240 nan 0.000 0.435 39 F N 1.532 121.503 119.950 0.037 0.000 2.126 39 F HA -0.074 4.454 4.527 0.002 0.000 0.299 39 F C 1.842 177.645 175.800 0.005 0.000 1.096 39 F CA 0.836 58.838 58.000 0.003 0.000 1.255 39 F CB -0.536 38.442 39.000 -0.037 0.000 0.997 39 F HN 0.143 nan 8.300 nan 0.000 0.479 40 F N 0.520 120.505 119.950 0.058 0.000 2.026 40 F HA -0.241 4.287 4.527 0.002 0.000 0.296 40 F C 1.973 177.630 175.800 -0.239 0.000 1.133 40 F CA 1.853 59.766 58.000 -0.146 0.000 1.188 40 F CB -1.388 37.373 39.000 -0.398 0.000 0.968 40 F HN -0.027 nan 8.300 nan 0.000 0.476 41 F N 0.848 120.555 119.950 -0.406 0.000 2.171 41 F HA -0.071 4.457 4.527 0.003 0.000 0.300 41 F C 2.644 178.184 175.800 -0.433 0.000 1.090 41 F CA 1.296 58.964 58.000 -0.553 0.000 1.293 41 F CB -1.618 37.179 39.000 -0.339 0.000 1.013 41 F HN 0.124 nan 8.300 nan 0.000 0.486 42 A N -0.420 122.305 122.820 -0.158 0.000 2.015 42 A HA 0.102 4.424 4.320 0.003 0.000 0.219 42 A C 2.332 179.716 177.584 -0.333 0.000 1.163 42 A CA 1.478 53.370 52.037 -0.242 0.000 0.646 42 A CB -0.984 17.887 19.000 -0.215 0.000 0.806 42 A HN 0.295 nan 8.150 nan 0.000 0.448 43 A N -0.731 121.836 122.820 -0.421 0.000 1.911 43 A HA 0.225 4.546 4.320 0.003 0.000 0.212 43 A C 2.011 179.438 177.584 -0.261 0.000 1.189 43 A CA 1.208 53.007 52.037 -0.396 0.000 0.639 43 A CB -0.531 18.178 19.000 -0.485 0.000 0.839 43 A HN 0.551 nan 8.150 nan 0.000 0.449 44 L N 0.504 121.544 121.223 -0.306 0.000 1.994 44 L HA -0.026 4.316 4.340 0.003 0.000 0.208 44 L C 2.365 179.111 176.870 -0.207 0.000 1.071 44 L CA 2.500 57.177 54.840 -0.272 0.000 0.745 44 L CB -1.173 40.613 42.059 -0.454 0.000 0.892 44 L HN 0.298 nan 8.230 nan 0.000 0.431 45 G N -0.278 108.380 108.800 -0.236 0.000 2.440 45 G HA2 -0.259 3.702 3.960 0.003 0.000 0.218 45 G HA3 -0.259 3.702 3.960 0.003 0.000 0.218 45 G C 1.643 176.449 174.900 -0.157 0.000 1.154 45 G CA 1.221 46.193 45.100 -0.213 0.000 0.767 45 G HN 0.496 nan 8.290 nan 0.000 0.552 46 I N 0.341 120.816 120.570 -0.158 0.000 2.394 46 I HA -0.063 4.109 4.170 0.003 0.000 0.251 46 I C 2.549 178.648 176.117 -0.031 0.000 1.136 46 I CA 0.545 61.784 61.300 -0.101 0.000 1.425 46 I CB -0.117 37.807 38.000 -0.126 0.000 1.079 46 I HN 0.163 nan 8.210 nan 0.000 0.425 47 I N 0.447 120.989 120.570 -0.045 0.000 2.286 47 I HA -0.258 3.914 4.170 0.003 0.000 0.245 47 I C 2.330 178.500 176.117 0.087 0.000 1.104 47 I CA 1.299 62.607 61.300 0.014 0.000 1.397 47 I CB -0.119 37.860 38.000 -0.035 0.000 1.072 47 I HN 0.182 nan 8.210 nan 0.000 0.417 48 L N 0.170 121.421 121.223 0.047 0.000 2.201 48 L HA -0.168 4.174 4.340 0.003 0.000 0.212 48 L C 2.374 179.338 176.870 0.156 0.000 1.105 48 L CA 1.173 56.089 54.840 0.127 0.000 0.775 48 L CB -0.316 41.767 42.059 0.039 0.000 0.913 48 L HN 0.252 nan 8.230 nan 0.000 0.440 49 I N -0.271 120.352 120.570 0.089 0.000 2.277 49 I HA -0.183 3.989 4.170 0.003 0.000 0.243 49 I C 2.798 179.004 176.117 0.149 0.000 1.094 49 I CA 0.942 62.296 61.300 0.090 0.000 1.393 49 I CB -0.352 37.671 38.000 0.039 0.000 1.078 49 I HN 0.147 nan 8.210 nan 0.000 0.417 50 A N 0.182 123.127 122.820 0.208 0.000 1.940 50 A HA -0.276 4.045 4.320 0.003 0.000 0.219 50 A C 2.110 179.895 177.584 0.334 0.000 1.176 50 A CA 1.602 53.860 52.037 0.368 0.000 0.631 50 A CB -1.106 18.108 19.000 0.357 0.000 0.814 50 A HN 0.661 nan 8.150 nan 0.000 0.446 51 W N 0.589 121.939 121.300 0.083 0.000 2.418 51 W HA -0.075 4.587 4.660 0.002 0.000 0.292 51 W C 2.652 179.152 176.519 -0.032 0.000 1.213 51 W CA 1.255 58.615 57.345 0.026 0.000 1.283 51 W CB -0.541 28.930 29.460 0.019 0.000 1.119 51 W HN 0.292 nan 8.180 nan 0.000 0.542 52 S N 0.104 115.780 115.700 -0.039 0.000 2.399 52 S HA -0.159 4.312 4.470 0.003 0.000 0.231 52 S C 2.022 176.491 174.600 -0.218 0.000 1.022 52 S CA 1.689 59.773 58.200 -0.195 0.000 0.983 52 S CB -0.659 62.523 63.200 -0.031 0.000 0.803 52 S HN 0.264 nan 8.310 nan 0.000 0.480 53 A N 0.810 123.527 122.820 -0.172 0.000 1.898 53 A HA 0.019 4.340 4.320 0.003 0.000 0.216 53 A C 2.318 179.604 177.584 -0.498 0.000 1.181 53 A CA 1.682 53.551 52.037 -0.280 0.000 0.620 53 A CB -1.047 17.799 19.000 -0.258 0.000 0.819 53 A HN 0.444 nan 8.150 nan 0.000 0.442 54 V N 0.405 119.988 119.914 -0.552 0.000 2.255 54 V HA -0.296 3.825 4.120 0.003 0.000 0.247 54 V C 2.539 178.391 176.094 -0.404 0.000 1.051 54 V CA 2.137 64.132 62.300 -0.509 0.000 1.018 54 V CB -0.884 30.771 31.823 -0.280 0.000 0.641 54 V HN 0.591 nan 8.190 nan 0.000 0.445 55 L N -0.444 120.498 121.223 -0.468 0.000 2.265 55 L HA -0.217 4.124 4.340 0.003 0.000 0.215 55 L C 2.524 179.238 176.870 -0.260 0.000 1.117 55 L CA 1.576 56.180 54.840 -0.394 0.000 0.782 55 L CB -0.523 41.223 42.059 -0.522 0.000 0.914 55 L HN 0.433 nan 8.230 nan 0.000 0.441 56 Q N 0.276 119.929 119.800 -0.245 0.000 2.331 56 Q HA 0.001 4.342 4.340 0.003 0.000 0.203 56 Q C 1.173 177.079 176.000 -0.157 0.000 0.944 56 Q CA 0.702 56.411 55.803 -0.157 0.000 0.892 56 Q CB 0.416 29.087 28.738 -0.112 0.000 0.983 56 Q HN 0.496 nan 8.270 nan 0.000 0.482 57 G N 0.847 109.510 108.800 -0.229 0.000 2.165 57 G HA2 -0.217 3.744 3.960 0.003 0.000 0.226 57 G HA3 -0.217 3.744 3.960 0.003 0.000 0.226 57 G C -0.128 174.648 174.900 -0.208 0.000 1.035 57 G CA 0.529 45.504 45.100 -0.208 0.000 0.744 57 G HN 0.402 nan 8.290 nan 0.000 0.501 58 T N -2.269 112.105 114.554 -0.300 0.000 2.942 58 T HA 0.529 4.881 4.350 0.003 0.000 0.327 58 T C -0.374 174.182 174.700 -0.240 0.000 1.360 58 T CA -0.235 61.748 62.100 -0.195 0.000 1.055 58 T CB 0.959 69.800 68.868 -0.046 0.000 1.261 58 T HN 0.364 nan 8.240 nan 0.000 0.485 59 W N 2.170 123.491 121.300 0.035 0.000 2.870 59 W HA 0.372 5.034 4.660 0.004 0.000 0.358 59 W C 0.983 177.528 176.519 0.044 0.000 1.043 59 W CA -0.703 56.664 57.345 0.037 0.000 1.692 59 W CB 0.697 30.177 29.460 0.033 0.000 1.100 59 W HN 0.477 nan 8.180 nan 0.000 0.557 60 N N 1.974 120.830 118.700 0.261 0.000 2.442 60 N HA 0.050 4.791 4.740 0.003 0.000 0.265 60 N C -1.782 173.840 175.510 0.186 0.000 1.138 60 N CA -1.100 52.066 53.050 0.193 0.000 0.956 60 N CB 1.603 40.178 38.487 0.147 0.000 1.067 60 N HN -0.126 nan 8.380 nan 0.000 0.474 61 P HA -0.104 nan 4.420 nan 0.000 0.218 61 P C 0.857 178.265 177.300 0.180 0.000 1.148 61 P CA 1.118 64.311 63.100 0.154 0.000 0.822 61 P CB 0.375 32.147 31.700 0.119 0.000 0.784 62 Q N -1.481 118.452 119.800 0.222 0.000 2.369 62 Q HA 0.014 4.356 4.340 0.003 0.000 0.206 62 Q C 1.565 177.753 176.000 0.314 0.000 0.963 62 Q CA 0.890 56.898 55.803 0.341 0.000 0.894 62 Q CB -0.369 28.561 28.738 0.321 0.000 0.965 62 Q HN 0.315 nan 8.270 nan 0.000 0.475 63 L N -0.244 121.105 121.223 0.210 0.000 2.500 63 L HA 0.252 4.594 4.340 0.003 0.000 0.219 63 L C 0.972 177.931 176.870 0.150 0.000 1.057 63 L CA 0.031 54.974 54.840 0.172 0.000 0.854 63 L CB -0.309 41.822 42.059 0.120 0.000 1.078 63 L HN 0.097 nan 8.230 nan 0.000 0.480 64 I N 0.594 121.244 120.570 0.134 0.000 2.826 64 I HA -0.093 4.079 4.170 0.003 0.000 0.295 64 I C 0.580 176.753 176.117 0.095 0.000 1.213 64 I CA 0.845 62.206 61.300 0.102 0.000 1.436 64 I CB 0.199 38.267 38.000 0.113 0.000 1.348 64 I HN 0.122 nan 8.210 nan 0.000 0.570 65 S N 5.506 121.244 115.700 0.064 0.000 2.626 65 S HA 0.430 4.902 4.470 0.003 0.000 0.275 65 S C -0.949 173.606 174.600 -0.075 0.000 1.175 65 S CA -0.674 57.502 58.200 -0.040 0.000 0.982 65 S CB 1.242 64.394 63.200 -0.081 0.000 1.093 65 S HN 0.281 nan 8.310 nan 0.000 0.472 66 V N 6.529 126.387 119.914 -0.095 0.000 2.294 66 V HA 0.438 4.559 4.120 0.003 0.000 0.272 66 V C -0.939 175.078 176.094 -0.128 0.000 1.027 66 V CA -0.467 61.843 62.300 0.017 0.000 0.823 66 V CB -0.206 31.728 31.823 0.185 0.000 1.030 66 V HN 0.823 nan 8.190 nan 0.000 0.457 67 Y N 6.808 127.069 120.300 -0.065 0.000 2.307 67 Y HA 0.471 5.022 4.550 0.003 0.000 0.324 67 Y C -1.624 173.988 175.900 -0.481 0.000 1.238 67 Y CA -2.361 55.579 58.100 -0.266 0.000 1.280 67 Y CB 0.840 39.203 38.460 -0.161 0.000 1.248 67 Y HN 0.393 nan 8.280 nan 0.000 0.508 68 P HA 0.220 nan 4.420 nan 0.000 0.279 68 P C -2.714 174.362 177.300 -0.375 0.000 1.276 68 P CA -1.941 60.516 63.100 -1.073 0.000 0.801 68 P CB 0.433 30.984 31.700 -1.916 0.000 1.127 69 P HA 0.014 nan 4.420 nan 0.000 0.266 69 P C -0.216 177.153 177.300 0.116 0.000 1.193 69 P CA 0.609 63.718 63.100 0.015 0.000 0.770 69 P CB -0.043 31.696 31.700 0.066 0.000 0.836 70 A N 3.117 126.104 122.820 0.279 0.000 2.445 70 A HA 0.095 4.417 4.320 0.003 0.000 0.242 70 A C 1.584 179.170 177.584 0.003 0.000 1.075 70 A CA -0.279 51.795 52.037 0.062 0.000 0.777 70 A CB -0.557 18.438 19.000 -0.008 0.000 1.013 70 A HN 0.670 nan 8.150 nan 0.000 0.493 71 L N 0.796 121.946 121.223 -0.122 0.000 2.151 71 L HA -0.316 4.025 4.340 0.003 0.000 0.215 71 L C 2.334 179.128 176.870 -0.126 0.000 1.084 71 L CA 2.193 56.920 54.840 -0.187 0.000 0.764 71 L CB -0.762 41.148 42.059 -0.249 0.000 0.891 71 L HN 0.901 nan 8.230 nan 0.000 0.435 72 E N -0.653 119.445 120.200 -0.171 0.000 2.097 72 E HA -0.256 4.095 4.350 0.003 0.000 0.196 72 E C 1.909 178.393 176.600 -0.193 0.000 1.000 72 E CA 1.687 57.945 56.400 -0.237 0.000 0.804 72 E CB -0.304 29.153 29.700 -0.404 0.000 0.740 72 E HN 0.508 nan 8.360 nan 0.000 0.454 73 Y N 0.654 120.949 120.300 -0.007 0.000 2.639 73 Y HA -0.030 4.522 4.550 0.003 0.000 0.297 73 Y C 1.820 177.756 175.900 0.061 0.000 1.151 73 Y CA 0.730 58.854 58.100 0.040 0.000 1.335 73 Y CB -0.739 37.763 38.460 0.070 0.000 0.994 73 Y HN 0.153 nan 8.280 nan 0.000 0.548 74 G N 0.646 109.521 108.800 0.125 0.000 2.634 74 G HA2 -0.354 3.607 3.960 0.003 0.000 0.309 74 G HA3 -0.354 3.607 3.960 0.003 0.000 0.309 74 G C 0.716 175.636 174.900 0.035 0.000 1.265 74 G CA 0.627 45.754 45.100 0.046 0.000 0.998 74 G HN 0.300 nan 8.290 nan 0.000 0.551 75 L N 2.484 123.692 121.223 -0.026 0.000 2.667 75 L HA 0.403 4.745 4.340 0.003 0.000 0.232 75 L C 2.004 179.111 176.870 0.396 0.000 1.138 75 L CA 0.237 54.985 54.840 -0.153 0.000 0.921 75 L CB -0.419 41.474 42.059 -0.275 0.000 1.180 75 L HN 0.701 nan 8.230 nan 0.000 0.487 76 G N -0.360 108.636 108.800 0.326 0.000 2.588 76 G HA2 0.408 4.370 3.960 0.003 0.000 0.278 76 G HA3 0.408 4.370 3.960 0.003 0.000 0.278 76 G C 0.376 175.451 174.900 0.291 0.000 1.307 76 G CA 0.101 45.376 45.100 0.292 0.000 1.016 76 G HN 0.176 nan 8.290 nan 0.000 0.503 77 G N -1.648 107.237 108.800 0.142 0.000 2.553 77 G HA2 0.659 4.620 3.960 0.003 0.000 0.278 77 G HA3 0.659 4.620 3.960 0.003 0.000 0.278 77 G C -0.246 174.567 174.900 -0.144 0.000 1.349 77 G CA 0.468 45.570 45.100 0.004 0.000 1.037 77 G HN 1.636 nan 8.290 nan 0.000 0.508 78 A N -0.672 121.983 122.820 -0.274 0.000 2.599 78 A HA 0.715 5.037 4.320 0.003 0.000 0.294 78 A C -2.906 174.489 177.584 -0.315 0.000 1.055 78 A CA -0.944 50.740 52.037 -0.589 0.000 0.683 78 A CB 1.181 19.539 19.000 -1.070 0.000 1.278 78 A HN 0.609 nan 8.150 nan 0.000 0.412 79 P HA 0.042 nan 4.420 nan 0.000 0.264 79 P C 0.951 178.205 177.300 -0.076 0.000 1.183 79 P CA -0.103 62.943 63.100 -0.090 0.000 0.763 79 P CB 0.424 32.108 31.700 -0.027 0.000 0.807 80 L N 2.886 124.105 121.223 -0.007 0.000 2.103 80 L HA -0.262 4.079 4.340 0.003 0.000 0.215 80 L C 2.349 179.210 176.870 -0.015 0.000 1.080 80 L CA 2.902 57.765 54.840 0.038 0.000 0.764 80 L CB -2.287 39.876 42.059 0.173 0.000 0.890 80 L HN 0.459 nan 8.230 nan 0.000 0.435 81 A N -1.068 121.720 122.820 -0.053 0.000 2.123 81 A HA -0.066 4.255 4.320 0.003 0.000 0.214 81 A C 1.516 179.068 177.584 -0.053 0.000 1.152 81 A CA 0.505 52.485 52.037 -0.095 0.000 0.728 81 A CB -0.079 18.850 19.000 -0.118 0.000 0.814 81 A HN 0.334 nan 8.150 nan 0.000 0.464 82 K N -0.672 119.699 120.400 -0.048 0.000 3.082 82 K HA 0.414 4.735 4.320 0.003 0.000 0.203 82 K C 0.622 177.160 176.600 -0.103 0.000 1.177 82 K CA 0.278 56.550 56.287 -0.026 0.000 1.041 82 K CB 0.297 32.834 32.500 0.061 0.000 1.312 82 K HN 0.441 nan 8.250 nan 0.000 0.526 83 G N -0.094 108.664 108.800 -0.070 0.000 2.339 83 G HA2 -0.275 3.687 3.960 0.003 0.000 0.209 83 G HA3 -0.275 3.687 3.960 0.003 0.000 0.209 83 G C 1.053 175.931 174.900 -0.038 0.000 1.015 83 G CA -0.109 44.938 45.100 -0.087 0.000 0.635 83 G HN 0.492 nan 8.290 nan 0.000 0.499 84 G N 0.900 109.642 108.800 -0.096 0.000 2.459 84 G HA2 0.004 3.965 3.960 0.003 0.000 0.217 84 G HA3 0.004 3.965 3.960 0.003 0.000 0.217 84 G C 1.778 176.679 174.900 0.001 0.000 1.183 84 G CA 1.715 46.775 45.100 -0.068 0.000 0.776 84 G HN 0.733 nan 8.290 nan 0.000 0.552 85 L N -0.633 120.619 121.223 0.047 0.000 2.042 85 L HA -0.013 4.329 4.340 0.003 0.000 0.210 85 L C 2.411 179.320 176.870 0.065 0.000 1.076 85 L CA 1.564 56.451 54.840 0.079 0.000 0.749 85 L CB -0.737 41.381 42.059 0.097 0.000 0.893 85 L HN 0.548 nan 8.230 nan 0.000 0.432 86 W N 0.123 121.367 121.300 -0.093 0.000 2.355 86 W HA -0.255 4.407 4.660 0.003 0.000 0.309 86 W C 2.636 179.065 176.519 -0.150 0.000 1.206 86 W CA 1.824 59.098 57.345 -0.117 0.000 1.284 86 W CB -0.234 29.094 29.460 -0.220 0.000 1.145 86 W HN 0.177 nan 8.180 nan 0.000 0.502 87 Q N -0.061 119.765 119.800 0.044 0.000 2.112 87 Q HA -0.250 4.092 4.340 0.003 0.000 0.206 87 Q C 2.143 177.923 176.000 -0.366 0.000 0.987 87 Q CA 2.468 58.118 55.803 -0.255 0.000 0.858 87 Q CB -0.465 28.130 28.738 -0.239 0.000 0.905 87 Q HN 0.456 nan 8.270 nan 0.000 0.420 88 I N -0.176 120.257 120.570 -0.228 0.000 2.406 88 I HA -0.213 3.959 4.170 0.003 0.000 0.249 88 I C 2.013 177.980 176.117 -0.251 0.000 1.122 88 I CA 0.761 61.941 61.300 -0.199 0.000 1.431 88 I CB -0.209 37.729 38.000 -0.105 0.000 1.087 88 I HN 0.185 nan 8.210 nan 0.000 0.424 89 I N 0.630 121.041 120.570 -0.265 0.000 2.286 89 I HA -0.240 3.932 4.170 0.003 0.000 0.248 89 I C 2.544 178.395 176.117 -0.443 0.000 1.115 89 I CA 1.400 62.518 61.300 -0.303 0.000 1.392 89 I CB -0.638 37.228 38.000 -0.223 0.000 1.065 89 I HN 0.198 nan 8.210 nan 0.000 0.418 90 T N 1.272 115.486 114.554 -0.568 0.000 2.720 90 T HA -0.135 4.216 4.350 0.003 0.000 0.268 90 T C 1.931 176.362 174.700 -0.447 0.000 1.037 90 T CA 1.438 63.184 62.100 -0.590 0.000 1.144 90 T CB -0.257 68.015 68.868 -0.993 0.000 0.864 90 T HN 0.261 nan 8.240 nan 0.000 0.444 91 I N 0.639 120.960 120.570 -0.415 0.000 2.315 91 I HA -0.171 4.001 4.170 0.003 0.000 0.248 91 I C 2.520 178.384 176.117 -0.421 0.000 1.117 91 I CA 0.768 61.861 61.300 -0.344 0.000 1.404 91 I CB -0.390 37.461 38.000 -0.249 0.000 1.071 91 I HN 0.349 nan 8.210 nan 0.000 0.419 92 C N 0.593 119.659 119.300 -0.390 0.000 2.457 92 C HA -0.034 4.428 4.460 0.003 0.000 0.278 92 C C 3.172 177.808 174.990 -0.590 0.000 1.309 92 C CA 0.735 59.521 59.018 -0.386 0.000 1.735 92 C CB -1.148 26.436 27.740 -0.261 0.000 1.992 92 C HN 0.580 nan 8.230 nan 0.000 0.493 93 A N 0.717 123.129 122.820 -0.680 0.000 1.877 93 A HA -0.163 4.158 4.320 0.003 0.000 0.216 93 A C 2.207 178.990 177.584 -1.335 0.000 1.186 93 A CA 2.519 53.898 52.037 -1.097 0.000 0.620 93 A CB -1.233 17.128 19.000 -1.065 0.000 0.822 93 A HN 0.531 nan 8.150 nan 0.000 0.443 94 T N -0.070 114.027 114.554 -0.761 0.000 2.684 94 T HA -0.103 4.248 4.350 0.003 0.000 0.267 94 T C 1.972 176.368 174.700 -0.508 0.000 1.036 94 T CA 1.682 63.512 62.100 -0.451 0.000 1.148 94 T CB -0.790 67.934 68.868 -0.240 0.000 0.863 94 T HN 0.605 nan 8.240 nan 0.000 0.436 95 G N 0.938 109.277 108.800 -0.768 0.000 2.442 95 G HA2 -0.069 3.892 3.960 0.003 0.000 0.219 95 G HA3 -0.069 3.892 3.960 0.003 0.000 0.219 95 G C 1.777 176.257 174.900 -0.699 0.000 1.141 95 G CA 0.950 45.365 45.100 -1.142 0.000 0.763 95 G HN 0.606 nan 8.290 nan 0.000 0.554 96 A N 0.077 122.578 122.820 -0.531 0.000 1.968 96 A HA 0.274 4.595 4.320 0.003 0.000 0.217 96 A C 2.103 179.779 177.584 0.153 0.000 1.169 96 A CA 1.047 53.035 52.037 -0.081 0.000 0.638 96 A CB -0.330 18.581 19.000 -0.148 0.000 0.812 96 A HN 0.227 nan 8.150 nan 0.000 0.446 97 F N 0.014 119.943 119.950 -0.036 0.000 2.074 97 F HA -0.079 4.449 4.527 0.002 0.000 0.293 97 F C 2.559 178.475 175.800 0.192 0.000 1.116 97 F CA 0.678 58.741 58.000 0.105 0.000 1.212 97 F CB -1.354 37.586 39.000 -0.100 0.000 0.998 97 F HN 0.007 nan 8.300 nan 0.000 0.471 98 V N -0.323 119.710 119.914 0.198 0.000 2.282 98 V HA -0.321 3.800 4.120 0.003 0.000 0.249 98 V C 2.433 178.593 176.094 0.110 0.000 1.057 98 V CA 2.250 64.605 62.300 0.092 0.000 1.032 98 V CB -1.101 30.715 31.823 -0.012 0.000 0.645 98 V HN 0.309 nan 8.190 nan 0.000 0.447 99 S N -1.647 114.145 115.700 0.154 0.000 2.382 99 S HA -0.208 4.263 4.470 0.003 0.000 0.228 99 S C 1.588 176.326 174.600 0.229 0.000 1.027 99 S CA 1.383 59.695 58.200 0.186 0.000 0.991 99 S CB -0.382 63.019 63.200 0.336 0.000 0.823 99 S HN 0.786 nan 8.310 nan 0.000 0.469 100 W N 2.445 123.849 121.300 0.172 0.000 2.358 100 W HA -0.164 4.498 4.660 0.002 0.000 0.303 100 W C 2.365 178.986 176.519 0.171 0.000 1.208 100 W CA 1.361 58.809 57.345 0.171 0.000 1.274 100 W CB -0.532 29.050 29.460 0.204 0.000 1.138 100 W HN 0.344 nan 8.180 nan 0.000 0.515 101 A N 0.689 123.797 122.820 0.480 0.000 1.845 101 A HA -0.218 4.103 4.320 0.003 0.000 0.215 101 A C 1.875 179.499 177.584 0.067 0.000 1.195 101 A CA 1.729 53.986 52.037 0.366 0.000 0.616 101 A CB -1.289 17.924 19.000 0.356 0.000 0.832 101 A HN 0.215 nan 8.150 nan 0.000 0.443 102 L N -0.075 121.086 121.223 -0.103 0.000 2.129 102 L HA -0.161 4.181 4.340 0.003 0.000 0.212 102 L C 2.537 179.277 176.870 -0.216 0.000 1.087 102 L CA 2.204 56.813 54.840 -0.385 0.000 0.757 102 L CB -0.964 40.401 42.059 -1.157 0.000 0.896 102 L HN 0.578 nan 8.230 nan 0.000 0.434 103 R N -0.316 120.129 120.500 -0.092 0.000 2.090 103 R HA -0.131 4.211 4.340 0.003 0.000 0.228 103 R C 2.029 178.298 176.300 -0.052 0.000 1.110 103 R CA 1.230 57.329 56.100 -0.002 0.000 0.973 103 R CB -0.065 30.173 30.300 -0.105 0.000 0.869 103 R HN 0.429 nan 8.270 nan 0.000 0.440 104 E N -0.079 120.049 120.200 -0.120 0.000 2.204 104 E HA -0.141 4.211 4.350 0.003 0.000 0.195 104 E C 1.913 178.535 176.600 0.037 0.000 0.990 104 E CA 1.275 57.630 56.400 -0.075 0.000 0.821 104 E CB 0.147 29.823 29.700 -0.041 0.000 0.750 104 E HN 0.188 nan 8.360 nan 0.000 0.477 105 V N 1.662 121.620 119.914 0.074 0.000 2.358 105 V HA -0.234 3.887 4.120 0.003 0.000 0.246 105 V C 2.036 178.228 176.094 0.164 0.000 1.047 105 V CA 1.742 64.142 62.300 0.167 0.000 1.035 105 V CB -0.408 31.459 31.823 0.073 0.000 0.658 105 V HN 0.239 nan 8.190 nan 0.000 0.452 106 E N 0.008 120.278 120.200 0.116 0.000 2.110 106 E HA -0.177 4.174 4.350 0.003 0.000 0.193 106 E C 2.190 178.773 176.600 -0.028 0.000 0.988 106 E CA 1.402 57.867 56.400 0.109 0.000 0.804 106 E CB -0.187 29.638 29.700 0.209 0.000 0.745 106 E HN 0.558 nan 8.360 nan 0.000 0.458 107 I N 0.780 121.303 120.570 -0.079 0.000 2.394 107 I HA -0.276 3.896 4.170 0.003 0.000 0.251 107 I C 2.395 178.460 176.117 -0.087 0.000 1.136 107 I CA 0.548 61.740 61.300 -0.180 0.000 1.425 107 I CB -0.297 37.622 38.000 -0.135 0.000 1.079 107 I HN 0.227 nan 8.210 nan 0.000 0.425 108 C N 0.609 119.900 119.300 -0.014 0.000 2.446 108 C HA -0.108 4.353 4.460 0.003 0.000 0.277 108 C C 2.915 177.875 174.990 -0.050 0.000 1.275 108 C CA 0.668 59.656 59.018 -0.050 0.000 1.727 108 C CB -1.129 26.573 27.740 -0.063 0.000 2.010 108 C HN 0.432 nan 8.230 nan 0.000 0.486 109 R N 1.013 121.547 120.500 0.057 0.000 2.081 109 R HA -0.158 4.183 4.340 0.003 0.000 0.235 109 R C 2.290 178.608 176.300 0.029 0.000 1.131 109 R CA 1.455 57.603 56.100 0.079 0.000 0.960 109 R CB -0.322 30.061 30.300 0.139 0.000 0.856 109 R HN 0.535 nan 8.270 nan 0.000 0.436 110 K N 0.778 121.172 120.400 -0.010 0.000 2.211 110 K HA -0.087 4.234 4.320 0.003 0.000 0.203 110 K C 1.645 178.272 176.600 0.044 0.000 1.050 110 K CA 1.054 57.342 56.287 0.001 0.000 0.945 110 K CB 0.138 32.585 32.500 -0.089 0.000 0.732 110 K HN 0.166 nan 8.250 nan 0.000 0.451 111 L N -0.723 120.508 121.223 0.013 0.000 2.477 111 L HA 0.168 4.510 4.340 0.003 0.000 0.220 111 L C 1.003 177.887 176.870 0.024 0.000 1.106 111 L CA 0.438 55.301 54.840 0.037 0.000 0.851 111 L CB 0.341 42.386 42.059 -0.024 0.000 0.994 111 L HN 0.477 nan 8.230 nan 0.000 0.462 112 G N 1.727 110.518 108.800 -0.014 0.000 2.176 112 G HA2 -0.278 3.684 3.960 0.003 0.000 0.252 112 G HA3 -0.278 3.684 3.960 0.003 0.000 0.252 112 G C 0.228 175.077 174.900 -0.084 0.000 1.024 112 G CA 0.605 45.685 45.100 -0.034 0.000 0.755 112 G HN 0.460 nan 8.290 nan 0.000 0.507 113 I N -2.215 118.271 120.570 -0.139 0.000 3.076 113 I HA 0.906 5.078 4.170 0.003 0.000 0.313 113 I C 1.040 176.978 176.117 -0.297 0.000 1.053 113 I CA -0.925 60.281 61.300 -0.156 0.000 1.048 113 I CB 1.191 39.124 38.000 -0.111 0.000 1.264 113 I HN 0.174 nan 8.210 nan 0.000 0.498 114 G N 0.817 109.516 108.800 -0.168 0.000 2.699 114 G HA2 0.145 4.107 3.960 0.003 0.000 0.246 114 G HA3 0.145 4.107 3.960 0.003 0.000 0.246 114 G C -0.625 174.114 174.900 -0.270 0.000 1.219 114 G CA -0.280 44.726 45.100 -0.157 0.000 0.866 114 G HN 0.711 nan 8.290 nan 0.000 0.572 115 Y N -0.664 119.637 120.300 0.001 0.000 2.571 115 Y HA 0.182 4.734 4.550 0.003 0.000 0.275 115 Y C 2.070 177.984 175.900 0.023 0.000 1.179 115 Y CA -0.185 57.916 58.100 0.002 0.000 1.242 115 Y CB -0.197 38.242 38.460 -0.035 0.000 1.126 115 Y HN 0.636 nan 8.280 nan 0.000 0.524 116 H N -0.220 118.934 119.070 0.141 0.000 2.319 116 H HA -0.212 4.346 4.556 0.003 0.000 0.297 116 H C 2.056 177.527 175.328 0.238 0.000 1.097 116 H CA 2.452 58.600 56.048 0.167 0.000 1.285 116 H CB -0.271 29.534 29.762 0.071 0.000 1.368 116 H HN 0.320 nan 8.280 nan 0.000 0.495 117 I N 0.586 121.333 120.570 0.295 0.000 2.099 117 I HA -0.203 3.969 4.170 0.003 0.000 0.239 117 I C -0.384 175.904 176.117 0.285 0.000 1.066 117 I CA 1.218 62.658 61.300 0.234 0.000 1.324 117 I CB -1.370 36.721 38.000 0.151 0.000 1.037 117 I HN 0.304 nan 8.210 nan 0.000 0.401 118 P HA -0.231 nan 4.420 nan 0.000 0.217 118 P C 1.833 179.345 177.300 0.354 0.000 1.150 118 P CA 1.658 64.961 63.100 0.338 0.000 0.832 118 P CB -0.270 31.590 31.700 0.267 0.000 0.787 119 F N 1.615 121.685 119.950 0.199 0.000 2.134 119 F HA -0.103 4.425 4.527 0.003 0.000 0.299 119 F C 2.331 178.296 175.800 0.275 0.000 1.097 119 F CA 1.628 59.742 58.000 0.189 0.000 1.264 119 F CB -0.888 38.185 39.000 0.121 0.000 1.001 119 F HN -0.078 nan 8.300 nan 0.000 0.479 120 A N 0.118 123.081 122.820 0.238 0.000 1.873 120 A HA -0.206 4.115 4.320 0.003 0.000 0.215 120 A C 2.133 179.828 177.584 0.184 0.000 1.186 120 A CA 1.513 53.598 52.037 0.080 0.000 0.616 120 A CB -1.653 17.421 19.000 0.123 0.000 0.823 120 A HN 0.509 nan 8.150 nan 0.000 0.442 121 F N 1.429 121.433 119.950 0.090 0.000 2.202 121 F HA -0.103 4.426 4.527 0.003 0.000 0.301 121 F C 2.408 178.256 175.800 0.080 0.000 1.082 121 F CA 0.751 58.803 58.000 0.086 0.000 1.313 121 F CB -0.671 38.401 39.000 0.121 0.000 1.024 121 F HN 0.246 nan 8.300 nan 0.000 0.495 122 A N -0.209 122.571 122.820 -0.066 0.000 1.978 122 A HA -0.206 4.115 4.320 0.003 0.000 0.220 122 A C 2.102 179.566 177.584 -0.200 0.000 1.170 122 A CA 1.695 53.595 52.037 -0.228 0.000 0.636 122 A CB -1.508 17.390 19.000 -0.171 0.000 0.810 122 A HN 0.398 nan 8.150 nan 0.000 0.448 123 F N 0.074 119.869 119.950 -0.259 0.000 2.134 123 F HA -0.092 4.437 4.527 0.003 0.000 0.299 123 F C 2.762 178.500 175.800 -0.102 0.000 1.097 123 F CA 0.924 58.824 58.000 -0.168 0.000 1.264 123 F CB -0.652 38.257 39.000 -0.152 0.000 1.001 123 F HN 0.267 nan 8.300 nan 0.000 0.479 124 A N 0.428 123.288 122.820 0.068 0.000 1.877 124 A HA -0.163 4.158 4.320 0.003 0.000 0.216 124 A C 2.271 179.810 177.584 -0.075 0.000 1.186 124 A CA 1.780 53.827 52.037 0.018 0.000 0.620 124 A CB -1.145 17.884 19.000 0.049 0.000 0.822 124 A HN 0.369 nan 8.150 nan 0.000 0.443 125 I N -0.730 119.665 120.570 -0.291 0.000 2.208 125 I HA -0.250 3.921 4.170 0.003 0.000 0.245 125 I C 2.218 178.368 176.117 0.054 0.000 1.097 125 I CA 0.922 62.118 61.300 -0.174 0.000 1.363 125 I CB -0.381 37.427 38.000 -0.320 0.000 1.051 125 I HN 0.211 nan 8.210 nan 0.000 0.413 126 L N 0.744 121.963 121.223 -0.007 0.000 2.131 126 L HA -0.140 4.202 4.340 0.003 0.000 0.210 126 L C 2.638 179.599 176.870 0.151 0.000 1.092 126 L CA 1.961 56.849 54.840 0.080 0.000 0.759 126 L CB -1.376 40.637 42.059 -0.078 0.000 0.903 126 L HN 0.211 nan 8.230 nan 0.000 0.435 127 A N -1.828 121.067 122.820 0.126 0.000 1.929 127 A HA -0.251 4.071 4.320 0.003 0.000 0.216 127 A C 2.269 179.974 177.584 0.200 0.000 1.176 127 A CA 1.240 53.371 52.037 0.156 0.000 0.628 127 A CB -0.839 18.256 19.000 0.158 0.000 0.816 127 A HN 0.467 nan 8.150 nan 0.000 0.444 128 Y N 0.224 120.582 120.300 0.096 0.000 2.145 128 Y HA -0.160 4.392 4.550 0.003 0.000 0.286 128 Y C 1.828 177.805 175.900 0.127 0.000 1.145 128 Y CA 1.589 59.779 58.100 0.151 0.000 1.148 128 Y CB -0.353 38.191 38.460 0.140 0.000 0.981 128 Y HN 0.173 nan 8.280 nan 0.000 0.507 129 L N 0.169 121.341 121.223 -0.086 0.000 2.191 129 L HA -0.177 4.165 4.340 0.003 0.000 0.212 129 L C 2.336 178.947 176.870 -0.432 0.000 1.103 129 L CA 2.137 56.737 54.840 -0.400 0.000 0.769 129 L CB -1.595 40.259 42.059 -0.341 0.000 0.908 129 L HN 0.317 nan 8.230 nan 0.000 0.438 130 T N -0.702 113.883 114.554 0.052 0.000 2.737 130 T HA -0.129 4.223 4.350 0.003 0.000 0.265 130 T C 2.027 176.821 174.700 0.157 0.000 1.038 130 T CA 1.079 63.355 62.100 0.293 0.000 1.144 130 T CB -0.152 68.882 68.868 0.278 0.000 0.866 130 T HN 0.212 nan 8.240 nan 0.000 0.434 131 L N 0.500 121.801 121.223 0.131 0.000 2.109 131 L HA 0.020 4.361 4.340 0.003 0.000 0.207 131 L C 2.369 179.331 176.870 0.153 0.000 1.086 131 L CA 0.772 55.739 54.840 0.211 0.000 0.760 131 L CB -0.246 41.981 42.059 0.280 0.000 0.910 131 L HN 0.145 nan 8.230 nan 0.000 0.437 132 V N -1.051 118.836 119.914 -0.046 0.000 3.471 132 V HA -0.022 4.100 4.120 0.003 0.000 0.258 132 V C 1.521 177.661 176.094 0.076 0.000 1.192 132 V CA 0.788 63.060 62.300 -0.046 0.000 1.116 132 V CB 1.034 32.614 31.823 -0.406 0.000 0.792 132 V HN 0.311 nan 8.190 nan 0.000 0.459 133 L N -2.339 118.815 121.223 -0.114 0.000 3.031 133 L HA 0.215 4.557 4.340 0.003 0.000 0.167 133 L C 2.193 179.014 176.870 -0.083 0.000 1.203 133 L CA 0.551 55.336 54.840 -0.091 0.000 0.857 133 L CB -0.095 41.725 42.059 -0.398 0.000 1.368 133 L HN 0.173 nan 8.230 nan 0.000 0.534 134 F N 1.160 121.144 119.950 0.056 0.000 2.087 134 F HA -0.247 4.282 4.527 0.003 0.000 0.299 134 F C 2.798 178.614 175.800 0.026 0.000 1.100 134 F CA 2.019 60.035 58.000 0.026 0.000 1.226 134 F CB -1.014 37.993 39.000 0.012 0.000 0.983 134 F HN 0.127 nan 8.300 nan 0.000 0.479 135 R N 0.191 120.829 120.500 0.230 0.000 2.062 135 R HA -0.097 4.245 4.340 0.003 0.000 0.231 135 R C -0.486 175.895 176.300 0.135 0.000 1.136 135 R CA 1.451 57.654 56.100 0.171 0.000 0.948 135 R CB -1.406 29.015 30.300 0.201 0.000 0.845 135 R HN 0.147 nan 8.270 nan 0.000 0.430 136 P HA -0.151 nan 4.420 nan 0.000 0.215 136 P C 1.369 178.639 177.300 -0.050 0.000 1.157 136 P CA 1.206 64.381 63.100 0.126 0.000 0.868 136 P CB 0.021 31.802 31.700 0.136 0.000 0.788 137 V N -1.013 118.809 119.914 -0.153 0.000 2.287 137 V HA -0.284 3.838 4.120 0.003 0.000 0.248 137 V C 2.430 178.486 176.094 -0.063 0.000 1.053 137 V CA 1.985 64.158 62.300 -0.211 0.000 1.027 137 V CB -1.090 30.656 31.823 -0.128 0.000 0.646 137 V HN 0.119 nan 8.190 nan 0.000 0.447 138 M N -1.400 118.211 119.600 0.019 0.000 2.213 138 M HA -0.159 4.322 4.480 0.003 0.000 0.263 138 M C 2.048 178.374 176.300 0.043 0.000 1.062 138 M CA 1.817 57.140 55.300 0.038 0.000 1.105 138 M CB -0.216 32.418 32.600 0.057 0.000 1.385 138 M HN 0.295 nan 8.290 nan 0.000 0.417 139 M N -1.143 118.490 119.600 0.056 0.000 2.595 139 M HA 0.118 4.600 4.480 0.003 0.000 0.248 139 M C 1.085 177.486 176.300 0.168 0.000 1.119 139 M CA 0.658 56.004 55.300 0.076 0.000 1.079 139 M CB 0.232 32.792 32.600 -0.066 0.000 1.472 139 M HN 0.522 nan 8.290 nan 0.000 0.501 140 G N 1.197 110.043 108.800 0.077 0.000 2.132 140 G HA2 -0.090 3.872 3.960 0.003 0.000 0.234 140 G HA3 -0.090 3.872 3.960 0.003 0.000 0.234 140 G C -0.075 174.807 174.900 -0.030 0.000 0.989 140 G CA 0.034 45.144 45.100 0.018 0.000 0.676 140 G HN 0.784 nan 8.290 nan 0.000 0.522 141 A N -1.865 120.928 122.820 -0.046 0.000 2.565 141 A HA 0.574 4.896 4.320 0.003 0.000 0.298 141 A C 0.200 177.701 177.584 -0.139 0.000 1.062 141 A CA 0.227 52.171 52.037 -0.155 0.000 0.723 141 A CB -0.015 18.876 19.000 -0.181 0.000 1.282 141 A HN 0.693 nan 8.150 nan 0.000 0.400 142 W N 1.829 123.123 121.300 -0.010 0.000 2.421 142 W HA 0.068 4.730 4.660 0.003 0.000 0.270 142 W C 2.077 178.451 176.519 -0.243 0.000 1.233 142 W CA 1.216 58.514 57.345 -0.079 0.000 1.226 142 W CB 0.219 29.634 29.460 -0.074 0.000 1.121 142 W HN 0.935 nan 8.180 nan 0.000 0.579 143 G N -0.274 108.495 108.800 -0.052 0.000 2.462 143 G HA2 -0.307 3.654 3.960 0.003 0.000 0.220 143 G HA3 -0.307 3.654 3.960 0.003 0.000 0.220 143 G C 0.919 175.761 174.900 -0.096 0.000 1.121 143 G CA 0.725 45.720 45.100 -0.174 0.000 0.758 143 G HN 0.279 nan 8.290 nan 0.000 0.559 144 Y N 1.172 121.532 120.300 0.099 0.000 2.616 144 Y HA 0.426 4.978 4.550 0.003 0.000 0.296 144 Y C 2.060 178.147 175.900 0.313 0.000 1.154 144 Y CA -0.670 57.564 58.100 0.224 0.000 1.325 144 Y CB -0.489 38.088 38.460 0.195 0.000 1.007 144 Y HN 0.273 nan 8.280 nan 0.000 0.542 145 A N 0.486 123.422 122.820 0.192 0.000 2.280 145 A HA 0.446 4.767 4.320 0.003 0.000 0.268 145 A C -0.234 177.149 177.584 -0.336 0.000 1.111 145 A CA -0.498 51.536 52.037 -0.006 0.000 0.814 145 A CB -0.255 18.679 19.000 -0.109 0.000 1.093 145 A HN 0.261 nan 8.150 nan 0.000 0.498 146 F N -0.567 118.892 119.950 -0.818 0.000 2.397 146 F HA 0.724 5.252 4.527 0.002 0.000 0.331 146 F C -2.474 172.974 175.800 -0.587 0.000 1.090 146 F CA -3.280 53.985 58.000 -1.225 0.000 1.065 146 F CB 0.590 38.589 39.000 -1.669 0.000 1.184 146 F HN 0.289 nan 8.300 nan 0.000 0.499 147 P HA 0.091 nan 4.420 nan 0.000 0.277 147 P C -1.558 175.619 177.300 -0.205 0.000 1.240 147 P CA -0.137 62.679 63.100 -0.473 0.000 0.798 147 P CB 0.681 32.023 31.700 -0.596 0.000 0.979 148 Y N 0.983 121.262 120.300 -0.036 0.000 2.650 148 Y HA 0.555 5.107 4.550 0.003 0.000 0.343 148 Y C 1.303 177.182 175.900 -0.035 0.000 1.078 148 Y CA -0.293 57.799 58.100 -0.013 0.000 1.356 148 Y CB 0.033 38.469 38.460 -0.040 0.000 1.204 148 Y HN 0.484 nan 8.280 nan 0.000 0.508 149 G N 1.943 110.840 108.800 0.162 0.000 2.768 149 G HA2 0.344 4.306 3.960 0.003 0.000 0.297 149 G HA3 0.344 4.306 3.960 0.003 0.000 0.297 149 G C 0.335 175.376 174.900 0.235 0.000 1.430 149 G CA -0.747 44.438 45.100 0.142 0.000 1.030 149 G HN 0.501 nan 8.290 nan 0.000 0.553 150 I N -0.108 120.538 120.570 0.126 0.000 2.113 150 I HA -0.244 3.928 4.170 0.003 0.000 0.242 150 I C 1.952 178.019 176.117 -0.084 0.000 1.064 150 I CA 1.989 63.283 61.300 -0.009 0.000 1.320 150 I CB 0.018 37.890 38.000 -0.213 0.000 1.028 150 I HN 0.654 nan 8.210 nan 0.000 0.406 151 W N 0.035 121.456 121.300 0.203 0.000 2.762 151 W HA -0.019 4.642 4.660 0.002 0.000 0.265 151 W C 2.798 179.399 176.519 0.137 0.000 1.263 151 W CA 0.849 58.270 57.345 0.126 0.000 1.411 151 W CB -0.540 28.979 29.460 0.099 0.000 1.065 151 W HN 0.106 nan 8.180 nan 0.000 0.609 152 T N -1.978 112.795 114.554 0.365 0.000 2.915 152 T HA -0.273 4.079 4.350 0.003 0.000 0.269 152 T C 1.659 176.556 174.700 0.329 0.000 1.071 152 T CA 1.682 63.962 62.100 0.300 0.000 1.132 152 T CB -0.761 68.199 68.868 0.153 0.000 0.878 152 T HN 0.373 nan 8.240 nan 0.000 0.479 153 H N 1.367 120.567 119.070 0.216 0.000 2.502 153 H HA 0.185 4.742 4.556 0.002 0.000 0.283 153 H C 2.018 177.515 175.328 0.282 0.000 1.015 153 H CA 0.522 56.730 56.048 0.267 0.000 1.298 153 H CB -0.580 29.325 29.762 0.238 0.000 1.411 153 H HN 0.347 nan 8.280 nan 0.000 0.556 154 L N 0.746 121.849 121.223 -0.200 0.000 2.109 154 L HA -0.106 4.236 4.340 0.003 0.000 0.207 154 L C 2.039 178.973 176.870 0.108 0.000 1.086 154 L CA 1.161 55.927 54.840 -0.124 0.000 0.760 154 L CB -0.320 41.703 42.059 -0.061 0.000 0.910 154 L HN 0.176 nan 8.230 nan 0.000 0.437 155 D N -0.501 120.020 120.400 0.201 0.000 2.144 155 D HA -0.228 4.414 4.640 0.003 0.000 0.200 155 D C 1.797 178.231 176.300 0.223 0.000 0.978 155 D CA 1.136 55.261 54.000 0.210 0.000 0.833 155 D CB -0.126 40.817 40.800 0.239 0.000 0.961 155 D HN 0.424 nan 8.370 nan 0.000 0.470 156 W N 1.778 123.151 121.300 0.123 0.000 2.355 156 W HA -0.214 4.447 4.660 0.003 0.000 0.309 156 W C 2.085 178.641 176.519 0.062 0.000 1.206 156 W CA 1.151 58.575 57.345 0.132 0.000 1.284 156 W CB -0.354 29.229 29.460 0.206 0.000 1.145 156 W HN -0.263 nan 8.180 nan 0.000 0.502 157 V N 0.240 120.283 119.914 0.214 0.000 2.332 157 V HA -0.343 3.779 4.120 0.003 0.000 0.248 157 V C 2.507 178.440 176.094 -0.269 0.000 1.055 157 V CA 2.215 64.456 62.300 -0.100 0.000 1.038 157 V CB -1.427 30.430 31.823 0.057 0.000 0.651 157 V HN 0.350 nan 8.190 nan 0.000 0.450 158 S N 0.172 115.811 115.700 -0.102 0.000 2.348 158 S HA -0.208 4.264 4.470 0.003 0.000 0.221 158 S C 1.951 176.526 174.600 -0.041 0.000 1.033 158 S CA 1.823 59.988 58.200 -0.058 0.000 1.010 158 S CB -0.448 62.813 63.200 0.101 0.000 0.891 158 S HN 0.671 nan 8.310 nan 0.000 0.442 159 N N 0.724 119.399 118.700 -0.041 0.000 2.120 159 N HA -0.074 4.667 4.740 0.003 0.000 0.188 159 N C 1.810 177.218 175.510 -0.169 0.000 1.024 159 N CA 1.853 54.878 53.050 -0.041 0.000 0.852 159 N CB -1.081 37.389 38.487 -0.028 0.000 1.003 159 N HN 0.460 nan 8.380 nan 0.000 0.424 160 T N 0.362 114.661 114.554 -0.424 0.000 2.737 160 T HA -0.062 4.289 4.350 0.003 0.000 0.265 160 T C 2.004 176.501 174.700 -0.339 0.000 1.038 160 T CA 1.379 63.188 62.100 -0.485 0.000 1.144 160 T CB -0.746 67.494 68.868 -1.047 0.000 0.866 160 T HN 0.370 nan 8.240 nan 0.000 0.434 161 G N 0.417 108.891 108.800 -0.544 0.000 2.491 161 G HA2 -0.234 3.728 3.960 0.003 0.000 0.218 161 G HA3 -0.234 3.728 3.960 0.003 0.000 0.218 161 G C 1.152 175.946 174.900 -0.176 0.000 1.180 161 G CA 0.652 45.369 45.100 -0.639 0.000 0.774 161 G HN 0.491 nan 8.290 nan 0.000 0.562 162 Y N 1.279 121.558 120.300 -0.036 0.000 2.616 162 Y HA 0.054 4.606 4.550 0.002 0.000 0.296 162 Y C 3.063 178.965 175.900 0.004 0.000 1.154 162 Y CA 0.958 59.076 58.100 0.030 0.000 1.325 162 Y CB -0.459 37.997 38.460 -0.007 0.000 1.007 162 Y HN 0.110 nan 8.280 nan 0.000 0.542 163 T N -1.173 113.401 114.554 0.034 0.000 2.962 163 T HA -0.176 4.176 4.350 0.003 0.000 0.270 163 T C 0.363 174.817 174.700 -0.410 0.000 1.088 163 T CA 1.355 63.307 62.100 -0.246 0.000 1.127 163 T CB -0.349 68.243 68.868 -0.460 0.000 0.883 163 T HN 0.364 nan 8.240 nan 0.000 0.493 164 Y N 0.465 120.916 120.300 0.251 0.000 2.720 164 Y HA 0.484 5.035 4.550 0.003 0.000 0.268 164 Y C 1.463 177.593 175.900 0.384 0.000 1.142 164 Y CA -0.402 57.899 58.100 0.335 0.000 1.193 164 Y CB 0.057 38.822 38.460 0.507 0.000 1.176 164 Y HN 0.278 nan 8.280 nan 0.000 0.542 165 G N 1.239 110.273 108.800 0.390 0.000 2.498 165 G HA2 -0.333 3.628 3.960 0.003 0.000 0.245 165 G HA3 -0.333 3.628 3.960 0.003 0.000 0.245 165 G C -0.545 174.611 174.900 0.427 0.000 1.204 165 G CA -0.376 44.955 45.100 0.385 0.000 0.933 165 G HN 0.359 nan 8.290 nan 0.000 0.574 166 N N 0.908 119.852 118.700 0.407 0.000 2.411 166 N HA 0.394 5.136 4.740 0.003 0.000 0.259 166 N C 0.897 176.567 175.510 0.268 0.000 1.103 166 N CA -0.409 52.803 53.050 0.270 0.000 0.954 166 N CB 0.314 38.990 38.487 0.314 0.000 1.085 166 N HN 0.431 nan 8.380 nan 0.000 0.485 167 F N 3.242 123.100 119.950 -0.154 0.000 2.408 167 F HA -0.074 4.455 4.527 0.003 0.000 0.300 167 F C 1.641 177.272 175.800 -0.281 0.000 1.090 167 F CA 1.063 58.934 58.000 -0.216 0.000 1.427 167 F CB -0.195 38.544 39.000 -0.434 0.000 1.070 167 F HN 0.749 nan 8.300 nan 0.000 0.549 168 H N -2.761 116.243 119.070 -0.110 0.000 2.426 168 H HA -0.247 4.310 4.556 0.003 0.000 0.298 168 H C 1.491 176.635 175.328 -0.308 0.000 1.107 168 H CA 1.528 57.459 56.048 -0.195 0.000 1.298 168 H CB -0.266 29.331 29.762 -0.276 0.000 1.377 168 H HN 0.244 nan 8.280 nan 0.000 0.519 169 Y N 0.600 120.938 120.300 0.063 0.000 2.632 169 Y HA -0.085 4.466 4.550 0.003 0.000 0.301 169 Y C 1.168 177.039 175.900 -0.048 0.000 1.172 169 Y CA 0.024 58.235 58.100 0.186 0.000 1.328 169 Y CB -0.220 38.461 38.460 0.368 0.000 1.016 169 Y HN 0.178 nan 8.280 nan 0.000 0.529 170 N N 2.612 120.895 118.700 -0.696 0.000 2.427 170 N HA -0.026 4.715 4.740 0.003 0.000 0.269 170 N C -1.653 173.324 175.510 -0.887 0.000 1.235 170 N CA -1.391 50.646 53.050 -1.687 0.000 0.934 170 N CB 0.992 38.194 38.487 -2.142 0.000 1.121 170 N HN 0.063 nan 8.380 nan 0.000 0.480 171 P HA -0.200 nan 4.420 nan 0.000 0.215 171 P C 0.812 177.862 177.300 -0.417 0.000 1.157 171 P CA 1.552 64.326 63.100 -0.542 0.000 0.874 171 P CB 0.120 31.203 31.700 -1.028 0.000 0.790 172 A N -0.696 121.818 122.820 -0.511 0.000 2.015 172 A HA -0.211 4.111 4.320 0.003 0.000 0.219 172 A C 2.429 179.912 177.584 -0.168 0.000 1.163 172 A CA 1.307 53.194 52.037 -0.250 0.000 0.646 172 A CB -1.828 17.064 19.000 -0.179 0.000 0.806 172 A HN 0.266 nan 8.150 nan 0.000 0.448 173 H N -0.565 118.281 119.070 -0.374 0.000 2.389 173 H HA -0.009 4.549 4.556 0.003 0.000 0.299 173 H C 1.962 177.179 175.328 -0.186 0.000 1.081 173 H CA 1.815 57.716 56.048 -0.245 0.000 1.345 173 H CB -0.087 29.442 29.762 -0.387 0.000 1.393 173 H HN 0.478 nan 8.280 nan 0.000 0.520 174 M N 0.040 119.545 119.600 -0.158 0.000 2.086 174 M HA -0.164 4.317 4.480 0.003 0.000 0.261 174 M C 2.557 178.711 176.300 -0.243 0.000 1.067 174 M CA 1.462 56.654 55.300 -0.181 0.000 1.116 174 M CB -0.153 32.386 32.600 -0.102 0.000 1.348 174 M HN 0.209 nan 8.290 nan 0.000 0.407 175 I N 0.015 120.429 120.570 -0.260 0.000 2.226 175 I HA -0.252 3.920 4.170 0.003 0.000 0.245 175 I C 2.697 178.687 176.117 -0.211 0.000 1.100 175 I CA 1.167 62.254 61.300 -0.356 0.000 1.374 175 I CB -0.581 37.049 38.000 -0.617 0.000 1.057 175 I HN 0.261 nan 8.210 nan 0.000 0.413 176 A N 1.013 123.776 122.820 -0.094 0.000 1.933 176 A HA -0.172 4.150 4.320 0.003 0.000 0.218 176 A C 2.296 179.903 177.584 0.038 0.000 1.175 176 A CA 1.489 53.582 52.037 0.093 0.000 0.628 176 A CB -0.773 18.291 19.000 0.106 0.000 0.814 176 A HN 0.391 nan 8.150 nan 0.000 0.444 177 I N -0.321 120.127 120.570 -0.204 0.000 2.252 177 I HA -0.209 3.962 4.170 0.003 0.000 0.245 177 I C 2.652 178.471 176.117 -0.496 0.000 1.102 177 I CA 1.295 62.351 61.300 -0.408 0.000 1.385 177 I CB -0.315 37.320 38.000 -0.608 0.000 1.064 177 I HN 0.235 nan 8.210 nan 0.000 0.414 178 S N 0.832 116.307 115.700 -0.375 0.000 2.359 178 S HA -0.185 4.287 4.470 0.003 0.000 0.224 178 S C 1.854 176.286 174.600 -0.280 0.000 1.035 178 S CA 1.596 59.592 58.200 -0.341 0.000 1.018 178 S CB -0.444 62.496 63.200 -0.432 0.000 0.876 178 S HN 0.263 nan 8.310 nan 0.000 0.448 179 F N 0.572 120.431 119.950 -0.152 0.000 2.171 179 F HA 0.013 4.542 4.527 0.002 0.000 0.300 179 F C 1.914 177.630 175.800 -0.140 0.000 1.090 179 F CA 0.596 58.511 58.000 -0.142 0.000 1.293 179 F CB -0.700 38.193 39.000 -0.178 0.000 1.013 179 F HN 0.123 nan 8.300 nan 0.000 0.486 180 F N -0.994 118.993 119.950 0.060 0.000 2.134 180 F HA -0.203 4.325 4.527 0.003 0.000 0.299 180 F C 2.221 178.125 175.800 0.175 0.000 1.097 180 F CA 1.227 59.257 58.000 0.051 0.000 1.264 180 F CB -0.912 38.044 39.000 -0.073 0.000 1.001 180 F HN -0.128 nan 8.300 nan 0.000 0.479 181 F N -0.009 120.056 119.950 0.192 0.000 2.128 181 F HA -0.120 4.409 4.527 0.002 0.000 0.295 181 F C 2.606 178.446 175.800 0.065 0.000 1.100 181 F CA 1.410 59.468 58.000 0.097 0.000 1.260 181 F CB -1.867 37.152 39.000 0.031 0.000 1.009 181 F HN -0.150 nan 8.300 nan 0.000 0.476 182 T N -0.070 114.624 114.554 0.232 0.000 2.759 182 T HA -0.258 4.093 4.350 0.003 0.000 0.269 182 T C 1.790 176.571 174.700 0.135 0.000 1.042 182 T CA 1.736 63.912 62.100 0.127 0.000 1.140 182 T CB -0.576 68.311 68.868 0.033 0.000 0.864 182 T HN 0.197 nan 8.240 nan 0.000 0.455 183 N N 1.324 120.118 118.700 0.156 0.000 2.084 183 N HA -0.060 4.681 4.740 0.003 0.000 0.190 183 N C 1.953 177.545 175.510 0.136 0.000 1.030 183 N CA 1.482 54.609 53.050 0.128 0.000 0.849 183 N CB -0.446 38.105 38.487 0.108 0.000 1.012 183 N HN 0.349 nan 8.380 nan 0.000 0.423 184 A N 0.325 123.254 122.820 0.181 0.000 1.933 184 A HA -0.086 4.236 4.320 0.003 0.000 0.218 184 A C 2.133 179.787 177.584 0.117 0.000 1.175 184 A CA 1.398 53.528 52.037 0.154 0.000 0.628 184 A CB -0.941 18.165 19.000 0.177 0.000 0.814 184 A HN 0.444 nan 8.150 nan 0.000 0.444 185 L N -0.035 121.259 121.223 0.118 0.000 1.989 185 L HA -0.093 4.248 4.340 0.003 0.000 0.211 185 L C 2.561 179.496 176.870 0.107 0.000 1.071 185 L CA 2.547 57.447 54.840 0.100 0.000 0.749 185 L CB -1.027 41.090 42.059 0.096 0.000 0.890 185 L HN 0.309 nan 8.230 nan 0.000 0.431 186 A N -0.717 122.162 122.820 0.098 0.000 1.933 186 A HA -0.170 4.152 4.320 0.003 0.000 0.218 186 A C 2.262 179.896 177.584 0.084 0.000 1.175 186 A CA 1.822 53.905 52.037 0.076 0.000 0.628 186 A CB -1.003 18.021 19.000 0.040 0.000 0.814 186 A HN 0.523 nan 8.150 nan 0.000 0.444 187 L N -0.348 120.929 121.223 0.090 0.000 2.046 187 L HA -0.048 4.294 4.340 0.003 0.000 0.208 187 L C 2.691 179.626 176.870 0.108 0.000 1.077 187 L CA 2.074 56.976 54.840 0.104 0.000 0.747 187 L CB -0.684 41.433 42.059 0.097 0.000 0.896 187 L HN 0.340 nan 8.230 nan 0.000 0.432 188 A N -1.002 121.876 122.820 0.096 0.000 1.898 188 A HA -0.142 4.179 4.320 0.003 0.000 0.216 188 A C 2.137 179.780 177.584 0.099 0.000 1.181 188 A CA 1.674 53.761 52.037 0.083 0.000 0.620 188 A CB -0.820 18.226 19.000 0.076 0.000 0.819 188 A HN 0.381 nan 8.150 nan 0.000 0.442 189 L N -0.664 120.641 121.223 0.137 0.000 1.989 189 L HA -0.170 4.172 4.340 0.003 0.000 0.211 189 L C 2.404 179.352 176.870 0.129 0.000 1.071 189 L CA 2.538 57.495 54.840 0.195 0.000 0.749 189 L CB -1.380 40.826 42.059 0.244 0.000 0.890 189 L HN 0.679 nan 8.230 nan 0.000 0.431 190 H N -0.822 118.234 119.070 -0.024 0.000 2.290 190 H HA -0.126 4.432 4.556 0.003 0.000 0.298 190 H C 2.060 177.365 175.328 -0.039 0.000 1.087 190 H CA 1.968 57.965 56.048 -0.084 0.000 1.291 190 H CB -0.648 29.032 29.762 -0.137 0.000 1.369 190 H HN 0.305 nan 8.280 nan 0.000 0.492 191 G N -0.070 108.653 108.800 -0.128 0.000 2.446 191 G HA2 -0.297 3.664 3.960 0.003 0.000 0.217 191 G HA3 -0.297 3.664 3.960 0.003 0.000 0.217 191 G C 1.955 176.773 174.900 -0.137 0.000 1.168 191 G CA 1.410 46.409 45.100 -0.169 0.000 0.771 191 G HN 0.663 nan 8.290 nan 0.000 0.551 192 A N 0.302 123.087 122.820 -0.058 0.000 1.908 192 A HA 0.029 4.350 4.320 0.003 0.000 0.218 192 A C 2.377 179.909 177.584 -0.086 0.000 1.181 192 A CA 1.791 53.800 52.037 -0.046 0.000 0.627 192 A CB -0.503 18.506 19.000 0.015 0.000 0.818 192 A HN 0.431 nan 8.150 nan 0.000 0.445 193 L N 0.043 121.227 121.223 -0.065 0.000 1.970 193 L HA -0.139 4.202 4.340 0.003 0.000 0.212 193 L C 2.477 179.272 176.870 -0.126 0.000 1.071 193 L CA 2.185 56.980 54.840 -0.075 0.000 0.751 193 L CB -0.720 41.347 42.059 0.013 0.000 0.889 193 L HN 0.179 nan 8.230 nan 0.000 0.432 194 V N -0.595 119.211 119.914 -0.180 0.000 2.287 194 V HA -0.317 3.805 4.120 0.003 0.000 0.248 194 V C 2.574 178.595 176.094 -0.121 0.000 1.053 194 V CA 1.770 63.975 62.300 -0.157 0.000 1.027 194 V CB -0.736 30.950 31.823 -0.229 0.000 0.646 194 V HN 0.380 nan 8.190 nan 0.000 0.447 195 L N 1.065 122.212 121.223 -0.126 0.000 2.042 195 L HA -0.157 4.185 4.340 0.003 0.000 0.210 195 L C 2.739 179.547 176.870 -0.103 0.000 1.076 195 L CA 2.447 57.228 54.840 -0.097 0.000 0.749 195 L CB -1.065 40.943 42.059 -0.084 0.000 0.893 195 L HN 0.600 nan 8.230 nan 0.000 0.432 196 S N -1.540 114.081 115.700 -0.132 0.000 2.453 196 S HA -0.033 4.439 4.470 0.003 0.000 0.231 196 S C 1.955 176.463 174.600 -0.154 0.000 1.005 196 S CA 0.693 58.796 58.200 -0.162 0.000 0.949 196 S CB -0.307 62.738 63.200 -0.259 0.000 0.774 196 S HN 0.320 nan 8.310 nan 0.000 0.510 197 A N 1.363 124.107 122.820 -0.127 0.000 1.943 197 A HA 0.680 5.002 4.320 0.003 0.000 0.213 197 A C 2.369 179.894 177.584 -0.098 0.000 1.181 197 A CA 0.829 52.800 52.037 -0.109 0.000 0.653 197 A CB -1.067 17.896 19.000 -0.062 0.000 0.833 197 A HN 0.781 nan 8.150 nan 0.000 0.451 198 A N -0.365 122.406 122.820 -0.081 0.000 2.067 198 A HA 0.053 4.374 4.320 0.003 0.000 0.217 198 A C 0.831 178.375 177.584 -0.066 0.000 1.156 198 A CA 0.633 52.630 52.037 -0.066 0.000 0.683 198 A CB -0.144 18.823 19.000 -0.055 0.000 0.808 198 A HN 0.454 nan 8.150 nan 0.000 0.455 199 N N 0.961 119.616 118.700 -0.074 0.000 2.813 199 N HA 0.217 4.958 4.740 0.003 0.000 0.282 199 N C -2.894 172.570 175.510 -0.077 0.000 1.748 199 N CA -0.810 52.201 53.050 -0.066 0.000 0.860 199 N CB 1.174 39.627 38.487 -0.058 0.000 1.204 199 N HN 0.375 nan 8.380 nan 0.000 0.490 200 P HA 0.061 nan 4.420 nan 0.000 0.282 200 P C -0.072 177.186 177.300 -0.069 0.000 1.286 200 P CA -0.125 62.919 63.100 -0.094 0.000 0.777 200 P CB 1.159 32.791 31.700 -0.114 0.000 1.184 201 E N -0.104 120.058 120.200 -0.063 0.000 2.452 201 E HA -0.026 4.326 4.350 0.003 0.000 0.261 201 E C 0.456 177.032 176.600 -0.039 0.000 0.987 201 E CA 0.020 56.394 56.400 -0.044 0.000 0.926 201 E CB 0.213 29.891 29.700 -0.036 0.000 0.934 201 E HN 0.274 nan 8.360 nan 0.000 0.452 202 K N 1.185 121.566 120.400 -0.031 0.000 2.513 202 K HA -0.164 4.158 4.320 0.003 0.000 0.275 202 K C 0.808 177.393 176.600 -0.024 0.000 1.025 202 K CA 1.203 57.474 56.287 -0.026 0.000 1.125 202 K CB -0.152 32.336 32.500 -0.020 0.000 0.843 202 K HN 0.812 nan 8.250 nan 0.000 0.486 203 G N 2.886 111.671 108.800 -0.024 0.000 2.157 203 G HA2 -0.263 3.698 3.960 0.003 0.000 0.248 203 G HA3 -0.263 3.698 3.960 0.003 0.000 0.248 203 G C -0.183 174.703 174.900 -0.025 0.000 0.979 203 G CA 0.362 45.449 45.100 -0.021 0.000 0.650 203 G HN 0.586 nan 8.290 nan 0.000 0.529 204 K N 0.316 120.696 120.400 -0.034 0.000 2.185 204 K HA 0.500 4.822 4.320 0.003 0.000 0.240 204 K C 0.244 176.815 176.600 -0.049 0.000 0.983 204 K CA -0.759 55.503 56.287 -0.042 0.000 0.873 204 K CB 1.326 33.792 32.500 -0.055 0.000 1.118 204 K HN 0.351 nan 8.250 nan 0.000 0.441 205 E N 1.477 121.645 120.200 -0.053 0.000 2.373 205 E HA 0.106 4.457 4.350 0.003 0.000 0.263 205 E C -0.192 176.358 176.600 -0.084 0.000 1.073 205 E CA -0.248 56.120 56.400 -0.052 0.000 0.894 205 E CB 0.691 30.369 29.700 -0.036 0.000 1.008 205 E HN 0.270 nan 8.360 nan 0.000 0.420 206 M N 2.351 121.910 119.600 -0.070 0.000 2.245 206 M HA -0.020 4.462 4.480 0.003 0.000 0.335 206 M C 0.480 176.703 176.300 -0.128 0.000 1.155 206 M CA 0.298 55.547 55.300 -0.085 0.000 1.055 206 M CB 0.114 32.682 32.600 -0.054 0.000 1.670 206 M HN 0.212 nan 8.290 nan 0.000 0.447 207 R N 1.095 121.481 120.500 -0.191 0.000 2.652 207 R HA 0.466 4.807 4.340 0.003 0.000 0.271 207 R C 0.311 176.595 176.300 -0.026 0.000 1.129 207 R CA -0.386 55.513 56.100 -0.336 0.000 1.200 207 R CB -0.122 29.916 30.300 -0.437 0.000 1.146 207 R HN 0.824 nan 8.270 nan 0.000 0.581 208 T N -3.609 111.111 114.554 0.277 0.000 2.910 208 T HA 0.407 4.758 4.350 0.003 0.000 0.287 208 T C -2.026 172.783 174.700 0.182 0.000 1.050 208 T CA -2.004 60.227 62.100 0.218 0.000 1.011 208 T CB 1.977 70.973 68.868 0.213 0.000 1.195 208 T HN 0.106 nan 8.240 nan 0.000 0.540 209 P HA -0.066 nan 4.420 nan 0.000 0.218 209 P C 1.021 178.353 177.300 0.055 0.000 1.146 209 P CA 1.016 64.155 63.100 0.064 0.000 0.813 209 P CB 0.006 31.728 31.700 0.036 0.000 0.778 210 D N -1.978 118.435 120.400 0.022 0.000 2.178 210 D HA -0.162 4.479 4.640 0.003 0.000 0.202 210 D C 1.748 178.005 176.300 -0.071 0.000 0.974 210 D CA 1.013 54.980 54.000 -0.056 0.000 0.841 210 D CB -0.308 40.411 40.800 -0.134 0.000 0.953 210 D HN 0.402 nan 8.370 nan 0.000 0.478 211 H N 1.171 120.268 119.070 0.046 0.000 2.357 211 H HA -0.017 4.540 4.556 0.003 0.000 0.301 211 H C 1.959 177.359 175.328 0.120 0.000 1.082 211 H CA 0.782 56.871 56.048 0.069 0.000 1.342 211 H CB 0.211 29.996 29.762 0.038 0.000 1.389 211 H HN 0.337 nan 8.280 nan 0.000 0.511 212 E N 0.723 121.052 120.200 0.215 0.000 2.051 212 E HA -0.144 4.207 4.350 0.003 0.000 0.192 212 E C 2.040 178.775 176.600 0.225 0.000 0.991 212 E CA 0.678 57.200 56.400 0.202 0.000 0.799 212 E CB 0.070 29.836 29.700 0.110 0.000 0.748 212 E HN 0.397 nan 8.360 nan 0.000 0.449 213 N N 0.265 119.036 118.700 0.119 0.000 2.120 213 N HA -0.098 4.643 4.740 0.003 0.000 0.188 213 N C 1.908 177.477 175.510 0.098 0.000 1.024 213 N CA 1.439 54.532 53.050 0.072 0.000 0.852 213 N CB -0.513 37.977 38.487 0.005 0.000 1.003 213 N HN 0.118 nan 8.380 nan 0.000 0.424 214 T N 1.103 115.715 114.554 0.097 0.000 2.777 214 T HA -0.098 4.253 4.350 0.003 0.000 0.266 214 T C 1.657 176.432 174.700 0.125 0.000 1.040 214 T CA 0.636 62.783 62.100 0.079 0.000 1.141 214 T CB -0.462 68.435 68.868 0.047 0.000 0.868 214 T HN 0.180 nan 8.240 nan 0.000 0.444 215 F N 1.279 121.280 119.950 0.086 0.000 2.043 215 F HA -0.108 4.421 4.527 0.003 0.000 0.297 215 F C 1.822 177.656 175.800 0.058 0.000 1.121 215 F CA 1.187 59.237 58.000 0.083 0.000 1.199 215 F CB -0.623 38.456 39.000 0.132 0.000 0.968 215 F HN 0.084 nan 8.300 nan 0.000 0.478 216 F N 0.264 120.146 119.950 -0.113 0.000 2.259 216 F HA -0.035 4.494 4.527 0.002 0.000 0.298 216 F C 2.569 178.267 175.800 -0.170 0.000 1.088 216 F CA 1.280 59.152 58.000 -0.213 0.000 1.358 216 F CB -0.496 38.485 39.000 -0.032 0.000 1.040 216 F HN -0.155 nan 8.300 nan 0.000 0.505 217 R N 0.475 120.994 120.500 0.031 0.000 2.066 217 R HA -0.138 4.203 4.340 0.003 0.000 0.232 217 R C 1.968 178.227 176.300 -0.070 0.000 1.131 217 R CA 1.754 57.854 56.100 0.001 0.000 0.955 217 R CB -0.575 29.730 30.300 0.007 0.000 0.851 217 R HN 0.055 nan 8.270 nan 0.000 0.432 218 D N -0.086 120.247 120.400 -0.111 0.000 2.149 218 D HA -0.169 4.473 4.640 0.003 0.000 0.198 218 D C 1.712 177.875 176.300 -0.228 0.000 0.990 218 D CA 0.959 54.875 54.000 -0.140 0.000 0.839 218 D CB -0.104 40.621 40.800 -0.125 0.000 0.948 218 D HN 0.099 nan 8.370 nan 0.000 0.460 219 L N 0.133 121.109 121.223 -0.413 0.000 2.044 219 L HA -0.086 4.256 4.340 0.003 0.000 0.205 219 L C 1.921 178.596 176.870 -0.325 0.000 1.075 219 L CA 1.378 55.920 54.840 -0.497 0.000 0.747 219 L CB 0.004 41.492 42.059 -0.953 0.000 0.903 219 L HN 0.074 nan 8.230 nan 0.000 0.435 220 V N -4.829 114.938 119.914 -0.246 0.000 3.398 220 V HA 0.607 4.728 4.120 0.003 0.000 0.298 220 V C 1.109 177.209 176.094 0.011 0.000 1.496 220 V CA 0.238 62.480 62.300 -0.096 0.000 1.044 220 V CB -0.134 31.664 31.823 -0.042 0.000 0.880 220 V HN 0.495 nan 8.190 nan 0.000 0.443 221 G N -0.173 108.636 108.800 0.015 0.000 2.132 221 G HA2 -0.282 3.679 3.960 0.003 0.000 0.234 221 G HA3 -0.282 3.679 3.960 0.003 0.000 0.234 221 G C -0.412 174.605 174.900 0.195 0.000 0.989 221 G CA 0.584 45.726 45.100 0.070 0.000 0.676 221 G HN 1.487 nan 8.290 nan 0.000 0.522 222 Y N -0.339 119.992 120.300 0.053 0.000 2.565 222 Y HA 0.595 5.147 4.550 0.003 0.000 0.330 222 Y C -0.961 175.029 175.900 0.150 0.000 1.150 222 Y CA -0.546 57.603 58.100 0.082 0.000 1.055 222 Y CB 1.506 40.007 38.460 0.069 0.000 1.337 222 Y HN 0.664 nan 8.280 nan 0.000 0.457 223 S N 5.926 121.103 115.700 -0.872 0.000 2.557 223 S HA 0.457 4.928 4.470 0.003 0.000 0.291 223 S C -0.050 173.915 174.600 -1.058 0.000 1.116 223 S CA -0.636 57.187 58.200 -0.629 0.000 0.992 223 S CB 1.112 64.152 63.200 -0.266 0.000 1.028 223 S HN 0.855 nan 8.310 nan 0.000 0.484 224 I N 4.009 124.215 120.570 -0.606 0.000 3.226 224 I HA 0.323 4.495 4.170 0.003 0.000 0.277 224 I C 0.886 176.903 176.117 -0.166 0.000 1.243 224 I CA 1.216 62.345 61.300 -0.286 0.000 1.459 224 I CB -0.195 37.798 38.000 -0.012 0.000 1.093 224 I HN 1.027 nan 8.210 nan 0.000 0.453 225 G N -0.036 108.657 108.800 -0.178 0.000 2.699 225 G HA2 -0.272 3.689 3.960 0.003 0.000 0.686 225 G HA3 -0.272 3.689 3.960 0.003 0.000 0.686 225 G C 0.297 175.165 174.900 -0.054 0.000 1.301 225 G CA -0.103 44.941 45.100 -0.092 0.000 0.816 225 G HN 0.121 nan 8.290 nan 0.000 0.595 226 T N -0.395 114.159 114.554 0.001 0.000 2.746 226 T HA -0.120 4.232 4.350 0.003 0.000 0.267 226 T C 2.577 177.360 174.700 0.139 0.000 1.039 226 T CA 2.542 64.689 62.100 0.077 0.000 1.142 226 T CB -0.279 68.651 68.868 0.104 0.000 0.866 226 T HN 0.989 nan 8.240 nan 0.000 0.444 227 L N 0.924 122.190 121.223 0.071 0.000 2.093 227 L HA 0.270 4.612 4.340 0.003 0.000 0.208 227 L C 2.607 179.501 176.870 0.040 0.000 1.085 227 L CA 2.042 56.921 54.840 0.064 0.000 0.755 227 L CB -1.225 40.843 42.059 0.014 0.000 0.904 227 L HN 0.373 nan 8.230 nan 0.000 0.435 228 G N -0.529 108.272 108.800 0.002 0.000 2.422 228 G HA2 -0.289 3.672 3.960 0.003 0.000 0.218 228 G HA3 -0.289 3.672 3.960 0.003 0.000 0.218 228 G C 1.602 176.460 174.900 -0.071 0.000 1.146 228 G CA 0.896 45.986 45.100 -0.016 0.000 0.769 228 G HN 0.401 nan 8.290 nan 0.000 0.547 229 I N 0.485 120.959 120.570 -0.161 0.000 2.286 229 I HA -0.080 4.091 4.170 0.003 0.000 0.248 229 I C 2.396 178.251 176.117 -0.436 0.000 1.115 229 I CA 1.316 62.417 61.300 -0.331 0.000 1.392 229 I CB -0.376 37.328 38.000 -0.494 0.000 1.065 229 I HN 0.286 nan 8.210 nan 0.000 0.418 230 H N -0.859 118.064 119.070 -0.244 0.000 2.428 230 H HA 0.019 4.576 4.556 0.002 0.000 0.296 230 H C 2.315 177.563 175.328 -0.133 0.000 1.062 230 H CA 1.197 57.116 56.048 -0.216 0.000 1.350 230 H CB -0.061 29.596 29.762 -0.175 0.000 1.403 230 H HN 0.176 nan 8.280 nan 0.000 0.533 231 R N 0.109 120.608 120.500 -0.002 0.000 2.075 231 R HA -0.086 4.256 4.340 0.003 0.000 0.232 231 R C 1.960 178.245 176.300 -0.025 0.000 1.126 231 R CA 0.771 56.867 56.100 -0.007 0.000 0.963 231 R CB -0.263 30.037 30.300 -0.000 0.000 0.858 231 R HN 0.218 nan 8.270 nan 0.000 0.435 232 L N -0.194 121.002 121.223 -0.045 0.000 2.027 232 L HA 0.046 4.388 4.340 0.003 0.000 0.206 232 L C 2.062 178.908 176.870 -0.040 0.000 1.074 232 L CA 2.282 57.103 54.840 -0.031 0.000 0.745 232 L CB -1.075 40.964 42.059 -0.034 0.000 0.898 232 L HN 0.252 nan 8.230 nan 0.000 0.433 233 G N -0.243 108.507 108.800 -0.083 0.000 2.476 233 G HA2 -0.324 3.637 3.960 0.003 0.000 0.218 233 G HA3 -0.324 3.637 3.960 0.003 0.000 0.218 233 G C 1.589 176.461 174.900 -0.046 0.000 1.164 233 G CA 1.134 46.194 45.100 -0.066 0.000 0.768 233 G HN 0.417 nan 8.290 nan 0.000 0.560 234 L N 0.128 121.325 121.223 -0.043 0.000 2.046 234 L HA 0.095 4.437 4.340 0.003 0.000 0.208 234 L C 2.464 179.268 176.870 -0.110 0.000 1.077 234 L CA 1.245 56.053 54.840 -0.054 0.000 0.747 234 L CB -0.445 41.606 42.059 -0.014 0.000 0.896 234 L HN 0.130 nan 8.230 nan 0.000 0.432 235 L N -0.799 120.371 121.223 -0.089 0.000 2.046 235 L HA -0.197 4.144 4.340 0.003 0.000 0.208 235 L C 2.476 179.244 176.870 -0.170 0.000 1.077 235 L CA 1.852 56.618 54.840 -0.123 0.000 0.747 235 L CB -0.755 41.271 42.059 -0.056 0.000 0.896 235 L HN 0.371 nan 8.230 nan 0.000 0.432 236 L N -0.576 120.603 121.223 -0.074 0.000 2.027 236 L HA -0.203 4.138 4.340 0.003 0.000 0.206 236 L C 2.747 179.526 176.870 -0.152 0.000 1.074 236 L CA 1.528 56.365 54.840 -0.004 0.000 0.745 236 L CB -0.637 41.494 42.059 0.119 0.000 0.898 236 L HN 0.354 nan 8.230 nan 0.000 0.433 237 S N -0.292 115.318 115.700 -0.150 0.000 2.383 237 S HA -0.134 4.338 4.470 0.003 0.000 0.227 237 S C 1.913 176.352 174.600 -0.268 0.000 1.026 237 S CA 0.707 58.784 58.200 -0.204 0.000 0.981 237 S CB -0.512 62.634 63.200 -0.090 0.000 0.818 237 S HN 0.155 nan 8.310 nan 0.000 0.472 238 L N 2.019 123.055 121.223 -0.312 0.000 2.109 238 L HA 0.129 4.470 4.340 0.003 0.000 0.207 238 L C 2.776 179.453 176.870 -0.323 0.000 1.086 238 L CA 1.326 55.892 54.840 -0.457 0.000 0.760 238 L CB -1.187 40.406 42.059 -0.776 0.000 0.910 238 L HN 0.299 nan 8.230 nan 0.000 0.437 239 S N -0.686 114.769 115.700 -0.409 0.000 2.383 239 S HA -0.117 4.354 4.470 0.003 0.000 0.227 239 S C 2.165 176.588 174.600 -0.295 0.000 1.026 239 S CA 0.960 58.863 58.200 -0.496 0.000 0.981 239 S CB -0.310 62.146 63.200 -1.240 0.000 0.818 239 S HN 0.501 nan 8.310 nan 0.000 0.472 240 A N 1.142 123.735 122.820 -0.379 0.000 1.908 240 A HA -0.068 4.253 4.320 0.003 0.000 0.218 240 A C 2.302 179.795 177.584 -0.151 0.000 1.181 240 A CA 1.621 53.441 52.037 -0.360 0.000 0.627 240 A CB -0.858 17.429 19.000 -1.188 0.000 0.818 240 A HN 0.358 nan 8.150 nan 0.000 0.445 241 V N -1.293 118.562 119.914 -0.099 0.000 2.453 241 V HA -0.186 3.936 4.120 0.003 0.000 0.247 241 V C 2.254 178.435 176.094 0.146 0.000 1.048 241 V CA 1.838 64.205 62.300 0.113 0.000 1.049 241 V CB -0.967 30.950 31.823 0.155 0.000 0.672 241 V HN 0.633 nan 8.190 nan 0.000 0.457 242 F N 0.673 120.625 119.950 0.003 0.000 2.134 242 F HA -0.177 4.352 4.527 0.002 0.000 0.299 242 F C 1.941 177.622 175.800 -0.198 0.000 1.097 242 F CA 1.698 59.634 58.000 -0.106 0.000 1.264 242 F CB -0.380 38.487 39.000 -0.221 0.000 1.001 242 F HN 0.154 nan 8.300 nan 0.000 0.479 243 F N -0.002 119.896 119.950 -0.087 0.000 2.558 243 F HA -0.048 4.481 4.527 0.002 0.000 0.298 243 F C 2.523 178.256 175.800 -0.112 0.000 1.119 243 F CA 1.046 58.952 58.000 -0.156 0.000 1.451 243 F CB -0.907 38.116 39.000 0.039 0.000 1.091 243 F HN -0.091 nan 8.300 nan 0.000 0.563 244 S N 0.107 115.886 115.700 0.132 0.000 2.338 244 S HA -0.148 4.324 4.470 0.003 0.000 0.218 244 S C 2.463 177.111 174.600 0.080 0.000 1.032 244 S CA 1.088 59.384 58.200 0.160 0.000 0.999 244 S CB -0.769 62.576 63.200 0.242 0.000 0.905 244 S HN 0.343 nan 8.310 nan 0.000 0.439 245 A N 1.496 124.319 122.820 0.005 0.000 1.908 245 A HA -0.118 4.204 4.320 0.003 0.000 0.218 245 A C 2.148 179.658 177.584 -0.124 0.000 1.181 245 A CA 1.647 53.665 52.037 -0.032 0.000 0.627 245 A CB -0.847 18.108 19.000 -0.076 0.000 0.818 245 A HN 0.414 nan 8.150 nan 0.000 0.445 246 L N 0.541 121.575 121.223 -0.315 0.000 2.083 246 L HA -0.197 4.144 4.340 0.003 0.000 0.209 246 L C 2.694 179.482 176.870 -0.135 0.000 1.083 246 L CA 2.459 57.106 54.840 -0.321 0.000 0.752 246 L CB -0.847 40.901 42.059 -0.519 0.000 0.899 246 L HN 0.678 nan 8.230 nan 0.000 0.433 247 C N -1.204 118.055 119.300 -0.068 0.000 2.432 247 C HA -0.073 4.388 4.460 0.003 0.000 0.280 247 C C 2.414 177.423 174.990 0.031 0.000 1.353 247 C CA 0.457 59.431 59.018 -0.075 0.000 1.766 247 C CB -0.825 26.899 27.740 -0.027 0.000 1.924 247 C HN 0.586 nan 8.230 nan 0.000 0.509 248 M N 0.266 119.930 119.600 0.107 0.000 2.357 248 M HA 0.180 4.662 4.480 0.003 0.000 0.266 248 M C 2.059 178.432 176.300 0.121 0.000 1.095 248 M CA 0.849 56.255 55.300 0.178 0.000 1.156 248 M CB -1.206 31.529 32.600 0.225 0.000 1.365 248 M HN 0.429 nan 8.290 nan 0.000 0.447 249 I N 1.776 122.386 120.570 0.066 0.000 2.454 249 I HA -0.222 3.949 4.170 0.003 0.000 0.254 249 I C 2.013 178.142 176.117 0.021 0.000 1.156 249 I CA 1.188 62.516 61.300 0.046 0.000 1.433 249 I CB -0.224 37.772 38.000 -0.007 0.000 1.082 249 I HN 0.313 nan 8.210 nan 0.000 0.432 250 I N -3.524 117.056 120.570 0.017 0.000 3.603 250 I HA 0.117 4.289 4.170 0.003 0.000 0.297 250 I C 0.358 176.495 176.117 0.033 0.000 1.269 250 I CA 0.094 61.404 61.300 0.016 0.000 1.361 250 I CB -0.844 37.173 38.000 0.028 0.000 1.063 250 I HN -0.097 nan 8.210 nan 0.000 0.448 251 T N 2.801 117.401 114.554 0.076 0.000 2.723 251 T HA 0.484 4.835 4.350 0.003 0.000 0.297 251 T C 1.039 175.675 174.700 -0.106 0.000 0.925 251 T CA 0.533 62.631 62.100 -0.004 0.000 1.030 251 T CB 0.968 69.898 68.868 0.103 0.000 0.905 251 T HN 0.677 nan 8.240 nan 0.000 0.502 252 G N 3.008 111.696 108.800 -0.188 0.000 2.175 252 G HA2 -0.322 3.640 3.960 0.003 0.000 0.244 252 G HA3 -0.322 3.640 3.960 0.003 0.000 0.244 252 G C 0.942 175.818 174.900 -0.040 0.000 0.982 252 G CA 0.812 45.901 45.100 -0.019 0.000 0.641 252 G HN 0.888 nan 8.290 nan 0.000 0.527 253 T N -1.878 112.560 114.554 -0.193 0.000 3.056 253 T HA 0.455 4.806 4.350 0.003 0.000 0.243 253 T C 2.304 176.868 174.700 -0.226 0.000 0.995 253 T CA 1.263 63.318 62.100 -0.074 0.000 1.091 253 T CB -0.158 68.695 68.868 -0.025 0.000 0.990 253 T HN 1.113 nan 8.240 nan 0.000 0.464 254 I N -4.405 115.907 120.570 -0.430 0.000 4.456 254 I HA 0.520 4.692 4.170 0.003 0.000 0.329 254 I C 0.337 176.053 176.117 -0.669 0.000 1.313 254 I CA -0.909 60.156 61.300 -0.393 0.000 1.205 254 I CB 0.709 38.648 38.000 -0.101 0.000 1.179 254 I HN 0.186 nan 8.210 nan 0.000 0.419 255 W N 1.798 122.504 121.300 -0.990 0.000 2.587 255 W HA 0.412 5.074 4.660 0.003 0.000 0.324 255 W C -1.235 174.658 176.519 -1.045 0.000 1.040 255 W CA -0.549 56.221 57.345 -0.959 0.000 1.222 255 W CB 1.954 30.759 29.460 -1.092 0.000 1.381 255 W HN -0.012 nan 8.180 nan 0.000 0.483 256 F N 1.090 120.426 119.950 -1.022 0.000 2.699 256 F HA 0.097 4.625 4.527 0.003 0.000 0.295 256 F C 1.349 176.881 175.800 -0.447 0.000 1.052 256 F CA -0.031 57.684 58.000 -0.476 0.000 1.239 256 F CB -0.338 38.455 39.000 -0.346 0.000 1.018 256 F HN 0.024 nan 8.300 nan 0.000 0.627 257 D N 0.552 120.510 120.400 -0.737 0.000 2.315 257 D HA 0.058 4.700 4.640 0.003 0.000 0.275 257 D C 0.259 176.670 176.300 0.185 0.000 1.218 257 D CA -0.017 53.814 54.000 -0.281 0.000 1.040 257 D CB -0.067 40.547 40.800 -0.310 0.000 1.123 257 D HN -0.037 nan 8.370 nan 0.000 0.541 258 Q N -0.136 119.857 119.800 0.321 0.000 2.296 258 Q HA 0.028 4.370 4.340 0.003 0.000 0.263 258 Q C 0.800 177.206 176.000 0.676 0.000 1.026 258 Q CA -0.078 56.001 55.803 0.459 0.000 0.912 258 Q CB 0.548 29.466 28.738 0.299 0.000 1.198 258 Q HN 0.517 nan 8.270 nan 0.000 0.407 259 W N 2.135 123.795 121.300 0.601 0.000 2.308 259 W HA -0.259 4.403 4.660 0.003 0.000 0.301 259 W C 2.056 178.738 176.519 0.271 0.000 1.220 259 W CA 1.133 58.577 57.345 0.166 0.000 1.240 259 W CB -0.071 29.366 29.460 -0.038 0.000 1.142 259 W HN 0.548 nan 8.180 nan 0.000 0.521 260 V N 0.891 121.076 119.914 0.452 0.000 2.453 260 V HA -0.305 3.817 4.120 0.003 0.000 0.252 260 V C 1.579 177.839 176.094 0.276 0.000 1.068 260 V CA 2.516 64.803 62.300 -0.021 0.000 1.070 260 V CB -0.482 31.027 31.823 -0.523 0.000 0.664 260 V HN 0.105 nan 8.190 nan 0.000 0.461 261 D N -1.497 119.126 120.400 0.372 0.000 2.312 261 D HA -0.153 4.489 4.640 0.003 0.000 0.211 261 D C 1.569 178.151 176.300 0.470 0.000 0.964 261 D CA 1.161 55.391 54.000 0.384 0.000 0.877 261 D CB -0.212 40.809 40.800 0.370 0.000 0.924 261 D HN 0.817 nan 8.370 nan 0.000 0.515 262 W N 0.785 122.227 121.300 0.237 0.000 2.342 262 W HA -0.199 4.462 4.660 0.003 0.000 0.297 262 W C 1.241 177.869 176.519 0.181 0.000 1.213 262 W CA 0.965 58.303 57.345 -0.010 0.000 1.251 262 W CB -0.627 28.449 29.460 -0.641 0.000 1.136 262 W HN -0.046 nan 8.180 nan 0.000 0.526 263 W N 0.870 122.330 121.300 0.266 0.000 2.632 263 W HA -0.130 4.531 4.660 0.002 0.000 0.248 263 W C 2.204 178.624 176.519 -0.165 0.000 1.259 263 W CA 0.711 58.051 57.345 -0.007 0.000 1.288 263 W CB -0.752 28.782 29.460 0.124 0.000 1.136 263 W HN -0.075 nan 8.180 nan 0.000 0.640 264 Q N 0.209 120.081 119.800 0.120 0.000 2.364 264 Q HA -0.174 4.168 4.340 0.003 0.000 0.207 264 Q C 2.102 178.092 176.000 -0.017 0.000 0.970 264 Q CA 1.396 57.239 55.803 0.066 0.000 0.888 264 Q CB -1.031 27.774 28.738 0.112 0.000 0.951 264 Q HN 0.721 nan 8.270 nan 0.000 0.469 265 W N -0.653 120.559 121.300 -0.146 0.000 2.363 265 W HA -0.168 4.494 4.660 0.002 0.000 0.296 265 W C 1.506 177.993 176.519 -0.054 0.000 1.212 265 W CA 0.428 57.667 57.345 -0.176 0.000 1.260 265 W CB -1.294 27.943 29.460 -0.372 0.000 1.131 265 W HN 0.230 nan 8.180 nan 0.000 0.530 266 W N 2.442 122.894 121.300 -1.414 0.000 2.418 266 W HA -0.100 4.561 4.660 0.003 0.000 0.292 266 W C 1.825 178.166 176.519 -0.295 0.000 1.213 266 W CA 1.772 58.409 57.345 -1.181 0.000 1.283 266 W CB -0.613 28.134 29.460 -1.189 0.000 1.119 266 W HN -0.227 nan 8.180 nan 0.000 0.542 267 V N 1.830 121.689 119.914 -0.091 0.000 2.667 267 V HA -0.181 3.941 4.120 0.003 0.000 0.252 267 V C 1.909 177.983 176.094 -0.035 0.000 1.065 267 V CA 1.534 63.806 62.300 -0.047 0.000 1.083 267 V CB -0.614 31.209 31.823 -0.000 0.000 0.692 267 V HN -0.071 nan 8.190 nan 0.000 0.468 268 K N 0.006 120.352 120.400 -0.090 0.000 2.417 268 K HA 0.231 4.553 4.320 0.003 0.000 0.196 268 K C 0.086 176.527 176.600 -0.265 0.000 1.023 268 K CA -0.342 55.880 56.287 -0.108 0.000 1.122 268 K CB -0.117 32.351 32.500 -0.053 0.000 0.850 268 K HN 0.245 nan 8.250 nan 0.000 0.521 269 L N 3.731 124.652 121.223 -0.503 0.000 2.628 269 L HA -0.028 4.313 4.340 0.003 0.000 0.274 269 L C -0.970 175.258 176.870 -1.071 0.000 1.209 269 L CA -0.792 53.398 54.840 -1.084 0.000 0.930 269 L CB 0.089 40.913 42.059 -2.058 0.000 1.183 269 L HN 0.032 nan 8.230 nan 0.000 0.492 270 P HA -0.253 nan 4.420 nan 0.000 0.218 270 P C 1.184 178.325 177.300 -0.266 0.000 1.150 270 P CA 2.024 64.913 63.100 -0.351 0.000 0.841 270 P CB -0.245 31.357 31.700 -0.164 0.000 0.784 271 W N -0.369 120.742 121.300 -0.316 0.000 2.678 271 W HA 0.074 4.735 4.660 0.003 0.000 0.256 271 W C 1.112 177.580 176.519 -0.085 0.000 1.280 271 W CA 0.325 57.522 57.345 -0.247 0.000 1.345 271 W CB -1.619 27.638 29.460 -0.338 0.000 1.118 271 W HN 0.119 nan 8.180 nan 0.000 0.629 272 W N -1.707 119.445 121.300 -0.247 0.000 1.807 272 W HA 0.653 5.314 4.660 0.003 0.000 0.251 272 W C 1.351 177.753 176.519 -0.195 0.000 0.848 272 W CA -1.159 56.101 57.345 -0.143 0.000 1.157 272 W CB -1.119 28.285 29.460 -0.094 0.000 0.992 272 W HN -0.096 nan 8.180 nan 0.000 0.506 273 A N 1.576 124.476 122.820 0.133 0.000 2.019 273 A HA -0.130 4.192 4.320 0.003 0.000 0.219 273 A C 1.417 179.016 177.584 0.025 0.000 1.164 273 A CA 1.857 53.928 52.037 0.056 0.000 0.644 273 A CB -0.724 18.245 19.000 -0.051 0.000 0.805 273 A HN 0.477 nan 8.150 nan 0.000 0.449 274 N N -1.010 117.709 118.700 0.031 0.000 2.204 274 N HA 0.306 5.048 4.740 0.003 0.000 0.219 274 N C -0.597 174.931 175.510 0.031 0.000 1.151 274 N CA -0.250 52.812 53.050 0.021 0.000 0.867 274 N CB 0.552 39.046 38.487 0.013 0.000 1.043 274 N HN 0.372 nan 8.380 nan 0.000 0.516 275 I N 3.160 123.760 120.570 0.050 0.000 2.471 275 I HA 0.148 4.320 4.170 0.003 0.000 0.286 275 I C -1.736 174.391 176.117 0.017 0.000 1.079 275 I CA -1.631 59.696 61.300 0.046 0.000 1.398 275 I CB 0.414 38.459 38.000 0.076 0.000 1.403 275 I HN -0.091 nan 8.210 nan 0.000 0.530 276 P HA 0.351 nan 4.420 nan 0.000 0.274 276 P C 0.016 177.314 177.300 -0.005 0.000 1.231 276 P CA 0.265 63.366 63.100 0.002 0.000 0.790 276 P CB 1.264 32.968 31.700 0.005 0.000 0.951 277 G N -0.504 108.289 108.800 -0.011 0.000 2.541 277 G HA2 0.421 4.382 3.960 0.003 0.000 0.686 277 G HA3 0.421 4.382 3.960 0.003 0.000 0.686 277 G C -0.081 174.801 174.900 -0.029 0.000 1.286 277 G CA 0.178 45.268 45.100 -0.016 0.000 0.894 277 G HN 1.006 nan 8.290 nan 0.000 0.575 278 G N -1.100 107.682 108.800 -0.030 0.000 2.641 278 G HA2 0.025 3.986 3.960 0.003 0.000 0.254 278 G HA3 0.025 3.986 3.960 0.003 0.000 0.254 278 G C 1.093 175.971 174.900 -0.036 0.000 1.315 278 G CA 0.493 45.569 45.100 -0.040 0.000 0.907 278 G HN 1.578 nan 8.290 nan 0.000 0.572 279 I N 0.856 121.400 120.570 -0.043 0.000 2.233 279 I HA -0.053 4.118 4.170 0.003 0.000 0.243 279 I C 2.096 178.194 176.117 -0.031 0.000 1.093 279 I CA 1.791 63.071 61.300 -0.034 0.000 1.380 279 I CB -0.941 37.038 38.000 -0.036 0.000 1.067 279 I HN 0.504 nan 8.210 nan 0.000 0.413 280 N N 0.779 119.453 118.700 -0.044 0.000 2.268 280 N HA 0.138 4.880 4.740 0.003 0.000 0.204 280 N C 0.691 176.181 175.510 -0.033 0.000 1.124 280 N CA 0.144 53.172 53.050 -0.036 0.000 0.838 280 N CB 1.193 39.653 38.487 -0.045 0.000 0.994 280 N HN 0.274 nan 8.380 nan 0.000 0.489 281 G N 0.000 108.781 108.800 -0.032 0.000 5.446 281 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 281 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 281 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925