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 1aig_1_N 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 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 0.000 177.542 177.584 -0.071 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 L N 1.171 122.332 121.223 -0.102 0.000 2.334 2 L HA 0.624 4.967 4.340 0.005 0.000 0.275 2 L C 0.259 177.008 176.870 -0.200 0.000 1.036 2 L CA -0.344 54.402 54.840 -0.156 0.000 0.807 2 L CB 1.309 43.272 42.059 -0.160 0.000 1.231 2 L HN 0.336 nan 8.230 nan 0.000 0.438 3 L N 0.635 121.673 121.223 -0.308 0.000 2.472 3 L HA 0.158 4.502 4.340 0.005 0.000 0.260 3 L C 1.519 178.123 176.870 -0.444 0.000 1.209 3 L CA 0.022 54.573 54.840 -0.483 0.000 0.817 3 L CB 0.786 42.288 42.059 -0.929 0.000 1.106 3 L HN 0.905 nan 8.230 nan 0.000 0.479 4 S N 0.083 115.535 115.700 -0.413 0.000 2.500 4 S HA -0.154 4.319 4.470 0.005 0.000 0.239 4 S C 0.980 175.563 174.600 -0.028 0.000 0.989 4 S CA 0.876 58.978 58.200 -0.164 0.000 0.951 4 S CB -0.406 62.766 63.200 -0.047 0.000 0.759 4 S HN 0.643 nan 8.310 nan 0.000 0.523 5 F N -0.251 119.714 119.950 0.025 0.000 2.746 5 F HA 0.575 5.106 4.527 0.006 0.000 0.320 5 F C 1.527 177.399 175.800 0.119 0.000 1.097 5 F CA -0.761 57.276 58.000 0.061 0.000 1.195 5 F CB -0.257 38.796 39.000 0.087 0.000 1.056 5 F HN 0.214 nan 8.300 nan 0.000 0.562 6 E N 1.654 121.853 120.200 -0.001 0.000 2.152 6 E HA -0.157 4.196 4.350 0.005 0.000 0.192 6 E C 2.344 178.987 176.600 0.072 0.000 0.983 6 E CA 0.755 57.203 56.400 0.080 0.000 0.818 6 E CB -0.081 29.518 29.700 -0.168 0.000 0.758 6 E HN 0.419 nan 8.360 nan 0.000 0.467 7 R N 1.139 121.624 120.500 -0.025 0.000 2.134 7 R HA -0.257 4.086 4.340 0.005 0.000 0.248 7 R C 2.269 178.523 176.300 -0.076 0.000 1.143 7 R CA 2.549 58.606 56.100 -0.072 0.000 0.957 7 R CB -0.319 29.945 30.300 -0.061 0.000 0.867 7 R HN 0.189 nan 8.270 nan 0.000 0.441 8 K N -1.386 118.955 120.400 -0.097 0.000 2.283 8 K HA -0.161 4.162 4.320 0.005 0.000 0.202 8 K C 1.342 177.779 176.600 -0.270 0.000 1.048 8 K CA 1.569 57.728 56.287 -0.213 0.000 0.948 8 K CB -0.206 32.099 32.500 -0.326 0.000 0.742 8 K HN 0.313 nan 8.250 nan 0.000 0.458 9 Y N 1.279 121.573 120.300 -0.010 0.000 2.490 9 Y HA 0.162 4.715 4.550 0.005 0.000 0.285 9 Y C 0.864 176.775 175.900 0.018 0.000 1.117 9 Y CA -0.171 57.938 58.100 0.014 0.000 1.262 9 Y CB 0.300 38.783 38.460 0.038 0.000 1.043 9 Y HN -0.134 nan 8.280 nan 0.000 0.553 10 R N 1.378 121.891 120.500 0.022 0.000 4.886 10 R HA 0.095 4.438 4.340 0.005 0.000 0.181 10 R C -0.368 175.984 176.300 0.086 0.000 1.989 10 R CA 0.028 56.014 56.100 -0.190 0.000 1.623 10 R CB -0.839 29.061 30.300 -0.666 0.000 1.383 10 R HN 0.077 nan 8.270 nan 0.000 0.847 11 V N 2.486 122.528 119.914 0.214 0.000 2.834 11 V HA 0.360 4.483 4.120 0.005 0.000 0.313 11 V C -1.784 174.458 176.094 0.247 0.000 1.060 11 V CA -2.406 59.998 62.300 0.173 0.000 0.989 11 V CB 2.149 34.035 31.823 0.105 0.000 1.041 11 V HN 0.330 nan 8.190 nan 0.000 0.459 12 P HA 0.461 nan 4.420 nan 0.000 0.271 12 P C -0.131 177.251 177.300 0.136 0.000 1.218 12 P CA 0.668 63.877 63.100 0.181 0.000 0.780 12 P CB 0.868 32.654 31.700 0.143 0.000 0.901 13 G N 0.318 109.192 108.800 0.123 0.000 2.497 13 G HA2 0.387 4.351 3.960 0.005 0.000 0.686 13 G HA3 0.387 4.351 3.960 0.005 0.000 0.686 13 G C 0.084 175.027 174.900 0.071 0.000 1.288 13 G CA 0.333 45.490 45.100 0.094 0.000 0.899 13 G HN 1.002 nan 8.290 nan 0.000 0.608 14 G N -1.303 107.541 108.800 0.074 0.000 2.204 14 G HA2 0.169 4.132 3.960 0.005 0.000 0.244 14 G HA3 0.169 4.132 3.960 0.005 0.000 0.244 14 G C 0.232 175.183 174.900 0.086 0.000 1.062 14 G CA 1.083 46.224 45.100 0.069 0.000 0.798 14 G HN 1.778 nan 8.290 nan 0.000 0.496 15 T N 0.724 115.349 114.554 0.118 0.000 2.767 15 T HA 0.504 4.857 4.350 0.005 0.000 0.284 15 T C 1.878 176.684 174.700 0.175 0.000 0.973 15 T CA -0.451 61.751 62.100 0.171 0.000 0.996 15 T CB 1.568 70.541 68.868 0.174 0.000 0.927 15 T HN 0.186 nan 8.240 nan 0.000 0.456 16 L N 2.949 124.316 121.223 0.241 0.000 2.072 16 L HA 0.110 4.453 4.340 0.005 0.000 0.205 16 L C 0.384 177.386 176.870 0.221 0.000 1.079 16 L CA 0.831 55.816 54.840 0.240 0.000 0.752 16 L CB 0.063 42.316 42.059 0.324 0.000 0.906 16 L HN 0.372 nan 8.230 nan 0.000 0.436 17 V N -1.409 118.650 119.914 0.241 0.000 2.760 17 V HA 0.658 4.781 4.120 0.005 0.000 0.309 17 V C 0.519 176.630 176.094 0.029 0.000 1.077 17 V CA -0.043 62.294 62.300 0.062 0.000 0.910 17 V CB 1.472 33.252 31.823 -0.072 0.000 1.008 17 V HN 0.317 nan 8.190 nan 0.000 0.424 18 G N 2.298 111.085 108.800 -0.022 0.000 2.231 18 G HA2 0.214 4.177 3.960 0.005 0.000 0.206 18 G HA3 0.214 4.177 3.960 0.005 0.000 0.206 18 G C 1.046 175.981 174.900 0.059 0.000 0.996 18 G CA 0.437 45.574 45.100 0.061 0.000 0.645 18 G HN 2.398 nan 8.290 nan 0.000 0.498 19 G N 0.988 109.824 108.800 0.061 0.000 2.547 19 G HA2 -0.065 3.898 3.960 0.005 0.000 0.271 19 G HA3 -0.065 3.898 3.960 0.005 0.000 0.271 19 G C 0.533 175.480 174.900 0.078 0.000 1.209 19 G CA 0.982 46.114 45.100 0.052 0.000 0.959 19 G HN 1.944 nan 8.290 nan 0.000 0.563 20 N N 1.061 119.796 118.700 0.058 0.000 2.314 20 N HA 0.222 4.965 4.740 0.005 0.000 0.200 20 N C 2.005 177.555 175.510 0.067 0.000 1.135 20 N CA 0.873 53.974 53.050 0.085 0.000 0.835 20 N CB 0.001 38.537 38.487 0.082 0.000 0.989 20 N HN 0.584 nan 8.380 nan 0.000 0.478 21 L N -0.966 120.243 121.223 -0.024 0.000 2.042 21 L HA -0.076 4.267 4.340 0.005 0.000 0.210 21 L C 0.741 177.470 176.870 -0.234 0.000 1.076 21 L CA 1.457 56.159 54.840 -0.229 0.000 0.749 21 L CB -0.277 41.480 42.059 -0.504 0.000 0.893 21 L HN 0.124 nan 8.230 nan 0.000 0.432 22 F N -1.567 118.438 119.950 0.091 0.000 2.661 22 F HA 0.120 4.650 4.527 0.005 0.000 0.306 22 F C 0.670 176.158 175.800 -0.520 0.000 1.094 22 F CA -0.870 57.062 58.000 -0.114 0.000 1.254 22 F CB -0.071 38.839 39.000 -0.151 0.000 1.040 22 F HN -0.090 nan 8.300 nan 0.000 0.562 23 D N 1.949 122.364 120.400 0.025 0.000 2.551 23 D HA 0.207 4.850 4.640 0.005 0.000 0.223 23 D C -0.593 175.762 176.300 0.091 0.000 1.144 23 D CA 0.287 54.297 54.000 0.015 0.000 1.025 23 D CB -0.636 40.263 40.800 0.166 0.000 1.085 23 D HN 0.136 nan 8.370 nan 0.000 0.506 24 F N -0.628 119.215 119.950 -0.179 0.000 2.741 24 F HA 0.589 5.119 4.527 0.005 0.000 0.313 24 F C -1.223 174.427 175.800 -0.250 0.000 1.153 24 F CA -1.630 56.346 58.000 -0.040 0.000 0.931 24 F CB 0.851 39.902 39.000 0.085 0.000 1.335 24 F HN -0.124 nan 8.300 nan 0.000 0.460 25 W N 1.366 122.863 121.300 0.327 0.000 2.496 25 W HA 0.665 5.328 4.660 0.005 0.000 0.327 25 W C -1.249 175.431 176.519 0.270 0.000 1.086 25 W CA -1.122 56.367 57.345 0.240 0.000 1.222 25 W CB 2.148 31.744 29.460 0.226 0.000 1.304 25 W HN 0.287 nan 8.180 nan 0.000 0.547 26 V N 3.579 123.730 119.914 0.395 0.000 2.304 26 V HA 0.426 4.549 4.120 0.005 0.000 0.278 26 V C 0.821 177.121 176.094 0.343 0.000 1.018 26 V CA 0.508 62.995 62.300 0.312 0.000 0.814 26 V CB 0.472 32.418 31.823 0.206 0.000 1.021 26 V HN 0.977 nan 8.190 nan 0.000 0.440 27 G N 7.840 116.807 108.800 0.278 0.000 2.596 27 G HA2 -0.253 3.710 3.960 0.005 0.000 0.304 27 G HA3 -0.253 3.710 3.960 0.005 0.000 0.304 27 G C -1.218 173.817 174.900 0.224 0.000 1.189 27 G CA 0.574 45.807 45.100 0.222 0.000 0.986 27 G HN 0.578 nan 8.290 nan 0.000 0.548 28 P HA 0.207 nan 4.420 nan 0.000 0.218 28 P C 0.736 178.133 177.300 0.162 0.000 1.152 28 P CA 0.742 63.864 63.100 0.037 0.000 0.826 28 P CB -0.002 31.572 31.700 -0.209 0.000 0.790 29 F N -0.308 119.782 119.950 0.234 0.000 2.502 29 F HA 0.121 4.651 4.527 0.004 0.000 0.371 29 F C 1.033 176.926 175.800 0.155 0.000 1.083 29 F CA -0.592 57.519 58.000 0.184 0.000 1.174 29 F CB -0.640 38.421 39.000 0.102 0.000 1.096 29 F HN -0.061 nan 8.300 nan 0.000 0.545 30 Y N 3.921 124.279 120.300 0.097 0.000 2.497 30 Y HA 0.230 4.783 4.550 0.005 0.000 0.334 30 Y C 0.437 176.170 175.900 -0.279 0.000 1.199 30 Y CA -0.346 57.530 58.100 -0.374 0.000 1.425 30 Y CB 0.661 38.866 38.460 -0.426 0.000 1.291 30 Y HN 0.448 nan 8.280 nan 0.000 0.562 31 V N 4.349 123.440 119.914 -1.373 0.000 2.693 31 V HA 0.400 4.523 4.120 0.005 0.000 0.223 31 V C 1.087 176.482 176.094 -1.165 0.000 1.131 31 V CA 0.605 62.273 62.300 -1.053 0.000 1.177 31 V CB -1.217 29.991 31.823 -1.025 0.000 0.852 31 V HN 1.277 nan 8.190 nan 0.000 0.507 32 G N -0.435 107.611 108.800 -1.255 0.000 2.846 32 G HA2 -0.286 3.677 3.960 0.005 0.000 0.660 32 G HA3 -0.286 3.677 3.960 0.005 0.000 0.660 32 G C 0.025 174.692 174.900 -0.390 0.000 1.464 32 G CA 0.266 45.056 45.100 -0.516 0.000 0.891 32 G HN 0.550 nan 8.290 nan 0.000 0.552 33 F N 0.227 119.936 119.950 -0.401 0.000 2.216 33 F HA 0.156 4.686 4.527 0.005 0.000 0.300 33 F C 2.182 177.510 175.800 -0.786 0.000 1.085 33 F CA 2.045 59.559 58.000 -0.811 0.000 1.326 33 F CB -0.260 38.298 39.000 -0.738 0.000 1.027 33 F HN 0.308 nan 8.300 nan 0.000 0.497 34 F N 0.038 119.696 119.950 -0.487 0.000 2.710 34 F HA 0.207 4.737 4.527 0.005 0.000 0.298 34 F C 2.496 178.093 175.800 -0.338 0.000 1.137 34 F CA 0.730 58.442 58.000 -0.479 0.000 1.444 34 F CB -1.021 37.854 39.000 -0.208 0.000 1.111 34 F HN 0.026 nan 8.300 nan 0.000 0.580 35 G N 0.167 108.822 108.800 -0.243 0.000 2.408 35 G HA2 -0.129 3.834 3.960 0.005 0.000 0.215 35 G HA3 -0.129 3.834 3.960 0.005 0.000 0.215 35 G C 1.771 176.558 174.900 -0.188 0.000 1.156 35 G CA 1.118 46.096 45.100 -0.204 0.000 0.793 35 G HN 0.318 nan 8.290 nan 0.000 0.535 36 V N -1.238 118.446 119.914 -0.383 0.000 2.591 36 V HA 0.266 4.389 4.120 0.005 0.000 0.249 36 V C 2.855 178.795 176.094 -0.257 0.000 1.053 36 V CA 1.609 63.721 62.300 -0.313 0.000 1.068 36 V CB -0.677 30.841 31.823 -0.508 0.000 0.689 36 V HN 0.325 nan 8.190 nan 0.000 0.462 37 A N 0.212 122.742 122.820 -0.484 0.000 1.930 37 A HA -0.159 4.164 4.320 0.005 0.000 0.217 37 A C 2.406 180.001 177.584 0.017 0.000 1.175 37 A CA 2.451 54.278 52.037 -0.351 0.000 0.627 37 A CB -1.175 17.501 19.000 -0.540 0.000 0.815 37 A HN 0.523 nan 8.150 nan 0.000 0.443 38 T N -1.918 112.702 114.554 0.109 0.000 2.904 38 T HA -0.051 4.302 4.350 0.005 0.000 0.267 38 T C 1.509 176.310 174.700 0.169 0.000 1.059 38 T CA 1.295 63.542 62.100 0.245 0.000 1.137 38 T CB -0.392 68.680 68.868 0.339 0.000 0.879 38 T HN 0.407 nan 8.240 nan 0.000 0.467 39 F N 1.051 121.005 119.950 0.008 0.000 2.134 39 F HA 0.022 4.551 4.527 0.005 0.000 0.299 39 F C 1.660 177.460 175.800 -0.001 0.000 1.097 39 F CA 1.086 59.078 58.000 -0.013 0.000 1.264 39 F CB -0.551 38.422 39.000 -0.045 0.000 1.001 39 F HN 0.260 nan 8.300 nan 0.000 0.479 40 F N 0.564 120.459 119.950 -0.091 0.000 2.025 40 F HA -0.275 4.255 4.527 0.005 0.000 0.297 40 F C 1.990 177.610 175.800 -0.300 0.000 1.132 40 F CA 1.841 59.689 58.000 -0.254 0.000 1.191 40 F CB -1.425 37.309 39.000 -0.443 0.000 0.963 40 F HN -0.040 nan 8.300 nan 0.000 0.481 41 F N 0.752 120.471 119.950 -0.385 0.000 2.202 41 F HA -0.087 4.443 4.527 0.005 0.000 0.301 41 F C 2.555 178.077 175.800 -0.465 0.000 1.082 41 F CA 1.083 58.749 58.000 -0.556 0.000 1.313 41 F CB -1.652 37.122 39.000 -0.377 0.000 1.024 41 F HN 0.153 nan 8.300 nan 0.000 0.495 42 A N -0.032 122.657 122.820 -0.219 0.000 1.840 42 A HA 0.031 4.354 4.320 0.005 0.000 0.214 42 A C 2.457 179.816 177.584 -0.376 0.000 1.198 42 A CA 1.670 53.524 52.037 -0.306 0.000 0.608 42 A CB -1.326 17.485 19.000 -0.315 0.000 0.839 42 A HN 0.266 nan 8.150 nan 0.000 0.443 43 A N -0.712 121.796 122.820 -0.520 0.000 1.930 43 A HA -0.006 4.317 4.320 0.005 0.000 0.217 43 A C 2.129 179.542 177.584 -0.285 0.000 1.175 43 A CA 1.705 53.478 52.037 -0.439 0.000 0.627 43 A CB -0.601 18.055 19.000 -0.573 0.000 0.815 43 A HN 0.684 nan 8.150 nan 0.000 0.443 44 L N 0.105 121.140 121.223 -0.313 0.000 2.093 44 L HA 0.012 4.355 4.340 0.005 0.000 0.208 44 L C 2.322 179.052 176.870 -0.233 0.000 1.085 44 L CA 2.162 56.836 54.840 -0.277 0.000 0.755 44 L CB -0.978 40.817 42.059 -0.441 0.000 0.904 44 L HN 0.286 nan 8.230 nan 0.000 0.435 45 G N -0.199 108.445 108.800 -0.261 0.000 2.421 45 G HA2 -0.237 3.726 3.960 0.005 0.000 0.216 45 G HA3 -0.237 3.726 3.960 0.005 0.000 0.216 45 G C 1.584 176.372 174.900 -0.187 0.000 1.171 45 G CA 1.126 46.079 45.100 -0.244 0.000 0.775 45 G HN 0.470 nan 8.290 nan 0.000 0.543 46 I N 0.313 120.771 120.570 -0.187 0.000 2.830 46 I HA 0.031 4.204 4.170 0.005 0.000 0.263 46 I C 2.387 178.460 176.117 -0.072 0.000 1.230 46 I CA 0.288 61.505 61.300 -0.139 0.000 1.480 46 I CB 0.002 37.907 38.000 -0.159 0.000 1.095 46 I HN 0.157 nan 8.210 nan 0.000 0.455 47 I N -0.195 120.334 120.570 -0.068 0.000 2.333 47 I HA -0.225 3.948 4.170 0.005 0.000 0.246 47 I C 2.122 178.280 176.117 0.068 0.000 1.106 47 I CA 1.002 62.301 61.300 -0.001 0.000 1.411 47 I CB 0.058 38.029 38.000 -0.049 0.000 1.082 47 I HN 0.145 nan 8.210 nan 0.000 0.420 48 L N 0.122 121.355 121.223 0.017 0.000 2.275 48 L HA -0.105 4.238 4.340 0.005 0.000 0.215 48 L C 2.129 179.069 176.870 0.117 0.000 1.119 48 L CA 1.602 56.490 54.840 0.081 0.000 0.790 48 L CB -0.441 41.613 42.059 -0.009 0.000 0.919 48 L HN 0.185 nan 8.230 nan 0.000 0.443 49 I N -1.246 119.350 120.570 0.044 0.000 2.333 49 I HA -0.198 3.975 4.170 0.005 0.000 0.246 49 I C 2.383 178.536 176.117 0.060 0.000 1.106 49 I CA 0.913 62.230 61.300 0.029 0.000 1.411 49 I CB -0.145 37.825 38.000 -0.050 0.000 1.082 49 I HN 0.198 nan 8.210 nan 0.000 0.420 50 A N -0.108 122.769 122.820 0.095 0.000 2.067 50 A HA -0.243 4.080 4.320 0.005 0.000 0.219 50 A C 2.203 180.034 177.584 0.412 0.000 1.158 50 A CA 0.920 53.075 52.037 0.195 0.000 0.661 50 A CB -0.870 18.284 19.000 0.256 0.000 0.801 50 A HN 0.709 nan 8.150 nan 0.000 0.452 51 W N -0.287 121.080 121.300 0.112 0.000 2.481 51 W HA -0.050 4.612 4.660 0.005 0.000 0.293 51 W C 2.341 178.925 176.519 0.108 0.000 1.201 51 W CA 1.099 58.508 57.345 0.107 0.000 1.328 51 W CB 0.028 29.520 29.460 0.052 0.000 1.112 51 W HN 0.396 nan 8.180 nan 0.000 0.546 52 S N 0.344 116.095 115.700 0.084 0.000 2.453 52 S HA -0.059 4.414 4.470 0.005 0.000 0.231 52 S C 1.819 176.417 174.600 -0.004 0.000 1.005 52 S CA 1.169 59.367 58.200 -0.003 0.000 0.949 52 S CB -0.260 62.986 63.200 0.077 0.000 0.774 52 S HN 0.257 nan 8.310 nan 0.000 0.510 53 A N 0.382 123.240 122.820 0.064 0.000 1.968 53 A HA 0.076 4.399 4.320 0.005 0.000 0.217 53 A C 2.170 179.876 177.584 0.203 0.000 1.169 53 A CA 1.222 53.343 52.037 0.139 0.000 0.638 53 A CB -0.539 18.526 19.000 0.109 0.000 0.812 53 A HN 0.423 nan 8.150 nan 0.000 0.446 54 V N 0.076 120.040 119.914 0.083 0.000 2.346 54 V HA -0.160 3.963 4.120 0.005 0.000 0.244 54 V C 2.388 178.327 176.094 -0.257 0.000 1.037 54 V CA 1.570 63.783 62.300 -0.145 0.000 1.029 54 V CB -0.675 30.896 31.823 -0.421 0.000 0.663 54 V HN 0.560 nan 8.190 nan 0.000 0.454 55 L N -0.067 120.925 121.223 -0.384 0.000 2.456 55 L HA -0.165 4.178 4.340 0.005 0.000 0.224 55 L C 2.385 179.180 176.870 -0.126 0.000 1.148 55 L CA 1.394 56.058 54.840 -0.292 0.000 0.825 55 L CB -0.346 41.514 42.059 -0.332 0.000 0.937 55 L HN 0.454 nan 8.230 nan 0.000 0.450 56 Q N -0.575 119.187 119.800 -0.065 0.000 2.392 56 Q HA 0.064 4.407 4.340 0.005 0.000 0.219 56 Q C 1.489 177.498 176.000 0.014 0.000 0.895 56 Q CA 0.768 56.569 55.803 -0.003 0.000 0.929 56 Q CB 0.728 29.491 28.738 0.041 0.000 1.077 56 Q HN 0.399 nan 8.270 nan 0.000 0.532 57 G N 0.719 109.529 108.800 0.017 0.000 2.234 57 G HA2 -0.258 3.705 3.960 0.005 0.000 0.235 57 G HA3 -0.258 3.705 3.960 0.005 0.000 0.235 57 G C 0.273 175.236 174.900 0.105 0.000 0.997 57 G CA 0.412 45.531 45.100 0.032 0.000 0.623 57 G HN 0.477 nan 8.290 nan 0.000 0.514 58 T N -2.891 111.759 114.554 0.160 0.000 2.859 58 T HA 0.546 4.899 4.350 0.005 0.000 0.281 58 T C 0.089 175.015 174.700 0.377 0.000 1.005 58 T CA -0.515 61.716 62.100 0.218 0.000 1.025 58 T CB 2.041 70.993 68.868 0.140 0.000 0.977 58 T HN 0.401 nan 8.240 nan 0.000 0.458 59 W N 3.244 124.554 121.300 0.017 0.000 2.937 59 W HA 0.266 4.929 4.660 0.004 0.000 0.435 59 W C 0.093 176.633 176.519 0.034 0.000 0.912 59 W CA -0.674 56.684 57.345 0.023 0.000 2.209 59 W CB 0.139 29.610 29.460 0.018 0.000 1.144 59 W HN 0.694 nan 8.180 nan 0.000 0.762 60 N N 1.329 120.060 118.700 0.053 0.000 2.354 60 N HA 0.160 4.903 4.740 0.005 0.000 0.287 60 N C -2.142 173.366 175.510 -0.003 0.000 1.016 60 N CA -1.445 51.621 53.050 0.028 0.000 0.871 60 N CB 2.497 41.032 38.487 0.079 0.000 1.299 60 N HN -0.238 nan 8.380 nan 0.000 0.482 61 P HA -0.122 nan 4.420 nan 0.000 0.215 61 P C 1.197 178.545 177.300 0.081 0.000 1.153 61 P CA 1.151 64.246 63.100 -0.007 0.000 0.853 61 P CB 0.362 32.052 31.700 -0.016 0.000 0.788 62 Q N -0.700 119.194 119.800 0.158 0.000 2.135 62 Q HA -0.125 4.218 4.340 0.005 0.000 0.204 62 Q C 2.218 178.402 176.000 0.307 0.000 0.981 62 Q CA 1.337 57.334 55.803 0.323 0.000 0.856 62 Q CB -0.878 28.030 28.738 0.283 0.000 0.902 62 Q HN 0.375 nan 8.270 nan 0.000 0.425 63 L N -0.157 121.173 121.223 0.179 0.000 2.202 63 L HA 0.085 4.428 4.340 0.005 0.000 0.205 63 L C 1.310 178.267 176.870 0.145 0.000 1.083 63 L CA -0.221 54.713 54.840 0.157 0.000 0.790 63 L CB 0.043 42.171 42.059 0.115 0.000 0.942 63 L HN 0.196 nan 8.230 nan 0.000 0.452 64 I N 0.942 121.572 120.570 0.100 0.000 2.741 64 I HA -0.139 4.034 4.170 0.005 0.000 0.288 64 I C 1.195 177.370 176.117 0.097 0.000 1.192 64 I CA 1.047 62.392 61.300 0.076 0.000 1.426 64 I CB 1.131 39.129 38.000 -0.004 0.000 1.367 64 I HN 0.236 nan 8.210 nan 0.000 0.563 65 S N 6.150 121.923 115.700 0.121 0.000 2.818 65 S HA 0.078 4.551 4.470 0.005 0.000 0.251 65 S C 0.389 175.013 174.600 0.041 0.000 1.083 65 S CA 0.398 58.658 58.200 0.100 0.000 0.871 65 S CB 0.056 63.385 63.200 0.216 0.000 0.831 65 S HN 0.655 nan 8.310 nan 0.000 0.470 66 V N 2.786 122.780 119.914 0.133 0.000 5.842 66 V HA -0.190 3.933 4.120 0.005 0.000 0.251 66 V C -0.618 175.484 176.094 0.013 0.000 0.667 66 V CA 0.532 62.907 62.300 0.126 0.000 0.844 66 V CB -2.689 29.229 31.823 0.157 0.000 0.924 66 V HN 0.607 nan 8.190 nan 0.000 0.443 67 Y N 4.574 124.826 120.300 -0.080 0.000 2.300 67 Y HA 0.555 5.108 4.550 0.005 0.000 0.328 67 Y C -0.859 174.730 175.900 -0.519 0.000 1.270 67 Y CA -2.083 55.863 58.100 -0.257 0.000 1.352 67 Y CB 0.699 39.066 38.460 -0.156 0.000 1.286 67 Y HN 0.318 nan 8.280 nan 0.000 0.536 68 P HA 0.082 nan 4.420 nan 0.000 0.273 68 P C -2.680 174.377 177.300 -0.405 0.000 1.250 68 P CA -1.631 60.775 63.100 -1.157 0.000 0.793 68 P CB 0.063 30.719 31.700 -1.740 0.000 1.011 69 P HA 0.017 nan 4.420 nan 0.000 0.257 69 P C 0.070 177.440 177.300 0.117 0.000 1.189 69 P CA 0.708 63.817 63.100 0.015 0.000 0.780 69 P CB -0.443 31.332 31.700 0.126 0.000 0.772 70 A N 4.161 127.097 122.820 0.193 0.000 2.586 70 A HA -0.086 4.237 4.320 0.005 0.000 0.231 70 A C 1.641 179.246 177.584 0.036 0.000 1.055 70 A CA 0.109 52.196 52.037 0.082 0.000 0.756 70 A CB -0.422 18.625 19.000 0.079 0.000 0.988 70 A HN 0.635 nan 8.150 nan 0.000 0.509 71 L N 0.666 121.825 121.223 -0.106 0.000 2.197 71 L HA -0.283 4.060 4.340 0.005 0.000 0.215 71 L C 2.202 178.994 176.870 -0.129 0.000 1.095 71 L CA 2.039 56.776 54.840 -0.171 0.000 0.764 71 L CB -0.719 41.196 42.059 -0.240 0.000 0.897 71 L HN 0.844 nan 8.230 nan 0.000 0.436 72 E N -0.907 119.180 120.200 -0.187 0.000 2.150 72 E HA -0.193 4.160 4.350 0.005 0.000 0.193 72 E C 1.769 178.234 176.600 -0.225 0.000 0.985 72 E CA 1.057 57.307 56.400 -0.250 0.000 0.814 72 E CB -0.425 29.039 29.700 -0.393 0.000 0.752 72 E HN 0.461 nan 8.360 nan 0.000 0.466 73 Y N 0.757 121.053 120.300 -0.007 0.000 2.574 73 Y HA 0.062 4.615 4.550 0.005 0.000 0.294 73 Y C 1.851 177.779 175.900 0.046 0.000 1.142 73 Y CA 0.696 58.816 58.100 0.034 0.000 1.314 73 Y CB -0.698 37.800 38.460 0.064 0.000 0.991 73 Y HN 0.137 nan 8.280 nan 0.000 0.555 74 G N 0.551 109.416 108.800 0.108 0.000 2.611 74 G HA2 -0.359 3.604 3.960 0.005 0.000 0.301 74 G HA3 -0.359 3.604 3.960 0.005 0.000 0.301 74 G C 0.820 175.682 174.900 -0.063 0.000 1.233 74 G CA 0.569 45.676 45.100 0.012 0.000 0.993 74 G HN 0.292 nan 8.290 nan 0.000 0.553 75 L N 2.435 123.591 121.223 -0.112 0.000 2.585 75 L HA 0.358 4.701 4.340 0.005 0.000 0.226 75 L C 2.230 179.215 176.870 0.191 0.000 1.113 75 L CA 0.416 55.098 54.840 -0.262 0.000 0.876 75 L CB -0.523 41.367 42.059 -0.280 0.000 1.072 75 L HN 0.736 nan 8.230 nan 0.000 0.468 76 G N -0.440 108.494 108.800 0.224 0.000 2.525 76 G HA2 0.347 4.311 3.960 0.005 0.000 0.276 76 G HA3 0.347 4.311 3.960 0.005 0.000 0.276 76 G C 0.243 175.337 174.900 0.325 0.000 1.388 76 G CA 0.080 45.336 45.100 0.259 0.000 1.050 76 G HN 0.199 nan 8.290 nan 0.000 0.520 77 G N -1.832 107.083 108.800 0.192 0.000 2.562 77 G HA2 0.658 4.621 3.960 0.005 0.000 0.275 77 G HA3 0.658 4.621 3.960 0.005 0.000 0.275 77 G C -0.371 174.542 174.900 0.022 0.000 1.196 77 G CA 0.467 45.626 45.100 0.098 0.000 0.908 77 G HN 1.253 nan 8.290 nan 0.000 0.524 78 A N 0.520 123.270 122.820 -0.116 0.000 2.556 78 A HA 0.854 5.177 4.320 0.005 0.000 0.294 78 A C -2.673 174.751 177.584 -0.265 0.000 1.091 78 A CA -1.307 50.497 52.037 -0.388 0.000 0.704 78 A CB 1.480 20.082 19.000 -0.663 0.000 1.300 78 A HN 0.582 nan 8.150 nan 0.000 0.406 79 P HA 0.102 nan 4.420 nan 0.000 0.261 79 P C -0.258 176.978 177.300 -0.107 0.000 1.173 79 P CA 0.435 63.454 63.100 -0.135 0.000 0.760 79 P CB 0.118 31.768 31.700 -0.084 0.000 0.783 80 L N 1.969 123.175 121.223 -0.030 0.000 2.506 80 L HA 0.040 4.383 4.340 0.005 0.000 0.281 80 L C 1.621 178.503 176.870 0.020 0.000 1.228 80 L CA 0.475 55.325 54.840 0.016 0.000 0.850 80 L CB -0.668 41.437 42.059 0.077 0.000 1.110 80 L HN 0.659 nan 8.230 nan 0.000 0.496 81 A N 1.585 124.424 122.820 0.033 0.000 3.420 81 A HA -0.218 4.105 4.320 0.005 0.000 0.269 81 A C 1.459 179.044 177.584 0.002 0.000 1.122 81 A CA 1.722 53.771 52.037 0.019 0.000 1.023 81 A CB -1.070 17.933 19.000 0.005 0.000 1.099 81 A HN 0.752 nan 8.150 nan 0.000 0.860 82 K N -1.947 118.434 120.400 -0.030 0.000 2.501 82 K HA 0.421 4.744 4.320 0.005 0.000 0.204 82 K C 1.222 177.743 176.600 -0.131 0.000 1.067 82 K CA 1.239 57.502 56.287 -0.040 0.000 1.060 82 K CB 0.279 32.767 32.500 -0.019 0.000 0.873 82 K HN 1.388 nan 8.250 nan 0.000 0.540 83 G N -0.843 107.890 108.800 -0.112 0.000 3.876 83 G HA2 -0.203 3.760 3.960 0.005 0.000 0.203 83 G HA3 -0.203 3.760 3.960 0.005 0.000 0.203 83 G C 1.143 176.008 174.900 -0.059 0.000 1.162 83 G CA 0.124 45.145 45.100 -0.131 0.000 0.903 83 G HN 0.214 nan 8.290 nan 0.000 0.390 84 G N 0.930 109.666 108.800 -0.106 0.000 2.442 84 G HA2 -0.007 3.956 3.960 0.005 0.000 0.219 84 G HA3 -0.007 3.956 3.960 0.005 0.000 0.219 84 G C 1.745 176.645 174.900 0.001 0.000 1.141 84 G CA 1.646 46.710 45.100 -0.060 0.000 0.763 84 G HN 0.695 nan 8.290 nan 0.000 0.554 85 L N -0.763 120.485 121.223 0.042 0.000 2.201 85 L HA 0.141 4.484 4.340 0.005 0.000 0.212 85 L C 2.257 179.174 176.870 0.078 0.000 1.105 85 L CA 0.974 55.856 54.840 0.070 0.000 0.775 85 L CB -0.569 41.557 42.059 0.112 0.000 0.913 85 L HN 0.530 nan 8.230 nan 0.000 0.440 86 W N 0.022 121.250 121.300 -0.120 0.000 2.407 86 W HA -0.193 4.471 4.660 0.005 0.000 0.305 86 W C 2.436 178.829 176.519 -0.210 0.000 1.196 86 W CA 1.449 58.683 57.345 -0.185 0.000 1.311 86 W CB -0.127 29.147 29.460 -0.310 0.000 1.135 86 W HN 0.158 nan 8.180 nan 0.000 0.514 87 Q N -0.118 119.716 119.800 0.057 0.000 2.152 87 Q HA -0.252 4.091 4.340 0.005 0.000 0.206 87 Q C 1.929 177.725 176.000 -0.340 0.000 0.985 87 Q CA 1.925 57.591 55.803 -0.228 0.000 0.863 87 Q CB -0.375 28.250 28.738 -0.187 0.000 0.904 87 Q HN 0.351 nan 8.270 nan 0.000 0.422 88 I N -0.136 120.303 120.570 -0.217 0.000 2.584 88 I HA -0.130 4.043 4.170 0.005 0.000 0.255 88 I C 2.082 178.049 176.117 -0.249 0.000 1.145 88 I CA 0.941 62.121 61.300 -0.199 0.000 1.462 88 I CB -0.782 37.149 38.000 -0.116 0.000 1.102 88 I HN 0.215 nan 8.210 nan 0.000 0.433 89 I N 0.909 121.324 120.570 -0.258 0.000 2.394 89 I HA -0.220 3.953 4.170 0.005 0.000 0.251 89 I C 2.393 178.263 176.117 -0.412 0.000 1.136 89 I CA 1.178 62.307 61.300 -0.285 0.000 1.425 89 I CB -0.495 37.404 38.000 -0.168 0.000 1.079 89 I HN 0.155 nan 8.210 nan 0.000 0.425 90 T N 1.183 115.409 114.554 -0.546 0.000 2.821 90 T HA -0.072 4.281 4.350 0.005 0.000 0.267 90 T C 1.955 176.387 174.700 -0.448 0.000 1.046 90 T CA 0.982 62.737 62.100 -0.575 0.000 1.139 90 T CB -0.020 68.259 68.868 -0.980 0.000 0.871 90 T HN 0.105 nan 8.240 nan 0.000 0.454 91 I N 1.284 121.602 120.570 -0.420 0.000 2.142 91 I HA -0.131 4.043 4.170 0.005 0.000 0.240 91 I C 2.695 178.518 176.117 -0.489 0.000 1.078 91 I CA 0.819 61.900 61.300 -0.365 0.000 1.343 91 I CB -1.574 36.275 38.000 -0.252 0.000 1.046 91 I HN 0.323 nan 8.210 nan 0.000 0.405 92 C N 0.873 119.907 119.300 -0.444 0.000 2.422 92 C HA -0.058 4.405 4.460 0.005 0.000 0.279 92 C C 3.113 177.697 174.990 -0.677 0.000 1.305 92 C CA 0.752 59.486 59.018 -0.473 0.000 1.757 92 C CB -1.318 26.231 27.740 -0.318 0.000 1.962 92 C HN 0.591 nan 8.230 nan 0.000 0.499 93 A N 0.448 122.827 122.820 -0.736 0.000 1.872 93 A HA -0.114 4.210 4.320 0.005 0.000 0.214 93 A C 2.219 178.978 177.584 -1.374 0.000 1.187 93 A CA 2.266 53.611 52.037 -1.154 0.000 0.614 93 A CB -1.119 17.254 19.000 -1.045 0.000 0.826 93 A HN 0.513 nan 8.150 nan 0.000 0.442 94 T N -0.003 114.111 114.554 -0.733 0.000 2.720 94 T HA -0.070 4.283 4.350 0.005 0.000 0.268 94 T C 1.964 176.367 174.700 -0.495 0.000 1.037 94 T CA 1.523 63.384 62.100 -0.398 0.000 1.144 94 T CB -0.686 68.059 68.868 -0.205 0.000 0.864 94 T HN 0.577 nan 8.240 nan 0.000 0.444 95 G N 1.053 109.372 108.800 -0.802 0.000 2.440 95 G HA2 -0.070 3.893 3.960 0.005 0.000 0.218 95 G HA3 -0.070 3.893 3.960 0.005 0.000 0.218 95 G C 1.767 176.235 174.900 -0.721 0.000 1.154 95 G CA 0.887 45.269 45.100 -1.198 0.000 0.767 95 G HN 0.597 nan 8.290 nan 0.000 0.552 96 A N -0.146 122.310 122.820 -0.607 0.000 2.016 96 A HA 0.302 4.625 4.320 0.005 0.000 0.217 96 A C 2.058 179.671 177.584 0.048 0.000 1.162 96 A CA 0.941 52.872 52.037 -0.176 0.000 0.662 96 A CB -0.297 18.521 19.000 -0.304 0.000 0.812 96 A HN 0.242 nan 8.150 nan 0.000 0.450 97 F N -0.351 119.549 119.950 -0.082 0.000 2.149 97 F HA -0.031 4.499 4.527 0.005 0.000 0.294 97 F C 2.475 178.334 175.800 0.097 0.000 1.095 97 F CA 0.558 58.572 58.000 0.024 0.000 1.276 97 F CB -1.172 37.713 39.000 -0.192 0.000 1.023 97 F HN 0.006 nan 8.300 nan 0.000 0.480 98 V N -0.597 119.401 119.914 0.140 0.000 2.332 98 V HA -0.267 3.856 4.120 0.005 0.000 0.248 98 V C 2.338 178.487 176.094 0.091 0.000 1.055 98 V CA 2.143 64.476 62.300 0.055 0.000 1.038 98 V CB -0.995 30.818 31.823 -0.018 0.000 0.651 98 V HN 0.286 nan 8.190 nan 0.000 0.450 99 S N -1.653 114.150 115.700 0.173 0.000 2.423 99 S HA -0.174 4.299 4.470 0.005 0.000 0.231 99 S C 1.566 176.320 174.600 0.257 0.000 1.014 99 S CA 1.066 59.411 58.200 0.241 0.000 0.965 99 S CB -0.312 63.101 63.200 0.354 0.000 0.785 99 S HN 0.778 nan 8.310 nan 0.000 0.495 100 W N 2.248 123.653 121.300 0.175 0.000 2.409 100 W HA -0.074 4.588 4.660 0.005 0.000 0.299 100 W C 2.386 179.029 176.519 0.208 0.000 1.203 100 W CA 1.166 58.630 57.345 0.199 0.000 1.298 100 W CB -0.426 29.195 29.460 0.269 0.000 1.127 100 W HN 0.339 nan 8.180 nan 0.000 0.528 101 A N 0.517 123.647 122.820 0.517 0.000 1.902 101 A HA -0.204 4.119 4.320 0.005 0.000 0.217 101 A C 1.849 179.447 177.584 0.024 0.000 1.181 101 A CA 1.535 53.787 52.037 0.360 0.000 0.623 101 A CB -1.111 18.053 19.000 0.273 0.000 0.818 101 A HN 0.244 nan 8.150 nan 0.000 0.443 102 L N -0.390 120.741 121.223 -0.154 0.000 2.201 102 L HA -0.029 4.314 4.340 0.005 0.000 0.212 102 L C 2.469 179.092 176.870 -0.412 0.000 1.105 102 L CA 1.841 56.378 54.840 -0.505 0.000 0.775 102 L CB -0.702 40.706 42.059 -1.084 0.000 0.913 102 L HN 0.529 nan 8.230 nan 0.000 0.440 103 R N -0.240 120.156 120.500 -0.172 0.000 2.092 103 R HA -0.141 4.202 4.340 0.005 0.000 0.231 103 R C 1.952 178.207 176.300 -0.075 0.000 1.119 103 R CA 1.363 57.442 56.100 -0.035 0.000 0.970 103 R CB -0.059 30.171 30.300 -0.117 0.000 0.864 103 R HN 0.417 nan 8.270 nan 0.000 0.440 104 E N -0.129 119.982 120.200 -0.148 0.000 2.204 104 E HA -0.126 4.227 4.350 0.005 0.000 0.194 104 E C 1.890 178.490 176.600 0.001 0.000 0.989 104 E CA 1.104 57.452 56.400 -0.086 0.000 0.824 104 E CB 0.179 29.848 29.700 -0.052 0.000 0.756 104 E HN 0.176 nan 8.360 nan 0.000 0.477 105 V N 1.515 121.413 119.914 -0.027 0.000 2.358 105 V HA -0.232 3.891 4.120 0.005 0.000 0.246 105 V C 1.969 178.089 176.094 0.044 0.000 1.047 105 V CA 1.753 64.040 62.300 -0.022 0.000 1.035 105 V CB -0.355 31.357 31.823 -0.184 0.000 0.658 105 V HN 0.232 nan 8.190 nan 0.000 0.452 106 E N -0.035 120.186 120.200 0.035 0.000 2.110 106 E HA -0.170 4.183 4.350 0.005 0.000 0.193 106 E C 2.151 178.716 176.600 -0.059 0.000 0.988 106 E CA 1.341 57.775 56.400 0.058 0.000 0.804 106 E CB -0.166 29.641 29.700 0.178 0.000 0.745 106 E HN 0.566 nan 8.360 nan 0.000 0.458 107 I N 0.593 121.114 120.570 -0.082 0.000 2.315 107 I HA -0.277 3.896 4.170 0.005 0.000 0.248 107 I C 2.342 178.433 176.117 -0.043 0.000 1.117 107 I CA 0.505 61.720 61.300 -0.142 0.000 1.404 107 I CB -0.238 37.710 38.000 -0.086 0.000 1.071 107 I HN 0.234 nan 8.210 nan 0.000 0.419 108 C N 0.648 119.975 119.300 0.046 0.000 2.429 108 C HA -0.119 4.344 4.460 0.005 0.000 0.277 108 C C 2.923 177.962 174.990 0.082 0.000 1.262 108 C CA 0.790 59.864 59.018 0.094 0.000 1.733 108 C CB -1.168 26.730 27.740 0.264 0.000 2.010 108 C HN 0.423 nan 8.230 nan 0.000 0.483 109 R N 0.760 121.344 120.500 0.141 0.000 2.092 109 R HA -0.127 4.216 4.340 0.005 0.000 0.231 109 R C 2.296 178.628 176.300 0.054 0.000 1.119 109 R CA 1.208 57.384 56.100 0.126 0.000 0.970 109 R CB -0.279 30.111 30.300 0.150 0.000 0.864 109 R HN 0.539 nan 8.270 nan 0.000 0.440 110 K N 0.847 121.252 120.400 0.008 0.000 2.155 110 K HA -0.050 4.274 4.320 0.005 0.000 0.203 110 K C 1.580 178.220 176.600 0.067 0.000 1.052 110 K CA 0.933 57.231 56.287 0.017 0.000 0.948 110 K CB 0.160 32.616 32.500 -0.073 0.000 0.728 110 K HN 0.136 nan 8.250 nan 0.000 0.448 111 L N -0.107 121.141 121.223 0.041 0.000 2.591 111 L HA 0.155 4.499 4.340 0.005 0.000 0.228 111 L C 0.942 177.837 176.870 0.041 0.000 1.133 111 L CA 0.375 55.248 54.840 0.053 0.000 0.880 111 L CB 0.255 42.301 42.059 -0.021 0.000 1.033 111 L HN 0.475 nan 8.230 nan 0.000 0.450 112 G N 1.683 110.494 108.800 0.019 0.000 2.203 112 G HA2 -0.315 3.648 3.960 0.005 0.000 0.263 112 G HA3 -0.315 3.648 3.960 0.005 0.000 0.263 112 G C 0.375 175.238 174.900 -0.061 0.000 1.012 112 G CA 0.815 45.907 45.100 -0.013 0.000 0.749 112 G HN 0.524 nan 8.290 nan 0.000 0.512 113 I N -1.948 118.576 120.570 -0.077 0.000 2.918 113 I HA 0.852 5.025 4.170 0.005 0.000 0.316 113 I C 1.045 177.046 176.117 -0.194 0.000 1.001 113 I CA -0.793 60.449 61.300 -0.096 0.000 1.142 113 I CB 1.045 39.010 38.000 -0.057 0.000 1.356 113 I HN 0.138 nan 8.210 nan 0.000 0.524 114 G N 1.184 109.905 108.800 -0.132 0.000 2.636 114 G HA2 0.166 4.129 3.960 0.005 0.000 0.246 114 G HA3 0.166 4.129 3.960 0.005 0.000 0.246 114 G C -0.504 174.357 174.900 -0.065 0.000 1.216 114 G CA -0.348 44.661 45.100 -0.153 0.000 0.854 114 G HN 0.685 nan 8.290 nan 0.000 0.572 115 Y N -0.255 120.053 120.300 0.012 0.000 2.495 115 Y HA 0.149 4.702 4.550 0.005 0.000 0.293 115 Y C 2.097 178.009 175.900 0.020 0.000 1.186 115 Y CA -0.373 57.722 58.100 -0.008 0.000 1.266 115 Y CB -0.534 37.891 38.460 -0.059 0.000 1.101 115 Y HN 0.640 nan 8.280 nan 0.000 0.517 116 H N -0.980 118.190 119.070 0.166 0.000 2.421 116 H HA -0.115 4.444 4.556 0.005 0.000 0.298 116 H C 1.990 177.464 175.328 0.244 0.000 1.087 116 H CA 1.913 58.067 56.048 0.177 0.000 1.330 116 H CB -0.114 29.698 29.762 0.083 0.000 1.388 116 H HN 0.332 nan 8.280 nan 0.000 0.526 117 I N 0.660 121.417 120.570 0.312 0.000 2.193 117 I HA -0.114 4.060 4.170 0.005 0.000 0.240 117 I C -0.510 175.792 176.117 0.309 0.000 1.084 117 I CA 0.456 61.910 61.300 0.257 0.000 1.365 117 I CB -1.066 37.034 38.000 0.167 0.000 1.064 117 I HN 0.196 nan 8.210 nan 0.000 0.410 118 P HA -0.268 nan 4.420 nan 0.000 0.217 118 P C 1.752 179.247 177.300 0.324 0.000 1.151 118 P CA 1.880 65.171 63.100 0.317 0.000 0.849 118 P CB -0.238 31.581 31.700 0.198 0.000 0.787 119 F N 0.863 120.921 119.950 0.180 0.000 2.146 119 F HA 0.003 4.533 4.527 0.005 0.000 0.298 119 F C 2.389 178.379 175.800 0.317 0.000 1.096 119 F CA 1.482 59.588 58.000 0.177 0.000 1.275 119 F CB -0.742 38.337 39.000 0.131 0.000 1.008 119 F HN -0.106 nan 8.300 nan 0.000 0.480 120 A N -0.252 122.801 122.820 0.388 0.000 1.930 120 A HA -0.190 4.133 4.320 0.005 0.000 0.217 120 A C 2.059 179.831 177.584 0.313 0.000 1.175 120 A CA 1.408 53.616 52.037 0.286 0.000 0.627 120 A CB -1.482 17.657 19.000 0.230 0.000 0.815 120 A HN 0.501 nan 8.150 nan 0.000 0.443 121 F N 1.225 121.260 119.950 0.141 0.000 2.293 121 F HA 0.070 4.600 4.527 0.006 0.000 0.300 121 F C 2.331 178.167 175.800 0.060 0.000 1.086 121 F CA 0.476 58.535 58.000 0.098 0.000 1.375 121 F CB -0.573 38.500 39.000 0.121 0.000 1.045 121 F HN 0.232 nan 8.300 nan 0.000 0.516 122 A N -0.403 122.321 122.820 -0.160 0.000 2.076 122 A HA -0.174 4.150 4.320 0.005 0.000 0.220 122 A C 2.026 179.412 177.584 -0.330 0.000 1.160 122 A CA 1.450 53.282 52.037 -0.343 0.000 0.653 122 A CB -1.477 17.323 19.000 -0.333 0.000 0.801 122 A HN 0.402 nan 8.150 nan 0.000 0.455 123 F N -0.145 119.658 119.950 -0.245 0.000 2.206 123 F HA -0.011 4.519 4.527 0.005 0.000 0.298 123 F C 2.683 178.420 175.800 -0.106 0.000 1.090 123 F CA 0.983 58.890 58.000 -0.156 0.000 1.323 123 F CB -0.274 38.651 39.000 -0.124 0.000 1.028 123 F HN 0.258 nan 8.300 nan 0.000 0.492 124 A N 0.045 122.901 122.820 0.059 0.000 1.969 124 A HA -0.090 4.233 4.320 0.005 0.000 0.218 124 A C 2.156 179.655 177.584 -0.142 0.000 1.169 124 A CA 1.332 53.366 52.037 -0.005 0.000 0.635 124 A CB -0.949 18.094 19.000 0.073 0.000 0.810 124 A HN 0.390 nan 8.150 nan 0.000 0.445 125 I N -0.903 119.469 120.570 -0.329 0.000 2.439 125 I HA -0.152 4.021 4.170 0.005 0.000 0.251 125 I C 2.001 178.112 176.117 -0.010 0.000 1.139 125 I CA 0.475 61.632 61.300 -0.239 0.000 1.438 125 I CB -0.121 37.663 38.000 -0.360 0.000 1.085 125 I HN 0.188 nan 8.210 nan 0.000 0.427 126 L N 0.605 121.799 121.223 -0.048 0.000 2.217 126 L HA -0.036 4.307 4.340 0.005 0.000 0.211 126 L C 2.563 179.501 176.870 0.112 0.000 1.107 126 L CA 1.670 56.540 54.840 0.051 0.000 0.783 126 L CB -1.159 40.856 42.059 -0.074 0.000 0.919 126 L HN 0.174 nan 8.230 nan 0.000 0.442 127 A N -1.747 121.130 122.820 0.094 0.000 1.897 127 A HA -0.241 4.082 4.320 0.005 0.000 0.215 127 A C 2.258 179.918 177.584 0.127 0.000 1.181 127 A CA 1.167 53.272 52.037 0.115 0.000 0.620 127 A CB -0.852 18.223 19.000 0.125 0.000 0.821 127 A HN 0.449 nan 8.150 nan 0.000 0.443 128 Y N 0.290 120.606 120.300 0.027 0.000 2.070 128 Y HA -0.204 4.350 4.550 0.005 0.000 0.280 128 Y C 1.829 177.765 175.900 0.060 0.000 1.148 128 Y CA 1.950 60.099 58.100 0.081 0.000 1.125 128 Y CB -0.504 37.972 38.460 0.027 0.000 0.975 128 Y HN 0.180 nan 8.280 nan 0.000 0.492 129 L N 0.141 121.272 121.223 -0.154 0.000 2.353 129 L HA -0.173 4.170 4.340 0.005 0.000 0.220 129 L C 2.303 178.800 176.870 -0.621 0.000 1.133 129 L CA 2.082 56.632 54.840 -0.484 0.000 0.798 129 L CB -1.177 40.630 42.059 -0.421 0.000 0.922 129 L HN 0.334 nan 8.230 nan 0.000 0.445 130 T N -1.071 113.393 114.554 -0.150 0.000 2.809 130 T HA -0.062 4.291 4.350 0.005 0.000 0.260 130 T C 1.894 176.634 174.700 0.067 0.000 1.039 130 T CA 1.016 63.169 62.100 0.088 0.000 1.141 130 T CB -0.077 68.917 68.868 0.209 0.000 0.869 130 T HN 0.225 nan 8.240 nan 0.000 0.437 131 L N 0.305 121.574 121.223 0.077 0.000 2.156 131 L HA 0.065 4.408 4.340 0.005 0.000 0.208 131 L C 2.434 179.404 176.870 0.167 0.000 1.095 131 L CA 0.673 55.625 54.840 0.187 0.000 0.770 131 L CB -0.359 41.831 42.059 0.219 0.000 0.914 131 L HN 0.111 nan 8.230 nan 0.000 0.439 132 V N -1.052 118.852 119.914 -0.017 0.000 3.307 132 V HA -0.001 4.122 4.120 0.005 0.000 0.253 132 V C 1.450 177.601 176.094 0.096 0.000 1.149 132 V CA 0.835 63.119 62.300 -0.027 0.000 1.112 132 V CB 1.143 32.667 31.823 -0.498 0.000 0.777 132 V HN 0.303 nan 8.190 nan 0.000 0.464 133 L N -2.279 118.893 121.223 -0.087 0.000 3.112 133 L HA 0.339 4.682 4.340 0.005 0.000 0.166 133 L C 1.830 178.710 176.870 0.017 0.000 1.170 133 L CA 1.231 56.078 54.840 0.011 0.000 0.854 133 L CB -0.561 41.308 42.059 -0.317 0.000 1.424 133 L HN 0.147 nan 8.230 nan 0.000 0.542 134 F N 0.903 120.923 119.950 0.118 0.000 2.171 134 F HA -0.012 4.518 4.527 0.005 0.000 0.300 134 F C 2.806 178.645 175.800 0.065 0.000 1.090 134 F CA 1.727 59.770 58.000 0.072 0.000 1.293 134 F CB -0.960 38.063 39.000 0.038 0.000 1.013 134 F HN 0.146 nan 8.300 nan 0.000 0.486 135 R N 0.414 121.055 120.500 0.235 0.000 2.062 135 R HA -0.039 4.305 4.340 0.005 0.000 0.226 135 R C -0.595 175.797 176.300 0.153 0.000 1.125 135 R CA 0.940 57.148 56.100 0.180 0.000 0.966 135 R CB -1.361 29.057 30.300 0.197 0.000 0.861 135 R HN 0.120 nan 8.270 nan 0.000 0.433 136 P HA -0.177 nan 4.420 nan 0.000 0.217 136 P C 1.249 178.504 177.300 -0.075 0.000 1.151 136 P CA 1.252 64.439 63.100 0.145 0.000 0.849 136 P CB 0.071 31.926 31.700 0.259 0.000 0.787 137 V N -1.457 118.405 119.914 -0.085 0.000 2.379 137 V HA -0.201 3.922 4.120 0.005 0.000 0.245 137 V C 2.318 178.390 176.094 -0.037 0.000 1.044 137 V CA 1.758 63.976 62.300 -0.136 0.000 1.036 137 V CB -0.985 30.836 31.823 -0.004 0.000 0.664 137 V HN 0.118 nan 8.190 nan 0.000 0.453 138 M N -1.310 118.310 119.600 0.034 0.000 2.296 138 M HA -0.087 4.396 4.480 0.005 0.000 0.265 138 M C 1.997 178.311 176.300 0.025 0.000 1.064 138 M CA 1.686 57.009 55.300 0.038 0.000 1.109 138 M CB -0.172 32.464 32.600 0.061 0.000 1.396 138 M HN 0.288 nan 8.290 nan 0.000 0.430 139 M N -1.348 118.263 119.600 0.018 0.000 2.509 139 M HA 0.142 4.625 4.480 0.005 0.000 0.250 139 M C 1.249 177.608 176.300 0.099 0.000 1.132 139 M CA 0.663 55.960 55.300 -0.005 0.000 1.080 139 M CB 0.505 32.989 32.600 -0.193 0.000 1.408 139 M HN 0.512 nan 8.290 nan 0.000 0.484 140 G N 0.765 109.592 108.800 0.045 0.000 2.176 140 G HA2 -0.136 3.828 3.960 0.005 0.000 0.232 140 G HA3 -0.136 3.828 3.960 0.005 0.000 0.232 140 G C 0.028 174.900 174.900 -0.046 0.000 0.986 140 G CA -0.038 45.063 45.100 0.002 0.000 0.643 140 G HN 0.725 nan 8.290 nan 0.000 0.522 141 A N -1.446 121.381 122.820 0.011 0.000 2.517 141 A HA 0.609 4.933 4.320 0.005 0.000 0.297 141 A C 0.227 177.767 177.584 -0.072 0.000 1.050 141 A CA 0.157 52.121 52.037 -0.121 0.000 0.694 141 A CB 0.173 19.089 19.000 -0.139 0.000 1.277 141 A HN 0.603 nan 8.150 nan 0.000 0.400 142 W N 1.781 123.092 121.300 0.019 0.000 2.421 142 W HA 0.026 4.690 4.660 0.006 0.000 0.270 142 W C 2.066 178.435 176.519 -0.250 0.000 1.233 142 W CA 0.992 58.295 57.345 -0.070 0.000 1.226 142 W CB 0.241 29.652 29.460 -0.081 0.000 1.121 142 W HN 0.914 nan 8.180 nan 0.000 0.579 143 G N -0.357 108.411 108.800 -0.053 0.000 2.479 143 G HA2 -0.303 3.661 3.960 0.005 0.000 0.220 143 G HA3 -0.303 3.661 3.960 0.005 0.000 0.220 143 G C 0.940 175.779 174.900 -0.102 0.000 1.115 143 G CA 0.711 45.706 45.100 -0.174 0.000 0.757 143 G HN 0.273 nan 8.290 nan 0.000 0.560 144 Y N 1.196 121.571 120.300 0.126 0.000 2.509 144 Y HA 0.356 4.909 4.550 0.005 0.000 0.293 144 Y C 2.207 178.334 175.900 0.378 0.000 1.133 144 Y CA -0.516 57.738 58.100 0.256 0.000 1.283 144 Y CB -0.454 38.132 38.460 0.210 0.000 1.001 144 Y HN 0.255 nan 8.280 nan 0.000 0.555 145 A N 0.686 123.661 122.820 0.260 0.000 2.346 145 A HA 0.366 4.689 4.320 0.005 0.000 0.252 145 A C -0.128 177.243 177.584 -0.355 0.000 1.089 145 A CA -0.526 51.537 52.037 0.044 0.000 0.797 145 A CB -0.444 18.555 19.000 -0.002 0.000 1.047 145 A HN 0.266 nan 8.150 nan 0.000 0.494 146 F N 0.200 119.640 119.950 -0.850 0.000 2.375 146 F HA 0.670 5.200 4.527 0.005 0.000 0.333 146 F C -2.363 173.097 175.800 -0.566 0.000 1.104 146 F CA -3.332 53.953 58.000 -1.192 0.000 1.149 146 F CB 0.055 38.249 39.000 -1.343 0.000 1.190 146 F HN 0.288 nan 8.300 nan 0.000 0.533 147 P HA 0.054 nan 4.420 nan 0.000 0.277 147 P C -1.185 176.036 177.300 -0.131 0.000 1.240 147 P CA -0.135 62.648 63.100 -0.528 0.000 0.798 147 P CB 0.651 31.788 31.700 -0.938 0.000 0.979 148 Y N 0.569 120.808 120.300 -0.102 0.000 2.928 148 Y HA 0.448 5.001 4.550 0.005 0.000 0.390 148 Y C 1.367 177.226 175.900 -0.069 0.000 1.101 148 Y CA -0.720 57.336 58.100 -0.072 0.000 1.777 148 Y CB -0.480 37.932 38.460 -0.080 0.000 1.720 148 Y HN 0.345 nan 8.280 nan 0.000 0.484 149 G N -0.488 108.372 108.800 0.099 0.000 2.524 149 G HA2 0.447 4.410 3.960 0.005 0.000 0.310 149 G HA3 0.447 4.410 3.960 0.005 0.000 0.310 149 G C 0.641 175.606 174.900 0.110 0.000 1.279 149 G CA -0.625 44.526 45.100 0.084 0.000 0.974 149 G HN 0.326 nan 8.290 nan 0.000 0.484 150 I N -0.308 120.295 120.570 0.054 0.000 2.208 150 I HA -0.161 4.012 4.170 0.005 0.000 0.245 150 I C 1.785 177.865 176.117 -0.062 0.000 1.097 150 I CA 1.571 62.843 61.300 -0.047 0.000 1.363 150 I CB 0.079 37.985 38.000 -0.156 0.000 1.051 150 I HN 0.617 nan 8.210 nan 0.000 0.413 151 W N 0.009 121.437 121.300 0.212 0.000 2.872 151 W HA -0.024 4.639 4.660 0.005 0.000 0.266 151 W C 2.730 179.350 176.519 0.168 0.000 1.276 151 W CA 0.855 58.298 57.345 0.164 0.000 1.471 151 W CB -0.302 29.226 29.460 0.113 0.000 1.071 151 W HN 0.090 nan 8.180 nan 0.000 0.619 152 T N -2.368 112.408 114.554 0.369 0.000 2.995 152 T HA -0.238 4.115 4.350 0.005 0.000 0.269 152 T C 1.679 176.554 174.700 0.292 0.000 1.091 152 T CA 1.597 63.868 62.100 0.285 0.000 1.128 152 T CB -0.664 68.285 68.868 0.135 0.000 0.891 152 T HN 0.349 nan 8.240 nan 0.000 0.492 153 H N 1.539 120.718 119.070 0.183 0.000 2.436 153 H HA 0.172 4.731 4.556 0.005 0.000 0.294 153 H C 2.018 177.516 175.328 0.283 0.000 1.048 153 H CA 0.634 56.832 56.048 0.251 0.000 1.353 153 H CB -0.650 29.258 29.762 0.242 0.000 1.414 153 H HN 0.355 nan 8.280 nan 0.000 0.536 154 L N 0.848 121.945 121.223 -0.211 0.000 2.072 154 L HA -0.120 4.224 4.340 0.005 0.000 0.205 154 L C 2.171 179.108 176.870 0.110 0.000 1.079 154 L CA 1.256 56.017 54.840 -0.132 0.000 0.752 154 L CB -0.378 41.627 42.059 -0.090 0.000 0.906 154 L HN 0.170 nan 8.230 nan 0.000 0.436 155 D N -0.395 120.128 120.400 0.205 0.000 2.123 155 D HA -0.247 4.396 4.640 0.005 0.000 0.196 155 D C 1.761 178.195 176.300 0.223 0.000 0.992 155 D CA 1.286 55.414 54.000 0.215 0.000 0.833 155 D CB -0.218 40.729 40.800 0.244 0.000 0.954 155 D HN 0.437 nan 8.370 nan 0.000 0.455 156 W N 1.886 123.254 121.300 0.113 0.000 2.335 156 W HA -0.241 4.422 4.660 0.005 0.000 0.311 156 W C 2.181 178.739 176.519 0.065 0.000 1.213 156 W CA 1.339 58.755 57.345 0.118 0.000 1.274 156 W CB -0.477 29.084 29.460 0.167 0.000 1.148 156 W HN -0.249 nan 8.180 nan 0.000 0.498 157 V N 0.298 120.329 119.914 0.196 0.000 2.287 157 V HA -0.352 3.771 4.120 0.005 0.000 0.248 157 V C 2.484 178.447 176.094 -0.218 0.000 1.053 157 V CA 2.271 64.518 62.300 -0.088 0.000 1.027 157 V CB -1.395 30.467 31.823 0.065 0.000 0.646 157 V HN 0.235 nan 8.190 nan 0.000 0.447 158 S N 0.156 115.825 115.700 -0.051 0.000 2.356 158 S HA -0.188 4.285 4.470 0.005 0.000 0.223 158 S C 1.876 176.512 174.600 0.061 0.000 1.032 158 S CA 1.645 59.867 58.200 0.038 0.000 1.005 158 S CB -0.422 62.883 63.200 0.175 0.000 0.867 158 S HN 0.653 nan 8.310 nan 0.000 0.449 159 N N 0.640 119.335 118.700 -0.007 0.000 2.244 159 N HA -0.036 4.707 4.740 0.005 0.000 0.183 159 N C 1.710 177.118 175.510 -0.170 0.000 1.016 159 N CA 1.261 54.297 53.050 -0.024 0.000 0.866 159 N CB -0.736 37.736 38.487 -0.025 0.000 0.980 159 N HN 0.350 nan 8.380 nan 0.000 0.430 160 T N 0.271 114.571 114.554 -0.423 0.000 2.777 160 T HA -0.039 4.314 4.350 0.005 0.000 0.266 160 T C 1.975 176.449 174.700 -0.377 0.000 1.040 160 T CA 1.340 63.130 62.100 -0.517 0.000 1.141 160 T CB -0.572 67.636 68.868 -1.101 0.000 0.868 160 T HN 0.355 nan 8.240 nan 0.000 0.444 161 G N 0.194 108.655 108.800 -0.565 0.000 2.433 161 G HA2 -0.200 3.763 3.960 0.005 0.000 0.216 161 G HA3 -0.200 3.763 3.960 0.005 0.000 0.216 161 G C 1.143 175.909 174.900 -0.223 0.000 1.186 161 G CA 0.483 45.161 45.100 -0.704 0.000 0.779 161 G HN 0.477 nan 8.290 nan 0.000 0.543 162 Y N 1.318 121.578 120.300 -0.067 0.000 2.571 162 Y HA 0.036 4.589 4.550 0.005 0.000 0.294 162 Y C 3.013 178.886 175.900 -0.045 0.000 1.141 162 Y CA 1.063 59.163 58.100 -0.000 0.000 1.308 162 Y CB -0.390 38.055 38.460 -0.026 0.000 1.002 162 Y HN 0.099 nan 8.280 nan 0.000 0.551 163 T N -1.060 113.453 114.554 -0.068 0.000 3.051 163 T HA -0.147 4.206 4.350 0.005 0.000 0.269 163 T C 0.285 174.662 174.700 -0.537 0.000 1.127 163 T CA 1.218 63.106 62.100 -0.353 0.000 1.107 163 T CB -0.353 68.177 68.868 -0.563 0.000 0.898 163 T HN 0.370 nan 8.240 nan 0.000 0.517 164 Y N 0.124 120.553 120.300 0.216 0.000 2.660 164 Y HA 0.474 5.027 4.550 0.005 0.000 0.254 164 Y C 1.574 177.702 175.900 0.381 0.000 1.176 164 Y CA -0.451 57.847 58.100 0.331 0.000 1.195 164 Y CB 0.082 38.880 38.460 0.563 0.000 1.190 164 Y HN 0.250 nan 8.280 nan 0.000 0.535 165 G N 1.238 110.258 108.800 0.365 0.000 2.509 165 G HA2 -0.341 3.622 3.960 0.005 0.000 0.256 165 G HA3 -0.341 3.622 3.960 0.005 0.000 0.256 165 G C -0.389 174.732 174.900 0.367 0.000 1.152 165 G CA -0.183 45.130 45.100 0.355 0.000 0.951 165 G HN 0.328 nan 8.290 nan 0.000 0.559 166 N N 1.101 120.007 118.700 0.344 0.000 2.408 166 N HA 0.437 5.180 4.740 0.005 0.000 0.257 166 N C 0.651 176.352 175.510 0.319 0.000 1.064 166 N CA -0.454 52.751 53.050 0.258 0.000 0.952 166 N CB 0.502 39.218 38.487 0.381 0.000 1.093 166 N HN 0.390 nan 8.380 nan 0.000 0.490 167 F N 3.279 123.152 119.950 -0.128 0.000 2.604 167 F HA 0.047 4.577 4.527 0.005 0.000 0.298 167 F C 1.635 177.272 175.800 -0.271 0.000 1.131 167 F CA 0.766 58.649 58.000 -0.194 0.000 1.457 167 F CB -0.153 38.608 39.000 -0.399 0.000 1.095 167 F HN 0.736 nan 8.300 nan 0.000 0.574 168 H N -2.352 116.674 119.070 -0.074 0.000 2.390 168 H HA -0.252 4.307 4.556 0.005 0.000 0.298 168 H C 1.385 176.544 175.328 -0.281 0.000 1.106 168 H CA 1.731 57.697 56.048 -0.137 0.000 1.297 168 H CB -0.293 29.363 29.762 -0.176 0.000 1.375 168 H HN 0.251 nan 8.280 nan 0.000 0.509 169 Y N 0.662 120.953 120.300 -0.016 0.000 2.680 169 Y HA -0.084 4.469 4.550 0.005 0.000 0.303 169 Y C 1.027 176.840 175.900 -0.144 0.000 1.166 169 Y CA -0.108 58.033 58.100 0.069 0.000 1.344 169 Y CB -0.245 38.378 38.460 0.272 0.000 1.002 169 Y HN 0.172 nan 8.280 nan 0.000 0.537 170 N N 2.377 120.600 118.700 -0.795 0.000 2.431 170 N HA -0.007 4.736 4.740 0.005 0.000 0.265 170 N C -1.620 173.308 175.510 -0.970 0.000 1.184 170 N CA -1.969 49.992 53.050 -1.815 0.000 0.943 170 N CB 1.029 38.096 38.487 -2.367 0.000 1.080 170 N HN 0.020 nan 8.380 nan 0.000 0.477 171 P HA -0.179 nan 4.420 nan 0.000 0.215 171 P C 0.753 177.808 177.300 -0.407 0.000 1.157 171 P CA 1.474 64.246 63.100 -0.546 0.000 0.868 171 P CB 0.089 31.119 31.700 -1.117 0.000 0.788 172 A N -0.654 121.878 122.820 -0.480 0.000 2.067 172 A HA -0.202 4.121 4.320 0.005 0.000 0.219 172 A C 2.401 179.911 177.584 -0.123 0.000 1.158 172 A CA 1.245 53.172 52.037 -0.183 0.000 0.661 172 A CB -1.786 17.153 19.000 -0.102 0.000 0.801 172 A HN 0.286 nan 8.150 nan 0.000 0.452 173 H N -0.492 118.349 119.070 -0.381 0.000 2.403 173 H HA 0.039 4.599 4.556 0.005 0.000 0.298 173 H C 1.885 177.071 175.328 -0.237 0.000 1.059 173 H CA 1.607 57.483 56.048 -0.288 0.000 1.363 173 H CB -0.101 29.372 29.762 -0.482 0.000 1.410 173 H HN 0.480 nan 8.280 nan 0.000 0.528 174 M N 0.112 119.595 119.600 -0.195 0.000 2.159 174 M HA -0.146 4.337 4.480 0.005 0.000 0.263 174 M C 2.473 178.602 176.300 -0.285 0.000 1.063 174 M CA 1.423 56.582 55.300 -0.236 0.000 1.110 174 M CB -0.114 32.387 32.600 -0.165 0.000 1.374 174 M HN 0.211 nan 8.290 nan 0.000 0.411 175 I N -0.038 120.360 120.570 -0.287 0.000 2.252 175 I HA -0.210 3.963 4.170 0.005 0.000 0.245 175 I C 2.729 178.675 176.117 -0.285 0.000 1.102 175 I CA 1.048 62.096 61.300 -0.420 0.000 1.385 175 I CB -0.558 37.073 38.000 -0.616 0.000 1.064 175 I HN 0.238 nan 8.210 nan 0.000 0.414 176 A N 1.128 123.904 122.820 -0.073 0.000 1.902 176 A HA -0.170 4.153 4.320 0.005 0.000 0.217 176 A C 2.311 179.970 177.584 0.125 0.000 1.181 176 A CA 1.482 53.626 52.037 0.178 0.000 0.623 176 A CB -0.790 18.330 19.000 0.200 0.000 0.818 176 A HN 0.370 nan 8.150 nan 0.000 0.443 177 I N -0.296 120.149 120.570 -0.209 0.000 2.226 177 I HA -0.221 3.952 4.170 0.005 0.000 0.245 177 I C 2.651 178.437 176.117 -0.551 0.000 1.100 177 I CA 1.404 62.411 61.300 -0.489 0.000 1.374 177 I CB -0.361 37.217 38.000 -0.703 0.000 1.057 177 I HN 0.235 nan 8.210 nan 0.000 0.413 178 S N 0.688 116.145 115.700 -0.405 0.000 2.370 178 S HA -0.178 4.296 4.470 0.005 0.000 0.226 178 S C 1.822 176.294 174.600 -0.213 0.000 1.033 178 S CA 1.558 59.561 58.200 -0.328 0.000 1.011 178 S CB -0.359 62.577 63.200 -0.440 0.000 0.852 178 S HN 0.268 nan 8.310 nan 0.000 0.457 179 F N 0.437 120.309 119.950 -0.130 0.000 2.206 179 F HA 0.119 4.650 4.527 0.005 0.000 0.298 179 F C 1.800 177.521 175.800 -0.130 0.000 1.090 179 F CA 0.163 58.087 58.000 -0.127 0.000 1.323 179 F CB -0.768 38.131 39.000 -0.168 0.000 1.028 179 F HN 0.139 nan 8.300 nan 0.000 0.492 180 F N -1.015 118.994 119.950 0.098 0.000 2.102 180 F HA -0.223 4.307 4.527 0.005 0.000 0.298 180 F C 2.293 178.216 175.800 0.205 0.000 1.105 180 F CA 1.251 59.302 58.000 0.085 0.000 1.239 180 F CB -0.857 38.132 39.000 -0.019 0.000 0.991 180 F HN -0.133 nan 8.300 nan 0.000 0.474 181 F N 0.158 120.232 119.950 0.208 0.000 2.113 181 F HA -0.150 4.380 4.527 0.005 0.000 0.297 181 F C 2.640 178.482 175.800 0.070 0.000 1.103 181 F CA 1.514 59.574 58.000 0.099 0.000 1.248 181 F CB -1.864 37.155 39.000 0.032 0.000 0.999 181 F HN -0.126 nan 8.300 nan 0.000 0.475 182 T N -0.227 114.483 114.554 0.260 0.000 2.915 182 T HA -0.164 4.189 4.350 0.005 0.000 0.269 182 T C 1.974 176.758 174.700 0.140 0.000 1.071 182 T CA 1.133 63.326 62.100 0.155 0.000 1.132 182 T CB -0.392 68.531 68.868 0.093 0.000 0.878 182 T HN 0.315 nan 8.240 nan 0.000 0.479 183 N N 1.249 120.038 118.700 0.147 0.000 2.171 183 N HA -0.073 4.671 4.740 0.005 0.000 0.184 183 N C 2.099 177.669 175.510 0.100 0.000 1.021 183 N CA 1.216 54.319 53.050 0.089 0.000 0.854 183 N CB -0.136 38.367 38.487 0.026 0.000 0.994 183 N HN 0.378 nan 8.380 nan 0.000 0.426 184 A N 1.152 124.061 122.820 0.150 0.000 2.015 184 A HA -0.067 4.256 4.320 0.005 0.000 0.219 184 A C 2.091 179.735 177.584 0.099 0.000 1.163 184 A CA 0.643 52.760 52.037 0.132 0.000 0.646 184 A CB -0.447 18.652 19.000 0.166 0.000 0.806 184 A HN 0.396 nan 8.150 nan 0.000 0.448 185 L N -0.398 120.886 121.223 0.101 0.000 2.072 185 L HA 0.114 4.457 4.340 0.005 0.000 0.205 185 L C 2.428 179.351 176.870 0.088 0.000 1.079 185 L CA 2.251 57.142 54.840 0.086 0.000 0.752 185 L CB -0.968 41.142 42.059 0.085 0.000 0.906 185 L HN 0.245 nan 8.230 nan 0.000 0.436 186 A N -0.692 122.173 122.820 0.075 0.000 2.015 186 A HA -0.097 4.226 4.320 0.005 0.000 0.219 186 A C 2.183 179.800 177.584 0.054 0.000 1.163 186 A CA 1.585 53.650 52.037 0.047 0.000 0.646 186 A CB -0.817 18.190 19.000 0.012 0.000 0.806 186 A HN 0.504 nan 8.150 nan 0.000 0.448 187 L N -0.625 120.637 121.223 0.065 0.000 2.131 187 L HA 0.129 4.472 4.340 0.005 0.000 0.206 187 L C 2.588 179.508 176.870 0.084 0.000 1.087 187 L CA 1.821 56.707 54.840 0.078 0.000 0.767 187 L CB -0.695 41.407 42.059 0.071 0.000 0.917 187 L HN 0.294 nan 8.230 nan 0.000 0.441 188 A N -0.709 122.155 122.820 0.074 0.000 1.902 188 A HA -0.162 4.161 4.320 0.005 0.000 0.217 188 A C 2.153 179.780 177.584 0.071 0.000 1.181 188 A CA 1.815 53.890 52.037 0.064 0.000 0.623 188 A CB -0.841 18.195 19.000 0.061 0.000 0.818 188 A HN 0.395 nan 8.150 nan 0.000 0.443 189 L N -1.055 120.230 121.223 0.103 0.000 2.056 189 L HA -0.110 4.233 4.340 0.005 0.000 0.207 189 L C 2.337 179.266 176.870 0.098 0.000 1.078 189 L CA 2.398 57.328 54.840 0.150 0.000 0.749 189 L CB -1.032 41.135 42.059 0.181 0.000 0.901 189 L HN 0.665 nan 8.230 nan 0.000 0.433 190 H N -1.232 117.822 119.070 -0.026 0.000 2.363 190 H HA 0.001 4.560 4.556 0.005 0.000 0.301 190 H C 2.071 177.377 175.328 -0.036 0.000 1.074 190 H CA 1.542 57.545 56.048 -0.075 0.000 1.354 190 H CB -0.322 29.359 29.762 -0.135 0.000 1.397 190 H HN 0.268 nan 8.280 nan 0.000 0.516 191 G N -0.015 108.730 108.800 -0.091 0.000 2.421 191 G HA2 -0.264 3.699 3.960 0.005 0.000 0.216 191 G HA3 -0.264 3.699 3.960 0.005 0.000 0.216 191 G C 1.897 176.722 174.900 -0.125 0.000 1.171 191 G CA 0.993 46.025 45.100 -0.113 0.000 0.775 191 G HN 0.590 nan 8.290 nan 0.000 0.543 192 A N 0.165 122.940 122.820 -0.074 0.000 1.930 192 A HA 0.113 4.436 4.320 0.005 0.000 0.217 192 A C 2.341 179.851 177.584 -0.124 0.000 1.175 192 A CA 1.622 53.614 52.037 -0.075 0.000 0.627 192 A CB -0.391 18.592 19.000 -0.028 0.000 0.815 192 A HN 0.402 nan 8.150 nan 0.000 0.443 193 L N -0.116 121.038 121.223 -0.114 0.000 2.027 193 L HA -0.072 4.271 4.340 0.005 0.000 0.206 193 L C 2.401 179.176 176.870 -0.159 0.000 1.074 193 L CA 1.798 56.562 54.840 -0.127 0.000 0.745 193 L CB -0.532 41.528 42.059 0.001 0.000 0.898 193 L HN 0.154 nan 8.230 nan 0.000 0.433 194 V N -0.778 119.003 119.914 -0.223 0.000 2.343 194 V HA -0.252 3.871 4.120 0.005 0.000 0.247 194 V C 2.500 178.514 176.094 -0.133 0.000 1.051 194 V CA 1.329 63.518 62.300 -0.185 0.000 1.036 194 V CB -0.613 31.054 31.823 -0.260 0.000 0.654 194 V HN 0.335 nan 8.190 nan 0.000 0.451 195 L N 0.978 122.121 121.223 -0.133 0.000 2.093 195 L HA -0.110 4.233 4.340 0.005 0.000 0.208 195 L C 2.727 179.534 176.870 -0.105 0.000 1.085 195 L CA 2.340 57.119 54.840 -0.100 0.000 0.755 195 L CB -0.972 41.035 42.059 -0.086 0.000 0.904 195 L HN 0.584 nan 8.230 nan 0.000 0.435 196 S N -1.473 114.145 115.700 -0.136 0.000 2.406 196 S HA -0.031 4.442 4.470 0.005 0.000 0.228 196 S C 2.072 176.583 174.600 -0.148 0.000 1.020 196 S CA 0.650 58.756 58.200 -0.157 0.000 0.965 196 S CB -0.386 62.671 63.200 -0.239 0.000 0.798 196 S HN 0.302 nan 8.310 nan 0.000 0.488 197 A N 1.853 124.592 122.820 -0.135 0.000 1.898 197 A HA 0.512 4.835 4.320 0.005 0.000 0.214 197 A C 2.475 179.995 177.584 -0.106 0.000 1.183 197 A CA 1.276 53.240 52.037 -0.121 0.000 0.622 197 A CB -1.314 17.636 19.000 -0.083 0.000 0.824 197 A HN 0.833 nan 8.150 nan 0.000 0.444 198 A N -0.175 122.594 122.820 -0.086 0.000 2.014 198 A HA -0.014 4.309 4.320 0.005 0.000 0.218 198 A C 0.577 178.122 177.584 -0.065 0.000 1.163 198 A CA 1.241 53.238 52.037 -0.067 0.000 0.652 198 A CB -0.351 18.615 19.000 -0.056 0.000 0.808 198 A HN 0.565 nan 8.150 nan 0.000 0.449 199 N N 0.288 118.944 118.700 -0.072 0.000 2.844 199 N HA 0.302 5.045 4.740 0.005 0.000 0.268 199 N C -2.861 172.606 175.510 -0.072 0.000 1.574 199 N CA -1.096 51.916 53.050 -0.063 0.000 0.838 199 N CB 1.344 39.798 38.487 -0.054 0.000 1.177 199 N HN 0.321 nan 8.380 nan 0.000 0.495 200 P HA 0.055 nan 4.420 nan 0.000 0.275 200 P C -0.364 176.900 177.300 -0.059 0.000 1.270 200 P CA -0.266 62.785 63.100 -0.082 0.000 0.791 200 P CB 0.923 32.565 31.700 -0.097 0.000 1.089 201 E N 0.208 120.377 120.200 -0.052 0.000 2.585 201 E HA -0.069 4.284 4.350 0.005 0.000 0.252 201 E C 0.544 177.126 176.600 -0.031 0.000 0.981 201 E CA 0.401 56.779 56.400 -0.036 0.000 0.943 201 E CB 0.074 29.757 29.700 -0.027 0.000 0.923 201 E HN 0.234 nan 8.360 nan 0.000 0.486 202 K N 1.771 122.155 120.400 -0.027 0.000 2.477 202 K HA -0.173 4.150 4.320 0.005 0.000 0.275 202 K C 0.921 177.509 176.600 -0.019 0.000 1.054 202 K CA 1.222 57.495 56.287 -0.023 0.000 1.135 202 K CB -0.002 32.487 32.500 -0.018 0.000 0.854 202 K HN 0.825 nan 8.250 nan 0.000 0.484 203 G N 3.523 112.312 108.800 -0.019 0.000 2.349 203 G HA2 -0.249 3.714 3.960 0.005 0.000 0.213 203 G HA3 -0.249 3.714 3.960 0.005 0.000 0.213 203 G C -0.149 174.740 174.900 -0.018 0.000 1.044 203 G CA -0.051 45.040 45.100 -0.016 0.000 0.633 203 G HN 0.585 nan 8.290 nan 0.000 0.506 204 K N 1.576 121.962 120.400 -0.024 0.000 2.180 204 K HA 0.450 4.773 4.320 0.005 0.000 0.251 204 K C 0.377 176.956 176.600 -0.035 0.000 1.014 204 K CA -0.107 56.163 56.287 -0.028 0.000 0.913 204 K CB 0.531 33.010 32.500 -0.036 0.000 1.008 204 K HN 0.511 nan 8.250 nan 0.000 0.490 205 E N 1.436 121.615 120.200 -0.035 0.000 2.383 205 E HA 0.011 4.364 4.350 0.005 0.000 0.264 205 E C -0.168 176.392 176.600 -0.065 0.000 1.050 205 E CA -0.179 56.198 56.400 -0.038 0.000 0.896 205 E CB 0.527 30.212 29.700 -0.026 0.000 0.982 205 E HN 0.300 nan 8.360 nan 0.000 0.424 206 M N 2.358 121.921 119.600 -0.061 0.000 2.261 206 M HA -0.055 4.428 4.480 0.005 0.000 0.350 206 M C 0.443 176.669 176.300 -0.123 0.000 1.343 206 M CA 0.475 55.727 55.300 -0.081 0.000 1.003 206 M CB 0.206 32.773 32.600 -0.055 0.000 1.848 206 M HN 0.304 nan 8.290 nan 0.000 0.456 207 R N 1.219 121.601 120.500 -0.197 0.000 2.747 207 R HA 0.385 4.728 4.340 0.005 0.000 0.278 207 R C 0.206 176.431 176.300 -0.125 0.000 1.153 207 R CA -0.093 55.788 56.100 -0.365 0.000 1.206 207 R CB 0.394 30.414 30.300 -0.467 0.000 1.161 207 R HN 0.771 nan 8.270 nan 0.000 0.589 208 T N -3.201 111.382 114.554 0.049 0.000 2.927 208 T HA 0.432 4.786 4.350 0.005 0.000 0.286 208 T C -1.992 172.803 174.700 0.158 0.000 1.040 208 T CA -1.915 60.277 62.100 0.154 0.000 1.010 208 T CB 1.711 70.704 68.868 0.208 0.000 1.177 208 T HN 0.202 nan 8.240 nan 0.000 0.546 209 P HA -0.078 nan 4.420 nan 0.000 0.216 209 P C 0.625 177.978 177.300 0.089 0.000 1.150 209 P CA 1.201 64.350 63.100 0.080 0.000 0.843 209 P CB -0.132 31.599 31.700 0.051 0.000 0.787 210 D N -2.234 118.213 120.400 0.079 0.000 2.144 210 D HA -0.177 4.466 4.640 0.005 0.000 0.199 210 D C 1.881 178.189 176.300 0.012 0.000 0.984 210 D CA 1.097 55.106 54.000 0.015 0.000 0.834 210 D CB -0.882 39.891 40.800 -0.045 0.000 0.955 210 D HN 0.397 nan 8.370 nan 0.000 0.465 211 H N 0.613 119.709 119.070 0.043 0.000 2.357 211 H HA -0.006 4.553 4.556 0.005 0.000 0.301 211 H C 1.861 177.256 175.328 0.112 0.000 1.082 211 H CA 1.040 57.127 56.048 0.066 0.000 1.342 211 H CB 0.173 29.964 29.762 0.049 0.000 1.389 211 H HN 0.334 nan 8.280 nan 0.000 0.511 212 E N 0.709 121.048 120.200 0.231 0.000 2.058 212 E HA -0.153 4.200 4.350 0.005 0.000 0.194 212 E C 1.809 178.551 176.600 0.238 0.000 0.997 212 E CA 1.045 57.574 56.400 0.215 0.000 0.801 212 E CB 0.061 29.838 29.700 0.130 0.000 0.746 212 E HN 0.442 nan 8.360 nan 0.000 0.450 213 D N 0.099 120.581 120.400 0.137 0.000 2.144 213 D HA -0.110 4.534 4.640 0.005 0.000 0.199 213 D C 1.934 178.296 176.300 0.103 0.000 0.984 213 D CA 1.259 55.311 54.000 0.086 0.000 0.834 213 D CB -0.220 40.591 40.800 0.019 0.000 0.955 213 D HN 0.146 nan 8.370 nan 0.000 0.465 214 T N 0.574 115.191 114.554 0.105 0.000 2.812 214 T HA -0.113 4.240 4.350 0.005 0.000 0.264 214 T C 1.681 176.436 174.700 0.092 0.000 1.042 214 T CA 0.394 62.536 62.100 0.070 0.000 1.140 214 T CB -0.373 68.514 68.868 0.032 0.000 0.870 214 T HN 0.115 nan 8.240 nan 0.000 0.445 215 F N 1.054 121.040 119.950 0.061 0.000 2.095 215 F HA -0.044 4.486 4.527 0.006 0.000 0.298 215 F C 1.781 177.557 175.800 -0.039 0.000 1.104 215 F CA 1.110 59.123 58.000 0.022 0.000 1.232 215 F CB -0.488 38.546 39.000 0.057 0.000 0.987 215 F HN 0.094 nan 8.300 nan 0.000 0.475 216 F N 0.298 120.226 119.950 -0.037 0.000 2.325 216 F HA -0.023 4.507 4.527 0.005 0.000 0.299 216 F C 2.542 178.243 175.800 -0.165 0.000 1.090 216 F CA 1.150 59.065 58.000 -0.141 0.000 1.392 216 F CB -0.322 38.684 39.000 0.011 0.000 1.053 216 F HN -0.178 nan 8.300 nan 0.000 0.521 217 R N 0.263 120.769 120.500 0.010 0.000 2.090 217 R HA -0.117 4.226 4.340 0.005 0.000 0.228 217 R C 1.856 178.101 176.300 -0.092 0.000 1.110 217 R CA 1.508 57.600 56.100 -0.012 0.000 0.973 217 R CB -0.392 29.908 30.300 -0.000 0.000 0.869 217 R HN 0.076 nan 8.270 nan 0.000 0.440 218 D N -0.006 120.296 120.400 -0.164 0.000 2.097 218 D HA -0.169 4.474 4.640 0.005 0.000 0.195 218 D C 1.669 177.794 176.300 -0.291 0.000 0.989 218 D CA 0.938 54.817 54.000 -0.202 0.000 0.827 218 D CB -0.144 40.529 40.800 -0.213 0.000 0.966 218 D HN 0.078 nan 8.370 nan 0.000 0.456 219 L N -0.290 120.626 121.223 -0.513 0.000 2.027 219 L HA -0.060 4.283 4.340 0.005 0.000 0.206 219 L C 1.867 178.540 176.870 -0.328 0.000 1.074 219 L CA 1.490 55.991 54.840 -0.564 0.000 0.745 219 L CB -0.013 41.417 42.059 -1.049 0.000 0.898 219 L HN -0.084 nan 8.230 nan 0.000 0.433 220 V N -1.437 118.329 119.914 -0.246 0.000 3.548 220 V HA 0.416 4.539 4.120 0.005 0.000 0.279 220 V C 1.331 177.445 176.094 0.033 0.000 1.446 220 V CA 0.573 62.836 62.300 -0.062 0.000 1.023 220 V CB 0.511 32.349 31.823 0.026 0.000 0.820 220 V HN 0.622 nan 8.190 nan 0.000 0.438 221 G N 0.198 109.012 108.800 0.023 0.000 2.157 221 G HA2 -0.302 3.661 3.960 0.005 0.000 0.248 221 G HA3 -0.302 3.661 3.960 0.005 0.000 0.248 221 G C -0.187 174.823 174.900 0.182 0.000 0.979 221 G CA 0.569 45.710 45.100 0.069 0.000 0.650 221 G HN 0.678 nan 8.290 nan 0.000 0.529 222 Y N -0.050 120.291 120.300 0.068 0.000 2.565 222 Y HA 0.616 5.169 4.550 0.005 0.000 0.330 222 Y C -0.868 175.127 175.900 0.158 0.000 1.150 222 Y CA -0.627 57.524 58.100 0.087 0.000 1.055 222 Y CB 1.607 40.107 38.460 0.067 0.000 1.337 222 Y HN 0.641 nan 8.280 nan 0.000 0.457 223 S N 5.672 120.909 115.700 -0.772 0.000 2.532 223 S HA 0.441 4.914 4.470 0.005 0.000 0.299 223 S C 0.097 174.050 174.600 -1.079 0.000 1.105 223 S CA -0.674 57.174 58.200 -0.588 0.000 1.018 223 S CB 1.088 64.143 63.200 -0.241 0.000 1.021 223 S HN 0.862 nan 8.310 nan 0.000 0.483 224 I N 3.913 124.103 120.570 -0.633 0.000 3.059 224 I HA 0.279 4.452 4.170 0.005 0.000 0.270 224 I C 0.901 176.896 176.117 -0.204 0.000 1.238 224 I CA 1.257 62.354 61.300 -0.337 0.000 1.478 224 I CB -0.324 37.640 38.000 -0.060 0.000 1.097 224 I HN 1.043 nan 8.210 nan 0.000 0.455 225 G N 0.046 108.724 108.800 -0.203 0.000 2.663 225 G HA2 -0.256 3.707 3.960 0.005 0.000 0.686 225 G HA3 -0.256 3.707 3.960 0.005 0.000 0.686 225 G C 0.457 175.318 174.900 -0.065 0.000 1.246 225 G CA -0.104 44.934 45.100 -0.102 0.000 0.795 225 G HN 0.265 nan 8.290 nan 0.000 0.627 226 T N -0.939 113.611 114.554 -0.007 0.000 2.995 226 T HA 0.048 4.401 4.350 0.005 0.000 0.269 226 T C 2.416 177.185 174.700 0.115 0.000 1.091 226 T CA 2.049 64.182 62.100 0.054 0.000 1.128 226 T CB -0.002 68.929 68.868 0.104 0.000 0.891 226 T HN 1.324 nan 8.240 nan 0.000 0.492 227 L N 1.797 123.059 121.223 0.064 0.000 2.095 227 L HA 0.405 4.749 4.340 0.005 0.000 0.204 227 L C 2.629 179.525 176.870 0.043 0.000 1.080 227 L CA 1.905 56.786 54.840 0.070 0.000 0.759 227 L CB -1.129 40.941 42.059 0.018 0.000 0.914 227 L HN 0.325 nan 8.230 nan 0.000 0.439 228 G N -0.425 108.371 108.800 -0.007 0.000 2.422 228 G HA2 -0.261 3.703 3.960 0.005 0.000 0.218 228 G HA3 -0.261 3.703 3.960 0.005 0.000 0.218 228 G C 1.565 176.407 174.900 -0.096 0.000 1.140 228 G CA 0.857 45.939 45.100 -0.031 0.000 0.775 228 G HN 0.420 nan 8.290 nan 0.000 0.545 229 I N 0.333 120.785 120.570 -0.197 0.000 2.394 229 I HA -0.033 4.141 4.170 0.005 0.000 0.251 229 I C 2.350 178.188 176.117 -0.464 0.000 1.136 229 I CA 1.154 62.239 61.300 -0.358 0.000 1.425 229 I CB -0.314 37.401 38.000 -0.474 0.000 1.079 229 I HN 0.284 nan 8.210 nan 0.000 0.425 230 H N -0.749 118.167 119.070 -0.255 0.000 2.395 230 H HA 0.014 4.573 4.556 0.005 0.000 0.299 230 H C 2.333 177.572 175.328 -0.148 0.000 1.070 230 H CA 1.259 57.166 56.048 -0.234 0.000 1.356 230 H CB -0.082 29.561 29.762 -0.199 0.000 1.401 230 H HN 0.155 nan 8.280 nan 0.000 0.524 231 R N 0.268 120.766 120.500 -0.004 0.000 2.073 231 R HA -0.119 4.224 4.340 0.005 0.000 0.234 231 R C 2.040 178.317 176.300 -0.040 0.000 1.134 231 R CA 1.063 57.153 56.100 -0.017 0.000 0.952 231 R CB -0.336 29.958 30.300 -0.010 0.000 0.850 231 R HN 0.232 nan 8.270 nan 0.000 0.433 232 L N -0.317 120.868 121.223 -0.062 0.000 2.056 232 L HA 0.057 4.400 4.340 0.005 0.000 0.207 232 L C 2.030 178.856 176.870 -0.072 0.000 1.078 232 L CA 2.255 57.061 54.840 -0.057 0.000 0.749 232 L CB -0.957 41.066 42.059 -0.059 0.000 0.901 232 L HN 0.238 nan 8.230 nan 0.000 0.433 233 G N -0.403 108.335 108.800 -0.103 0.000 2.422 233 G HA2 -0.237 3.726 3.960 0.005 0.000 0.218 233 G HA3 -0.237 3.726 3.960 0.005 0.000 0.218 233 G C 1.651 176.503 174.900 -0.080 0.000 1.146 233 G CA 0.910 45.953 45.100 -0.094 0.000 0.769 233 G HN 0.408 nan 8.290 nan 0.000 0.547 234 L N -0.150 121.033 121.223 -0.067 0.000 2.027 234 L HA 0.059 4.402 4.340 0.005 0.000 0.206 234 L C 2.710 179.500 176.870 -0.134 0.000 1.074 234 L CA 0.876 55.678 54.840 -0.063 0.000 0.745 234 L CB -0.184 41.867 42.059 -0.013 0.000 0.898 234 L HN 0.136 nan 8.230 nan 0.000 0.433 235 L N -0.270 120.878 121.223 -0.126 0.000 2.141 235 L HA -0.196 4.147 4.340 0.005 0.000 0.209 235 L C 2.399 179.105 176.870 -0.273 0.000 1.094 235 L CA 1.433 56.165 54.840 -0.180 0.000 0.763 235 L CB -0.459 41.538 42.059 -0.104 0.000 0.908 235 L HN 0.365 nan 8.230 nan 0.000 0.437 236 L N -1.561 119.542 121.223 -0.200 0.000 2.131 236 L HA -0.113 4.230 4.340 0.005 0.000 0.206 236 L C 2.559 179.224 176.870 -0.341 0.000 1.087 236 L CA 0.510 55.218 54.840 -0.220 0.000 0.767 236 L CB -0.330 41.728 42.059 -0.002 0.000 0.917 236 L HN 0.140 nan 8.230 nan 0.000 0.441 237 S N 0.340 115.880 115.700 -0.267 0.000 2.353 237 S HA -0.170 4.303 4.470 0.005 0.000 0.222 237 S C 1.881 176.253 174.600 -0.380 0.000 1.035 237 S CA 1.302 59.326 58.200 -0.293 0.000 1.025 237 S CB -0.293 62.803 63.200 -0.173 0.000 0.902 237 S HN 0.150 nan 8.310 nan 0.000 0.440 238 L N 1.565 122.529 121.223 -0.431 0.000 2.093 238 L HA 0.025 4.368 4.340 0.005 0.000 0.208 238 L C 2.464 179.017 176.870 -0.527 0.000 1.085 238 L CA 1.375 55.831 54.840 -0.641 0.000 0.755 238 L CB -1.049 40.459 42.059 -0.919 0.000 0.904 238 L HN 0.186 nan 8.230 nan 0.000 0.435 239 S N -0.651 114.712 115.700 -0.562 0.000 2.383 239 S HA -0.130 4.343 4.470 0.005 0.000 0.227 239 S C 2.194 176.613 174.600 -0.302 0.000 1.026 239 S CA 0.947 58.799 58.200 -0.579 0.000 0.981 239 S CB -0.371 61.974 63.200 -1.424 0.000 0.818 239 S HN 0.500 nan 8.310 nan 0.000 0.472 240 A N 1.125 123.671 122.820 -0.457 0.000 1.908 240 A HA -0.087 4.236 4.320 0.005 0.000 0.218 240 A C 2.291 179.846 177.584 -0.048 0.000 1.181 240 A CA 1.721 53.565 52.037 -0.322 0.000 0.627 240 A CB -0.840 17.448 19.000 -1.186 0.000 0.818 240 A HN 0.367 nan 8.150 nan 0.000 0.445 241 V N -1.528 118.331 119.914 -0.091 0.000 2.591 241 V HA -0.134 3.989 4.120 0.005 0.000 0.249 241 V C 2.188 178.370 176.094 0.146 0.000 1.053 241 V CA 1.590 63.955 62.300 0.109 0.000 1.068 241 V CB -0.846 31.028 31.823 0.085 0.000 0.689 241 V HN 0.636 nan 8.190 nan 0.000 0.462 242 F N 0.514 120.464 119.950 0.001 0.000 2.134 242 F HA -0.165 4.365 4.527 0.005 0.000 0.299 242 F C 1.936 177.629 175.800 -0.179 0.000 1.097 242 F CA 1.759 59.720 58.000 -0.066 0.000 1.264 242 F CB -0.281 38.595 39.000 -0.207 0.000 1.001 242 F HN 0.153 nan 8.300 nan 0.000 0.479 243 F N -0.006 120.007 119.950 0.106 0.000 2.367 243 F HA -0.067 4.463 4.527 0.005 0.000 0.298 243 F C 2.574 178.374 175.800 -0.000 0.000 1.094 243 F CA 1.174 59.208 58.000 0.056 0.000 1.409 243 F CB -0.926 38.206 39.000 0.219 0.000 1.064 243 F HN -0.109 nan 8.300 nan 0.000 0.528 244 S N 0.159 115.989 115.700 0.216 0.000 2.343 244 S HA -0.198 4.275 4.470 0.005 0.000 0.219 244 S C 2.441 177.095 174.600 0.091 0.000 1.033 244 S CA 1.213 59.529 58.200 0.192 0.000 1.014 244 S CB -0.826 62.532 63.200 0.263 0.000 0.915 244 S HN 0.353 nan 8.310 nan 0.000 0.435 245 A N 1.284 124.109 122.820 0.007 0.000 1.908 245 A HA -0.100 4.223 4.320 0.005 0.000 0.218 245 A C 2.131 179.634 177.584 -0.134 0.000 1.181 245 A CA 1.596 53.607 52.037 -0.042 0.000 0.627 245 A CB -0.742 18.202 19.000 -0.094 0.000 0.818 245 A HN 0.431 nan 8.150 nan 0.000 0.445 246 L N 0.362 121.391 121.223 -0.323 0.000 2.201 246 L HA -0.152 4.191 4.340 0.005 0.000 0.212 246 L C 2.560 179.368 176.870 -0.104 0.000 1.105 246 L CA 2.249 56.899 54.840 -0.316 0.000 0.775 246 L CB -0.695 41.050 42.059 -0.523 0.000 0.913 246 L HN 0.654 nan 8.230 nan 0.000 0.440 247 C N -1.523 117.757 119.300 -0.033 0.000 2.467 247 C HA 0.004 4.467 4.460 0.005 0.000 0.279 247 C C 2.396 177.430 174.990 0.073 0.000 1.347 247 C CA 0.137 59.137 59.018 -0.030 0.000 1.748 247 C CB -0.694 27.035 27.740 -0.019 0.000 1.977 247 C HN 0.551 nan 8.230 nan 0.000 0.501 248 M N 0.640 120.316 119.600 0.126 0.000 2.334 248 M HA 0.212 4.695 4.480 0.005 0.000 0.266 248 M C 2.025 178.407 176.300 0.137 0.000 1.082 248 M CA 0.968 56.378 55.300 0.183 0.000 1.141 248 M CB -1.058 31.672 32.600 0.216 0.000 1.380 248 M HN 0.490 nan 8.290 nan 0.000 0.440 249 I N -0.030 120.592 120.570 0.087 0.000 3.111 249 I HA -0.182 3.991 4.170 0.005 0.000 0.272 249 I C 1.905 178.055 176.117 0.054 0.000 1.268 249 I CA 0.461 61.806 61.300 0.076 0.000 1.467 249 I CB 0.167 38.195 38.000 0.047 0.000 1.087 249 I HN 0.050 nan 8.210 nan 0.000 0.467 250 I N -0.145 120.459 120.570 0.056 0.000 2.716 250 I HA -0.049 4.124 4.170 0.005 0.000 0.259 250 I C 0.915 177.090 176.117 0.096 0.000 1.172 250 I CA 0.835 62.174 61.300 0.065 0.000 1.478 250 I CB -0.014 38.018 38.000 0.053 0.000 1.104 250 I HN -0.002 nan 8.210 nan 0.000 0.439 251 T N 0.476 115.108 114.554 0.130 0.000 2.869 251 T HA 0.422 4.775 4.350 0.005 0.000 0.295 251 T C 1.006 175.692 174.700 -0.024 0.000 0.987 251 T CA 0.312 62.440 62.100 0.048 0.000 1.109 251 T CB 0.890 69.829 68.868 0.117 0.000 0.932 251 T HN 0.498 nan 8.240 nan 0.000 0.518 252 G N 2.317 111.099 108.800 -0.030 0.000 2.189 252 G HA2 -0.346 3.617 3.960 0.005 0.000 0.267 252 G HA3 -0.346 3.617 3.960 0.005 0.000 0.267 252 G C 0.901 175.874 174.900 0.122 0.000 0.975 252 G CA 1.407 46.585 45.100 0.130 0.000 0.644 252 G HN 0.984 nan 8.290 nan 0.000 0.537 253 T N -3.224 111.359 114.554 0.048 0.000 3.221 253 T HA 0.455 4.809 4.350 0.005 0.000 0.250 253 T C 2.042 176.753 174.700 0.019 0.000 0.988 253 T CA 0.942 63.094 62.100 0.088 0.000 1.163 253 T CB 0.082 68.979 68.868 0.048 0.000 1.098 253 T HN 0.197 nan 8.240 nan 0.000 0.422 254 I N -0.633 119.847 120.570 -0.150 0.000 3.708 254 I HA 0.402 4.575 4.170 0.005 0.000 0.302 254 I C 0.092 175.858 176.117 -0.586 0.000 1.255 254 I CA -0.169 60.993 61.300 -0.231 0.000 1.362 254 I CB 0.805 38.777 38.000 -0.048 0.000 1.100 254 I HN 0.405 nan 8.210 nan 0.000 0.434 255 W N -0.017 120.753 121.300 -0.882 0.000 2.739 255 W HA 0.243 4.906 4.660 0.005 0.000 0.331 255 W C -1.001 174.962 176.519 -0.927 0.000 1.049 255 W CA -0.539 56.182 57.345 -1.038 0.000 1.234 255 W CB 1.827 30.668 29.460 -1.031 0.000 1.404 255 W HN -0.065 nan 8.180 nan 0.000 0.477 256 F N 0.610 120.049 119.950 -0.852 0.000 2.640 256 F HA 0.145 4.675 4.527 0.005 0.000 0.285 256 F C 1.324 176.905 175.800 -0.365 0.000 1.031 256 F CA -0.161 57.610 58.000 -0.382 0.000 1.240 256 F CB -0.592 38.225 39.000 -0.305 0.000 1.011 256 F HN -0.009 nan 8.300 nan 0.000 0.656 257 D N 1.055 121.056 120.400 -0.666 0.000 2.274 257 D HA 0.039 4.682 4.640 0.005 0.000 0.256 257 D C 0.334 176.719 176.300 0.140 0.000 1.274 257 D CA 0.215 54.037 54.000 -0.296 0.000 0.998 257 D CB 0.168 40.715 40.800 -0.422 0.000 1.139 257 D HN -0.015 nan 8.370 nan 0.000 0.540 258 Q N -0.385 119.575 119.800 0.267 0.000 2.304 258 Q HA 0.027 4.371 4.340 0.005 0.000 0.260 258 Q C 0.815 177.207 176.000 0.653 0.000 0.965 258 Q CA -0.045 56.004 55.803 0.410 0.000 0.898 258 Q CB 0.688 29.587 28.738 0.268 0.000 1.196 258 Q HN 0.542 nan 8.270 nan 0.000 0.402 259 W N 1.957 123.612 121.300 0.591 0.000 2.374 259 W HA -0.166 4.497 4.660 0.005 0.000 0.288 259 W C 1.971 178.694 176.519 0.340 0.000 1.218 259 W CA 0.691 58.224 57.345 0.312 0.000 1.245 259 W CB 0.170 29.677 29.460 0.078 0.000 1.126 259 W HN 0.543 nan 8.180 nan 0.000 0.545 260 V N 0.826 121.019 119.914 0.466 0.000 2.568 260 V HA -0.281 3.842 4.120 0.005 0.000 0.253 260 V C 1.534 177.871 176.094 0.406 0.000 1.072 260 V CA 2.373 64.754 62.300 0.135 0.000 1.084 260 V CB -0.454 31.053 31.823 -0.526 0.000 0.676 260 V HN 0.061 nan 8.190 nan 0.000 0.469 261 D N -1.169 119.498 120.400 0.446 0.000 2.264 261 D HA -0.188 4.455 4.640 0.005 0.000 0.208 261 D C 1.568 178.178 176.300 0.516 0.000 0.966 261 D CA 1.293 55.553 54.000 0.433 0.000 0.864 261 D CB -0.299 40.752 40.800 0.419 0.000 0.933 261 D HN 0.798 nan 8.370 nan 0.000 0.499 262 W N 0.753 122.254 121.300 0.334 0.000 2.342 262 W HA -0.211 4.452 4.660 0.005 0.000 0.297 262 W C 1.289 177.899 176.519 0.152 0.000 1.213 262 W CA 1.113 58.499 57.345 0.068 0.000 1.251 262 W CB -0.617 28.559 29.460 -0.472 0.000 1.136 262 W HN -0.029 nan 8.180 nan 0.000 0.526 263 W N 0.675 122.147 121.300 0.287 0.000 2.721 263 W HA -0.097 4.566 4.660 0.005 0.000 0.245 263 W C 2.187 178.654 176.519 -0.088 0.000 1.276 263 W CA 0.554 57.912 57.345 0.021 0.000 1.342 263 W CB -0.749 28.820 29.460 0.182 0.000 1.135 263 W HN -0.103 nan 8.180 nan 0.000 0.654 264 Q N 0.267 120.167 119.800 0.167 0.000 2.364 264 Q HA -0.177 4.166 4.340 0.005 0.000 0.207 264 Q C 2.090 178.111 176.000 0.035 0.000 0.970 264 Q CA 1.365 57.230 55.803 0.103 0.000 0.888 264 Q CB -1.088 27.733 28.738 0.137 0.000 0.951 264 Q HN 0.729 nan 8.270 nan 0.000 0.469 265 W N -0.990 120.242 121.300 -0.113 0.000 2.374 265 W HA -0.160 4.503 4.660 0.005 0.000 0.288 265 W C 1.439 177.944 176.519 -0.025 0.000 1.218 265 W CA 0.320 57.582 57.345 -0.139 0.000 1.245 265 W CB -1.167 28.101 29.460 -0.320 0.000 1.126 265 W HN 0.228 nan 8.180 nan 0.000 0.545 266 W N 2.206 122.905 121.300 -1.001 0.000 2.476 266 W HA -0.092 4.571 4.660 0.005 0.000 0.281 266 W C 1.883 178.283 176.519 -0.199 0.000 1.230 266 W CA 1.690 58.499 57.345 -0.894 0.000 1.287 266 W CB -0.448 28.366 29.460 -1.077 0.000 1.108 266 W HN -0.238 nan 8.180 nan 0.000 0.567 267 V N 1.635 121.461 119.914 -0.147 0.000 2.302 267 V HA -0.210 3.913 4.120 0.005 0.000 0.243 267 V C 2.144 178.191 176.094 -0.077 0.000 1.036 267 V CA 1.637 63.861 62.300 -0.127 0.000 1.020 267 V CB -0.725 31.075 31.823 -0.039 0.000 0.657 267 V HN -0.141 nan 8.190 nan 0.000 0.453 268 K N 0.264 120.627 120.400 -0.063 0.000 2.525 268 K HA 0.135 4.458 4.320 0.005 0.000 0.192 268 K C 0.395 176.906 176.600 -0.147 0.000 1.029 268 K CA -0.138 56.111 56.287 -0.064 0.000 1.029 268 K CB -0.748 31.744 32.500 -0.013 0.000 0.814 268 K HN 0.235 nan 8.250 nan 0.000 0.503 269 L N 3.452 124.516 121.223 -0.265 0.000 2.540 269 L HA -0.020 4.323 4.340 0.005 0.000 0.276 269 L C -1.638 174.718 176.870 -0.857 0.000 1.212 269 L CA -0.911 53.568 54.840 -0.601 0.000 0.893 269 L CB 0.079 41.594 42.059 -0.906 0.000 1.138 269 L HN 0.063 nan 8.230 nan 0.000 0.491 270 P HA -0.085 nan 4.420 nan 0.000 0.321 270 P C 0.393 177.384 177.300 -0.514 0.000 1.338 270 P CA 0.789 63.648 63.100 -0.402 0.000 0.764 270 P CB 0.030 31.671 31.700 -0.098 0.000 1.641 271 W N -2.188 119.024 121.300 -0.147 0.000 1.685 271 W HA -0.330 4.333 4.660 0.005 0.000 0.304 271 W C 1.498 178.010 176.519 -0.012 0.000 1.838 271 W CA 2.098 59.365 57.345 -0.129 0.000 2.200 271 W CB -3.052 26.264 29.460 -0.241 0.000 0.945 271 W HN 0.477 nan 8.180 nan 0.000 0.452 272 W N 0.849 122.024 121.300 -0.208 0.000 3.003 272 W HA 0.673 5.336 4.660 0.005 0.000 0.257 272 W C 2.017 178.406 176.519 -0.217 0.000 1.308 272 W CA 0.994 58.240 57.345 -0.165 0.000 1.529 272 W CB -1.882 27.469 29.460 -0.182 0.000 1.115 272 W HN 0.460 nan 8.180 nan 0.000 0.659 273 A N 2.070 124.953 122.820 0.105 0.000 1.917 273 A HA -0.292 4.032 4.320 0.005 0.000 0.219 273 A C 1.598 179.187 177.584 0.008 0.000 1.182 273 A CA 2.214 54.268 52.037 0.028 0.000 0.633 273 A CB -1.021 17.938 19.000 -0.069 0.000 0.819 273 A HN 0.515 nan 8.150 nan 0.000 0.448 274 N N -1.203 117.507 118.700 0.017 0.000 2.203 274 N HA 0.305 5.048 4.740 0.005 0.000 0.207 274 N C -0.454 175.069 175.510 0.022 0.000 1.130 274 N CA -0.239 52.819 53.050 0.014 0.000 0.861 274 N CB 0.419 38.913 38.487 0.012 0.000 1.005 274 N HN 0.438 nan 8.380 nan 0.000 0.507 275 I N 2.932 123.524 120.570 0.036 0.000 2.598 275 I HA 0.102 4.276 4.170 0.005 0.000 0.284 275 I C -1.657 174.464 176.117 0.008 0.000 1.140 275 I CA -1.562 59.758 61.300 0.033 0.000 1.420 275 I CB 0.256 38.288 38.000 0.053 0.000 1.387 275 I HN -0.056 nan 8.210 nan 0.000 0.553 276 P HA 0.344 nan 4.420 nan 0.000 0.274 276 P C 0.057 177.351 177.300 -0.010 0.000 1.246 276 P CA 0.191 63.289 63.100 -0.003 0.000 0.795 276 P CB 1.008 32.709 31.700 0.001 0.000 1.006 277 G N -1.160 107.631 108.800 -0.016 0.000 2.603 277 G HA2 0.410 4.373 3.960 0.005 0.000 0.686 277 G HA3 0.410 4.373 3.960 0.005 0.000 0.686 277 G C -0.065 174.814 174.900 -0.034 0.000 1.286 277 G CA 0.086 45.174 45.100 -0.020 0.000 0.871 277 G HN 1.067 nan 8.290 nan 0.000 0.568 278 G N -1.199 107.580 108.800 -0.035 0.000 2.598 278 G HA2 0.054 4.017 3.960 0.005 0.000 0.244 278 G HA3 0.054 4.017 3.960 0.005 0.000 0.244 278 G C 0.968 175.845 174.900 -0.038 0.000 1.302 278 G CA 0.550 45.622 45.100 -0.046 0.000 0.903 278 G HN 1.597 nan 8.290 nan 0.000 0.575 279 I N 0.840 121.383 120.570 -0.044 0.000 2.339 279 I HA 0.041 4.214 4.170 0.005 0.000 0.245 279 I C 1.545 177.645 176.117 -0.029 0.000 1.096 279 I CA 1.117 62.400 61.300 -0.030 0.000 1.408 279 I CB -0.933 37.050 38.000 -0.027 0.000 1.092 279 I HN 0.419 nan 8.210 nan 0.000 0.423 280 N N 1.901 120.574 118.700 -0.045 0.000 2.994 280 N HA 0.352 5.096 4.740 0.005 0.000 0.306 280 N C 0.295 175.779 175.510 -0.044 0.000 1.348 280 N CA 0.175 53.201 53.050 -0.041 0.000 1.109 280 N CB 1.096 39.552 38.487 -0.052 0.000 1.415 280 N HN 0.342 nan 8.380 nan 0.000 0.529 281 G N 0.000 108.781 108.800 -0.032 0.000 5.446 281 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 281 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 281 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925