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 1rzh_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE 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 0.000 177.523 177.584 -0.102 0.000 1.274 1 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 1 A CB 0.000 18.969 19.000 -0.051 0.000 0.831 2 L N 1.048 122.194 121.223 -0.129 0.000 2.323 2 L HA 0.667 5.007 4.340 0.000 0.000 0.265 2 L C 0.132 176.870 176.870 -0.221 0.000 1.012 2 L CA -0.383 54.347 54.840 -0.185 0.000 0.820 2 L CB 1.575 43.519 42.059 -0.191 0.000 1.334 2 L HN 0.748 nan 8.230 nan 0.000 0.427 3 L N 0.530 121.558 121.223 -0.325 0.000 2.473 3 L HA 0.130 4.470 4.340 0.000 0.000 0.268 3 L C 1.520 178.119 176.870 -0.451 0.000 1.215 3 L CA 0.087 54.638 54.840 -0.482 0.000 0.823 3 L CB 0.821 42.352 42.059 -0.881 0.000 1.099 3 L HN 0.950 nan 8.230 nan 0.000 0.483 4 S N 0.945 116.417 115.700 -0.379 0.000 2.419 4 S HA -0.213 4.257 4.470 0.000 0.000 0.235 4 S C 1.077 175.628 174.600 -0.082 0.000 1.019 4 S CA 1.225 59.321 58.200 -0.173 0.000 0.982 4 S CB -0.473 62.695 63.200 -0.054 0.000 0.789 4 S HN 0.658 nan 8.310 nan 0.000 0.490 5 F N 0.448 120.411 119.950 0.022 0.000 2.653 5 F HA 0.592 5.119 4.527 0.000 0.000 0.304 5 F C 1.578 177.458 175.800 0.133 0.000 1.092 5 F CA -1.051 56.987 58.000 0.063 0.000 1.279 5 F CB -0.362 38.693 39.000 0.092 0.000 1.044 5 F HN 0.176 nan 8.300 nan 0.000 0.564 6 E N 1.402 121.590 120.200 -0.018 0.000 2.112 6 E HA -0.153 4.198 4.350 0.000 0.000 0.190 6 E C 2.347 178.998 176.600 0.085 0.000 0.979 6 E CA 0.543 56.993 56.400 0.084 0.000 0.814 6 E CB -0.071 29.521 29.700 -0.179 0.000 0.762 6 E HN 0.440 nan 8.360 nan 0.000 0.460 7 R N 1.154 121.636 120.500 -0.031 0.000 2.119 7 R HA -0.224 4.116 4.340 0.000 0.000 0.246 7 R C 2.366 178.627 176.300 -0.065 0.000 1.146 7 R CA 2.366 58.422 56.100 -0.074 0.000 0.962 7 R CB -0.278 29.978 30.300 -0.074 0.000 0.863 7 R HN 0.152 nan 8.270 nan 0.000 0.442 8 K N -1.165 119.172 120.400 -0.104 0.000 2.281 8 K HA -0.187 4.134 4.320 0.000 0.000 0.203 8 K C 1.256 177.702 176.600 -0.256 0.000 1.046 8 K CA 1.688 57.842 56.287 -0.221 0.000 0.938 8 K CB -0.290 32.000 32.500 -0.349 0.000 0.737 8 K HN 0.318 nan 8.250 nan 0.000 0.458 9 Y N 1.238 121.544 120.300 0.010 0.000 2.517 9 Y HA 0.164 4.714 4.550 0.000 0.000 0.281 9 Y C 0.833 176.760 175.900 0.045 0.000 1.125 9 Y CA -0.103 58.016 58.100 0.032 0.000 1.283 9 Y CB 0.249 38.739 38.460 0.049 0.000 1.042 9 Y HN -0.140 nan 8.280 nan 0.000 0.547 10 R N 1.943 122.492 120.500 0.082 0.000 4.576 10 R HA 0.152 4.492 4.340 0.000 0.000 0.185 10 R C -0.344 176.071 176.300 0.192 0.000 1.837 10 R CA -0.120 55.979 56.100 -0.002 0.000 1.520 10 R CB -0.653 29.335 30.300 -0.521 0.000 1.403 10 R HN 0.087 nan 8.270 nan 0.000 0.831 11 V N -1.470 118.600 119.914 0.260 0.000 3.096 11 V HA 0.640 4.760 4.120 0.000 0.000 0.319 11 V C -2.407 173.841 176.094 0.257 0.000 1.082 11 V CA -2.880 59.544 62.300 0.207 0.000 1.022 11 V CB 1.568 33.465 31.823 0.124 0.000 1.103 11 V HN 0.150 nan 8.190 nan 0.000 0.455 12 P HA 0.629 nan 4.420 nan 0.000 0.274 12 P C 0.136 177.506 177.300 0.117 0.000 1.237 12 P CA 1.121 64.318 63.100 0.162 0.000 0.793 12 P CB 0.798 32.573 31.700 0.126 0.000 0.977 13 G N -0.332 108.527 108.800 0.097 0.000 2.570 13 G HA2 0.385 4.345 3.960 0.000 0.000 0.686 13 G HA3 0.385 4.345 3.960 0.000 0.000 0.686 13 G C 0.258 175.193 174.900 0.060 0.000 1.257 13 G CA 0.247 45.392 45.100 0.076 0.000 0.846 13 G HN 1.018 nan 8.290 nan 0.000 0.627 14 G N -1.650 107.190 108.800 0.066 0.000 2.218 14 G HA2 0.191 4.151 3.960 0.000 0.000 0.216 14 G HA3 0.191 4.151 3.960 0.000 0.000 0.216 14 G C 1.211 176.169 174.900 0.096 0.000 0.994 14 G CA 1.231 46.371 45.100 0.067 0.000 0.637 14 G HN 2.836 nan 8.290 nan 0.000 0.505 15 T N -0.319 114.302 114.554 0.112 0.000 2.932 15 T HA 0.572 4.922 4.350 0.000 0.000 0.312 15 T C 1.583 176.373 174.700 0.150 0.000 1.071 15 T CA 0.375 62.571 62.100 0.159 0.000 1.128 15 T CB 1.417 70.373 68.868 0.146 0.000 0.984 15 T HN 0.340 nan 8.240 nan 0.000 0.549 16 L N 1.748 123.099 121.223 0.214 0.000 2.408 16 L HA 0.336 4.676 4.340 0.000 0.000 0.215 16 L C 0.147 177.098 176.870 0.135 0.000 1.081 16 L CA -0.035 54.925 54.840 0.200 0.000 0.840 16 L CB 0.400 42.645 42.059 0.310 0.000 1.002 16 L HN 0.485 nan 8.230 nan 0.000 0.468 17 V N -1.042 118.925 119.914 0.089 0.000 2.888 17 V HA 0.597 4.717 4.120 0.000 0.000 0.309 17 V C 0.625 176.665 176.094 -0.090 0.000 1.114 17 V CA -0.162 62.069 62.300 -0.114 0.000 0.940 17 V CB 1.546 33.102 31.823 -0.445 0.000 1.021 17 V HN 0.273 nan 8.190 nan 0.000 0.426 18 G N 2.491 111.224 108.800 -0.113 0.000 2.179 18 G HA2 0.032 3.992 3.960 0.000 0.000 0.260 18 G HA3 0.032 3.992 3.960 0.000 0.000 0.260 18 G C 1.215 176.098 174.900 -0.029 0.000 0.977 18 G CA 0.819 45.898 45.100 -0.035 0.000 0.641 18 G HN 2.383 nan 8.290 nan 0.000 0.533 19 G N 0.882 109.678 108.800 -0.007 0.000 2.622 19 G HA2 -0.248 3.713 3.960 0.000 0.000 0.307 19 G HA3 -0.248 3.713 3.960 0.000 0.000 0.307 19 G C 0.892 175.798 174.900 0.010 0.000 1.226 19 G CA 1.650 46.751 45.100 0.001 0.000 0.997 19 G HN 2.111 nan 8.290 nan 0.000 0.551 20 N N 1.012 119.707 118.700 -0.008 0.000 2.398 20 N HA 0.292 5.032 4.740 0.000 0.000 0.188 20 N C 2.170 177.655 175.510 -0.042 0.000 1.122 20 N CA 1.199 54.253 53.050 0.008 0.000 0.866 20 N CB 0.138 38.641 38.487 0.026 0.000 0.970 20 N HN 0.664 nan 8.380 nan 0.000 0.462 21 L N -0.809 120.318 121.223 -0.160 0.000 2.021 21 L HA -0.153 4.188 4.340 0.000 0.000 0.215 21 L C 0.492 177.063 176.870 -0.499 0.000 1.074 21 L CA 1.700 56.293 54.840 -0.412 0.000 0.760 21 L CB -0.138 41.510 42.059 -0.685 0.000 0.889 21 L HN 0.165 nan 8.230 nan 0.000 0.433 22 F N -1.797 118.115 119.950 -0.063 0.000 2.668 22 F HA 0.194 4.722 4.527 0.000 0.000 0.301 22 F C 0.328 175.643 175.800 -0.808 0.000 1.106 22 F CA -0.916 56.825 58.000 -0.433 0.000 1.289 22 F CB -0.076 38.673 39.000 -0.418 0.000 1.006 22 F HN -0.080 nan 8.300 nan 0.000 0.535 23 D N 2.366 122.652 120.400 -0.190 0.000 2.498 23 D HA 0.221 4.861 4.640 0.000 0.000 0.229 23 D C -0.509 175.771 176.300 -0.034 0.000 1.188 23 D CA 0.373 54.304 54.000 -0.114 0.000 1.028 23 D CB -0.466 40.375 40.800 0.069 0.000 1.087 23 D HN 0.156 nan 8.370 nan 0.000 0.510 24 F N -0.309 119.490 119.950 -0.252 0.000 2.877 24 F HA 0.611 5.139 4.527 0.000 0.000 0.319 24 F C -1.506 174.137 175.800 -0.261 0.000 1.174 24 F CA -1.627 56.314 58.000 -0.098 0.000 0.903 24 F CB 0.859 39.899 39.000 0.068 0.000 1.357 24 F HN -0.113 nan 8.300 nan 0.000 0.472 25 W N 0.661 122.229 121.300 0.446 0.000 2.799 25 W HA 0.725 5.385 4.660 0.000 0.000 0.349 25 W C -1.461 175.249 176.519 0.318 0.000 1.100 25 W CA -1.248 56.288 57.345 0.317 0.000 1.174 25 W CB 2.252 31.866 29.460 0.257 0.000 1.427 25 W HN 0.343 nan 8.180 nan 0.000 0.547 26 V N 2.594 122.806 119.914 0.497 0.000 2.305 26 V HA 0.481 4.601 4.120 0.000 0.000 0.275 26 V C 0.716 177.043 176.094 0.388 0.000 1.020 26 V CA 0.464 62.979 62.300 0.359 0.000 0.811 26 V CB 0.492 32.475 31.823 0.266 0.000 1.031 26 V HN 0.967 nan 8.190 nan 0.000 0.439 27 G N 7.470 116.437 108.800 0.278 0.000 2.556 27 G HA2 -0.214 3.746 3.960 0.000 0.000 0.283 27 G HA3 -0.214 3.746 3.960 0.000 0.000 0.283 27 G C -0.867 174.134 174.900 0.169 0.000 1.177 27 G CA 0.419 45.636 45.100 0.196 0.000 0.978 27 G HN 0.554 nan 8.290 nan 0.000 0.554 28 P HA 0.182 nan 4.420 nan 0.000 0.227 28 P C 0.617 177.958 177.300 0.068 0.000 1.161 28 P CA 0.588 63.641 63.100 -0.077 0.000 0.788 28 P CB 0.020 31.541 31.700 -0.299 0.000 0.822 29 F N 0.425 120.541 119.950 0.276 0.000 2.495 29 F HA 0.163 4.690 4.527 0.000 0.000 0.365 29 F C 1.201 177.196 175.800 0.325 0.000 1.090 29 F CA -0.645 57.515 58.000 0.267 0.000 1.235 29 F CB -0.182 38.915 39.000 0.161 0.000 1.119 29 F HN -0.097 nan 8.300 nan 0.000 0.562 30 Y N 3.393 123.837 120.300 0.240 0.000 2.304 30 Y HA 0.397 4.948 4.550 0.000 0.000 0.327 30 Y C 0.212 175.988 175.900 -0.207 0.000 1.209 30 Y CA -0.717 57.218 58.100 -0.275 0.000 1.299 30 Y CB 0.808 39.070 38.460 -0.329 0.000 1.249 30 Y HN 0.444 nan 8.280 nan 0.000 0.519 31 V N 3.908 123.075 119.914 -1.244 0.000 2.804 31 V HA 0.456 4.576 4.120 0.000 0.000 0.218 31 V C 0.971 176.415 176.094 -1.083 0.000 1.159 31 V CA 0.555 62.288 62.300 -0.946 0.000 1.223 31 V CB -1.180 30.097 31.823 -0.910 0.000 0.917 31 V HN 1.259 nan 8.190 nan 0.000 0.510 32 G N -0.645 107.442 108.800 -1.189 0.000 2.814 32 G HA2 -0.274 3.686 3.960 0.000 0.000 0.677 32 G HA3 -0.274 3.686 3.960 0.000 0.000 0.677 32 G C -0.005 174.646 174.900 -0.415 0.000 1.429 32 G CA 0.254 45.013 45.100 -0.568 0.000 0.868 32 G HN 0.539 nan 8.290 nan 0.000 0.553 33 F N 0.493 120.200 119.950 -0.404 0.000 2.126 33 F HA 0.062 4.589 4.527 0.001 0.000 0.299 33 F C 2.347 177.721 175.800 -0.709 0.000 1.096 33 F CA 2.565 60.113 58.000 -0.753 0.000 1.255 33 F CB -0.271 38.330 39.000 -0.666 0.000 0.997 33 F HN 0.332 nan 8.300 nan 0.000 0.479 34 F N 0.302 120.103 119.950 -0.248 0.000 2.502 34 F HA 0.127 4.654 4.527 0.000 0.000 0.298 34 F C 2.536 178.200 175.800 -0.227 0.000 1.111 34 F CA 0.845 58.709 58.000 -0.227 0.000 1.445 34 F CB -1.292 37.718 39.000 0.016 0.000 1.081 34 F HN 0.046 nan 8.300 nan 0.000 0.558 35 G N -0.212 108.471 108.800 -0.195 0.000 2.394 35 G HA2 -0.121 3.839 3.960 0.000 0.000 0.215 35 G HA3 -0.121 3.839 3.960 0.000 0.000 0.215 35 G C 1.796 176.574 174.900 -0.203 0.000 1.165 35 G CA 0.886 45.878 45.100 -0.181 0.000 0.784 35 G HN 0.217 nan 8.290 nan 0.000 0.535 36 V N 1.622 121.264 119.914 -0.453 0.000 2.358 36 V HA -0.107 4.013 4.120 0.000 0.000 0.246 36 V C 3.316 179.202 176.094 -0.346 0.000 1.047 36 V CA 1.963 63.984 62.300 -0.464 0.000 1.035 36 V CB -0.802 30.514 31.823 -0.844 0.000 0.658 36 V HN 0.451 nan 8.190 nan 0.000 0.452 37 A N -0.121 122.381 122.820 -0.530 0.000 1.877 37 A HA -0.234 4.086 4.320 0.000 0.000 0.216 37 A C 2.409 180.038 177.584 0.074 0.000 1.186 37 A CA 2.567 54.401 52.037 -0.339 0.000 0.620 37 A CB -1.057 17.756 19.000 -0.311 0.000 0.822 37 A HN 0.496 nan 8.150 nan 0.000 0.443 38 T N -0.867 113.797 114.554 0.184 0.000 2.720 38 T HA -0.150 4.200 4.350 0.000 0.000 0.268 38 T C 1.614 176.438 174.700 0.206 0.000 1.037 38 T CA 1.605 63.890 62.100 0.308 0.000 1.144 38 T CB -0.411 68.685 68.868 0.380 0.000 0.864 38 T HN 0.469 nan 8.240 nan 0.000 0.444 39 F N 1.166 121.128 119.950 0.021 0.000 2.134 39 F HA -0.057 4.470 4.527 0.000 0.000 0.299 39 F C 1.879 177.660 175.800 -0.031 0.000 1.097 39 F CA 1.004 58.992 58.000 -0.020 0.000 1.264 39 F CB -0.449 38.514 39.000 -0.062 0.000 1.001 39 F HN 0.153 nan 8.300 nan 0.000 0.479 40 F N 0.241 120.169 119.950 -0.036 0.000 2.046 40 F HA -0.230 4.298 4.527 0.000 0.000 0.297 40 F C 1.962 177.611 175.800 -0.252 0.000 1.123 40 F CA 1.794 59.673 58.000 -0.201 0.000 1.199 40 F CB -1.175 37.588 39.000 -0.394 0.000 0.972 40 F HN -0.037 nan 8.300 nan 0.000 0.474 41 F N 0.903 120.679 119.950 -0.290 0.000 2.095 41 F HA -0.148 4.379 4.527 0.000 0.000 0.298 41 F C 2.672 178.213 175.800 -0.431 0.000 1.104 41 F CA 1.449 59.197 58.000 -0.419 0.000 1.232 41 F CB -1.644 37.244 39.000 -0.187 0.000 0.987 41 F HN 0.121 nan 8.300 nan 0.000 0.475 42 A N -0.161 122.566 122.820 -0.155 0.000 1.902 42 A HA -0.027 4.294 4.320 0.000 0.000 0.217 42 A C 2.436 179.809 177.584 -0.352 0.000 1.181 42 A CA 1.809 53.694 52.037 -0.252 0.000 0.623 42 A CB -1.332 17.535 19.000 -0.221 0.000 0.818 42 A HN 0.306 nan 8.150 nan 0.000 0.443 43 A N -0.477 122.047 122.820 -0.495 0.000 1.877 43 A HA -0.036 4.284 4.320 0.000 0.000 0.216 43 A C 2.146 179.519 177.584 -0.352 0.000 1.186 43 A CA 1.779 53.524 52.037 -0.487 0.000 0.620 43 A CB -0.667 17.959 19.000 -0.624 0.000 0.822 43 A HN 0.703 nan 8.150 nan 0.000 0.443 44 L N 0.183 121.149 121.223 -0.429 0.000 2.017 44 L HA -0.015 4.326 4.340 0.000 0.000 0.208 44 L C 2.396 179.115 176.870 -0.253 0.000 1.073 44 L CA 2.437 57.053 54.840 -0.373 0.000 0.745 44 L CB -1.194 40.516 42.059 -0.581 0.000 0.894 44 L HN 0.298 nan 8.230 nan 0.000 0.432 45 G N -0.281 108.360 108.800 -0.265 0.000 2.418 45 G HA2 -0.250 3.711 3.960 0.000 0.000 0.217 45 G HA3 -0.250 3.711 3.960 0.000 0.000 0.217 45 G C 1.649 176.450 174.900 -0.165 0.000 1.158 45 G CA 1.186 46.154 45.100 -0.220 0.000 0.771 45 G HN 0.487 nan 8.290 nan 0.000 0.545 46 I N 0.374 120.839 120.570 -0.174 0.000 2.315 46 I HA -0.082 4.088 4.170 0.000 0.000 0.248 46 I C 2.596 178.684 176.117 -0.049 0.000 1.117 46 I CA 0.627 61.858 61.300 -0.115 0.000 1.404 46 I CB -0.134 37.781 38.000 -0.141 0.000 1.071 46 I HN 0.158 nan 8.210 nan 0.000 0.419 47 I N 0.483 121.010 120.570 -0.072 0.000 2.252 47 I HA -0.279 3.892 4.170 0.000 0.000 0.245 47 I C 2.357 178.513 176.117 0.063 0.000 1.102 47 I CA 1.396 62.686 61.300 -0.016 0.000 1.385 47 I CB -0.193 37.763 38.000 -0.073 0.000 1.064 47 I HN 0.191 nan 8.210 nan 0.000 0.414 48 L N 0.187 121.435 121.223 0.041 0.000 2.201 48 L HA -0.170 4.170 4.340 0.000 0.000 0.212 48 L C 2.437 179.396 176.870 0.148 0.000 1.105 48 L CA 1.161 56.087 54.840 0.144 0.000 0.775 48 L CB -0.365 41.738 42.059 0.072 0.000 0.913 48 L HN 0.239 nan 8.230 nan 0.000 0.440 49 I N -0.017 120.598 120.570 0.074 0.000 2.252 49 I HA -0.237 3.933 4.170 0.000 0.000 0.245 49 I C 2.790 178.978 176.117 0.118 0.000 1.102 49 I CA 1.062 62.404 61.300 0.070 0.000 1.385 49 I CB -0.359 37.660 38.000 0.031 0.000 1.064 49 I HN 0.183 nan 8.210 nan 0.000 0.414 50 A N 0.002 122.933 122.820 0.184 0.000 1.972 50 A HA -0.262 4.059 4.320 0.000 0.000 0.219 50 A C 2.098 179.838 177.584 0.260 0.000 1.169 50 A CA 1.357 53.585 52.037 0.319 0.000 0.635 50 A CB -0.974 18.255 19.000 0.382 0.000 0.810 50 A HN 0.657 nan 8.150 nan 0.000 0.446 51 W N 0.568 121.886 121.300 0.030 0.000 2.418 51 W HA -0.044 4.616 4.660 0.000 0.000 0.292 51 W C 2.596 179.075 176.519 -0.067 0.000 1.213 51 W CA 0.972 58.308 57.345 -0.015 0.000 1.283 51 W CB -0.640 28.817 29.460 -0.006 0.000 1.119 51 W HN 0.295 nan 8.180 nan 0.000 0.542 52 S N 0.062 115.738 115.700 -0.041 0.000 2.399 52 S HA -0.134 4.336 4.470 0.000 0.000 0.231 52 S C 2.045 176.530 174.600 -0.191 0.000 1.022 52 S CA 1.671 59.760 58.200 -0.185 0.000 0.983 52 S CB -0.628 62.533 63.200 -0.066 0.000 0.803 52 S HN 0.233 nan 8.310 nan 0.000 0.480 53 A N 0.690 123.403 122.820 -0.178 0.000 1.898 53 A HA 0.016 4.336 4.320 0.000 0.000 0.216 53 A C 2.298 179.588 177.584 -0.490 0.000 1.181 53 A CA 1.660 53.508 52.037 -0.314 0.000 0.620 53 A CB -0.941 17.829 19.000 -0.383 0.000 0.819 53 A HN 0.442 nan 8.150 nan 0.000 0.442 54 V N 0.254 119.876 119.914 -0.487 0.000 2.343 54 V HA -0.235 3.885 4.120 0.000 0.000 0.247 54 V C 2.478 178.412 176.094 -0.267 0.000 1.051 54 V CA 1.863 63.928 62.300 -0.391 0.000 1.036 54 V CB -0.719 31.050 31.823 -0.090 0.000 0.654 54 V HN 0.570 nan 8.190 nan 0.000 0.451 55 L N -0.379 120.664 121.223 -0.300 0.000 2.275 55 L HA -0.162 4.178 4.340 0.000 0.000 0.215 55 L C 2.484 179.234 176.870 -0.200 0.000 1.119 55 L CA 1.391 56.064 54.840 -0.278 0.000 0.790 55 L CB -0.453 41.356 42.059 -0.416 0.000 0.919 55 L HN 0.417 nan 8.230 nan 0.000 0.443 56 Q N 0.413 120.095 119.800 -0.196 0.000 2.354 56 Q HA 0.000 4.341 4.340 0.000 0.000 0.203 56 Q C 1.100 177.024 176.000 -0.127 0.000 0.933 56 Q CA 0.733 56.459 55.803 -0.130 0.000 0.901 56 Q CB 0.448 29.129 28.738 -0.094 0.000 1.007 56 Q HN 0.470 nan 8.270 nan 0.000 0.495 57 G N 0.895 109.583 108.800 -0.187 0.000 2.203 57 G HA2 -0.212 3.749 3.960 0.000 0.000 0.231 57 G HA3 -0.212 3.749 3.960 0.000 0.000 0.231 57 G C -0.162 174.642 174.900 -0.160 0.000 1.058 57 G CA 0.513 45.517 45.100 -0.161 0.000 0.781 57 G HN 0.423 nan 8.290 nan 0.000 0.496 58 T N -2.252 112.147 114.554 -0.258 0.000 2.957 58 T HA 0.512 4.862 4.350 0.000 0.000 0.336 58 T C -0.578 173.977 174.700 -0.243 0.000 1.462 58 T CA -0.208 61.795 62.100 -0.162 0.000 1.073 58 T CB 0.879 69.726 68.868 -0.036 0.000 1.319 58 T HN 0.416 nan 8.240 nan 0.000 0.485 59 W N 2.392 123.720 121.300 0.047 0.000 2.846 59 W HA 0.394 5.054 4.660 0.000 0.000 0.391 59 W C 0.947 177.496 176.519 0.050 0.000 1.011 59 W CA -0.695 56.678 57.345 0.046 0.000 1.832 59 W CB 0.681 30.166 29.460 0.041 0.000 1.151 59 W HN 0.486 nan 8.180 nan 0.000 0.582 60 N N 2.025 120.870 118.700 0.242 0.000 2.420 60 N HA 0.045 4.785 4.740 0.000 0.000 0.262 60 N C -1.711 173.907 175.510 0.180 0.000 1.144 60 N CA -1.083 52.079 53.050 0.187 0.000 0.952 60 N CB 1.547 40.120 38.487 0.142 0.000 1.081 60 N HN -0.111 nan 8.380 nan 0.000 0.480 61 P HA -0.126 nan 4.420 nan 0.000 0.217 61 P C 0.894 178.295 177.300 0.169 0.000 1.148 61 P CA 1.177 64.368 63.100 0.151 0.000 0.828 61 P CB 0.385 32.159 31.700 0.123 0.000 0.783 62 Q N -1.368 118.560 119.800 0.212 0.000 2.378 62 Q HA 0.067 4.408 4.340 0.000 0.000 0.205 62 Q C 1.925 178.113 176.000 0.312 0.000 0.954 62 Q CA 0.923 56.922 55.803 0.328 0.000 0.901 62 Q CB -0.201 28.735 28.738 0.329 0.000 0.981 62 Q HN 0.393 nan 8.270 nan 0.000 0.483 63 L N -0.426 120.920 121.223 0.205 0.000 2.500 63 L HA 0.223 4.563 4.340 0.000 0.000 0.219 63 L C 0.799 177.753 176.870 0.140 0.000 1.057 63 L CA -0.207 54.735 54.840 0.169 0.000 0.854 63 L CB 0.320 42.451 42.059 0.120 0.000 1.078 63 L HN 0.030 nan 8.230 nan 0.000 0.480 64 I N 0.929 121.572 120.570 0.120 0.000 2.821 64 I HA -0.126 4.044 4.170 0.000 0.000 0.294 64 I C 0.485 176.653 176.117 0.084 0.000 1.210 64 I CA 0.847 62.197 61.300 0.085 0.000 1.430 64 I CB 0.278 38.331 38.000 0.090 0.000 1.356 64 I HN 0.070 nan 8.210 nan 0.000 0.563 65 S N 5.992 121.728 115.700 0.060 0.000 2.668 65 S HA 0.469 4.939 4.470 0.000 0.000 0.277 65 S C -0.890 173.674 174.600 -0.060 0.000 1.170 65 S CA -0.688 57.497 58.200 -0.024 0.000 0.994 65 S CB 1.230 64.394 63.200 -0.059 0.000 1.051 65 S HN 0.269 nan 8.310 nan 0.000 0.484 66 V N 6.354 126.223 119.914 -0.075 0.000 2.333 66 V HA 0.452 4.572 4.120 0.000 0.000 0.274 66 V C -0.957 175.061 176.094 -0.127 0.000 1.028 66 V CA -0.463 61.841 62.300 0.007 0.000 0.851 66 V CB 0.025 31.930 31.823 0.137 0.000 1.000 66 V HN 0.837 nan 8.190 nan 0.000 0.456 67 Y N 6.808 127.074 120.300 -0.056 0.000 2.352 67 Y HA 0.489 5.039 4.550 0.000 0.000 0.326 67 Y C -1.728 173.898 175.900 -0.455 0.000 1.166 67 Y CA -2.455 55.498 58.100 -0.244 0.000 1.182 67 Y CB 1.292 39.652 38.460 -0.165 0.000 1.216 67 Y HN 0.417 nan 8.280 nan 0.000 0.474 68 P HA 0.181 nan 4.420 nan 0.000 0.276 68 P C -2.723 174.335 177.300 -0.403 0.000 1.261 68 P CA -1.844 60.579 63.100 -1.129 0.000 0.800 68 P CB 0.464 31.030 31.700 -1.890 0.000 1.066 69 P HA 0.028 nan 4.420 nan 0.000 0.266 69 P C -0.056 177.285 177.300 0.068 0.000 1.195 69 P CA 0.522 63.586 63.100 -0.060 0.000 0.768 69 P CB 0.006 31.688 31.700 -0.030 0.000 0.838 70 A N 3.046 126.005 122.820 0.230 0.000 2.429 70 A HA 0.041 4.361 4.320 0.000 0.000 0.242 70 A C 1.577 179.170 177.584 0.014 0.000 1.088 70 A CA -0.086 51.989 52.037 0.063 0.000 0.784 70 A CB -0.572 18.441 19.000 0.021 0.000 1.038 70 A HN 0.654 nan 8.150 nan 0.000 0.501 71 L N 0.155 121.300 121.223 -0.130 0.000 2.129 71 L HA -0.270 4.070 4.340 0.000 0.000 0.212 71 L C 2.595 179.387 176.870 -0.131 0.000 1.087 71 L CA 2.131 56.856 54.840 -0.192 0.000 0.757 71 L CB -0.760 41.142 42.059 -0.262 0.000 0.896 71 L HN 1.017 nan 8.230 nan 0.000 0.434 72 E N -0.296 119.800 120.200 -0.173 0.000 2.118 72 E HA -0.274 4.076 4.350 0.000 0.000 0.195 72 E C 1.828 178.296 176.600 -0.220 0.000 0.992 72 E CA 1.604 57.861 56.400 -0.238 0.000 0.804 72 E CB -0.568 28.912 29.700 -0.367 0.000 0.741 72 E HN 0.486 nan 8.360 nan 0.000 0.458 73 Y N 1.611 121.894 120.300 -0.028 0.000 2.571 73 Y HA 0.080 4.630 4.550 0.000 0.000 0.294 73 Y C 1.911 177.828 175.900 0.029 0.000 1.141 73 Y CA 0.710 58.819 58.100 0.016 0.000 1.308 73 Y CB -0.478 38.011 38.460 0.048 0.000 1.002 73 Y HN 0.314 nan 8.280 nan 0.000 0.551 74 G N 0.698 109.553 108.800 0.091 0.000 2.596 74 G HA2 -0.349 3.611 3.960 0.000 0.000 0.295 74 G HA3 -0.349 3.611 3.960 0.000 0.000 0.295 74 G C 0.437 175.319 174.900 -0.031 0.000 1.240 74 G CA 0.458 45.562 45.100 0.006 0.000 0.985 74 G HN 0.275 nan 8.290 nan 0.000 0.555 75 L N 2.517 123.677 121.223 -0.105 0.000 2.848 75 L HA 0.484 4.824 4.340 0.000 0.000 0.240 75 L C 1.590 178.636 176.870 0.294 0.000 1.232 75 L CA 0.216 54.894 54.840 -0.271 0.000 1.031 75 L CB -0.512 41.317 42.059 -0.383 0.000 1.338 75 L HN 0.719 nan 8.230 nan 0.000 0.509 76 G N -0.935 108.065 108.800 0.333 0.000 2.613 76 G HA2 0.542 4.502 3.960 0.000 0.000 0.303 76 G HA3 0.542 4.502 3.960 0.000 0.000 0.303 76 G C 0.035 175.111 174.900 0.294 0.000 1.312 76 G CA -0.246 45.037 45.100 0.305 0.000 1.036 76 G HN 0.143 nan 8.290 nan 0.000 0.513 77 G N -1.673 107.218 108.800 0.152 0.000 2.651 77 G HA2 0.644 4.604 3.960 0.000 0.000 0.260 77 G HA3 0.644 4.604 3.960 0.000 0.000 0.260 77 G C -0.237 174.608 174.900 -0.092 0.000 1.216 77 G CA 0.613 45.729 45.100 0.026 0.000 0.913 77 G HN 1.460 nan 8.290 nan 0.000 0.535 78 A N 0.076 122.753 122.820 -0.239 0.000 2.606 78 A HA 0.780 5.100 4.320 0.000 0.000 0.293 78 A C -2.966 174.429 177.584 -0.315 0.000 1.082 78 A CA -1.191 50.520 52.037 -0.544 0.000 0.685 78 A CB 1.251 19.657 19.000 -0.991 0.000 1.284 78 A HN 0.501 nan 8.150 nan 0.000 0.408 79 P HA 0.165 nan 4.420 nan 0.000 0.265 79 P C 1.092 178.304 177.300 -0.147 0.000 1.193 79 P CA -0.059 62.961 63.100 -0.133 0.000 0.765 79 P CB 0.370 32.025 31.700 -0.075 0.000 0.823 80 L N 2.757 123.919 121.223 -0.102 0.000 2.030 80 L HA -0.340 4.000 4.340 0.000 0.000 0.222 80 L C 2.177 178.924 176.870 -0.205 0.000 1.082 80 L CA 2.366 57.130 54.840 -0.126 0.000 0.785 80 L CB -1.093 40.907 42.059 -0.098 0.000 0.895 80 L HN 0.447 nan 8.230 nan 0.000 0.439 81 A N -0.840 121.843 122.820 -0.228 0.000 2.168 81 A HA -0.090 4.231 4.320 0.000 0.000 0.215 81 A C 1.637 179.135 177.584 -0.142 0.000 1.152 81 A CA 0.973 52.874 52.037 -0.228 0.000 0.716 81 A CB -0.150 18.719 19.000 -0.219 0.000 0.794 81 A HN 0.371 nan 8.150 nan 0.000 0.465 82 K N -1.089 119.232 120.400 -0.131 0.000 2.861 82 K HA 0.382 4.702 4.320 0.000 0.000 0.210 82 K C 0.647 177.140 176.600 -0.178 0.000 1.112 82 K CA 0.336 56.560 56.287 -0.105 0.000 1.076 82 K CB 0.302 32.780 32.500 -0.037 0.000 0.853 82 K HN 0.455 nan 8.250 nan 0.000 0.463 83 G N -0.143 108.574 108.800 -0.138 0.000 2.284 83 G HA2 -0.229 3.732 3.960 0.000 0.000 0.201 83 G HA3 -0.229 3.732 3.960 0.000 0.000 0.201 83 G C 0.948 175.790 174.900 -0.097 0.000 0.998 83 G CA -0.149 44.872 45.100 -0.131 0.000 0.651 83 G HN 0.438 nan 8.290 nan 0.000 0.489 84 G N 0.894 109.611 108.800 -0.139 0.000 2.402 84 G HA2 0.065 4.025 3.960 0.000 0.000 0.216 84 G HA3 0.065 4.025 3.960 0.000 0.000 0.216 84 G C 1.833 176.703 174.900 -0.049 0.000 1.162 84 G CA 1.252 46.288 45.100 -0.106 0.000 0.777 84 G HN 0.564 nan 8.290 nan 0.000 0.539 85 L N -1.211 119.991 121.223 -0.036 0.000 2.046 85 L HA -0.064 4.276 4.340 0.000 0.000 0.208 85 L C 2.602 179.476 176.870 0.005 0.000 1.077 85 L CA 1.307 56.144 54.840 -0.006 0.000 0.747 85 L CB -0.356 41.683 42.059 -0.034 0.000 0.896 85 L HN 0.475 nan 8.230 nan 0.000 0.432 86 W N 0.971 122.178 121.300 -0.154 0.000 2.338 86 W HA -0.239 4.421 4.660 0.000 0.000 0.304 86 W C 2.616 179.006 176.519 -0.215 0.000 1.212 86 W CA 1.572 58.801 57.345 -0.194 0.000 1.264 86 W CB -0.086 29.190 29.460 -0.306 0.000 1.142 86 W HN 0.118 nan 8.180 nan 0.000 0.512 87 Q N -0.358 119.443 119.800 0.002 0.000 2.084 87 Q HA -0.242 4.099 4.340 0.000 0.000 0.202 87 Q C 2.074 177.868 176.000 -0.342 0.000 0.978 87 Q CA 1.865 57.516 55.803 -0.253 0.000 0.844 87 Q CB -0.408 28.187 28.738 -0.238 0.000 0.898 87 Q HN 0.293 nan 8.270 nan 0.000 0.426 88 I N 0.572 121.015 120.570 -0.212 0.000 2.202 88 I HA -0.227 3.943 4.170 0.000 0.000 0.242 88 I C 2.284 178.262 176.117 -0.231 0.000 1.091 88 I CA 1.323 62.518 61.300 -0.174 0.000 1.368 88 I CB -1.026 36.926 38.000 -0.080 0.000 1.058 88 I HN 0.247 nan 8.210 nan 0.000 0.410 89 I N 0.735 121.159 120.570 -0.243 0.000 2.264 89 I HA -0.292 3.878 4.170 0.000 0.000 0.248 89 I C 2.441 178.315 176.117 -0.404 0.000 1.111 89 I CA 1.456 62.591 61.300 -0.275 0.000 1.382 89 I CB -0.590 37.300 38.000 -0.183 0.000 1.060 89 I HN 0.223 nan 8.210 nan 0.000 0.418 90 T N 1.064 115.294 114.554 -0.541 0.000 2.788 90 T HA -0.096 4.255 4.350 0.000 0.000 0.268 90 T C 1.905 176.341 174.700 -0.439 0.000 1.044 90 T CA 1.263 63.011 62.100 -0.586 0.000 1.139 90 T CB -0.197 68.044 68.868 -1.045 0.000 0.867 90 T HN 0.261 nan 8.240 nan 0.000 0.454 91 I N 0.575 120.908 120.570 -0.394 0.000 2.252 91 I HA -0.173 3.997 4.170 0.000 0.000 0.245 91 I C 2.614 178.502 176.117 -0.382 0.000 1.102 91 I CA 0.777 61.888 61.300 -0.316 0.000 1.385 91 I CB -0.415 37.459 38.000 -0.209 0.000 1.064 91 I HN 0.323 nan 8.210 nan 0.000 0.414 92 C N 0.709 119.805 119.300 -0.341 0.000 2.429 92 C HA -0.134 4.326 4.460 0.000 0.000 0.277 92 C C 3.209 177.856 174.990 -0.572 0.000 1.262 92 C CA 0.942 59.761 59.018 -0.333 0.000 1.733 92 C CB -1.198 26.397 27.740 -0.242 0.000 2.010 92 C HN 0.599 nan 8.230 nan 0.000 0.483 93 A N 0.277 122.696 122.820 -0.668 0.000 1.877 93 A HA -0.197 4.123 4.320 0.000 0.000 0.216 93 A C 2.200 178.961 177.584 -1.372 0.000 1.186 93 A CA 2.622 53.988 52.037 -1.120 0.000 0.620 93 A CB -1.234 17.146 19.000 -1.033 0.000 0.822 93 A HN 0.559 nan 8.150 nan 0.000 0.443 94 T N -0.227 113.872 114.554 -0.759 0.000 2.720 94 T HA -0.065 4.285 4.350 0.000 0.000 0.268 94 T C 1.952 176.336 174.700 -0.527 0.000 1.037 94 T CA 1.553 63.380 62.100 -0.456 0.000 1.144 94 T CB -0.679 68.050 68.868 -0.232 0.000 0.864 94 T HN 0.604 nan 8.240 nan 0.000 0.444 95 G N 0.989 109.298 108.800 -0.819 0.000 2.418 95 G HA2 -0.039 3.921 3.960 0.000 0.000 0.217 95 G HA3 -0.039 3.921 3.960 0.000 0.000 0.217 95 G C 1.822 176.255 174.900 -0.778 0.000 1.158 95 G CA 0.896 45.219 45.100 -1.294 0.000 0.771 95 G HN 0.583 nan 8.290 nan 0.000 0.545 96 A N 0.504 122.975 122.820 -0.581 0.000 1.898 96 A HA 0.158 4.478 4.320 0.000 0.000 0.216 96 A C 2.149 179.821 177.584 0.146 0.000 1.181 96 A CA 1.418 53.398 52.037 -0.094 0.000 0.620 96 A CB -0.466 18.409 19.000 -0.208 0.000 0.819 96 A HN 0.245 nan 8.150 nan 0.000 0.442 97 F N -0.088 119.836 119.950 -0.044 0.000 2.113 97 F HA -0.079 4.448 4.527 0.000 0.000 0.297 97 F C 2.509 178.401 175.800 0.153 0.000 1.103 97 F CA 0.675 58.720 58.000 0.076 0.000 1.248 97 F CB -1.295 37.617 39.000 -0.147 0.000 0.999 97 F HN 0.021 nan 8.300 nan 0.000 0.475 98 V N -0.808 119.212 119.914 0.176 0.000 2.427 98 V HA -0.233 3.888 4.120 0.000 0.000 0.248 98 V C 2.375 178.554 176.094 0.141 0.000 1.051 98 V CA 1.956 64.315 62.300 0.097 0.000 1.048 98 V CB -0.902 30.923 31.823 0.004 0.000 0.666 98 V HN 0.287 nan 8.190 nan 0.000 0.456 99 S N -1.362 114.469 115.700 0.219 0.000 2.383 99 S HA -0.206 4.265 4.470 0.000 0.000 0.227 99 S C 1.609 176.397 174.600 0.314 0.000 1.026 99 S CA 1.323 59.711 58.200 0.313 0.000 0.981 99 S CB -0.367 63.111 63.200 0.463 0.000 0.818 99 S HN 0.777 nan 8.310 nan 0.000 0.472 100 W N 2.324 123.762 121.300 0.231 0.000 2.358 100 W HA -0.170 4.490 4.660 0.001 0.000 0.303 100 W C 2.414 179.076 176.519 0.237 0.000 1.208 100 W CA 1.403 58.892 57.345 0.240 0.000 1.274 100 W CB -0.513 29.125 29.460 0.297 0.000 1.138 100 W HN 0.346 nan 8.180 nan 0.000 0.515 101 A N 0.669 123.806 122.820 0.528 0.000 1.902 101 A HA -0.180 4.140 4.320 0.000 0.000 0.217 101 A C 2.159 179.790 177.584 0.078 0.000 1.181 101 A CA 1.652 53.924 52.037 0.393 0.000 0.623 101 A CB -1.141 18.072 19.000 0.355 0.000 0.818 101 A HN 0.336 nan 8.150 nan 0.000 0.443 102 L N -1.134 120.020 121.223 -0.115 0.000 2.141 102 L HA -0.127 4.214 4.340 0.000 0.000 0.209 102 L C 2.735 179.469 176.870 -0.227 0.000 1.094 102 L CA 1.499 56.088 54.840 -0.420 0.000 0.763 102 L CB -0.401 40.896 42.059 -1.270 0.000 0.908 102 L HN 0.492 nan 8.230 nan 0.000 0.437 103 R N 0.638 121.101 120.500 -0.062 0.000 2.081 103 R HA -0.179 4.161 4.340 0.000 0.000 0.235 103 R C 2.044 178.342 176.300 -0.004 0.000 1.131 103 R CA 1.496 57.637 56.100 0.068 0.000 0.960 103 R CB -0.073 30.200 30.300 -0.045 0.000 0.856 103 R HN 0.368 nan 8.270 nan 0.000 0.436 104 E N -0.174 119.975 120.200 -0.085 0.000 2.110 104 E HA -0.163 4.188 4.350 0.000 0.000 0.193 104 E C 1.973 178.611 176.600 0.064 0.000 0.988 104 E CA 1.496 57.873 56.400 -0.038 0.000 0.804 104 E CB 0.069 29.767 29.700 -0.002 0.000 0.745 104 E HN 0.188 nan 8.360 nan 0.000 0.458 105 V N 1.659 121.622 119.914 0.081 0.000 2.343 105 V HA -0.260 3.860 4.120 0.000 0.000 0.247 105 V C 2.062 178.256 176.094 0.166 0.000 1.051 105 V CA 1.845 64.234 62.300 0.148 0.000 1.036 105 V CB -0.454 31.376 31.823 0.011 0.000 0.654 105 V HN 0.250 nan 8.190 nan 0.000 0.451 106 E N -0.130 120.145 120.200 0.124 0.000 2.077 106 E HA -0.193 4.157 4.350 0.000 0.000 0.193 106 E C 2.202 178.794 176.600 -0.012 0.000 0.989 106 E CA 1.473 57.945 56.400 0.121 0.000 0.800 106 E CB -0.208 29.634 29.700 0.237 0.000 0.746 106 E HN 0.561 nan 8.360 nan 0.000 0.452 107 I N 0.772 121.309 120.570 -0.055 0.000 2.286 107 I HA -0.309 3.861 4.170 0.000 0.000 0.248 107 I C 2.478 178.563 176.117 -0.055 0.000 1.115 107 I CA 0.652 61.862 61.300 -0.150 0.000 1.392 107 I CB -0.273 37.672 38.000 -0.092 0.000 1.065 107 I HN 0.234 nan 8.210 nan 0.000 0.418 108 C N 0.646 119.963 119.300 0.027 0.000 2.429 108 C HA -0.139 4.321 4.460 0.000 0.000 0.277 108 C C 2.905 177.889 174.990 -0.011 0.000 1.262 108 C CA 0.825 59.847 59.018 0.007 0.000 1.733 108 C CB -1.210 26.572 27.740 0.071 0.000 2.010 108 C HN 0.430 nan 8.230 nan 0.000 0.483 109 R N 0.848 121.407 120.500 0.099 0.000 2.081 109 R HA -0.141 4.199 4.340 0.000 0.000 0.235 109 R C 2.288 178.610 176.300 0.038 0.000 1.131 109 R CA 1.243 57.403 56.100 0.101 0.000 0.960 109 R CB -0.353 30.045 30.300 0.164 0.000 0.856 109 R HN 0.558 nan 8.270 nan 0.000 0.436 110 K N 1.060 121.459 120.400 -0.002 0.000 2.148 110 K HA -0.064 4.256 4.320 0.000 0.000 0.204 110 K C 1.741 178.369 176.600 0.046 0.000 1.050 110 K CA 0.974 57.263 56.287 0.004 0.000 0.942 110 K CB 0.122 32.573 32.500 -0.082 0.000 0.724 110 K HN 0.144 nan 8.250 nan 0.000 0.446 111 L N -0.215 121.017 121.223 0.015 0.000 2.558 111 L HA 0.135 4.475 4.340 0.000 0.000 0.225 111 L C 0.917 177.796 176.870 0.015 0.000 1.128 111 L CA 0.428 55.283 54.840 0.025 0.000 0.868 111 L CB 0.175 42.208 42.059 -0.043 0.000 1.006 111 L HN 0.485 nan 8.230 nan 0.000 0.454 112 G N 1.785 110.579 108.800 -0.011 0.000 2.221 112 G HA2 -0.291 3.669 3.960 0.000 0.000 0.265 112 G HA3 -0.291 3.669 3.960 0.000 0.000 0.265 112 G C 0.224 175.074 174.900 -0.084 0.000 1.041 112 G CA 0.729 45.809 45.100 -0.033 0.000 0.807 112 G HN 0.498 nan 8.290 nan 0.000 0.502 113 I N -2.565 117.925 120.570 -0.135 0.000 3.076 113 I HA 0.920 5.090 4.170 0.000 0.000 0.313 113 I C 1.001 176.954 176.117 -0.274 0.000 1.053 113 I CA -0.973 60.237 61.300 -0.150 0.000 1.048 113 I CB 1.260 39.197 38.000 -0.105 0.000 1.264 113 I HN 0.171 nan 8.210 nan 0.000 0.498 114 G N 0.655 109.364 108.800 -0.153 0.000 2.667 114 G HA2 0.175 4.136 3.960 0.000 0.000 0.250 114 G HA3 0.175 4.136 3.960 0.000 0.000 0.250 114 G C -0.656 174.128 174.900 -0.193 0.000 1.212 114 G CA -0.286 44.738 45.100 -0.127 0.000 0.874 114 G HN 0.693 nan 8.290 nan 0.000 0.561 115 Y N -0.525 119.785 120.300 0.015 0.000 2.532 115 Y HA 0.173 4.723 4.550 0.000 0.000 0.283 115 Y C 2.059 177.975 175.900 0.027 0.000 1.181 115 Y CA -0.219 57.888 58.100 0.011 0.000 1.256 115 Y CB -0.226 38.217 38.460 -0.029 0.000 1.112 115 Y HN 0.631 nan 8.280 nan 0.000 0.521 116 H N -0.627 118.530 119.070 0.144 0.000 2.387 116 H HA -0.176 4.381 4.556 0.000 0.000 0.299 116 H C 2.025 177.498 175.328 0.241 0.000 1.099 116 H CA 2.085 58.230 56.048 0.163 0.000 1.315 116 H CB -0.250 29.553 29.762 0.067 0.000 1.380 116 H HN 0.355 nan 8.280 nan 0.000 0.513 117 I N 0.710 121.468 120.570 0.313 0.000 2.113 117 I HA -0.167 4.003 4.170 0.000 0.000 0.238 117 I C -0.398 175.905 176.117 0.310 0.000 1.070 117 I CA 1.008 62.461 61.300 0.256 0.000 1.332 117 I CB -1.144 36.959 38.000 0.173 0.000 1.044 117 I HN 0.266 nan 8.210 nan 0.000 0.402 118 P HA -0.218 nan 4.420 nan 0.000 0.218 118 P C 1.781 179.300 177.300 0.364 0.000 1.149 118 P CA 1.554 64.869 63.100 0.358 0.000 0.817 118 P CB -0.239 31.626 31.700 0.275 0.000 0.785 119 F N 1.745 121.821 119.950 0.211 0.000 2.134 119 F HA -0.121 4.407 4.527 0.001 0.000 0.299 119 F C 2.340 178.320 175.800 0.300 0.000 1.097 119 F CA 1.752 59.874 58.000 0.204 0.000 1.264 119 F CB -0.849 38.234 39.000 0.139 0.000 1.001 119 F HN -0.083 nan 8.300 nan 0.000 0.479 120 A N -0.028 122.988 122.820 0.326 0.000 1.898 120 A HA -0.195 4.125 4.320 0.000 0.000 0.216 120 A C 2.119 179.856 177.584 0.256 0.000 1.181 120 A CA 1.443 53.583 52.037 0.170 0.000 0.620 120 A CB -1.582 17.520 19.000 0.171 0.000 0.819 120 A HN 0.518 nan 8.150 nan 0.000 0.442 121 F N 1.451 121.480 119.950 0.132 0.000 2.171 121 F HA -0.082 4.445 4.527 0.000 0.000 0.300 121 F C 2.401 178.264 175.800 0.104 0.000 1.090 121 F CA 0.713 58.782 58.000 0.116 0.000 1.293 121 F CB -0.754 38.335 39.000 0.148 0.000 1.013 121 F HN 0.245 nan 8.300 nan 0.000 0.486 122 A N -0.302 122.511 122.820 -0.011 0.000 2.024 122 A HA -0.201 4.119 4.320 0.000 0.000 0.220 122 A C 2.083 179.573 177.584 -0.155 0.000 1.164 122 A CA 1.634 53.556 52.037 -0.193 0.000 0.643 122 A CB -1.491 17.409 19.000 -0.167 0.000 0.806 122 A HN 0.393 nan 8.150 nan 0.000 0.451 123 F N -0.037 119.793 119.950 -0.201 0.000 2.146 123 F HA -0.036 4.492 4.527 0.000 0.000 0.298 123 F C 2.735 178.497 175.800 -0.065 0.000 1.096 123 F CA 0.809 58.736 58.000 -0.121 0.000 1.275 123 F CB -0.612 38.333 39.000 -0.092 0.000 1.008 123 F HN 0.260 nan 8.300 nan 0.000 0.480 124 A N 0.300 123.191 122.820 0.118 0.000 1.902 124 A HA -0.140 4.180 4.320 0.000 0.000 0.217 124 A C 2.267 179.818 177.584 -0.055 0.000 1.181 124 A CA 1.586 53.658 52.037 0.059 0.000 0.623 124 A CB -1.083 17.979 19.000 0.103 0.000 0.818 124 A HN 0.366 nan 8.150 nan 0.000 0.443 125 I N -0.286 120.132 120.570 -0.254 0.000 2.208 125 I HA -0.268 3.903 4.170 0.000 0.000 0.245 125 I C 2.282 178.415 176.117 0.028 0.000 1.097 125 I CA 1.172 62.361 61.300 -0.186 0.000 1.363 125 I CB -0.348 37.448 38.000 -0.340 0.000 1.051 125 I HN 0.286 nan 8.210 nan 0.000 0.413 126 L N 0.359 121.572 121.223 -0.018 0.000 2.201 126 L HA -0.153 4.187 4.340 0.000 0.000 0.212 126 L C 2.806 179.744 176.870 0.113 0.000 1.105 126 L CA 0.988 55.865 54.840 0.061 0.000 0.775 126 L CB -0.647 41.380 42.059 -0.053 0.000 0.913 126 L HN 0.242 nan 8.230 nan 0.000 0.440 127 A N -0.406 122.477 122.820 0.105 0.000 1.873 127 A HA -0.272 4.048 4.320 0.000 0.000 0.215 127 A C 2.185 179.879 177.584 0.182 0.000 1.186 127 A CA 1.372 53.495 52.037 0.142 0.000 0.616 127 A CB -0.828 18.268 19.000 0.159 0.000 0.823 127 A HN 0.451 nan 8.150 nan 0.000 0.442 128 Y N 0.752 121.100 120.300 0.080 0.000 2.128 128 Y HA -0.196 4.355 4.550 0.000 0.000 0.284 128 Y C 1.890 177.851 175.900 0.102 0.000 1.154 128 Y CA 1.971 60.154 58.100 0.138 0.000 1.149 128 Y CB -0.438 38.090 38.460 0.113 0.000 0.976 128 Y HN 0.196 nan 8.280 nan 0.000 0.505 129 L N -0.714 120.429 121.223 -0.134 0.000 2.191 129 L HA -0.216 4.124 4.340 0.000 0.000 0.212 129 L C 2.301 178.877 176.870 -0.489 0.000 1.103 129 L CA 1.641 56.199 54.840 -0.469 0.000 0.769 129 L CB -0.844 40.920 42.059 -0.492 0.000 0.908 129 L HN 0.255 nan 8.230 nan 0.000 0.438 130 T N 0.252 114.772 114.554 -0.057 0.000 2.746 130 T HA -0.134 4.216 4.350 0.000 0.000 0.267 130 T C 1.936 176.709 174.700 0.122 0.000 1.039 130 T CA 1.196 63.409 62.100 0.189 0.000 1.142 130 T CB -0.117 68.892 68.868 0.235 0.000 0.866 130 T HN 0.225 nan 8.240 nan 0.000 0.444 131 L N 1.081 122.367 121.223 0.105 0.000 2.131 131 L HA 0.033 4.373 4.340 0.000 0.000 0.206 131 L C 2.541 179.476 176.870 0.109 0.000 1.087 131 L CA 0.804 55.767 54.840 0.205 0.000 0.767 131 L CB -0.425 41.839 42.059 0.340 0.000 0.917 131 L HN 0.249 nan 8.230 nan 0.000 0.441 132 V N -4.407 115.437 119.914 -0.116 0.000 3.644 132 V HA 0.096 4.217 4.120 0.000 0.000 0.267 132 V C 1.423 177.584 176.094 0.111 0.000 1.277 132 V CA 0.338 62.602 62.300 -0.060 0.000 1.096 132 V CB 0.666 32.259 31.823 -0.383 0.000 0.828 132 V HN 0.288 nan 8.190 nan 0.000 0.446 133 L N -1.721 119.458 121.223 -0.073 0.000 2.775 133 L HA 0.525 4.865 4.340 0.000 0.000 0.175 133 L C 1.970 178.846 176.870 0.010 0.000 1.110 133 L CA 1.146 55.979 54.840 -0.012 0.000 0.862 133 L CB -0.348 41.503 42.059 -0.346 0.000 1.381 133 L HN 0.076 nan 8.230 nan 0.000 0.499 134 F N 0.952 120.951 119.950 0.082 0.000 2.102 134 F HA -0.019 4.508 4.527 0.000 0.000 0.298 134 F C 2.835 178.658 175.800 0.039 0.000 1.105 134 F CA 1.833 59.860 58.000 0.044 0.000 1.239 134 F CB -1.026 37.988 39.000 0.023 0.000 0.991 134 F HN 0.107 nan 8.300 nan 0.000 0.474 135 R N 0.387 121.033 120.500 0.243 0.000 2.066 135 R HA -0.098 4.242 4.340 0.000 0.000 0.232 135 R C -0.609 175.763 176.300 0.120 0.000 1.131 135 R CA 1.456 57.660 56.100 0.173 0.000 0.955 135 R CB -1.411 29.014 30.300 0.208 0.000 0.851 135 R HN 0.133 nan 8.270 nan 0.000 0.432 136 P HA -0.138 nan 4.420 nan 0.000 0.215 136 P C 1.321 178.580 177.300 -0.069 0.000 1.153 136 P CA 1.125 64.296 63.100 0.118 0.000 0.853 136 P CB 0.055 31.857 31.700 0.171 0.000 0.788 137 V N -1.049 118.786 119.914 -0.131 0.000 2.343 137 V HA -0.245 3.875 4.120 0.000 0.000 0.247 137 V C 2.370 178.416 176.094 -0.080 0.000 1.051 137 V CA 1.831 64.014 62.300 -0.196 0.000 1.036 137 V CB -1.070 30.698 31.823 -0.092 0.000 0.654 137 V HN 0.115 nan 8.190 nan 0.000 0.451 138 M N -1.349 118.247 119.600 -0.007 0.000 2.279 138 M HA -0.158 4.322 4.480 0.000 0.000 0.264 138 M C 2.035 178.312 176.300 -0.038 0.000 1.062 138 M CA 1.805 57.101 55.300 -0.007 0.000 1.099 138 M CB -0.248 32.367 32.600 0.024 0.000 1.394 138 M HN 0.299 nan 8.290 nan 0.000 0.426 139 M N -1.283 118.284 119.600 -0.055 0.000 2.541 139 M HA 0.132 4.612 4.480 0.000 0.000 0.252 139 M C 1.218 177.527 176.300 0.015 0.000 1.125 139 M CA 0.698 55.929 55.300 -0.115 0.000 1.091 139 M CB 0.395 32.757 32.600 -0.398 0.000 1.420 139 M HN 0.528 nan 8.290 nan 0.000 0.486 140 G N 0.903 109.700 108.800 -0.004 0.000 2.175 140 G HA2 -0.117 3.843 3.960 0.000 0.000 0.244 140 G HA3 -0.117 3.843 3.960 0.000 0.000 0.244 140 G C -0.018 174.848 174.900 -0.056 0.000 0.982 140 G CA -0.012 45.071 45.100 -0.028 0.000 0.641 140 G HN 0.739 nan 8.290 nan 0.000 0.527 141 A N -1.631 121.179 122.820 -0.017 0.000 2.566 141 A HA 0.620 4.940 4.320 0.000 0.000 0.297 141 A C 0.175 177.667 177.584 -0.152 0.000 1.059 141 A CA 0.121 52.068 52.037 -0.150 0.000 0.691 141 A CB 0.170 19.068 19.000 -0.170 0.000 1.282 141 A HN 0.597 nan 8.150 nan 0.000 0.401 142 W N 1.549 122.829 121.300 -0.033 0.000 2.465 142 W HA 0.097 4.757 4.660 0.000 0.000 0.268 142 W C 2.063 178.392 176.519 -0.317 0.000 1.242 142 W CA 0.946 58.210 57.345 -0.135 0.000 1.248 142 W CB 0.295 29.667 29.460 -0.147 0.000 1.118 142 W HN 0.910 nan 8.180 nan 0.000 0.587 143 G N -0.546 108.185 108.800 -0.114 0.000 2.535 143 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 143 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 143 G C 0.835 175.618 174.900 -0.194 0.000 1.122 143 G CA 0.584 45.539 45.100 -0.241 0.000 0.769 143 G HN 0.297 nan 8.290 nan 0.000 0.549 144 Y N 0.816 121.153 120.300 0.062 0.000 2.544 144 Y HA 0.469 5.019 4.550 0.000 0.000 0.286 144 Y C 1.994 178.084 175.900 0.318 0.000 1.141 144 Y CA -0.660 57.563 58.100 0.205 0.000 1.299 144 Y CB -0.181 38.380 38.460 0.168 0.000 1.030 144 Y HN 0.237 nan 8.280 nan 0.000 0.543 145 A N 0.701 123.611 122.820 0.151 0.000 2.313 145 A HA 0.404 4.724 4.320 0.000 0.000 0.261 145 A C -0.142 177.187 177.584 -0.425 0.000 1.090 145 A CA -0.580 51.411 52.037 -0.077 0.000 0.807 145 A CB -0.385 18.488 19.000 -0.213 0.000 1.055 145 A HN 0.291 nan 8.150 nan 0.000 0.492 146 F N 0.546 119.954 119.950 -0.904 0.000 2.382 146 F HA 0.658 5.185 4.527 0.000 0.000 0.331 146 F C -2.303 173.168 175.800 -0.548 0.000 1.121 146 F CA -2.950 54.274 58.000 -1.294 0.000 1.183 146 F CB 0.146 38.217 39.000 -1.549 0.000 1.207 146 F HN 0.299 nan 8.300 nan 0.000 0.555 147 P HA 0.100 nan 4.420 nan 0.000 0.281 147 P C -1.567 175.718 177.300 -0.025 0.000 1.249 147 P CA -0.225 62.657 63.100 -0.364 0.000 0.810 147 P CB 0.741 32.090 31.700 -0.585 0.000 1.008 148 Y N 0.989 121.292 120.300 0.005 0.000 2.691 148 Y HA 0.557 5.108 4.550 0.000 0.000 0.338 148 Y C 1.295 177.169 175.900 -0.042 0.000 1.148 148 Y CA -0.473 57.633 58.100 0.009 0.000 1.430 148 Y CB -0.081 38.362 38.460 -0.030 0.000 1.303 148 Y HN 0.462 nan 8.280 nan 0.000 0.499 149 G N 1.478 110.360 108.800 0.137 0.000 2.766 149 G HA2 0.384 4.344 3.960 0.000 0.000 0.297 149 G HA3 0.384 4.344 3.960 0.000 0.000 0.297 149 G C 0.305 175.293 174.900 0.146 0.000 1.431 149 G CA -0.734 44.429 45.100 0.105 0.000 1.042 149 G HN 0.481 nan 8.290 nan 0.000 0.542 150 I N -0.129 120.481 120.570 0.066 0.000 2.118 150 I HA -0.211 3.959 4.170 0.000 0.000 0.241 150 I C 2.013 178.083 176.117 -0.080 0.000 1.070 150 I CA 1.864 63.123 61.300 -0.068 0.000 1.327 150 I CB 0.036 37.900 38.000 -0.226 0.000 1.034 150 I HN 0.655 nan 8.210 nan 0.000 0.405 151 W N 0.080 121.510 121.300 0.217 0.000 2.630 151 W HA -0.055 4.606 4.660 0.001 0.000 0.271 151 W C 2.865 179.484 176.519 0.166 0.000 1.244 151 W CA 0.986 58.427 57.345 0.160 0.000 1.353 151 W CB -0.584 28.945 29.460 0.114 0.000 1.080 151 W HN 0.124 nan 8.180 nan 0.000 0.594 152 T N -1.902 112.878 114.554 0.377 0.000 2.867 152 T HA -0.290 4.060 4.350 0.000 0.000 0.268 152 T C 1.685 176.579 174.700 0.323 0.000 1.057 152 T CA 1.685 63.966 62.100 0.302 0.000 1.136 152 T CB -0.807 68.164 68.868 0.172 0.000 0.874 152 T HN 0.370 nan 8.240 nan 0.000 0.466 153 H N 1.568 120.749 119.070 0.186 0.000 2.495 153 H HA 0.150 4.707 4.556 0.000 0.000 0.287 153 H C 1.971 177.453 175.328 0.256 0.000 1.033 153 H CA 0.665 56.846 56.048 0.223 0.000 1.307 153 H CB -0.607 29.251 29.762 0.159 0.000 1.401 153 H HN 0.370 nan 8.280 nan 0.000 0.555 154 L N 0.584 121.717 121.223 -0.151 0.000 2.179 154 L HA -0.085 4.255 4.340 0.000 0.000 0.208 154 L C 1.996 178.938 176.870 0.120 0.000 1.096 154 L CA 0.952 55.730 54.840 -0.104 0.000 0.779 154 L CB -0.286 41.754 42.059 -0.032 0.000 0.922 154 L HN 0.147 nan 8.230 nan 0.000 0.443 155 D N -0.289 120.239 120.400 0.213 0.000 2.117 155 D HA -0.236 4.405 4.640 0.000 0.000 0.197 155 D C 1.785 178.221 176.300 0.226 0.000 0.987 155 D CA 1.195 55.326 54.000 0.218 0.000 0.829 155 D CB -0.165 40.785 40.800 0.250 0.000 0.961 155 D HN 0.407 nan 8.370 nan 0.000 0.460 156 W N 1.658 123.028 121.300 0.115 0.000 2.358 156 W HA -0.213 4.448 4.660 0.000 0.000 0.303 156 W C 2.122 178.677 176.519 0.060 0.000 1.208 156 W CA 1.203 58.621 57.345 0.122 0.000 1.274 156 W CB -0.305 29.271 29.460 0.193 0.000 1.138 156 W HN -0.251 nan 8.180 nan 0.000 0.515 157 V N -0.050 119.989 119.914 0.209 0.000 2.295 157 V HA -0.322 3.798 4.120 0.000 0.000 0.246 157 V C 2.466 178.430 176.094 -0.217 0.000 1.049 157 V CA 2.179 64.437 62.300 -0.069 0.000 1.024 157 V CB -1.350 30.500 31.823 0.044 0.000 0.648 157 V HN 0.310 nan 8.190 nan 0.000 0.447 158 S N 0.234 115.894 115.700 -0.067 0.000 2.348 158 S HA -0.199 4.271 4.470 0.000 0.000 0.221 158 S C 1.949 176.550 174.600 0.001 0.000 1.033 158 S CA 1.804 59.995 58.200 -0.014 0.000 1.010 158 S CB -0.426 62.849 63.200 0.124 0.000 0.891 158 S HN 0.655 nan 8.310 nan 0.000 0.442 159 N N 0.839 119.528 118.700 -0.017 0.000 2.120 159 N HA -0.059 4.682 4.740 0.000 0.000 0.188 159 N C 1.804 177.217 175.510 -0.163 0.000 1.024 159 N CA 1.760 54.792 53.050 -0.030 0.000 0.852 159 N CB -1.187 37.288 38.487 -0.020 0.000 1.003 159 N HN 0.426 nan 8.380 nan 0.000 0.424 160 T N 0.139 114.450 114.554 -0.406 0.000 2.777 160 T HA -0.056 4.295 4.350 0.000 0.000 0.266 160 T C 1.940 176.442 174.700 -0.329 0.000 1.040 160 T CA 1.408 63.215 62.100 -0.489 0.000 1.141 160 T CB -0.696 67.528 68.868 -1.073 0.000 0.868 160 T HN 0.383 nan 8.240 nan 0.000 0.444 161 G N 0.245 108.754 108.800 -0.486 0.000 2.433 161 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 161 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 161 G C 1.141 175.971 174.900 -0.117 0.000 1.186 161 G CA 0.504 45.285 45.100 -0.531 0.000 0.779 161 G HN 0.477 nan 8.290 nan 0.000 0.543 162 Y N 1.458 121.742 120.300 -0.025 0.000 2.639 162 Y HA 0.016 4.566 4.550 0.001 0.000 0.297 162 Y C 3.073 178.952 175.900 -0.036 0.000 1.151 162 Y CA 1.000 59.112 58.100 0.019 0.000 1.335 162 Y CB -0.551 37.902 38.460 -0.012 0.000 0.994 162 Y HN 0.111 nan 8.280 nan 0.000 0.548 163 T N -1.195 113.332 114.554 -0.044 0.000 2.929 163 T HA -0.187 4.163 4.350 0.000 0.000 0.271 163 T C 0.438 174.824 174.700 -0.524 0.000 1.085 163 T CA 1.384 63.273 62.100 -0.351 0.000 1.125 163 T CB -0.358 68.139 68.868 -0.618 0.000 0.874 163 T HN 0.389 nan 8.240 nan 0.000 0.494 164 Y N 0.470 120.915 120.300 0.242 0.000 2.681 164 Y HA 0.485 5.035 4.550 0.001 0.000 0.267 164 Y C 1.486 177.603 175.900 0.363 0.000 1.166 164 Y CA -0.398 57.893 58.100 0.318 0.000 1.209 164 Y CB 0.010 38.772 38.460 0.504 0.000 1.161 164 Y HN 0.283 nan 8.280 nan 0.000 0.534 165 G N 1.265 110.283 108.800 0.364 0.000 2.512 165 G HA2 -0.336 3.625 3.960 0.000 0.000 0.240 165 G HA3 -0.336 3.625 3.960 0.000 0.000 0.240 165 G C -0.560 174.589 174.900 0.415 0.000 1.246 165 G CA -0.406 44.915 45.100 0.368 0.000 0.919 165 G HN 0.363 nan 8.290 nan 0.000 0.577 166 N N 0.910 119.848 118.700 0.397 0.000 2.405 166 N HA 0.360 5.101 4.740 0.000 0.000 0.260 166 N C 0.912 176.606 175.510 0.307 0.000 1.152 166 N CA -0.304 52.919 53.050 0.288 0.000 0.948 166 N CB 0.191 38.895 38.487 0.361 0.000 1.111 166 N HN 0.472 nan 8.380 nan 0.000 0.485 167 F N 3.382 123.275 119.950 -0.094 0.000 2.408 167 F HA -0.076 4.452 4.527 0.000 0.000 0.300 167 F C 1.631 177.275 175.800 -0.260 0.000 1.090 167 F CA 1.091 59.000 58.000 -0.151 0.000 1.427 167 F CB -0.197 38.594 39.000 -0.348 0.000 1.070 167 F HN 0.752 nan 8.300 nan 0.000 0.549 168 H N -2.736 116.273 119.070 -0.101 0.000 2.460 168 H HA -0.238 4.318 4.556 0.000 0.000 0.297 168 H C 1.388 176.538 175.328 -0.298 0.000 1.103 168 H CA 1.395 57.335 56.048 -0.179 0.000 1.292 168 H CB -0.182 29.450 29.762 -0.216 0.000 1.376 168 H HN 0.278 nan 8.280 nan 0.000 0.531 169 Y N 0.444 120.766 120.300 0.037 0.000 2.583 169 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 169 Y C 1.173 177.040 175.900 -0.054 0.000 1.157 169 Y CA -0.088 58.101 58.100 0.148 0.000 1.315 169 Y CB -0.058 38.610 38.460 0.346 0.000 1.021 169 Y HN 0.165 nan 8.280 nan 0.000 0.536 170 N N 2.676 120.945 118.700 -0.719 0.000 2.438 170 N HA -0.027 4.714 4.740 0.000 0.000 0.267 170 N C -1.707 173.273 175.510 -0.884 0.000 1.222 170 N CA -1.428 50.578 53.050 -1.739 0.000 0.930 170 N CB 1.071 38.207 38.487 -2.251 0.000 1.083 170 N HN 0.065 nan 8.380 nan 0.000 0.476 171 P HA -0.148 nan 4.420 nan 0.000 0.216 171 P C 0.783 177.870 177.300 -0.356 0.000 1.150 171 P CA 1.217 64.042 63.100 -0.458 0.000 0.837 171 P CB 0.175 31.369 31.700 -0.844 0.000 0.786 172 A N -0.543 122.010 122.820 -0.445 0.000 2.014 172 A HA -0.192 4.128 4.320 0.000 0.000 0.218 172 A C 2.416 179.955 177.584 -0.075 0.000 1.163 172 A CA 1.137 53.082 52.037 -0.153 0.000 0.652 172 A CB -1.806 17.139 19.000 -0.092 0.000 0.808 172 A HN 0.235 nan 8.150 nan 0.000 0.449 173 H N -0.409 118.474 119.070 -0.312 0.000 2.389 173 H HA -0.006 4.550 4.556 0.000 0.000 0.299 173 H C 1.928 177.159 175.328 -0.161 0.000 1.081 173 H CA 1.812 57.740 56.048 -0.200 0.000 1.345 173 H CB -0.100 29.443 29.762 -0.365 0.000 1.393 173 H HN 0.471 nan 8.280 nan 0.000 0.520 174 M N 0.022 119.555 119.600 -0.110 0.000 2.117 174 M HA -0.155 4.326 4.480 0.000 0.000 0.262 174 M C 2.541 178.709 176.300 -0.219 0.000 1.065 174 M CA 1.421 56.627 55.300 -0.157 0.000 1.114 174 M CB -0.136 32.404 32.600 -0.101 0.000 1.361 174 M HN 0.208 nan 8.290 nan 0.000 0.408 175 I N 0.041 120.473 120.570 -0.229 0.000 2.252 175 I HA -0.242 3.929 4.170 0.000 0.000 0.245 175 I C 2.743 178.751 176.117 -0.183 0.000 1.102 175 I CA 1.163 62.258 61.300 -0.342 0.000 1.385 175 I CB -0.631 37.008 38.000 -0.603 0.000 1.064 175 I HN 0.251 nan 8.210 nan 0.000 0.414 176 A N 1.174 123.977 122.820 -0.028 0.000 1.908 176 A HA -0.191 4.130 4.320 0.000 0.000 0.218 176 A C 2.312 179.943 177.584 0.078 0.000 1.181 176 A CA 1.598 53.723 52.037 0.147 0.000 0.627 176 A CB -0.859 18.249 19.000 0.181 0.000 0.818 176 A HN 0.386 nan 8.150 nan 0.000 0.445 177 I N -0.216 120.264 120.570 -0.151 0.000 2.226 177 I HA -0.228 3.942 4.170 0.000 0.000 0.245 177 I C 2.659 178.504 176.117 -0.454 0.000 1.100 177 I CA 1.405 62.483 61.300 -0.369 0.000 1.374 177 I CB -0.311 37.326 38.000 -0.606 0.000 1.057 177 I HN 0.241 nan 8.210 nan 0.000 0.413 178 S N 0.680 116.175 115.700 -0.342 0.000 2.370 178 S HA -0.168 4.302 4.470 0.000 0.000 0.226 178 S C 1.833 176.297 174.600 -0.227 0.000 1.033 178 S CA 1.530 59.548 58.200 -0.302 0.000 1.011 178 S CB -0.394 62.566 63.200 -0.400 0.000 0.852 178 S HN 0.268 nan 8.310 nan 0.000 0.457 179 F N 0.527 120.392 119.950 -0.141 0.000 2.186 179 F HA 0.063 4.590 4.527 0.000 0.000 0.299 179 F C 1.868 177.599 175.800 -0.115 0.000 1.090 179 F CA 0.517 58.438 58.000 -0.133 0.000 1.307 179 F CB -0.682 38.211 39.000 -0.178 0.000 1.019 179 F HN 0.126 nan 8.300 nan 0.000 0.489 180 F N -0.977 119.036 119.950 0.105 0.000 2.102 180 F HA -0.203 4.324 4.527 0.001 0.000 0.298 180 F C 2.265 178.194 175.800 0.214 0.000 1.105 180 F CA 1.194 59.250 58.000 0.094 0.000 1.239 180 F CB -0.969 38.021 39.000 -0.017 0.000 0.991 180 F HN -0.128 nan 8.300 nan 0.000 0.474 181 F N 0.144 120.219 119.950 0.208 0.000 2.146 181 F HA -0.145 4.382 4.527 0.000 0.000 0.298 181 F C 2.622 178.470 175.800 0.079 0.000 1.096 181 F CA 1.457 59.522 58.000 0.108 0.000 1.275 181 F CB -1.867 37.158 39.000 0.041 0.000 1.008 181 F HN -0.121 nan 8.300 nan 0.000 0.480 182 T N -0.303 114.404 114.554 0.254 0.000 2.788 182 T HA -0.219 4.131 4.350 0.000 0.000 0.268 182 T C 1.778 176.568 174.700 0.150 0.000 1.044 182 T CA 1.568 63.756 62.100 0.147 0.000 1.139 182 T CB -0.498 68.407 68.868 0.062 0.000 0.867 182 T HN 0.214 nan 8.240 nan 0.000 0.454 183 N N 1.310 120.115 118.700 0.174 0.000 2.142 183 N HA -0.042 4.699 4.740 0.000 0.000 0.186 183 N C 1.930 177.526 175.510 0.145 0.000 1.023 183 N CA 1.366 54.501 53.050 0.142 0.000 0.852 183 N CB -0.362 38.201 38.487 0.127 0.000 0.998 183 N HN 0.328 nan 8.380 nan 0.000 0.424 184 A N 0.297 123.229 122.820 0.187 0.000 1.930 184 A HA -0.060 4.261 4.320 0.000 0.000 0.217 184 A C 2.090 179.744 177.584 0.117 0.000 1.175 184 A CA 1.253 53.383 52.037 0.155 0.000 0.627 184 A CB -0.887 18.216 19.000 0.173 0.000 0.815 184 A HN 0.428 nan 8.150 nan 0.000 0.443 185 L N 0.009 121.304 121.223 0.118 0.000 1.994 185 L HA -0.067 4.273 4.340 0.000 0.000 0.208 185 L C 2.558 179.493 176.870 0.108 0.000 1.071 185 L CA 2.473 57.373 54.840 0.100 0.000 0.745 185 L CB -1.136 40.981 42.059 0.097 0.000 0.892 185 L HN 0.312 nan 8.230 nan 0.000 0.431 186 A N -0.715 122.166 122.820 0.101 0.000 1.933 186 A HA -0.169 4.152 4.320 0.000 0.000 0.218 186 A C 2.258 179.891 177.584 0.082 0.000 1.175 186 A CA 1.805 53.889 52.037 0.078 0.000 0.628 186 A CB -0.974 18.053 19.000 0.046 0.000 0.814 186 A HN 0.520 nan 8.150 nan 0.000 0.444 187 L N -0.305 120.972 121.223 0.090 0.000 2.056 187 L HA -0.031 4.310 4.340 0.000 0.000 0.207 187 L C 2.690 179.623 176.870 0.106 0.000 1.078 187 L CA 2.098 57.001 54.840 0.104 0.000 0.749 187 L CB -0.762 41.356 42.059 0.099 0.000 0.901 187 L HN 0.335 nan 8.230 nan 0.000 0.433 188 A N -0.531 122.346 122.820 0.094 0.000 1.877 188 A HA -0.174 4.147 4.320 0.000 0.000 0.216 188 A C 2.262 179.902 177.584 0.093 0.000 1.186 188 A CA 2.016 54.101 52.037 0.080 0.000 0.620 188 A CB -0.915 18.130 19.000 0.075 0.000 0.822 188 A HN 0.486 nan 8.150 nan 0.000 0.443 189 L N -1.601 119.701 121.223 0.131 0.000 2.046 189 L HA -0.210 4.130 4.340 0.000 0.000 0.208 189 L C 2.698 179.638 176.870 0.116 0.000 1.077 189 L CA 1.835 56.785 54.840 0.184 0.000 0.747 189 L CB -0.710 41.503 42.059 0.257 0.000 0.896 189 L HN 0.641 nan 8.230 nan 0.000 0.432 190 H N 0.098 119.152 119.070 -0.027 0.000 2.293 190 H HA -0.120 4.437 4.556 0.000 0.000 0.300 190 H C 2.073 177.375 175.328 -0.042 0.000 1.082 190 H CA 1.712 57.706 56.048 -0.090 0.000 1.308 190 H CB -0.462 29.211 29.762 -0.149 0.000 1.375 190 H HN 0.197 nan 8.280 nan 0.000 0.495 191 G N -0.041 108.684 108.800 -0.125 0.000 2.446 191 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 191 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 191 G C 1.942 176.762 174.900 -0.133 0.000 1.168 191 G CA 1.225 46.227 45.100 -0.164 0.000 0.771 191 G HN 0.641 nan 8.290 nan 0.000 0.551 192 A N 0.253 123.038 122.820 -0.058 0.000 1.902 192 A HA 0.063 4.384 4.320 0.000 0.000 0.217 192 A C 2.363 179.894 177.584 -0.087 0.000 1.181 192 A CA 1.716 53.724 52.037 -0.048 0.000 0.623 192 A CB -0.442 18.564 19.000 0.010 0.000 0.818 192 A HN 0.421 nan 8.150 nan 0.000 0.443 193 L N -0.074 121.110 121.223 -0.065 0.000 1.994 193 L HA -0.107 4.233 4.340 0.000 0.000 0.208 193 L C 2.445 179.243 176.870 -0.120 0.000 1.071 193 L CA 1.991 56.788 54.840 -0.071 0.000 0.745 193 L CB -0.628 41.440 42.059 0.014 0.000 0.892 193 L HN 0.160 nan 8.230 nan 0.000 0.431 194 V N -0.249 119.558 119.914 -0.178 0.000 2.287 194 V HA -0.321 3.799 4.120 0.000 0.000 0.248 194 V C 2.578 178.599 176.094 -0.121 0.000 1.053 194 V CA 2.100 64.306 62.300 -0.158 0.000 1.027 194 V CB -0.602 31.076 31.823 -0.242 0.000 0.646 194 V HN 0.441 nan 8.190 nan 0.000 0.447 195 L N 0.788 121.936 121.223 -0.126 0.000 2.093 195 L HA -0.141 4.199 4.340 0.000 0.000 0.208 195 L C 2.697 179.506 176.870 -0.101 0.000 1.085 195 L CA 1.777 56.559 54.840 -0.097 0.000 0.755 195 L CB -0.749 41.260 42.059 -0.083 0.000 0.904 195 L HN 0.572 nan 8.230 nan 0.000 0.435 196 S N -0.154 115.469 115.700 -0.128 0.000 2.447 196 S HA -0.093 4.377 4.470 0.000 0.000 0.233 196 S C 1.992 176.507 174.600 -0.143 0.000 1.006 196 S CA 0.786 58.892 58.200 -0.156 0.000 0.957 196 S CB -0.148 62.901 63.200 -0.252 0.000 0.773 196 S HN 0.355 nan 8.310 nan 0.000 0.507 197 A N 1.511 124.259 122.820 -0.120 0.000 1.911 197 A HA 0.660 4.980 4.320 0.000 0.000 0.212 197 A C 2.415 179.944 177.584 -0.092 0.000 1.189 197 A CA 0.899 52.875 52.037 -0.102 0.000 0.639 197 A CB -1.165 17.799 19.000 -0.059 0.000 0.839 197 A HN 0.792 nan 8.150 nan 0.000 0.449 198 A N -0.280 122.494 122.820 -0.076 0.000 2.066 198 A HA 0.020 4.340 4.320 0.000 0.000 0.218 198 A C 0.807 178.354 177.584 -0.062 0.000 1.157 198 A CA 0.746 52.746 52.037 -0.062 0.000 0.670 198 A CB -0.176 18.792 19.000 -0.053 0.000 0.804 198 A HN 0.473 nan 8.150 nan 0.000 0.453 199 N N 0.840 119.498 118.700 -0.071 0.000 2.844 199 N HA 0.231 4.971 4.740 0.000 0.000 0.268 199 N C -2.960 172.506 175.510 -0.073 0.000 1.574 199 N CA -0.824 52.188 53.050 -0.063 0.000 0.838 199 N CB 1.353 39.807 38.487 -0.055 0.000 1.177 199 N HN 0.360 nan 8.380 nan 0.000 0.495 200 P HA 0.108 nan 4.420 nan 0.000 0.286 200 P C -0.080 177.181 177.300 -0.064 0.000 1.293 200 P CA -0.200 62.848 63.100 -0.087 0.000 0.770 200 P CB 1.230 32.866 31.700 -0.107 0.000 1.206 201 E N -0.158 120.008 120.200 -0.057 0.000 2.442 201 E HA -0.029 4.322 4.350 0.000 0.000 0.262 201 E C 0.514 177.093 176.600 -0.036 0.000 1.004 201 E CA -0.021 56.355 56.400 -0.040 0.000 0.928 201 E CB 0.215 29.896 29.700 -0.031 0.000 0.937 201 E HN 0.282 nan 8.360 nan 0.000 0.446 202 K N 1.278 121.661 120.400 -0.028 0.000 2.511 202 K HA -0.175 4.145 4.320 0.000 0.000 0.277 202 K C 0.875 177.462 176.600 -0.022 0.000 1.025 202 K CA 1.159 57.432 56.287 -0.024 0.000 1.112 202 K CB -0.178 32.311 32.500 -0.018 0.000 0.859 202 K HN 0.778 nan 8.250 nan 0.000 0.485 203 G N 3.200 111.987 108.800 -0.022 0.000 2.253 203 G HA2 -0.284 3.677 3.960 0.000 0.000 0.251 203 G HA3 -0.284 3.677 3.960 0.000 0.000 0.251 203 G C -0.133 174.753 174.900 -0.023 0.000 0.998 203 G CA 0.375 45.463 45.100 -0.019 0.000 0.621 203 G HN 0.616 nan 8.290 nan 0.000 0.524 204 K N 1.182 121.563 120.400 -0.031 0.000 2.126 204 K HA 0.453 4.773 4.320 0.000 0.000 0.257 204 K C 0.423 176.996 176.600 -0.046 0.000 1.007 204 K CA -0.410 55.854 56.287 -0.038 0.000 0.928 204 K CB 0.826 33.296 32.500 -0.050 0.000 1.013 204 K HN 0.449 nan 8.250 nan 0.000 0.473 205 E N 1.491 121.661 120.200 -0.049 0.000 2.390 205 E HA 0.045 4.396 4.350 0.000 0.000 0.261 205 E C -0.082 176.470 176.600 -0.081 0.000 1.076 205 E CA -0.211 56.159 56.400 -0.050 0.000 0.905 205 E CB 0.591 30.270 29.700 -0.035 0.000 0.984 205 E HN 0.286 nan 8.360 nan 0.000 0.427 206 M N 1.979 121.538 119.600 -0.069 0.000 2.245 206 M HA -0.031 4.449 4.480 0.000 0.000 0.335 206 M C 0.467 176.688 176.300 -0.132 0.000 1.155 206 M CA 0.414 55.664 55.300 -0.085 0.000 1.055 206 M CB 0.172 32.740 32.600 -0.054 0.000 1.670 206 M HN 0.217 nan 8.290 nan 0.000 0.447 207 R N 0.975 121.361 120.500 -0.190 0.000 2.649 207 R HA 0.445 4.785 4.340 0.000 0.000 0.270 207 R C 0.142 176.403 176.300 -0.065 0.000 1.105 207 R CA -0.266 55.635 56.100 -0.331 0.000 1.193 207 R CB 0.508 30.584 30.300 -0.372 0.000 1.120 207 R HN 0.806 nan 8.270 nan 0.000 0.561 208 T N -2.941 111.711 114.554 0.164 0.000 2.927 208 T HA 0.448 4.798 4.350 0.000 0.000 0.286 208 T C -2.019 172.780 174.700 0.166 0.000 1.040 208 T CA -1.922 60.289 62.100 0.185 0.000 1.010 208 T CB 1.809 70.812 68.868 0.225 0.000 1.177 208 T HN 0.200 nan 8.240 nan 0.000 0.546 209 P HA -0.029 nan 4.420 nan 0.000 0.219 209 P C 1.030 178.369 177.300 0.066 0.000 1.146 209 P CA 0.866 64.007 63.100 0.069 0.000 0.808 209 P CB 0.020 31.744 31.700 0.041 0.000 0.779 210 D N -1.653 118.776 120.400 0.049 0.000 2.117 210 D HA -0.176 4.465 4.640 0.000 0.000 0.197 210 D C 1.770 178.052 176.300 -0.030 0.000 0.987 210 D CA 1.103 55.088 54.000 -0.025 0.000 0.829 210 D CB -0.384 40.354 40.800 -0.103 0.000 0.961 210 D HN 0.391 nan 8.370 nan 0.000 0.460 211 H N 1.049 120.147 119.070 0.045 0.000 2.389 211 H HA -0.031 4.526 4.556 0.000 0.000 0.299 211 H C 1.960 177.357 175.328 0.116 0.000 1.081 211 H CA 0.790 56.880 56.048 0.069 0.000 1.345 211 H CB 0.232 30.020 29.762 0.044 0.000 1.393 211 H HN 0.355 nan 8.280 nan 0.000 0.520 212 E N 0.795 121.122 120.200 0.211 0.000 2.051 212 E HA -0.137 4.213 4.350 0.000 0.000 0.192 212 E C 1.940 178.667 176.600 0.211 0.000 0.991 212 E CA 0.656 57.172 56.400 0.193 0.000 0.799 212 E CB -0.071 29.692 29.700 0.105 0.000 0.748 212 E HN 0.538 nan 8.360 nan 0.000 0.449 213 N N -0.123 118.645 118.700 0.113 0.000 2.084 213 N HA -0.128 4.612 4.740 0.000 0.000 0.190 213 N C 1.838 177.409 175.510 0.102 0.000 1.030 213 N CA 1.563 54.652 53.050 0.065 0.000 0.849 213 N CB -0.012 38.478 38.487 0.006 0.000 1.012 213 N HN 0.039 nan 8.380 nan 0.000 0.423 214 T N 0.668 115.281 114.554 0.098 0.000 2.746 214 T HA -0.154 4.196 4.350 0.000 0.000 0.267 214 T C 1.529 176.305 174.700 0.127 0.000 1.039 214 T CA 0.865 63.014 62.100 0.081 0.000 1.142 214 T CB -0.435 68.459 68.868 0.042 0.000 0.866 214 T HN 0.234 nan 8.240 nan 0.000 0.444 215 F N 1.023 121.028 119.950 0.092 0.000 2.095 215 F HA -0.055 4.472 4.527 0.000 0.000 0.298 215 F C 1.773 177.607 175.800 0.057 0.000 1.104 215 F CA 1.111 59.161 58.000 0.083 0.000 1.232 215 F CB -0.508 38.569 39.000 0.127 0.000 0.987 215 F HN 0.084 nan 8.300 nan 0.000 0.475 216 F N 0.668 120.581 119.950 -0.061 0.000 2.259 216 F HA 0.001 4.528 4.527 0.001 0.000 0.298 216 F C 2.479 178.184 175.800 -0.158 0.000 1.088 216 F CA 1.204 59.103 58.000 -0.169 0.000 1.358 216 F CB -0.429 38.566 39.000 -0.007 0.000 1.040 216 F HN -0.162 nan 8.300 nan 0.000 0.505 217 R N -0.117 120.405 120.500 0.037 0.000 2.075 217 R HA -0.132 4.208 4.340 0.000 0.000 0.232 217 R C 1.770 178.026 176.300 -0.074 0.000 1.126 217 R CA 1.479 57.581 56.100 0.003 0.000 0.963 217 R CB -0.405 29.903 30.300 0.013 0.000 0.858 217 R HN 0.149 nan 8.270 nan 0.000 0.435 218 D N 0.586 120.908 120.400 -0.130 0.000 2.144 218 D HA -0.144 4.497 4.640 0.000 0.000 0.199 218 D C 1.769 177.919 176.300 -0.249 0.000 0.984 218 D CA 0.891 54.795 54.000 -0.160 0.000 0.834 218 D CB -0.045 40.665 40.800 -0.150 0.000 0.955 218 D HN 0.039 nan 8.370 nan 0.000 0.465 219 L N 0.311 121.269 121.223 -0.442 0.000 2.007 219 L HA -0.092 4.248 4.340 0.000 0.000 0.205 219 L C 1.920 178.600 176.870 -0.317 0.000 1.073 219 L CA 1.421 55.954 54.840 -0.511 0.000 0.744 219 L CB -0.110 41.371 42.059 -0.963 0.000 0.898 219 L HN 0.066 nan 8.230 nan 0.000 0.435 220 V N -4.349 115.415 119.914 -0.250 0.000 3.432 220 V HA 0.591 4.712 4.120 0.000 0.000 0.298 220 V C 1.112 177.216 176.094 0.016 0.000 1.464 220 V CA 0.243 62.489 62.300 -0.090 0.000 1.046 220 V CB -0.179 31.626 31.823 -0.031 0.000 0.887 220 V HN 0.561 nan 8.190 nan 0.000 0.441 221 G N -0.167 108.642 108.800 0.015 0.000 2.143 221 G HA2 -0.307 3.653 3.960 0.000 0.000 0.249 221 G HA3 -0.307 3.653 3.960 0.000 0.000 0.249 221 G C -0.360 174.657 174.900 0.194 0.000 0.981 221 G CA 0.690 45.833 45.100 0.071 0.000 0.665 221 G HN 1.398 nan 8.290 nan 0.000 0.528 222 Y N -0.220 120.119 120.300 0.065 0.000 2.558 222 Y HA 0.608 5.158 4.550 0.000 0.000 0.333 222 Y C -0.943 175.053 175.900 0.160 0.000 1.125 222 Y CA -0.675 57.478 58.100 0.089 0.000 1.039 222 Y CB 1.722 40.226 38.460 0.072 0.000 1.331 222 Y HN 0.580 nan 8.280 nan 0.000 0.456 223 S N 6.333 121.545 115.700 -0.813 0.000 2.647 223 S HA 0.388 4.858 4.470 0.000 0.000 0.300 223 S C 0.292 174.276 174.600 -1.027 0.000 1.129 223 S CA -0.655 57.187 58.200 -0.598 0.000 1.029 223 S CB 0.834 63.888 63.200 -0.244 0.000 1.007 223 S HN 0.868 nan 8.310 nan 0.000 0.484 224 I N 4.420 124.589 120.570 -0.668 0.000 2.676 224 I HA 0.227 4.398 4.170 0.000 0.000 0.259 224 I C 0.947 176.950 176.117 -0.189 0.000 1.194 224 I CA 1.495 62.603 61.300 -0.320 0.000 1.473 224 I CB -0.339 37.653 38.000 -0.013 0.000 1.096 224 I HN 1.004 nan 8.210 nan 0.000 0.443 225 G N -0.374 108.306 108.800 -0.200 0.000 2.662 225 G HA2 -0.265 3.696 3.960 0.000 0.000 0.686 225 G HA3 -0.265 3.696 3.960 0.000 0.000 0.686 225 G C 0.267 175.130 174.900 -0.061 0.000 1.271 225 G CA -0.124 44.914 45.100 -0.103 0.000 0.816 225 G HN 0.122 nan 8.290 nan 0.000 0.608 226 T N -0.350 114.201 114.554 -0.004 0.000 2.737 226 T HA -0.098 4.252 4.350 0.000 0.000 0.265 226 T C 2.624 177.399 174.700 0.126 0.000 1.038 226 T CA 2.512 64.656 62.100 0.073 0.000 1.144 226 T CB -0.302 68.631 68.868 0.108 0.000 0.866 226 T HN 1.017 nan 8.240 nan 0.000 0.434 227 L N 0.991 122.251 121.223 0.062 0.000 2.046 227 L HA 0.195 4.536 4.340 0.000 0.000 0.208 227 L C 2.625 179.513 176.870 0.031 0.000 1.077 227 L CA 2.234 57.104 54.840 0.050 0.000 0.747 227 L CB -1.214 40.850 42.059 0.009 0.000 0.896 227 L HN 0.365 nan 8.230 nan 0.000 0.432 228 G N -0.442 108.358 108.800 -0.001 0.000 2.440 228 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 228 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 228 G C 1.596 176.454 174.900 -0.069 0.000 1.154 228 G CA 1.009 46.099 45.100 -0.017 0.000 0.767 228 G HN 0.416 nan 8.290 nan 0.000 0.552 229 I N 0.449 120.927 120.570 -0.154 0.000 2.394 229 I HA -0.049 4.122 4.170 0.000 0.000 0.251 229 I C 2.363 178.221 176.117 -0.432 0.000 1.136 229 I CA 1.143 62.254 61.300 -0.315 0.000 1.425 229 I CB -0.380 37.352 38.000 -0.447 0.000 1.079 229 I HN 0.283 nan 8.210 nan 0.000 0.425 230 H N -0.529 118.396 119.070 -0.242 0.000 2.436 230 H HA 0.088 4.644 4.556 0.000 0.000 0.294 230 H C 2.309 177.556 175.328 -0.135 0.000 1.048 230 H CA 1.088 57.002 56.048 -0.224 0.000 1.353 230 H CB -0.060 29.588 29.762 -0.190 0.000 1.414 230 H HN 0.215 nan 8.280 nan 0.000 0.536 231 R N -0.126 120.368 120.500 -0.010 0.000 2.092 231 R HA -0.085 4.255 4.340 0.000 0.000 0.231 231 R C 1.931 178.215 176.300 -0.027 0.000 1.119 231 R CA 0.960 57.053 56.100 -0.013 0.000 0.970 231 R CB -0.245 30.052 30.300 -0.005 0.000 0.864 231 R HN 0.184 nan 8.270 nan 0.000 0.440 232 L N 0.281 121.477 121.223 -0.046 0.000 2.017 232 L HA -0.017 4.323 4.340 0.000 0.000 0.208 232 L C 2.135 178.981 176.870 -0.039 0.000 1.073 232 L CA 2.146 56.967 54.840 -0.032 0.000 0.745 232 L CB -1.000 41.038 42.059 -0.035 0.000 0.894 232 L HN 0.184 nan 8.230 nan 0.000 0.432 233 G N -0.484 108.267 108.800 -0.082 0.000 2.440 233 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 233 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 233 G C 1.584 176.459 174.900 -0.042 0.000 1.154 233 G CA 1.012 46.075 45.100 -0.062 0.000 0.767 233 G HN 0.407 nan 8.290 nan 0.000 0.552 234 L N 0.411 121.609 121.223 -0.042 0.000 2.017 234 L HA 0.076 4.417 4.340 0.000 0.000 0.208 234 L C 2.454 179.262 176.870 -0.102 0.000 1.073 234 L CA 1.345 56.157 54.840 -0.047 0.000 0.745 234 L CB -0.476 41.575 42.059 -0.012 0.000 0.894 234 L HN 0.181 nan 8.230 nan 0.000 0.432 235 L N -0.818 120.353 121.223 -0.086 0.000 2.046 235 L HA -0.206 4.135 4.340 0.000 0.000 0.208 235 L C 2.414 179.178 176.870 -0.178 0.000 1.077 235 L CA 1.959 56.725 54.840 -0.124 0.000 0.747 235 L CB -0.685 41.339 42.059 -0.058 0.000 0.896 235 L HN 0.386 nan 8.230 nan 0.000 0.432 236 L N -0.052 121.124 121.223 -0.078 0.000 2.056 236 L HA -0.194 4.146 4.340 0.000 0.000 0.207 236 L C 2.872 179.650 176.870 -0.152 0.000 1.078 236 L CA 1.467 56.298 54.840 -0.015 0.000 0.749 236 L CB -0.664 41.463 42.059 0.113 0.000 0.901 236 L HN 0.395 nan 8.230 nan 0.000 0.433 237 S N 0.199 115.817 115.700 -0.136 0.000 2.368 237 S HA -0.138 4.332 4.470 0.000 0.000 0.224 237 S C 1.950 176.403 174.600 -0.246 0.000 1.029 237 S CA 0.909 59.009 58.200 -0.166 0.000 0.988 237 S CB -0.730 62.430 63.200 -0.067 0.000 0.838 237 S HN 0.343 nan 8.310 nan 0.000 0.462 238 L N 1.188 122.232 121.223 -0.299 0.000 2.156 238 L HA 0.001 4.341 4.340 0.000 0.000 0.208 238 L C 2.860 179.559 176.870 -0.285 0.000 1.095 238 L CA 1.106 55.689 54.840 -0.429 0.000 0.770 238 L CB -0.789 40.770 42.059 -0.833 0.000 0.914 238 L HN 0.348 nan 8.230 nan 0.000 0.439 239 S N 0.175 115.629 115.700 -0.411 0.000 2.368 239 S HA -0.117 4.353 4.470 0.000 0.000 0.224 239 S C 2.241 176.652 174.600 -0.315 0.000 1.029 239 S CA 1.137 59.022 58.200 -0.525 0.000 0.988 239 S CB -0.172 62.179 63.200 -1.415 0.000 0.838 239 S HN 0.479 nan 8.310 nan 0.000 0.462 240 A N 1.026 123.592 122.820 -0.423 0.000 1.908 240 A HA -0.076 4.245 4.320 0.000 0.000 0.218 240 A C 2.296 179.733 177.584 -0.245 0.000 1.181 240 A CA 1.647 53.413 52.037 -0.451 0.000 0.627 240 A CB -0.833 17.395 19.000 -1.287 0.000 0.818 240 A HN 0.362 nan 8.150 nan 0.000 0.445 241 V N -1.439 118.393 119.914 -0.137 0.000 2.591 241 V HA -0.156 3.964 4.120 0.000 0.000 0.249 241 V C 2.211 178.402 176.094 0.162 0.000 1.053 241 V CA 1.713 64.082 62.300 0.115 0.000 1.068 241 V CB -0.873 31.054 31.823 0.173 0.000 0.689 241 V HN 0.635 nan 8.190 nan 0.000 0.462 242 F N 0.650 120.623 119.950 0.038 0.000 2.102 242 F HA -0.185 4.342 4.527 0.001 0.000 0.298 242 F C 1.971 177.666 175.800 -0.174 0.000 1.105 242 F CA 1.785 59.746 58.000 -0.065 0.000 1.239 242 F CB -0.375 38.523 39.000 -0.170 0.000 0.991 242 F HN 0.155 nan 8.300 nan 0.000 0.474 243 F N 0.172 120.162 119.950 0.065 0.000 2.407 243 F HA -0.102 4.425 4.527 0.000 0.000 0.299 243 F C 2.579 178.362 175.800 -0.028 0.000 1.097 243 F CA 1.239 59.236 58.000 -0.005 0.000 1.422 243 F CB -0.965 38.123 39.000 0.148 0.000 1.067 243 F HN -0.081 nan 8.300 nan 0.000 0.539 244 S N 0.030 115.838 115.700 0.180 0.000 2.345 244 S HA -0.170 4.301 4.470 0.000 0.000 0.220 244 S C 2.445 177.115 174.600 0.116 0.000 1.031 244 S CA 1.107 59.430 58.200 0.204 0.000 0.996 244 S CB -0.749 62.625 63.200 0.291 0.000 0.882 244 S HN 0.358 nan 8.310 nan 0.000 0.445 245 A N 1.370 124.201 122.820 0.017 0.000 1.908 245 A HA -0.090 4.230 4.320 0.000 0.000 0.218 245 A C 2.136 179.662 177.584 -0.096 0.000 1.181 245 A CA 1.513 53.536 52.037 -0.023 0.000 0.627 245 A CB -0.771 18.171 19.000 -0.096 0.000 0.818 245 A HN 0.413 nan 8.150 nan 0.000 0.445 246 L N 0.564 121.621 121.223 -0.276 0.000 2.046 246 L HA -0.191 4.149 4.340 0.000 0.000 0.208 246 L C 2.693 179.525 176.870 -0.063 0.000 1.077 246 L CA 2.451 57.133 54.840 -0.263 0.000 0.747 246 L CB -0.868 40.925 42.059 -0.443 0.000 0.896 246 L HN 0.672 nan 8.230 nan 0.000 0.432 247 C N -1.206 118.098 119.300 0.007 0.000 2.432 247 C HA -0.068 4.392 4.460 0.000 0.000 0.282 247 C C 2.369 177.442 174.990 0.139 0.000 1.388 247 C CA 0.410 59.438 59.018 0.016 0.000 1.777 247 C CB -0.872 26.898 27.740 0.050 0.000 1.882 247 C HN 0.587 nan 8.230 nan 0.000 0.520 248 M N 0.091 119.802 119.600 0.185 0.000 2.466 248 M HA 0.210 4.690 4.480 0.000 0.000 0.265 248 M C 1.997 178.410 176.300 0.188 0.000 1.122 248 M CA 0.756 56.204 55.300 0.247 0.000 1.157 248 M CB -1.113 31.650 32.600 0.273 0.000 1.352 248 M HN 0.417 nan 8.290 nan 0.000 0.464 249 I N 1.748 122.392 120.570 0.124 0.000 2.493 249 I HA -0.185 3.985 4.170 0.000 0.000 0.254 249 I C 1.980 178.155 176.117 0.096 0.000 1.160 249 I CA 1.106 62.466 61.300 0.099 0.000 1.445 249 I CB -0.249 37.774 38.000 0.038 0.000 1.086 249 I HN 0.300 nan 8.210 nan 0.000 0.433 250 I N -3.504 117.135 120.570 0.116 0.000 3.603 250 I HA 0.126 4.296 4.170 0.000 0.000 0.297 250 I C 0.329 176.583 176.117 0.229 0.000 1.269 250 I CA 0.107 61.500 61.300 0.155 0.000 1.361 250 I CB -0.799 37.296 38.000 0.158 0.000 1.063 250 I HN -0.100 nan 8.210 nan 0.000 0.448 251 T N 2.723 117.416 114.554 0.232 0.000 2.729 251 T HA 0.502 4.852 4.350 0.000 0.000 0.296 251 T C 0.983 175.703 174.700 0.034 0.000 0.928 251 T CA 0.530 62.722 62.100 0.155 0.000 1.045 251 T CB 1.026 70.039 68.868 0.241 0.000 0.902 251 T HN 0.668 nan 8.240 nan 0.000 0.500 252 G N 2.961 111.783 108.800 0.038 0.000 2.176 252 G HA2 -0.305 3.655 3.960 0.000 0.000 0.232 252 G HA3 -0.305 3.655 3.960 0.000 0.000 0.232 252 G C 0.764 175.700 174.900 0.059 0.000 0.986 252 G CA 0.795 45.965 45.100 0.116 0.000 0.643 252 G HN 0.890 nan 8.290 nan 0.000 0.522 253 T N -1.496 113.123 114.554 0.108 0.000 3.463 253 T HA 0.413 4.763 4.350 0.000 0.000 0.203 253 T C 2.444 177.248 174.700 0.173 0.000 0.955 253 T CA 1.060 63.215 62.100 0.092 0.000 1.230 253 T CB -0.470 68.436 68.868 0.065 0.000 1.392 253 T HN 0.884 nan 8.240 nan 0.000 0.361 254 I N -2.939 117.724 120.570 0.156 0.000 2.716 254 I HA 0.352 4.522 4.170 0.000 0.000 0.259 254 I C 0.771 176.970 176.117 0.136 0.000 1.172 254 I CA -0.099 61.295 61.300 0.157 0.000 1.478 254 I CB 0.150 38.231 38.000 0.135 0.000 1.104 254 I HN 0.313 nan 8.210 nan 0.000 0.439 255 W N 2.811 124.043 121.300 -0.114 0.000 2.715 255 W HA 0.356 5.016 4.660 0.000 0.000 0.331 255 W C -1.333 174.963 176.519 -0.373 0.000 1.031 255 W CA -0.998 56.075 57.345 -0.453 0.000 1.237 255 W CB 1.989 30.971 29.460 -0.798 0.000 1.378 255 W HN 0.174 nan 8.180 nan 0.000 0.454 256 F N 1.456 120.900 119.950 -0.843 0.000 2.838 256 F HA 0.360 4.887 4.527 0.000 0.000 0.329 256 F C 0.332 175.911 175.800 -0.368 0.000 1.116 256 F CA -0.569 57.222 58.000 -0.348 0.000 1.155 256 F CB -0.168 38.734 39.000 -0.163 0.000 1.106 256 F HN -0.127 nan 8.300 nan 0.000 0.538 257 D N 0.739 120.413 120.400 -1.210 0.000 2.507 257 D HA 0.147 4.787 4.640 0.000 0.000 0.280 257 D C 0.000 176.291 176.300 -0.015 0.000 1.219 257 D CA -0.240 53.395 54.000 -0.608 0.000 1.085 257 D CB 0.439 40.703 40.800 -0.893 0.000 1.134 257 D HN 0.036 nan 8.370 nan 0.000 0.583 258 Q N 0.080 119.990 119.800 0.183 0.000 2.286 258 Q HA 0.000 4.341 4.340 0.000 0.000 0.267 258 Q C 0.759 177.133 176.000 0.623 0.000 1.028 258 Q CA 0.097 56.127 55.803 0.378 0.000 0.901 258 Q CB 0.570 29.461 28.738 0.256 0.000 1.183 258 Q HN 0.539 nan 8.270 nan 0.000 0.392 259 W N 2.154 123.816 121.300 0.604 0.000 2.331 259 W HA -0.215 4.446 4.660 0.000 0.000 0.291 259 W C 2.018 178.737 176.519 0.333 0.000 1.214 259 W CA 0.873 58.411 57.345 0.322 0.000 1.228 259 W CB 0.041 29.561 29.460 0.099 0.000 1.135 259 W HN 0.542 nan 8.180 nan 0.000 0.537 260 V N 0.752 120.938 119.914 0.454 0.000 2.469 260 V HA -0.277 3.843 4.120 0.000 0.000 0.251 260 V C 1.564 177.834 176.094 0.292 0.000 1.064 260 V CA 2.408 64.722 62.300 0.023 0.000 1.066 260 V CB -0.443 31.045 31.823 -0.559 0.000 0.667 260 V HN 0.066 nan 8.190 nan 0.000 0.461 261 D N -1.337 119.277 120.400 0.356 0.000 2.312 261 D HA -0.161 4.479 4.640 0.000 0.000 0.211 261 D C 1.572 178.113 176.300 0.402 0.000 0.964 261 D CA 1.141 55.351 54.000 0.350 0.000 0.877 261 D CB -0.242 40.760 40.800 0.337 0.000 0.924 261 D HN 0.805 nan 8.370 nan 0.000 0.515 262 W N 0.772 122.143 121.300 0.118 0.000 2.342 262 W HA -0.207 4.453 4.660 0.000 0.000 0.297 262 W C 1.256 177.801 176.519 0.043 0.000 1.213 262 W CA 1.017 58.205 57.345 -0.261 0.000 1.251 262 W CB -0.625 28.311 29.460 -0.873 0.000 1.136 262 W HN -0.044 nan 8.180 nan 0.000 0.526 263 W N 0.794 122.214 121.300 0.201 0.000 2.632 263 W HA -0.136 4.524 4.660 0.000 0.000 0.248 263 W C 2.220 178.613 176.519 -0.210 0.000 1.259 263 W CA 0.737 58.048 57.345 -0.058 0.000 1.288 263 W CB -0.743 28.783 29.460 0.110 0.000 1.136 263 W HN -0.076 nan 8.180 nan 0.000 0.640 264 Q N 0.140 119.983 119.800 0.072 0.000 2.291 264 Q HA -0.166 4.175 4.340 0.000 0.000 0.205 264 Q C 2.132 178.108 176.000 -0.039 0.000 0.970 264 Q CA 1.381 57.206 55.803 0.036 0.000 0.876 264 Q CB -1.126 27.662 28.738 0.084 0.000 0.935 264 Q HN 0.717 nan 8.270 nan 0.000 0.455 265 W N -0.723 120.480 121.300 -0.162 0.000 2.350 265 W HA -0.187 4.474 4.660 0.000 0.000 0.289 265 W C 1.491 177.972 176.519 -0.063 0.000 1.215 265 W CA 0.483 57.718 57.345 -0.184 0.000 1.236 265 W CB -1.255 27.988 29.460 -0.362 0.000 1.130 265 W HN 0.233 nan 8.180 nan 0.000 0.541 266 W N 2.293 122.835 121.300 -1.264 0.000 2.443 266 W HA -0.110 4.551 4.660 0.000 0.000 0.296 266 W C 2.001 178.370 176.519 -0.250 0.000 1.202 266 W CA 1.844 58.550 57.345 -1.064 0.000 1.312 266 W CB -0.649 28.123 29.460 -1.148 0.000 1.120 266 W HN -0.240 nan 8.180 nan 0.000 0.536 267 V N 1.936 121.826 119.914 -0.041 0.000 2.626 267 V HA -0.215 3.905 4.120 0.000 0.000 0.252 267 V C 1.979 178.068 176.094 -0.008 0.000 1.067 267 V CA 1.584 63.875 62.300 -0.015 0.000 1.081 267 V CB -0.703 31.127 31.823 0.012 0.000 0.686 267 V HN -0.040 nan 8.190 nan 0.000 0.468 268 K N 0.082 120.441 120.400 -0.068 0.000 2.458 268 K HA 0.194 4.514 4.320 0.000 0.000 0.194 268 K C 0.351 176.803 176.600 -0.247 0.000 1.024 268 K CA -0.176 56.054 56.287 -0.095 0.000 1.108 268 K CB -0.183 32.285 32.500 -0.054 0.000 0.846 268 K HN 0.248 nan 8.250 nan 0.000 0.518 269 L N 2.343 123.291 121.223 -0.458 0.000 2.559 269 L HA 0.010 4.350 4.340 0.000 0.000 0.274 269 L C -1.192 175.060 176.870 -1.030 0.000 1.205 269 L CA -0.941 53.262 54.840 -1.061 0.000 0.907 269 L CB 0.276 41.084 42.059 -2.085 0.000 1.153 269 L HN -0.105 nan 8.230 nan 0.000 0.490 270 P HA -0.221 nan 4.420 nan 0.000 0.218 270 P C 1.148 178.261 177.300 -0.311 0.000 1.154 270 P CA 1.881 64.745 63.100 -0.394 0.000 0.872 270 P CB -0.091 31.474 31.700 -0.225 0.000 0.790 271 W N -1.575 119.517 121.300 -0.346 0.000 2.721 271 W HA 0.029 4.690 4.660 0.000 0.000 0.245 271 W C 0.553 176.993 176.519 -0.131 0.000 1.276 271 W CA 0.144 57.315 57.345 -0.291 0.000 1.342 271 W CB -1.553 27.674 29.460 -0.389 0.000 1.135 271 W HN 0.217 nan 8.180 nan 0.000 0.654 272 W N -2.391 118.805 121.300 -0.173 0.000 1.262 272 W HA 0.620 5.280 4.660 0.000 0.000 0.190 272 W C 1.421 177.842 176.519 -0.162 0.000 0.745 272 W CA -1.078 56.208 57.345 -0.098 0.000 0.841 272 W CB -1.152 28.285 29.460 -0.039 0.000 0.861 272 W HN -0.101 nan 8.180 nan 0.000 0.455 273 A N 2.138 125.054 122.820 0.159 0.000 1.908 273 A HA -0.233 4.087 4.320 0.000 0.000 0.218 273 A C 1.490 179.098 177.584 0.039 0.000 1.181 273 A CA 2.364 54.444 52.037 0.072 0.000 0.627 273 A CB -0.779 18.189 19.000 -0.052 0.000 0.818 273 A HN 0.343 nan 8.150 nan 0.000 0.445 274 N N -0.822 117.898 118.700 0.034 0.000 2.270 274 N HA 0.261 5.001 4.740 0.000 0.000 0.198 274 N C -0.276 175.255 175.510 0.034 0.000 1.117 274 N CA -0.085 52.979 53.050 0.024 0.000 0.845 274 N CB 0.129 38.624 38.487 0.012 0.000 0.980 274 N HN 0.466 nan 8.380 nan 0.000 0.486 275 I N 3.175 123.780 120.570 0.058 0.000 2.581 275 I HA 0.067 4.237 4.170 0.000 0.000 0.285 275 I C -1.584 174.548 176.117 0.025 0.000 1.129 275 I CA -1.434 59.898 61.300 0.054 0.000 1.397 275 I CB 0.218 38.271 38.000 0.089 0.000 1.399 275 I HN -0.031 nan 8.210 nan 0.000 0.537 276 P HA 0.258 nan 4.420 nan 0.000 0.270 276 P C 0.140 177.440 177.300 -0.000 0.000 1.223 276 P CA 0.283 63.387 63.100 0.007 0.000 0.785 276 P CB 0.936 32.641 31.700 0.008 0.000 0.923 277 G N -0.597 108.199 108.800 -0.007 0.000 2.655 277 G HA2 0.402 4.362 3.960 0.000 0.000 0.680 277 G HA3 0.402 4.362 3.960 0.000 0.000 0.680 277 G C -0.061 174.823 174.900 -0.026 0.000 1.302 277 G CA 0.029 45.121 45.100 -0.013 0.000 0.872 277 G HN 1.150 nan 8.290 nan 0.000 0.540 278 G N -1.476 107.306 108.800 -0.029 0.000 2.593 278 G HA2 0.093 4.054 3.960 0.000 0.000 0.237 278 G HA3 0.093 4.054 3.960 0.000 0.000 0.237 278 G C 0.860 175.739 174.900 -0.036 0.000 1.312 278 G CA 0.505 45.580 45.100 -0.042 0.000 0.896 278 G HN 1.612 nan 8.290 nan 0.000 0.574 279 I N 0.837 121.381 120.570 -0.043 0.000 2.731 279 I HA 0.072 4.242 4.170 0.000 0.000 0.260 279 I C 1.499 177.600 176.117 -0.027 0.000 1.138 279 I CA 0.930 62.211 61.300 -0.032 0.000 1.461 279 I CB -0.882 37.099 38.000 -0.033 0.000 1.128 279 I HN 0.426 nan 8.210 nan 0.000 0.438 280 N N 2.018 120.695 118.700 -0.038 0.000 2.758 280 N HA 0.368 5.108 4.740 0.000 0.000 0.293 280 N C 0.421 175.915 175.510 -0.026 0.000 1.273 280 N CA 0.217 53.250 53.050 -0.029 0.000 1.022 280 N CB 1.100 39.566 38.487 -0.035 0.000 1.334 280 N HN 0.366 nan 8.380 nan 0.000 0.519 281 G N 0.000 108.788 108.800 -0.021 0.000 5.446 281 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 281 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925