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 2uwu_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 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 0.000 177.516 177.584 -0.114 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 2 L N 1.742 122.885 121.223 -0.134 0.000 2.346 2 L HA 0.555 4.895 4.340 -0.000 0.000 0.274 2 L C -0.209 176.530 176.870 -0.219 0.000 1.007 2 L CA -0.875 53.853 54.840 -0.187 0.000 0.818 2 L CB 1.750 43.698 42.059 -0.185 0.000 1.284 2 L HN 0.236 nan 8.230 nan 0.000 0.424 3 L N 1.136 122.169 121.223 -0.317 0.000 2.482 3 L HA -0.025 4.315 4.340 -0.000 0.000 0.273 3 L C 1.719 178.330 176.870 -0.432 0.000 1.228 3 L CA 0.149 54.707 54.840 -0.471 0.000 0.827 3 L CB 1.013 42.544 42.059 -0.880 0.000 1.099 3 L HN 0.892 nan 8.230 nan 0.000 0.494 4 S N 1.219 116.701 115.700 -0.363 0.000 2.419 4 S HA -0.209 4.261 4.470 -0.000 0.000 0.235 4 S C 1.166 175.722 174.600 -0.073 0.000 1.019 4 S CA 1.286 59.394 58.200 -0.154 0.000 0.982 4 S CB -0.435 62.742 63.200 -0.037 0.000 0.789 4 S HN 0.652 nan 8.310 nan 0.000 0.490 5 F N 0.758 120.722 119.950 0.023 0.000 2.695 5 F HA 0.563 5.090 4.527 -0.000 0.000 0.303 5 F C 1.682 177.558 175.800 0.127 0.000 1.091 5 F CA -0.741 57.297 58.000 0.064 0.000 1.300 5 F CB -0.449 38.607 39.000 0.093 0.000 1.071 5 F HN 0.252 nan 8.300 nan 0.000 0.578 6 E N 1.435 121.613 120.200 -0.037 0.000 2.158 6 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 6 E C 2.359 179.016 176.600 0.095 0.000 0.982 6 E CA 0.523 56.960 56.400 0.061 0.000 0.823 6 E CB -0.089 29.491 29.700 -0.200 0.000 0.766 6 E HN 0.461 nan 8.360 nan 0.000 0.468 7 R N 1.188 121.678 120.500 -0.017 0.000 2.096 7 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 7 R C 2.318 178.580 176.300 -0.064 0.000 1.127 7 R CA 1.926 57.983 56.100 -0.072 0.000 0.968 7 R CB -0.179 30.075 30.300 -0.077 0.000 0.861 7 R HN 0.144 nan 8.270 nan 0.000 0.440 8 K N -1.008 119.331 120.400 -0.103 0.000 2.360 8 K HA -0.168 4.152 4.320 -0.000 0.000 0.201 8 K C 0.995 177.436 176.600 -0.266 0.000 1.046 8 K CA 1.476 57.633 56.287 -0.218 0.000 0.945 8 K CB -0.220 32.079 32.500 -0.335 0.000 0.750 8 K HN 0.297 nan 8.250 nan 0.000 0.464 9 Y N 1.237 121.548 120.300 0.017 0.000 2.523 9 Y HA 0.177 4.727 4.550 0.000 0.000 0.279 9 Y C 0.793 176.725 175.900 0.054 0.000 1.139 9 Y CA -0.171 57.953 58.100 0.040 0.000 1.296 9 Y CB 0.290 38.787 38.460 0.061 0.000 1.045 9 Y HN -0.136 nan 8.280 nan 0.000 0.538 10 R N 1.906 122.462 120.500 0.092 0.000 4.496 10 R HA 0.176 4.516 4.340 -0.000 0.000 0.211 10 R C -0.329 176.080 176.300 0.183 0.000 1.738 10 R CA -0.166 55.945 56.100 0.018 0.000 1.528 10 R CB -0.499 29.514 30.300 -0.478 0.000 1.414 10 R HN 0.085 nan 8.270 nan 0.000 0.812 11 V N -1.431 118.631 119.914 0.247 0.000 3.109 11 V HA 0.597 4.717 4.120 -0.000 0.000 0.317 11 V C -2.246 174.006 176.094 0.263 0.000 1.074 11 V CA -2.689 59.731 62.300 0.200 0.000 1.033 11 V CB 1.215 33.114 31.823 0.126 0.000 1.111 11 V HN 0.172 nan 8.190 nan 0.000 0.458 12 P HA 0.605 nan 4.420 nan 0.000 0.274 12 P C 0.155 177.532 177.300 0.129 0.000 1.231 12 P CA 0.967 64.172 63.100 0.174 0.000 0.790 12 P CB 0.829 32.608 31.700 0.133 0.000 0.951 13 G N -0.488 108.378 108.800 0.110 0.000 2.459 13 G HA2 0.411 4.371 3.960 -0.000 0.000 0.685 13 G HA3 0.411 4.371 3.960 -0.000 0.000 0.685 13 G C 0.149 175.088 174.900 0.066 0.000 1.303 13 G CA 0.340 45.490 45.100 0.084 0.000 0.907 13 G HN 1.009 nan 8.290 nan 0.000 0.632 14 G N -1.709 107.131 108.800 0.067 0.000 2.195 14 G HA2 0.192 4.152 3.960 -0.000 0.000 0.224 14 G HA3 0.192 4.152 3.960 -0.000 0.000 0.224 14 G C 1.078 176.032 174.900 0.090 0.000 0.990 14 G CA 1.241 46.379 45.100 0.064 0.000 0.639 14 G HN 2.750 nan 8.290 nan 0.000 0.514 15 T N -0.663 113.956 114.554 0.108 0.000 2.900 15 T HA 0.592 4.942 4.350 -0.000 0.000 0.307 15 T C 1.300 176.088 174.700 0.147 0.000 1.065 15 T CA 0.033 62.226 62.100 0.155 0.000 1.105 15 T CB 1.599 70.560 68.868 0.154 0.000 0.979 15 T HN 0.139 nan 8.240 nan 0.000 0.544 16 L N 1.970 123.318 121.223 0.208 0.000 2.357 16 L HA 0.413 4.753 4.340 -0.000 0.000 0.211 16 L C 0.421 177.363 176.870 0.121 0.000 1.075 16 L CA 0.690 55.649 54.840 0.199 0.000 0.830 16 L CB -0.083 42.175 42.059 0.332 0.000 0.996 16 L HN 0.658 nan 8.230 nan 0.000 0.467 17 V N -1.529 118.421 119.914 0.060 0.000 2.760 17 V HA 0.673 4.793 4.120 -0.000 0.000 0.309 17 V C 0.645 176.676 176.094 -0.105 0.000 1.077 17 V CA -0.185 62.016 62.300 -0.165 0.000 0.910 17 V CB 1.487 32.943 31.823 -0.612 0.000 1.008 17 V HN 0.338 nan 8.190 nan 0.000 0.424 18 G N 2.608 111.353 108.800 -0.092 0.000 2.176 18 G HA2 0.079 4.039 3.960 -0.000 0.000 0.232 18 G HA3 0.079 4.039 3.960 -0.000 0.000 0.232 18 G C 1.103 176.006 174.900 0.005 0.000 0.986 18 G CA 0.576 45.680 45.100 0.006 0.000 0.643 18 G HN 2.264 nan 8.290 nan 0.000 0.522 19 G N 1.088 109.895 108.800 0.012 0.000 2.660 19 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.321 19 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.321 19 G C 1.102 176.021 174.900 0.033 0.000 1.246 19 G CA 1.641 46.753 45.100 0.020 0.000 1.000 19 G HN 1.975 nan 8.290 nan 0.000 0.550 20 N N 0.694 119.401 118.700 0.012 0.000 2.398 20 N HA 0.260 5.000 4.740 -0.000 0.000 0.188 20 N C 2.320 177.819 175.510 -0.017 0.000 1.122 20 N CA 0.574 53.640 53.050 0.026 0.000 0.866 20 N CB 0.152 38.661 38.487 0.037 0.000 0.970 20 N HN 0.535 nan 8.380 nan 0.000 0.462 21 L N -0.159 120.987 121.223 -0.129 0.000 2.043 21 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 21 L C 0.578 177.163 176.870 -0.475 0.000 1.075 21 L CA 1.765 56.373 54.840 -0.386 0.000 0.752 21 L CB -0.107 41.555 42.059 -0.661 0.000 0.891 21 L HN 0.248 nan 8.230 nan 0.000 0.432 22 F N -2.122 117.800 119.950 -0.048 0.000 2.698 22 F HA 0.169 4.696 4.527 0.000 0.000 0.304 22 F C 0.346 175.721 175.800 -0.708 0.000 1.108 22 F CA -0.764 57.006 58.000 -0.383 0.000 1.263 22 F CB 0.151 38.921 39.000 -0.383 0.000 1.013 22 F HN -0.116 nan 8.300 nan 0.000 0.532 23 D N 2.462 122.787 120.400 -0.124 0.000 2.498 23 D HA 0.206 4.846 4.640 -0.000 0.000 0.229 23 D C -0.534 175.768 176.300 0.004 0.000 1.188 23 D CA 0.377 54.338 54.000 -0.065 0.000 1.028 23 D CB -0.426 40.434 40.800 0.101 0.000 1.087 23 D HN 0.180 nan 8.370 nan 0.000 0.510 24 F N -0.290 119.498 119.950 -0.269 0.000 2.858 24 F HA 0.603 5.130 4.527 -0.000 0.000 0.319 24 F C -1.525 174.098 175.800 -0.294 0.000 1.166 24 F CA -1.602 56.333 58.000 -0.108 0.000 0.899 24 F CB 0.859 39.900 39.000 0.067 0.000 1.332 24 F HN -0.112 nan 8.300 nan 0.000 0.461 25 W N 0.633 122.174 121.300 0.401 0.000 2.719 25 W HA 0.737 5.397 4.660 -0.000 0.000 0.352 25 W C -1.446 175.258 176.519 0.308 0.000 1.085 25 W CA -1.281 56.229 57.345 0.275 0.000 1.187 25 W CB 2.221 31.818 29.460 0.229 0.000 1.417 25 W HN 0.351 nan 8.180 nan 0.000 0.557 26 V N 2.288 122.489 119.914 0.479 0.000 2.357 26 V HA 0.469 4.589 4.120 -0.000 0.000 0.281 26 V C 0.732 177.043 176.094 0.362 0.000 1.015 26 V CA 0.370 62.884 62.300 0.357 0.000 0.827 26 V CB 0.492 32.477 31.823 0.270 0.000 1.018 26 V HN 0.970 nan 8.190 nan 0.000 0.432 27 G N 7.571 116.519 108.800 0.246 0.000 2.591 27 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.298 27 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.298 27 G C -0.772 174.200 174.900 0.120 0.000 1.195 27 G CA 0.523 45.714 45.100 0.152 0.000 0.989 27 G HN 0.576 nan 8.290 nan 0.000 0.551 28 P HA 0.183 nan 4.420 nan 0.000 0.227 28 P C 0.527 177.855 177.300 0.047 0.000 1.161 28 P CA 0.635 63.660 63.100 -0.126 0.000 0.788 28 P CB 0.022 31.496 31.700 -0.376 0.000 0.822 29 F N 0.347 120.461 119.950 0.273 0.000 2.467 29 F HA 0.185 4.712 4.527 -0.000 0.000 0.362 29 F C 1.231 177.194 175.800 0.271 0.000 1.090 29 F CA -0.757 57.385 58.000 0.237 0.000 1.202 29 F CB -0.313 38.766 39.000 0.131 0.000 1.113 29 F HN -0.111 nan 8.300 nan 0.000 0.541 30 Y N 3.367 123.778 120.300 0.185 0.000 2.397 30 Y HA 0.314 4.864 4.550 -0.000 0.000 0.335 30 Y C 0.349 176.099 175.900 -0.249 0.000 1.213 30 Y CA -0.425 57.470 58.100 -0.341 0.000 1.391 30 Y CB 0.693 38.925 38.460 -0.381 0.000 1.293 30 Y HN 0.445 nan 8.280 nan 0.000 0.557 31 V N 3.465 122.555 119.914 -1.375 0.000 3.064 31 V HA 0.489 4.609 4.120 -0.000 0.000 0.215 31 V C 0.923 176.345 176.094 -1.120 0.000 1.167 31 V CA 0.419 62.116 62.300 -1.006 0.000 1.286 31 V CB -1.053 30.212 31.823 -0.929 0.000 1.103 31 V HN 1.267 nan 8.190 nan 0.000 0.510 32 G N -0.585 107.494 108.800 -1.202 0.000 2.814 32 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.677 32 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.677 32 G C -0.012 174.645 174.900 -0.406 0.000 1.429 32 G CA 0.254 45.038 45.100 -0.527 0.000 0.868 32 G HN 0.567 nan 8.290 nan 0.000 0.553 33 F N 0.501 120.181 119.950 -0.450 0.000 2.126 33 F HA 0.056 4.583 4.527 0.000 0.000 0.299 33 F C 2.366 177.695 175.800 -0.786 0.000 1.096 33 F CA 2.628 60.110 58.000 -0.864 0.000 1.255 33 F CB -0.259 38.279 39.000 -0.771 0.000 0.997 33 F HN 0.338 nan 8.300 nan 0.000 0.479 34 F N 0.380 120.205 119.950 -0.208 0.000 2.407 34 F HA 0.113 4.639 4.527 -0.000 0.000 0.299 34 F C 2.610 178.288 175.800 -0.203 0.000 1.097 34 F CA 0.897 58.785 58.000 -0.187 0.000 1.422 34 F CB -1.418 37.600 39.000 0.030 0.000 1.067 34 F HN 0.036 nan 8.300 nan 0.000 0.539 35 G N 0.076 108.779 108.800 -0.162 0.000 2.402 35 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 35 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 35 G C 1.827 176.609 174.900 -0.197 0.000 1.162 35 G CA 1.129 46.120 45.100 -0.182 0.000 0.777 35 G HN 0.235 nan 8.290 nan 0.000 0.539 36 V N 1.591 121.249 119.914 -0.427 0.000 2.295 36 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 36 V C 3.324 179.222 176.094 -0.327 0.000 1.049 36 V CA 2.046 64.085 62.300 -0.435 0.000 1.024 36 V CB -0.905 30.441 31.823 -0.796 0.000 0.648 36 V HN 0.474 nan 8.190 nan 0.000 0.447 37 A N -0.133 122.382 122.820 -0.509 0.000 1.877 37 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 37 A C 2.411 180.038 177.584 0.073 0.000 1.186 37 A CA 2.534 54.381 52.037 -0.316 0.000 0.620 37 A CB -1.092 17.727 19.000 -0.302 0.000 0.822 37 A HN 0.499 nan 8.150 nan 0.000 0.443 38 T N -0.678 113.984 114.554 0.180 0.000 2.684 38 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 38 T C 1.619 176.437 174.700 0.197 0.000 1.036 38 T CA 1.693 63.967 62.100 0.290 0.000 1.148 38 T CB -0.448 68.644 68.868 0.373 0.000 0.863 38 T HN 0.475 nan 8.240 nan 0.000 0.436 39 F N 1.314 121.272 119.950 0.013 0.000 2.095 39 F HA -0.082 4.445 4.527 0.000 0.000 0.298 39 F C 1.907 177.686 175.800 -0.036 0.000 1.104 39 F CA 1.110 59.095 58.000 -0.024 0.000 1.232 39 F CB -0.535 38.430 39.000 -0.060 0.000 0.987 39 F HN 0.169 nan 8.300 nan 0.000 0.475 40 F N 0.189 120.055 119.950 -0.140 0.000 2.046 40 F HA -0.226 4.301 4.527 0.000 0.000 0.297 40 F C 1.937 177.539 175.800 -0.330 0.000 1.123 40 F CA 1.803 59.619 58.000 -0.306 0.000 1.199 40 F CB -1.150 37.594 39.000 -0.427 0.000 0.972 40 F HN -0.032 nan 8.300 nan 0.000 0.474 41 F N 0.933 120.659 119.950 -0.372 0.000 2.095 41 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 41 F C 2.672 178.197 175.800 -0.459 0.000 1.104 41 F CA 1.341 59.052 58.000 -0.482 0.000 1.232 41 F CB -1.628 37.238 39.000 -0.224 0.000 0.987 41 F HN 0.126 nan 8.300 nan 0.000 0.475 42 A N -0.110 122.611 122.820 -0.164 0.000 1.877 42 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 42 A C 2.447 179.828 177.584 -0.339 0.000 1.186 42 A CA 1.836 53.730 52.037 -0.239 0.000 0.620 42 A CB -1.346 17.546 19.000 -0.180 0.000 0.822 42 A HN 0.302 nan 8.150 nan 0.000 0.443 43 A N -0.339 122.181 122.820 -0.501 0.000 1.877 43 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 43 A C 2.233 179.588 177.584 -0.381 0.000 1.186 43 A CA 1.537 53.260 52.037 -0.523 0.000 0.620 43 A CB -0.692 17.837 19.000 -0.785 0.000 0.822 43 A HN 0.502 nan 8.150 nan 0.000 0.443 44 L N -0.657 120.291 121.223 -0.457 0.000 1.989 44 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 44 L C 2.679 179.396 176.870 -0.255 0.000 1.071 44 L CA 1.821 56.434 54.840 -0.378 0.000 0.749 44 L CB -1.020 40.697 42.059 -0.571 0.000 0.890 44 L HN 0.492 nan 8.230 nan 0.000 0.431 45 G N 0.239 108.875 108.800 -0.273 0.000 2.491 45 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 45 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 45 G C 1.511 176.308 174.900 -0.172 0.000 1.180 45 G CA 1.252 46.213 45.100 -0.232 0.000 0.774 45 G HN 0.424 nan 8.290 nan 0.000 0.562 46 I N 0.398 120.862 120.570 -0.176 0.000 2.315 46 I HA -0.097 4.073 4.170 -0.000 0.000 0.248 46 I C 2.651 178.739 176.117 -0.049 0.000 1.117 46 I CA 0.623 61.855 61.300 -0.113 0.000 1.404 46 I CB -0.152 37.771 38.000 -0.129 0.000 1.071 46 I HN 0.161 nan 8.210 nan 0.000 0.419 47 I N 0.367 120.894 120.570 -0.072 0.000 2.226 47 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 47 I C 2.378 178.536 176.117 0.069 0.000 1.100 47 I CA 1.467 62.758 61.300 -0.014 0.000 1.374 47 I CB -0.235 37.724 38.000 -0.068 0.000 1.057 47 I HN 0.189 nan 8.210 nan 0.000 0.413 48 L N 0.131 121.384 121.223 0.049 0.000 2.141 48 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 48 L C 2.468 179.409 176.870 0.119 0.000 1.094 48 L CA 1.292 56.216 54.840 0.140 0.000 0.763 48 L CB -0.391 41.703 42.059 0.059 0.000 0.908 48 L HN 0.230 nan 8.230 nan 0.000 0.437 49 I N -0.090 120.510 120.570 0.049 0.000 2.226 49 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 49 I C 2.797 178.972 176.117 0.096 0.000 1.100 49 I CA 1.184 62.511 61.300 0.044 0.000 1.374 49 I CB -0.418 37.588 38.000 0.010 0.000 1.057 49 I HN 0.187 nan 8.210 nan 0.000 0.413 50 A N 0.048 122.971 122.820 0.172 0.000 1.933 50 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 50 A C 2.126 179.841 177.584 0.218 0.000 1.175 50 A CA 1.414 53.632 52.037 0.303 0.000 0.628 50 A CB -1.044 18.210 19.000 0.422 0.000 0.814 50 A HN 0.650 nan 8.150 nan 0.000 0.444 51 W N 0.778 122.081 121.300 0.005 0.000 2.381 51 W HA -0.107 4.553 4.660 -0.000 0.000 0.301 51 W C 2.676 179.143 176.519 -0.086 0.000 1.205 51 W CA 1.126 58.448 57.345 -0.038 0.000 1.285 51 W CB -0.853 28.593 29.460 -0.023 0.000 1.133 51 W HN 0.321 nan 8.180 nan 0.000 0.521 52 S N 0.008 115.691 115.700 -0.029 0.000 2.400 52 S HA -0.168 4.302 4.470 -0.000 0.000 0.232 52 S C 2.053 176.557 174.600 -0.160 0.000 1.025 52 S CA 1.804 59.908 58.200 -0.160 0.000 0.993 52 S CB -0.652 62.493 63.200 -0.092 0.000 0.808 52 S HN 0.233 nan 8.310 nan 0.000 0.478 53 A N 0.558 123.273 122.820 -0.176 0.000 1.902 53 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 53 A C 2.318 179.627 177.584 -0.459 0.000 1.181 53 A CA 1.666 53.501 52.037 -0.337 0.000 0.623 53 A CB -0.932 17.772 19.000 -0.493 0.000 0.818 53 A HN 0.437 nan 8.150 nan 0.000 0.443 54 V N 0.168 119.839 119.914 -0.405 0.000 2.307 54 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 54 V C 2.531 178.527 176.094 -0.163 0.000 1.045 54 V CA 1.944 64.073 62.300 -0.285 0.000 1.024 54 V CB -0.685 31.126 31.823 -0.020 0.000 0.651 54 V HN 0.584 nan 8.190 nan 0.000 0.449 55 L N -0.376 120.752 121.223 -0.159 0.000 2.191 55 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 55 L C 2.514 179.309 176.870 -0.125 0.000 1.103 55 L CA 1.652 56.396 54.840 -0.159 0.000 0.769 55 L CB -0.487 41.410 42.059 -0.269 0.000 0.908 55 L HN 0.420 nan 8.230 nan 0.000 0.438 56 Q N 0.317 120.039 119.800 -0.131 0.000 2.269 56 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 56 Q C 1.244 177.192 176.000 -0.087 0.000 0.946 56 Q CA 0.796 56.552 55.803 -0.078 0.000 0.877 56 Q CB 0.360 29.069 28.738 -0.048 0.000 0.963 56 Q HN 0.468 nan 8.270 nan 0.000 0.472 57 G N 0.792 109.503 108.800 -0.149 0.000 2.171 57 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.238 57 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.238 57 G C -0.095 174.719 174.900 -0.143 0.000 1.039 57 G CA 0.553 45.570 45.100 -0.138 0.000 0.759 57 G HN 0.440 nan 8.290 nan 0.000 0.501 58 T N -2.337 112.085 114.554 -0.220 0.000 2.900 58 T HA 0.573 4.923 4.350 -0.000 0.000 0.303 58 T C -0.121 174.425 174.700 -0.257 0.000 1.142 58 T CA -0.261 61.749 62.100 -0.150 0.000 1.007 58 T CB 1.113 69.969 68.868 -0.020 0.000 1.156 58 T HN 0.324 nan 8.240 nan 0.000 0.490 59 W N 1.738 123.067 121.300 0.048 0.000 2.870 59 W HA 0.393 5.053 4.660 -0.000 0.000 0.358 59 W C 1.042 177.588 176.519 0.046 0.000 1.043 59 W CA -0.691 56.680 57.345 0.044 0.000 1.692 59 W CB 0.645 30.128 29.460 0.038 0.000 1.100 59 W HN 0.483 nan 8.180 nan 0.000 0.557 60 N N 2.139 120.985 118.700 0.244 0.000 2.468 60 N HA 0.006 4.746 4.740 -0.000 0.000 0.265 60 N C -1.693 173.919 175.510 0.170 0.000 1.199 60 N CA -0.679 52.482 53.050 0.185 0.000 0.928 60 N CB 1.555 40.130 38.487 0.146 0.000 1.059 60 N HN -0.132 nan 8.380 nan 0.000 0.467 61 P HA -0.096 nan 4.420 nan 0.000 0.218 61 P C 0.718 178.103 177.300 0.141 0.000 1.149 61 P CA 1.294 64.471 63.100 0.129 0.000 0.817 61 P CB 0.300 32.060 31.700 0.100 0.000 0.785 62 Q N -1.289 118.623 119.800 0.187 0.000 2.472 62 Q HA 0.052 4.392 4.340 -0.000 0.000 0.208 62 Q C 1.645 177.829 176.000 0.307 0.000 0.958 62 Q CA 0.725 56.709 55.803 0.303 0.000 0.932 62 Q CB -0.142 28.815 28.738 0.364 0.000 1.007 62 Q HN 0.356 nan 8.270 nan 0.000 0.508 63 L N -0.624 120.718 121.223 0.197 0.000 2.577 63 L HA 0.211 4.551 4.340 -0.000 0.000 0.225 63 L C 0.650 177.588 176.870 0.114 0.000 1.053 63 L CA -0.238 54.697 54.840 0.159 0.000 0.866 63 L CB 0.470 42.601 42.059 0.121 0.000 1.132 63 L HN 0.075 nan 8.230 nan 0.000 0.486 64 I N 0.836 121.461 120.570 0.092 0.000 2.741 64 I HA -0.096 4.074 4.170 -0.000 0.000 0.288 64 I C 0.488 176.607 176.117 0.003 0.000 1.192 64 I CA 0.856 62.181 61.300 0.041 0.000 1.426 64 I CB 0.397 38.431 38.000 0.056 0.000 1.367 64 I HN 0.055 nan 8.210 nan 0.000 0.563 65 S N 5.662 121.314 115.700 -0.080 0.000 2.572 65 S HA 0.541 5.011 4.470 -0.000 0.000 0.274 65 S C -0.967 173.401 174.600 -0.386 0.000 1.150 65 S CA -0.666 57.367 58.200 -0.279 0.000 0.944 65 S CB 1.420 64.319 63.200 -0.501 0.000 1.071 65 S HN 0.258 nan 8.310 nan 0.000 0.479 66 V N 6.139 125.880 119.914 -0.287 0.000 2.313 66 V HA 0.462 4.582 4.120 -0.000 0.000 0.278 66 V C -1.212 174.781 176.094 -0.168 0.000 1.017 66 V CA -0.513 61.713 62.300 -0.124 0.000 0.823 66 V CB 0.178 32.044 31.823 0.073 0.000 1.010 66 V HN 0.841 nan 8.190 nan 0.000 0.443 67 Y N 6.634 126.904 120.300 -0.050 0.000 2.352 67 Y HA 0.529 5.079 4.550 0.000 0.000 0.326 67 Y C -1.793 173.865 175.900 -0.403 0.000 1.166 67 Y CA -2.852 55.123 58.100 -0.207 0.000 1.182 67 Y CB 0.931 39.306 38.460 -0.142 0.000 1.216 67 Y HN 0.405 nan 8.280 nan 0.000 0.474 68 P HA 0.160 nan 4.420 nan 0.000 0.274 68 P C -2.668 174.368 177.300 -0.440 0.000 1.256 68 P CA -1.730 60.740 63.100 -1.051 0.000 0.795 68 P CB 0.166 30.807 31.700 -1.765 0.000 1.038 69 P HA 0.018 nan 4.420 nan 0.000 0.265 69 P C -0.052 177.203 177.300 -0.075 0.000 1.187 69 P CA 0.507 63.468 63.100 -0.233 0.000 0.766 69 P CB -0.046 31.546 31.700 -0.179 0.000 0.820 70 A N 3.058 125.927 122.820 0.082 0.000 2.448 70 A HA 0.032 4.352 4.320 -0.000 0.000 0.239 70 A C 1.615 179.230 177.584 0.052 0.000 1.080 70 A CA -0.095 51.978 52.037 0.061 0.000 0.779 70 A CB -0.563 18.487 19.000 0.084 0.000 1.026 70 A HN 0.651 nan 8.150 nan 0.000 0.499 71 L N 0.097 121.260 121.223 -0.100 0.000 2.189 71 L HA -0.263 4.077 4.340 -0.000 0.000 0.214 71 L C 2.366 179.171 176.870 -0.110 0.000 1.097 71 L CA 2.132 56.862 54.840 -0.184 0.000 0.764 71 L CB -0.801 41.095 42.059 -0.272 0.000 0.900 71 L HN 0.945 nan 8.230 nan 0.000 0.436 72 E N -0.693 119.440 120.200 -0.111 0.000 2.153 72 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 72 E C 1.759 178.238 176.600 -0.201 0.000 0.988 72 E CA 1.266 57.555 56.400 -0.186 0.000 0.811 72 E CB -0.460 29.072 29.700 -0.279 0.000 0.746 72 E HN 0.479 nan 8.360 nan 0.000 0.466 73 Y N 1.455 121.726 120.300 -0.047 0.000 2.574 73 Y HA -0.017 4.533 4.550 -0.000 0.000 0.294 73 Y C 1.939 177.839 175.900 -0.000 0.000 1.142 73 Y CA 0.719 58.816 58.100 -0.004 0.000 1.314 73 Y CB -0.618 37.859 38.460 0.029 0.000 0.991 73 Y HN 0.225 nan 8.280 nan 0.000 0.555 74 G N 0.789 109.625 108.800 0.060 0.000 2.651 74 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.315 74 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.315 74 G C 0.480 175.330 174.900 -0.083 0.000 1.258 74 G CA 0.604 45.687 45.100 -0.029 0.000 1.002 74 G HN 0.284 nan 8.290 nan 0.000 0.551 75 L N 2.613 123.760 121.223 -0.127 0.000 2.791 75 L HA 0.479 4.819 4.340 -0.000 0.000 0.239 75 L C 1.668 178.703 176.870 0.275 0.000 1.203 75 L CA 0.164 54.861 54.840 -0.238 0.000 1.002 75 L CB -0.363 41.492 42.059 -0.339 0.000 1.295 75 L HN 0.693 nan 8.230 nan 0.000 0.504 76 G N -0.776 108.205 108.800 0.301 0.000 2.537 76 G HA2 0.499 4.459 3.960 -0.000 0.000 0.297 76 G HA3 0.499 4.459 3.960 -0.000 0.000 0.297 76 G C 0.095 175.180 174.900 0.309 0.000 1.310 76 G CA -0.201 45.072 45.100 0.288 0.000 1.027 76 G HN 0.153 nan 8.290 nan 0.000 0.505 77 G N -1.615 107.292 108.800 0.179 0.000 2.606 77 G HA2 0.631 4.591 3.960 -0.000 0.000 0.252 77 G HA3 0.631 4.591 3.960 -0.000 0.000 0.252 77 G C -0.251 174.654 174.900 0.008 0.000 1.206 77 G CA 0.575 45.715 45.100 0.067 0.000 0.861 77 G HN 1.250 nan 8.290 nan 0.000 0.561 78 A N 1.010 123.735 122.820 -0.158 0.000 2.498 78 A HA 0.833 5.153 4.320 -0.000 0.000 0.298 78 A C -2.760 174.680 177.584 -0.240 0.000 1.075 78 A CA -1.380 50.419 52.037 -0.397 0.000 0.714 78 A CB 1.475 19.947 19.000 -0.879 0.000 1.299 78 A HN 0.518 nan 8.150 nan 0.000 0.407 79 P HA 0.055 nan 4.420 nan 0.000 0.264 79 P C 0.853 178.048 177.300 -0.175 0.000 1.179 79 P CA -0.254 62.775 63.100 -0.119 0.000 0.763 79 P CB 0.368 32.030 31.700 -0.063 0.000 0.806 80 L N 3.483 124.605 121.223 -0.168 0.000 2.021 80 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 80 L C 2.252 178.951 176.870 -0.286 0.000 1.074 80 L CA 2.502 57.196 54.840 -0.243 0.000 0.760 80 L CB -2.023 39.839 42.059 -0.328 0.000 0.889 80 L HN 0.474 nan 8.230 nan 0.000 0.433 81 A N -1.678 120.979 122.820 -0.271 0.000 2.209 81 A HA -0.095 4.225 4.320 -0.000 0.000 0.212 81 A C 1.610 179.095 177.584 -0.164 0.000 1.158 81 A CA 0.889 52.780 52.037 -0.243 0.000 0.742 81 A CB -0.335 18.541 19.000 -0.206 0.000 0.790 81 A HN 0.433 nan 8.150 nan 0.000 0.472 82 K N -1.425 118.873 120.400 -0.170 0.000 2.758 82 K HA 0.389 4.709 4.320 -0.000 0.000 0.208 82 K C 0.660 177.103 176.600 -0.260 0.000 1.091 82 K CA 0.364 56.552 56.287 -0.165 0.000 1.059 82 K CB 0.535 32.964 32.500 -0.118 0.000 0.801 82 K HN 0.416 nan 8.250 nan 0.000 0.470 83 G N -0.191 108.486 108.800 -0.205 0.000 2.380 83 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.197 83 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.197 83 G C 0.971 175.782 174.900 -0.149 0.000 1.001 83 G CA -0.159 44.818 45.100 -0.205 0.000 0.668 83 G HN 0.393 nan 8.290 nan 0.000 0.483 84 G N 0.924 109.612 108.800 -0.187 0.000 2.402 84 G HA2 0.088 4.048 3.960 -0.000 0.000 0.216 84 G HA3 0.088 4.048 3.960 -0.000 0.000 0.216 84 G C 1.834 176.666 174.900 -0.113 0.000 1.162 84 G CA 1.258 46.268 45.100 -0.151 0.000 0.777 84 G HN 0.557 nan 8.290 nan 0.000 0.539 85 L N -1.203 119.946 121.223 -0.124 0.000 2.042 85 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 85 L C 2.587 179.426 176.870 -0.051 0.000 1.076 85 L CA 1.351 56.128 54.840 -0.105 0.000 0.749 85 L CB -0.339 41.624 42.059 -0.159 0.000 0.893 85 L HN 0.475 nan 8.230 nan 0.000 0.432 86 W N 0.876 122.055 121.300 -0.201 0.000 2.338 86 W HA -0.260 4.400 4.660 0.000 0.000 0.304 86 W C 2.629 179.004 176.519 -0.240 0.000 1.212 86 W CA 1.674 58.887 57.345 -0.221 0.000 1.264 86 W CB -0.095 29.174 29.460 -0.318 0.000 1.142 86 W HN 0.126 nan 8.180 nan 0.000 0.512 87 Q N -0.159 119.642 119.800 0.001 0.000 2.084 87 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 87 Q C 2.175 177.965 176.000 -0.350 0.000 0.978 87 Q CA 2.109 57.765 55.803 -0.246 0.000 0.844 87 Q CB -0.413 28.168 28.738 -0.262 0.000 0.898 87 Q HN 0.439 nan 8.270 nan 0.000 0.426 88 I N 0.156 120.585 120.570 -0.235 0.000 2.333 88 I HA -0.228 3.942 4.170 -0.000 0.000 0.246 88 I C 2.118 178.085 176.117 -0.250 0.000 1.106 88 I CA 0.829 62.012 61.300 -0.195 0.000 1.411 88 I CB -0.188 37.750 38.000 -0.103 0.000 1.082 88 I HN 0.168 nan 8.210 nan 0.000 0.420 89 I N 0.606 121.018 120.570 -0.264 0.000 2.264 89 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 89 I C 2.510 178.366 176.117 -0.435 0.000 1.111 89 I CA 1.567 62.684 61.300 -0.304 0.000 1.382 89 I CB -0.605 37.262 38.000 -0.221 0.000 1.060 89 I HN 0.244 nan 8.210 nan 0.000 0.418 90 T N 1.014 115.226 114.554 -0.568 0.000 2.777 90 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 90 T C 1.891 176.315 174.700 -0.460 0.000 1.040 90 T CA 1.323 63.055 62.100 -0.612 0.000 1.141 90 T CB -0.233 67.996 68.868 -1.064 0.000 0.868 90 T HN 0.249 nan 8.240 nan 0.000 0.444 91 I N 0.655 120.978 120.570 -0.412 0.000 2.226 91 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 91 I C 2.654 178.520 176.117 -0.418 0.000 1.100 91 I CA 0.755 61.853 61.300 -0.337 0.000 1.374 91 I CB -0.471 37.393 38.000 -0.226 0.000 1.057 91 I HN 0.325 nan 8.210 nan 0.000 0.413 92 C N 0.696 119.770 119.300 -0.377 0.000 2.432 92 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 92 C C 3.234 177.859 174.990 -0.608 0.000 1.249 92 C CA 0.958 59.746 59.018 -0.383 0.000 1.725 92 C CB -1.255 26.320 27.740 -0.276 0.000 2.028 92 C HN 0.611 nan 8.230 nan 0.000 0.477 93 A N 0.232 122.631 122.820 -0.702 0.000 1.873 93 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 93 A C 2.189 178.920 177.584 -1.422 0.000 1.193 93 A CA 2.781 54.120 52.037 -1.163 0.000 0.629 93 A CB -1.296 17.053 19.000 -1.085 0.000 0.826 93 A HN 0.580 nan 8.150 nan 0.000 0.447 94 T N -0.326 113.748 114.554 -0.801 0.000 2.708 94 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 94 T C 1.979 176.361 174.700 -0.530 0.000 1.037 94 T CA 1.594 63.400 62.100 -0.490 0.000 1.146 94 T CB -0.754 67.959 68.868 -0.257 0.000 0.865 94 T HN 0.622 nan 8.240 nan 0.000 0.435 95 G N 1.068 109.380 108.800 -0.814 0.000 2.440 95 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 95 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 95 G C 1.823 176.309 174.900 -0.689 0.000 1.154 95 G CA 0.984 45.326 45.100 -1.264 0.000 0.767 95 G HN 0.589 nan 8.290 nan 0.000 0.552 96 A N 0.393 122.894 122.820 -0.531 0.000 1.898 96 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 96 A C 2.168 179.851 177.584 0.165 0.000 1.181 96 A CA 1.458 53.444 52.037 -0.085 0.000 0.620 96 A CB -0.457 18.417 19.000 -0.211 0.000 0.819 96 A HN 0.248 nan 8.150 nan 0.000 0.442 97 F N -0.147 119.773 119.950 -0.049 0.000 2.128 97 F HA -0.066 4.461 4.527 -0.000 0.000 0.295 97 F C 2.545 178.432 175.800 0.145 0.000 1.100 97 F CA 0.655 58.691 58.000 0.060 0.000 1.260 97 F CB -1.256 37.640 39.000 -0.173 0.000 1.009 97 F HN 0.019 nan 8.300 nan 0.000 0.476 98 V N -0.686 119.340 119.914 0.186 0.000 2.358 98 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 98 V C 2.397 178.571 176.094 0.134 0.000 1.047 98 V CA 1.966 64.323 62.300 0.095 0.000 1.035 98 V CB -0.976 30.848 31.823 0.002 0.000 0.658 98 V HN 0.282 nan 8.190 nan 0.000 0.452 99 S N -1.255 114.574 115.700 0.215 0.000 2.370 99 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 99 S C 1.623 176.416 174.600 0.322 0.000 1.033 99 S CA 1.667 60.057 58.200 0.318 0.000 1.011 99 S CB -0.431 63.041 63.200 0.454 0.000 0.852 99 S HN 0.768 nan 8.310 nan 0.000 0.457 100 W N 2.206 123.642 121.300 0.227 0.000 2.358 100 W HA -0.182 4.478 4.660 0.000 0.000 0.303 100 W C 2.485 179.141 176.519 0.228 0.000 1.208 100 W CA 1.421 58.904 57.345 0.230 0.000 1.274 100 W CB -0.546 29.079 29.460 0.274 0.000 1.138 100 W HN 0.355 nan 8.180 nan 0.000 0.515 101 A N 0.202 123.339 122.820 0.527 0.000 1.902 101 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 101 A C 1.845 179.461 177.584 0.053 0.000 1.181 101 A CA 1.512 53.770 52.037 0.367 0.000 0.623 101 A CB -0.996 18.182 19.000 0.297 0.000 0.818 101 A HN 0.230 nan 8.150 nan 0.000 0.443 102 L N -0.469 120.681 121.223 -0.122 0.000 2.156 102 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 102 L C 2.434 179.165 176.870 -0.231 0.000 1.095 102 L CA 1.832 56.423 54.840 -0.415 0.000 0.770 102 L CB -1.076 40.270 42.059 -1.189 0.000 0.914 102 L HN 0.564 nan 8.230 nan 0.000 0.439 103 R N -0.028 120.440 120.500 -0.052 0.000 2.075 103 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 103 R C 2.012 178.300 176.300 -0.020 0.000 1.126 103 R CA 1.342 57.485 56.100 0.072 0.000 0.963 103 R CB -0.026 30.269 30.300 -0.009 0.000 0.858 103 R HN 0.388 nan 8.270 nan 0.000 0.435 104 E N -0.084 120.056 120.200 -0.099 0.000 2.118 104 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 104 E C 1.975 178.590 176.600 0.026 0.000 0.992 104 E CA 1.574 57.940 56.400 -0.057 0.000 0.804 104 E CB 0.049 29.738 29.700 -0.018 0.000 0.741 104 E HN 0.195 nan 8.360 nan 0.000 0.458 105 V N 1.604 121.526 119.914 0.013 0.000 2.343 105 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 105 V C 2.070 178.216 176.094 0.087 0.000 1.051 105 V CA 1.879 64.191 62.300 0.021 0.000 1.036 105 V CB -0.481 31.250 31.823 -0.153 0.000 0.654 105 V HN 0.249 nan 8.190 nan 0.000 0.451 106 E N -0.113 120.128 120.200 0.069 0.000 2.077 106 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 106 E C 2.200 178.759 176.600 -0.068 0.000 0.989 106 E CA 1.523 57.965 56.400 0.072 0.000 0.800 106 E CB -0.220 29.596 29.700 0.193 0.000 0.746 106 E HN 0.568 nan 8.360 nan 0.000 0.452 107 I N 0.812 121.312 120.570 -0.117 0.000 2.226 107 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 107 I C 2.536 178.625 176.117 -0.047 0.000 1.100 107 I CA 0.716 61.907 61.300 -0.180 0.000 1.374 107 I CB -0.350 37.575 38.000 -0.124 0.000 1.057 107 I HN 0.238 nan 8.210 nan 0.000 0.413 108 C N 0.655 119.985 119.300 0.050 0.000 2.398 108 C HA -0.189 4.271 4.460 -0.000 0.000 0.276 108 C C 2.916 177.948 174.990 0.070 0.000 1.222 108 C CA 1.030 60.107 59.018 0.098 0.000 1.746 108 C CB -1.325 26.578 27.740 0.271 0.000 2.039 108 C HN 0.436 nan 8.230 nan 0.000 0.470 109 R N 0.631 121.206 120.500 0.126 0.000 2.092 109 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 109 R C 2.308 178.634 176.300 0.043 0.000 1.119 109 R CA 1.144 57.304 56.100 0.100 0.000 0.970 109 R CB -0.280 30.108 30.300 0.148 0.000 0.864 109 R HN 0.556 nan 8.270 nan 0.000 0.440 110 K N 0.876 121.280 120.400 0.006 0.000 2.097 110 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 110 K C 1.647 178.283 176.600 0.060 0.000 1.050 110 K CA 1.026 57.322 56.287 0.015 0.000 0.938 110 K CB 0.109 32.571 32.500 -0.063 0.000 0.718 110 K HN 0.146 nan 8.250 nan 0.000 0.442 111 L N -0.102 121.143 121.223 0.036 0.000 2.554 111 L HA 0.104 4.444 4.340 -0.000 0.000 0.226 111 L C 0.923 177.816 176.870 0.039 0.000 1.137 111 L CA 0.473 55.340 54.840 0.045 0.000 0.863 111 L CB 0.131 42.180 42.059 -0.016 0.000 0.985 111 L HN 0.505 nan 8.230 nan 0.000 0.451 112 G N 1.614 110.425 108.800 0.019 0.000 2.198 112 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 112 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 112 G C 0.288 175.162 174.900 -0.043 0.000 1.025 112 G CA 0.738 45.834 45.100 -0.006 0.000 0.769 112 G HN 0.506 nan 8.290 nan 0.000 0.507 113 I N -2.235 118.300 120.570 -0.058 0.000 2.924 113 I HA 0.887 5.057 4.170 -0.000 0.000 0.316 113 I C 0.988 177.029 176.117 -0.125 0.000 1.014 113 I CA -0.879 60.381 61.300 -0.067 0.000 1.106 113 I CB 1.287 39.265 38.000 -0.037 0.000 1.311 113 I HN 0.165 nan 8.210 nan 0.000 0.502 114 G N 1.158 109.929 108.800 -0.050 0.000 2.664 114 G HA2 0.128 4.088 3.960 -0.000 0.000 0.242 114 G HA3 0.128 4.088 3.960 -0.000 0.000 0.242 114 G C -0.524 174.413 174.900 0.061 0.000 1.225 114 G CA -0.276 44.826 45.100 0.003 0.000 0.849 114 G HN 0.680 nan 8.290 nan 0.000 0.581 115 Y N -0.065 120.272 120.300 0.061 0.000 2.495 115 Y HA 0.144 4.694 4.550 -0.000 0.000 0.293 115 Y C 2.095 178.034 175.900 0.065 0.000 1.186 115 Y CA -0.377 57.746 58.100 0.037 0.000 1.266 115 Y CB -0.493 37.958 38.460 -0.015 0.000 1.101 115 Y HN 0.638 nan 8.280 nan 0.000 0.517 116 H N -0.961 118.217 119.070 0.180 0.000 2.421 116 H HA -0.137 4.419 4.556 -0.000 0.000 0.298 116 H C 2.057 177.538 175.328 0.254 0.000 1.087 116 H CA 1.868 58.020 56.048 0.173 0.000 1.330 116 H CB -0.191 29.615 29.762 0.074 0.000 1.388 116 H HN 0.338 nan 8.280 nan 0.000 0.526 117 I N 0.690 121.458 120.570 0.331 0.000 2.133 117 I HA -0.144 4.026 4.170 -0.000 0.000 0.238 117 I C -0.425 175.876 176.117 0.307 0.000 1.074 117 I CA 0.846 62.304 61.300 0.264 0.000 1.342 117 I CB -1.048 37.061 38.000 0.181 0.000 1.053 117 I HN 0.241 nan 8.210 nan 0.000 0.404 118 P HA -0.217 nan 4.420 nan 0.000 0.218 118 P C 1.799 179.295 177.300 0.326 0.000 1.149 118 P CA 1.539 64.838 63.100 0.331 0.000 0.817 118 P CB -0.239 31.593 31.700 0.219 0.000 0.785 119 F N 1.717 121.777 119.950 0.184 0.000 2.095 119 F HA -0.194 4.333 4.527 0.000 0.000 0.298 119 F C 2.360 178.337 175.800 0.295 0.000 1.104 119 F CA 1.982 60.095 58.000 0.189 0.000 1.232 119 F CB -0.848 38.230 39.000 0.129 0.000 0.987 119 F HN -0.075 nan 8.300 nan 0.000 0.475 120 A N -0.242 122.784 122.820 0.344 0.000 1.898 120 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 120 A C 2.098 179.845 177.584 0.272 0.000 1.181 120 A CA 1.452 53.612 52.037 0.205 0.000 0.620 120 A CB -1.520 17.591 19.000 0.185 0.000 0.819 120 A HN 0.521 nan 8.150 nan 0.000 0.442 121 F N 1.343 121.371 119.950 0.131 0.000 2.216 121 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 121 F C 2.382 178.236 175.800 0.089 0.000 1.085 121 F CA 0.663 58.727 58.000 0.106 0.000 1.326 121 F CB -0.704 38.374 39.000 0.131 0.000 1.027 121 F HN 0.238 nan 8.300 nan 0.000 0.497 122 A N -0.250 122.542 122.820 -0.047 0.000 2.019 122 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 122 A C 2.073 179.537 177.584 -0.199 0.000 1.164 122 A CA 1.440 53.336 52.037 -0.235 0.000 0.644 122 A CB -1.477 17.397 19.000 -0.209 0.000 0.805 122 A HN 0.379 nan 8.150 nan 0.000 0.449 123 F N 0.226 120.046 119.950 -0.216 0.000 2.095 123 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 123 F C 2.778 178.535 175.800 -0.071 0.000 1.104 123 F CA 1.064 58.991 58.000 -0.121 0.000 1.232 123 F CB -0.736 38.215 39.000 -0.082 0.000 0.987 123 F HN 0.264 nan 8.300 nan 0.000 0.475 124 A N 0.169 123.053 122.820 0.105 0.000 1.902 124 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 124 A C 2.273 179.809 177.584 -0.079 0.000 1.181 124 A CA 1.591 53.654 52.037 0.042 0.000 0.623 124 A CB -1.088 17.965 19.000 0.089 0.000 0.818 124 A HN 0.389 nan 8.150 nan 0.000 0.443 125 I N -0.752 119.650 120.570 -0.280 0.000 2.226 125 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 125 I C 2.144 178.264 176.117 0.005 0.000 1.100 125 I CA 0.751 61.923 61.300 -0.213 0.000 1.374 125 I CB -0.275 37.509 38.000 -0.360 0.000 1.057 125 I HN 0.209 nan 8.210 nan 0.000 0.413 126 L N 0.710 121.911 121.223 -0.036 0.000 2.131 126 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 126 L C 2.670 179.598 176.870 0.097 0.000 1.092 126 L CA 1.953 56.819 54.840 0.043 0.000 0.759 126 L CB -1.398 40.617 42.059 -0.074 0.000 0.903 126 L HN 0.193 nan 8.230 nan 0.000 0.435 127 A N -1.561 121.314 122.820 0.091 0.000 1.898 127 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 127 A C 2.311 179.993 177.584 0.164 0.000 1.181 127 A CA 1.495 53.611 52.037 0.131 0.000 0.620 127 A CB -0.978 18.113 19.000 0.152 0.000 0.819 127 A HN 0.476 nan 8.150 nan 0.000 0.442 128 Y N 0.181 120.518 120.300 0.061 0.000 2.128 128 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 128 Y C 1.868 177.801 175.900 0.056 0.000 1.154 128 Y CA 1.792 59.964 58.100 0.120 0.000 1.149 128 Y CB -0.297 38.229 38.460 0.109 0.000 0.976 128 Y HN 0.183 nan 8.280 nan 0.000 0.505 129 L N 0.047 121.186 121.223 -0.139 0.000 2.141 129 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 129 L C 2.429 178.908 176.870 -0.650 0.000 1.094 129 L CA 2.109 56.624 54.840 -0.541 0.000 0.763 129 L CB -1.633 40.043 42.059 -0.638 0.000 0.908 129 L HN 0.286 nan 8.230 nan 0.000 0.437 130 T N -0.243 114.209 114.554 -0.170 0.000 2.684 130 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 130 T C 2.001 176.754 174.700 0.089 0.000 1.036 130 T CA 1.411 63.592 62.100 0.135 0.000 1.148 130 T CB -0.208 68.791 68.868 0.217 0.000 0.863 130 T HN 0.235 nan 8.240 nan 0.000 0.436 131 L N 1.036 122.306 121.223 0.078 0.000 2.109 131 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 131 L C 2.590 179.518 176.870 0.095 0.000 1.086 131 L CA 0.834 55.784 54.840 0.184 0.000 0.760 131 L CB -0.495 41.752 42.059 0.314 0.000 0.910 131 L HN 0.260 nan 8.230 nan 0.000 0.437 132 V N -4.421 115.415 119.914 -0.129 0.000 3.565 132 V HA 0.103 4.223 4.120 -0.000 0.000 0.260 132 V C 1.447 177.613 176.094 0.119 0.000 1.231 132 V CA 0.367 62.623 62.300 -0.074 0.000 1.100 132 V CB 0.692 32.258 31.823 -0.428 0.000 0.807 132 V HN 0.295 nan 8.190 nan 0.000 0.454 133 L N -1.885 119.304 121.223 -0.058 0.000 2.678 133 L HA 0.530 4.870 4.340 -0.000 0.000 0.187 133 L C 1.939 178.852 176.870 0.072 0.000 1.073 133 L CA 1.135 55.988 54.840 0.022 0.000 0.883 133 L CB -0.285 41.610 42.059 -0.273 0.000 1.501 133 L HN 0.074 nan 8.230 nan 0.000 0.488 134 F N 0.881 120.888 119.950 0.094 0.000 2.113 134 F HA 0.054 4.581 4.527 -0.000 0.000 0.297 134 F C 2.828 178.659 175.800 0.053 0.000 1.103 134 F CA 1.723 59.758 58.000 0.057 0.000 1.248 134 F CB -1.023 37.997 39.000 0.033 0.000 0.999 134 F HN 0.088 nan 8.300 nan 0.000 0.475 135 R N 0.465 121.118 120.500 0.255 0.000 2.062 135 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 135 R C -0.602 175.783 176.300 0.141 0.000 1.136 135 R CA 1.529 57.742 56.100 0.189 0.000 0.948 135 R CB -1.454 28.975 30.300 0.216 0.000 0.845 135 R HN 0.128 nan 8.270 nan 0.000 0.430 136 P HA -0.135 nan 4.420 nan 0.000 0.216 136 P C 1.290 178.547 177.300 -0.071 0.000 1.150 136 P CA 1.055 64.227 63.100 0.120 0.000 0.837 136 P CB 0.067 31.858 31.700 0.152 0.000 0.786 137 V N -1.158 118.696 119.914 -0.099 0.000 2.307 137 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 137 V C 2.348 178.406 176.094 -0.059 0.000 1.045 137 V CA 1.815 64.019 62.300 -0.161 0.000 1.024 137 V CB -1.022 30.766 31.823 -0.059 0.000 0.651 137 V HN 0.100 nan 8.190 nan 0.000 0.449 138 M N -1.281 118.327 119.600 0.013 0.000 2.296 138 M HA -0.146 4.334 4.480 -0.000 0.000 0.265 138 M C 2.050 178.346 176.300 -0.006 0.000 1.064 138 M CA 1.816 57.125 55.300 0.014 0.000 1.109 138 M CB -0.244 32.381 32.600 0.042 0.000 1.396 138 M HN 0.286 nan 8.290 nan 0.000 0.430 139 M N -1.303 118.292 119.600 -0.008 0.000 2.514 139 M HA 0.149 4.629 4.480 -0.000 0.000 0.258 139 M C 1.179 177.527 176.300 0.080 0.000 1.119 139 M CA 0.742 56.018 55.300 -0.040 0.000 1.111 139 M CB 0.404 32.861 32.600 -0.238 0.000 1.390 139 M HN 0.518 nan 8.290 nan 0.000 0.475 140 G N 1.032 109.851 108.800 0.032 0.000 2.141 140 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.231 140 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.231 140 G C -0.073 174.780 174.900 -0.077 0.000 0.984 140 G CA -0.015 45.067 45.100 -0.029 0.000 0.660 140 G HN 0.740 nan 8.290 nan 0.000 0.525 141 A N -1.673 121.109 122.820 -0.064 0.000 2.589 141 A HA 0.630 4.950 4.320 -0.000 0.000 0.296 141 A C 0.314 177.756 177.584 -0.237 0.000 1.062 141 A CA 0.118 52.015 52.037 -0.233 0.000 0.686 141 A CB 0.174 19.016 19.000 -0.265 0.000 1.282 141 A HN 0.598 nan 8.150 nan 0.000 0.404 142 W N 1.481 122.740 121.300 -0.067 0.000 2.374 142 W HA 0.028 4.688 4.660 -0.000 0.000 0.288 142 W C 2.119 178.430 176.519 -0.347 0.000 1.218 142 W CA 1.169 58.410 57.345 -0.174 0.000 1.245 142 W CB 0.165 29.507 29.460 -0.197 0.000 1.126 142 W HN 0.902 nan 8.180 nan 0.000 0.545 143 G N -0.603 108.104 108.800 -0.155 0.000 2.498 143 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 143 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 143 G C 0.841 175.638 174.900 -0.172 0.000 1.119 143 G CA 0.569 45.515 45.100 -0.256 0.000 0.766 143 G HN 0.279 nan 8.290 nan 0.000 0.552 144 Y N 0.985 121.320 120.300 0.059 0.000 2.583 144 Y HA 0.429 4.979 4.550 -0.000 0.000 0.293 144 Y C 1.995 178.106 175.900 0.351 0.000 1.157 144 Y CA -0.670 57.553 58.100 0.206 0.000 1.315 144 Y CB -0.386 38.173 38.460 0.165 0.000 1.021 144 Y HN 0.248 nan 8.280 nan 0.000 0.536 145 A N 0.538 123.472 122.820 0.190 0.000 2.313 145 A HA 0.435 4.755 4.320 -0.000 0.000 0.261 145 A C -0.146 177.220 177.584 -0.363 0.000 1.090 145 A CA -0.590 51.425 52.037 -0.036 0.000 0.807 145 A CB -0.303 18.578 19.000 -0.198 0.000 1.055 145 A HN 0.275 nan 8.150 nan 0.000 0.492 146 F N 0.137 119.585 119.950 -0.836 0.000 2.382 146 F HA 0.680 5.207 4.527 -0.000 0.000 0.331 146 F C -2.410 173.112 175.800 -0.462 0.000 1.121 146 F CA -2.995 54.311 58.000 -1.157 0.000 1.183 146 F CB 0.139 38.257 39.000 -1.471 0.000 1.207 146 F HN 0.271 nan 8.300 nan 0.000 0.555 147 P HA 0.135 nan 4.420 nan 0.000 0.279 147 P C -1.601 175.724 177.300 0.042 0.000 1.252 147 P CA -0.290 62.687 63.100 -0.206 0.000 0.811 147 P CB 0.644 32.275 31.700 -0.115 0.000 1.035 148 Y N 0.403 120.749 120.300 0.077 0.000 2.751 148 Y HA 0.600 5.150 4.550 0.000 0.000 0.333 148 Y C 1.239 177.110 175.900 -0.048 0.000 1.122 148 Y CA -0.514 57.605 58.100 0.030 0.000 1.367 148 Y CB -0.004 38.434 38.460 -0.037 0.000 1.242 148 Y HN 0.472 nan 8.280 nan 0.000 0.505 149 G N 1.167 110.052 108.800 0.141 0.000 2.732 149 G HA2 0.402 4.362 3.960 -0.000 0.000 0.296 149 G HA3 0.402 4.362 3.960 -0.000 0.000 0.296 149 G C 0.105 175.086 174.900 0.136 0.000 1.448 149 G CA -0.732 44.415 45.100 0.078 0.000 0.911 149 G HN 0.464 nan 8.290 nan 0.000 0.528 150 I N -0.364 120.248 120.570 0.071 0.000 2.142 150 I HA -0.099 4.071 4.170 -0.000 0.000 0.240 150 I C 2.041 178.150 176.117 -0.014 0.000 1.078 150 I CA 1.536 62.813 61.300 -0.039 0.000 1.343 150 I CB 0.057 37.940 38.000 -0.194 0.000 1.046 150 I HN 0.660 nan 8.210 nan 0.000 0.405 151 W N 0.092 121.513 121.300 0.201 0.000 2.576 151 W HA -0.080 4.580 4.660 0.000 0.000 0.275 151 W C 2.871 179.498 176.519 0.180 0.000 1.241 151 W CA 1.065 58.509 57.345 0.165 0.000 1.328 151 W CB -0.641 28.890 29.460 0.118 0.000 1.092 151 W HN 0.120 nan 8.180 nan 0.000 0.586 152 T N -1.845 112.950 114.554 0.402 0.000 2.833 152 T HA -0.325 4.025 4.350 -0.000 0.000 0.269 152 T C 1.729 176.652 174.700 0.373 0.000 1.054 152 T CA 1.730 64.035 62.100 0.342 0.000 1.135 152 T CB -0.867 68.139 68.868 0.230 0.000 0.869 152 T HN 0.370 nan 8.240 nan 0.000 0.466 153 H N 1.211 120.421 119.070 0.233 0.000 2.457 153 H HA 0.064 4.620 4.556 -0.000 0.000 0.294 153 H C 1.926 177.416 175.328 0.269 0.000 1.064 153 H CA 0.871 57.069 56.048 0.249 0.000 1.330 153 H CB -0.660 29.214 29.762 0.185 0.000 1.395 153 H HN 0.307 nan 8.280 nan 0.000 0.541 154 L N 1.690 122.859 121.223 -0.091 0.000 2.109 154 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 154 L C 2.121 179.081 176.870 0.151 0.000 1.086 154 L CA 1.475 56.288 54.840 -0.045 0.000 0.760 154 L CB -0.671 41.411 42.059 0.038 0.000 0.910 154 L HN 0.158 nan 8.230 nan 0.000 0.437 155 D N -1.595 118.949 120.400 0.241 0.000 2.104 155 D HA -0.277 4.363 4.640 -0.000 0.000 0.194 155 D C 1.921 178.365 176.300 0.239 0.000 0.994 155 D CA 1.152 55.290 54.000 0.231 0.000 0.830 155 D CB -0.370 40.584 40.800 0.257 0.000 0.959 155 D HN 0.449 nan 8.370 nan 0.000 0.452 156 W N 1.381 122.756 121.300 0.125 0.000 2.338 156 W HA -0.225 4.435 4.660 -0.000 0.000 0.304 156 W C 2.100 178.654 176.519 0.060 0.000 1.212 156 W CA 1.295 58.715 57.345 0.125 0.000 1.264 156 W CB -0.221 29.360 29.460 0.202 0.000 1.142 156 W HN -0.225 nan 8.180 nan 0.000 0.512 157 V N -0.178 119.877 119.914 0.236 0.000 2.295 157 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 157 V C 2.442 178.420 176.094 -0.194 0.000 1.049 157 V CA 2.164 64.439 62.300 -0.042 0.000 1.024 157 V CB -1.291 30.555 31.823 0.038 0.000 0.648 157 V HN 0.282 nan 8.190 nan 0.000 0.447 158 S N -0.063 115.611 115.700 -0.043 0.000 2.356 158 S HA -0.219 4.251 4.470 -0.000 0.000 0.223 158 S C 1.835 176.457 174.600 0.036 0.000 1.032 158 S CA 2.214 60.431 58.200 0.030 0.000 1.005 158 S CB -0.519 62.769 63.200 0.146 0.000 0.867 158 S HN 0.738 nan 8.310 nan 0.000 0.449 159 N N -0.337 118.353 118.700 -0.017 0.000 2.120 159 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 159 N C 1.716 177.130 175.510 -0.160 0.000 1.024 159 N CA 1.684 54.710 53.050 -0.039 0.000 0.852 159 N CB -0.243 38.222 38.487 -0.037 0.000 1.003 159 N HN 0.334 nan 8.380 nan 0.000 0.424 160 T N -0.108 114.208 114.554 -0.397 0.000 2.708 160 T HA -0.096 4.253 4.350 -0.000 0.000 0.266 160 T C 1.998 176.525 174.700 -0.289 0.000 1.037 160 T CA 1.362 63.177 62.100 -0.474 0.000 1.146 160 T CB -0.743 67.496 68.868 -1.048 0.000 0.865 160 T HN 0.413 nan 8.240 nan 0.000 0.435 161 G N -0.043 108.490 108.800 -0.446 0.000 2.446 161 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 161 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 161 G C 1.196 176.056 174.900 -0.066 0.000 1.168 161 G CA 0.557 45.372 45.100 -0.475 0.000 0.771 161 G HN 0.483 nan 8.290 nan 0.000 0.551 162 Y N 1.416 121.706 120.300 -0.017 0.000 2.509 162 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 162 Y C 3.124 179.001 175.900 -0.038 0.000 1.133 162 Y CA 1.037 59.148 58.100 0.019 0.000 1.283 162 Y CB -0.523 37.929 38.460 -0.013 0.000 1.001 162 Y HN 0.110 nan 8.280 nan 0.000 0.555 163 T N -0.876 113.646 114.554 -0.053 0.000 2.822 163 T HA -0.242 4.108 4.350 -0.000 0.000 0.270 163 T C 0.435 174.798 174.700 -0.561 0.000 1.064 163 T CA 1.653 63.519 62.100 -0.390 0.000 1.131 163 T CB -0.429 68.028 68.868 -0.685 0.000 0.858 163 T HN 0.410 nan 8.240 nan 0.000 0.483 164 Y N 0.259 120.707 120.300 0.248 0.000 2.696 164 Y HA 0.493 5.043 4.550 0.000 0.000 0.260 164 Y C 1.445 177.550 175.900 0.342 0.000 1.165 164 Y CA -0.396 57.889 58.100 0.308 0.000 1.189 164 Y CB 0.068 38.808 38.460 0.466 0.000 1.180 164 Y HN 0.301 nan 8.280 nan 0.000 0.538 165 G N 1.236 110.243 108.800 0.345 0.000 2.512 165 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.240 165 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.240 165 G C -0.531 174.581 174.900 0.353 0.000 1.246 165 G CA -0.471 44.834 45.100 0.341 0.000 0.919 165 G HN 0.349 nan 8.290 nan 0.000 0.577 166 N N 0.970 119.872 118.700 0.336 0.000 2.406 166 N HA 0.279 5.019 4.740 -0.000 0.000 0.265 166 N C 1.035 176.684 175.510 0.232 0.000 1.203 166 N CA 0.044 53.220 53.050 0.209 0.000 0.945 166 N CB -0.125 38.540 38.487 0.298 0.000 1.165 166 N HN 0.493 nan 8.380 nan 0.000 0.485 167 F N 3.061 122.915 119.950 -0.160 0.000 2.494 167 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 167 F C 1.659 177.270 175.800 -0.314 0.000 1.106 167 F CA 0.934 58.815 58.000 -0.197 0.000 1.452 167 F CB 0.042 38.819 39.000 -0.372 0.000 1.085 167 F HN 0.753 nan 8.300 nan 0.000 0.569 168 H N -2.347 116.653 119.070 -0.117 0.000 2.460 168 H HA -0.245 4.311 4.556 -0.000 0.000 0.297 168 H C 1.309 176.442 175.328 -0.325 0.000 1.103 168 H CA 1.526 57.455 56.048 -0.199 0.000 1.292 168 H CB -0.162 29.442 29.762 -0.263 0.000 1.376 168 H HN 0.352 nan 8.280 nan 0.000 0.531 169 Y N 0.400 120.702 120.300 0.003 0.000 2.546 169 Y HA -0.049 4.501 4.550 -0.000 0.000 0.287 169 Y C 0.847 176.699 175.900 -0.081 0.000 1.158 169 Y CA -0.146 58.025 58.100 0.119 0.000 1.307 169 Y CB -0.069 38.578 38.460 0.312 0.000 1.036 169 Y HN 0.166 nan 8.280 nan 0.000 0.532 170 N N 2.702 120.935 118.700 -0.780 0.000 2.429 170 N HA -0.051 4.689 4.740 -0.000 0.000 0.271 170 N C -1.753 173.227 175.510 -0.883 0.000 1.272 170 N CA -0.886 51.099 53.050 -1.774 0.000 0.921 170 N CB 0.825 37.923 38.487 -2.315 0.000 1.128 170 N HN -0.012 nan 8.380 nan 0.000 0.481 171 P HA -0.112 nan 4.420 nan 0.000 0.219 171 P C 0.694 177.775 177.300 -0.365 0.000 1.150 171 P CA 0.860 63.690 63.100 -0.451 0.000 0.814 171 P CB 0.108 31.321 31.700 -0.812 0.000 0.787 172 A N -0.249 122.308 122.820 -0.438 0.000 1.969 172 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 172 A C 2.397 179.944 177.584 -0.063 0.000 1.169 172 A CA 1.241 53.192 52.037 -0.143 0.000 0.635 172 A CB -1.856 17.108 19.000 -0.059 0.000 0.810 172 A HN 0.224 nan 8.150 nan 0.000 0.445 173 H N -0.661 118.240 119.070 -0.282 0.000 2.395 173 H HA 0.025 4.581 4.556 -0.000 0.000 0.299 173 H C 1.932 177.170 175.328 -0.150 0.000 1.070 173 H CA 1.741 57.689 56.048 -0.167 0.000 1.356 173 H CB -0.097 29.493 29.762 -0.286 0.000 1.401 173 H HN 0.469 nan 8.280 nan 0.000 0.524 174 M N -0.021 119.512 119.600 -0.111 0.000 2.117 174 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 174 M C 2.490 178.651 176.300 -0.231 0.000 1.065 174 M CA 1.341 56.540 55.300 -0.168 0.000 1.114 174 M CB -0.047 32.480 32.600 -0.120 0.000 1.361 174 M HN 0.214 nan 8.290 nan 0.000 0.408 175 I N -0.180 120.243 120.570 -0.245 0.000 2.202 175 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 175 I C 2.719 178.714 176.117 -0.203 0.000 1.091 175 I CA 1.106 62.187 61.300 -0.366 0.000 1.368 175 I CB -0.640 36.991 38.000 -0.615 0.000 1.058 175 I HN 0.245 nan 8.210 nan 0.000 0.410 176 A N 1.423 124.228 122.820 -0.025 0.000 1.873 176 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 176 A C 2.316 179.955 177.584 0.091 0.000 1.193 176 A CA 1.861 53.993 52.037 0.159 0.000 0.629 176 A CB -1.036 18.084 19.000 0.200 0.000 0.826 176 A HN 0.397 nan 8.150 nan 0.000 0.447 177 I N -0.225 120.263 120.570 -0.137 0.000 2.208 177 I HA -0.261 3.908 4.170 -0.000 0.000 0.245 177 I C 2.684 178.538 176.117 -0.438 0.000 1.097 177 I CA 1.605 62.694 61.300 -0.352 0.000 1.363 177 I CB -0.376 37.269 38.000 -0.591 0.000 1.051 177 I HN 0.268 nan 8.210 nan 0.000 0.413 178 S N 0.526 116.024 115.700 -0.337 0.000 2.368 178 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 178 S C 1.811 176.286 174.600 -0.208 0.000 1.030 178 S CA 1.397 59.418 58.200 -0.298 0.000 0.999 178 S CB -0.333 62.636 63.200 -0.386 0.000 0.844 178 S HN 0.255 nan 8.310 nan 0.000 0.459 179 F N 0.833 120.702 119.950 -0.136 0.000 2.113 179 F HA 0.042 4.569 4.527 0.000 0.000 0.297 179 F C 1.889 177.616 175.800 -0.123 0.000 1.103 179 F CA 0.510 58.431 58.000 -0.132 0.000 1.248 179 F CB -0.901 37.994 39.000 -0.174 0.000 0.999 179 F HN 0.118 nan 8.300 nan 0.000 0.475 180 F N -0.634 119.389 119.950 0.123 0.000 2.091 180 F HA -0.278 4.249 4.527 0.000 0.000 0.299 180 F C 2.341 178.261 175.800 0.200 0.000 1.103 180 F CA 1.453 59.504 58.000 0.085 0.000 1.228 180 F CB -1.145 37.837 39.000 -0.030 0.000 0.984 180 F HN -0.109 nan 8.300 nan 0.000 0.477 181 F N -0.032 120.042 119.950 0.207 0.000 2.146 181 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 181 F C 2.623 178.471 175.800 0.080 0.000 1.096 181 F CA 1.485 59.550 58.000 0.108 0.000 1.275 181 F CB -1.832 37.192 39.000 0.039 0.000 1.008 181 F HN -0.110 nan 8.300 nan 0.000 0.480 182 T N -0.098 114.609 114.554 0.255 0.000 2.821 182 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 182 T C 2.036 176.828 174.700 0.153 0.000 1.046 182 T CA 1.273 63.466 62.100 0.155 0.000 1.139 182 T CB -0.428 68.490 68.868 0.083 0.000 0.871 182 T HN 0.290 nan 8.240 nan 0.000 0.454 183 N N 1.341 120.144 118.700 0.172 0.000 2.084 183 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 183 N C 2.133 177.726 175.510 0.138 0.000 1.030 183 N CA 1.535 54.665 53.050 0.134 0.000 0.849 183 N CB -0.204 38.346 38.487 0.105 0.000 1.012 183 N HN 0.384 nan 8.380 nan 0.000 0.423 184 A N 1.458 124.388 122.820 0.183 0.000 1.933 184 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 184 A C 2.208 179.862 177.584 0.116 0.000 1.175 184 A CA 1.026 53.156 52.037 0.155 0.000 0.628 184 A CB -0.757 18.350 19.000 0.178 0.000 0.814 184 A HN 0.403 nan 8.150 nan 0.000 0.444 185 L N 0.034 121.328 121.223 0.118 0.000 1.989 185 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 185 L C 2.579 179.512 176.870 0.105 0.000 1.071 185 L CA 2.555 57.456 54.840 0.101 0.000 0.749 185 L CB -1.098 41.021 42.059 0.100 0.000 0.890 185 L HN 0.318 nan 8.230 nan 0.000 0.431 186 A N -0.767 122.109 122.820 0.095 0.000 1.933 186 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 186 A C 2.259 179.884 177.584 0.069 0.000 1.175 186 A CA 1.807 53.883 52.037 0.066 0.000 0.628 186 A CB -0.998 18.023 19.000 0.035 0.000 0.814 186 A HN 0.524 nan 8.150 nan 0.000 0.444 187 L N -0.172 121.099 121.223 0.080 0.000 2.017 187 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 187 L C 2.743 179.671 176.870 0.096 0.000 1.073 187 L CA 2.196 57.091 54.840 0.093 0.000 0.745 187 L CB -0.859 41.255 42.059 0.092 0.000 0.894 187 L HN 0.354 nan 8.230 nan 0.000 0.432 188 A N -0.485 122.387 122.820 0.086 0.000 1.892 188 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 188 A C 2.269 179.902 177.584 0.082 0.000 1.188 188 A CA 2.275 54.357 52.037 0.075 0.000 0.631 188 A CB -1.031 18.012 19.000 0.072 0.000 0.822 188 A HN 0.511 nan 8.150 nan 0.000 0.447 189 L N -1.837 119.455 121.223 0.114 0.000 2.046 189 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 189 L C 2.676 179.600 176.870 0.089 0.000 1.077 189 L CA 1.781 56.711 54.840 0.151 0.000 0.747 189 L CB -0.723 41.461 42.059 0.208 0.000 0.896 189 L HN 0.637 nan 8.230 nan 0.000 0.432 190 H N 0.162 119.206 119.070 -0.043 0.000 2.293 190 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 190 H C 2.097 177.397 175.328 -0.047 0.000 1.082 190 H CA 1.685 57.678 56.048 -0.092 0.000 1.308 190 H CB -0.483 29.189 29.762 -0.149 0.000 1.375 190 H HN 0.187 nan 8.280 nan 0.000 0.495 191 G N 0.128 108.872 108.800 -0.094 0.000 2.491 191 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 191 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 191 G C 1.950 176.776 174.900 -0.124 0.000 1.180 191 G CA 1.533 46.559 45.100 -0.124 0.000 0.774 191 G HN 0.648 nan 8.290 nan 0.000 0.562 192 A N 0.135 122.918 122.820 -0.062 0.000 1.902 192 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 192 A C 2.389 179.905 177.584 -0.114 0.000 1.181 192 A CA 1.838 53.837 52.037 -0.062 0.000 0.623 192 A CB -0.477 18.518 19.000 -0.009 0.000 0.818 192 A HN 0.442 nan 8.150 nan 0.000 0.443 193 L N -0.098 121.063 121.223 -0.104 0.000 2.005 193 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 193 L C 2.458 179.235 176.870 -0.155 0.000 1.072 193 L CA 1.911 56.677 54.840 -0.123 0.000 0.744 193 L CB -0.724 41.320 42.059 -0.024 0.000 0.895 193 L HN 0.160 nan 8.230 nan 0.000 0.433 194 V N -0.185 119.605 119.914 -0.207 0.000 2.287 194 V HA -0.335 3.784 4.120 -0.000 0.000 0.248 194 V C 2.612 178.623 176.094 -0.138 0.000 1.053 194 V CA 2.190 64.378 62.300 -0.187 0.000 1.027 194 V CB -0.609 31.042 31.823 -0.287 0.000 0.646 194 V HN 0.441 nan 8.190 nan 0.000 0.447 195 L N 0.719 121.860 121.223 -0.137 0.000 2.093 195 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 195 L C 2.716 179.522 176.870 -0.108 0.000 1.085 195 L CA 1.767 56.545 54.840 -0.104 0.000 0.755 195 L CB -0.727 41.281 42.059 -0.086 0.000 0.904 195 L HN 0.570 nan 8.230 nan 0.000 0.435 196 S N -0.047 115.571 115.700 -0.138 0.000 2.419 196 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 196 S C 2.066 176.578 174.600 -0.148 0.000 1.016 196 S CA 0.825 58.928 58.200 -0.161 0.000 0.974 196 S CB -0.263 62.783 63.200 -0.257 0.000 0.786 196 S HN 0.351 nan 8.310 nan 0.000 0.492 197 A N 1.629 124.369 122.820 -0.132 0.000 1.898 197 A HA 0.575 4.895 4.320 -0.000 0.000 0.214 197 A C 2.440 179.965 177.584 -0.100 0.000 1.183 197 A CA 1.150 53.120 52.037 -0.112 0.000 0.622 197 A CB -1.196 17.760 19.000 -0.072 0.000 0.824 197 A HN 0.835 nan 8.150 nan 0.000 0.444 198 A N -0.446 122.324 122.820 -0.084 0.000 2.067 198 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 198 A C 0.785 178.330 177.584 -0.065 0.000 1.156 198 A CA 0.598 52.595 52.037 -0.067 0.000 0.683 198 A CB -0.127 18.838 19.000 -0.057 0.000 0.808 198 A HN 0.491 nan 8.150 nan 0.000 0.455 199 N N 1.019 119.676 118.700 -0.072 0.000 2.841 199 N HA 0.247 4.987 4.740 -0.000 0.000 0.257 199 N C -3.017 172.451 175.510 -0.071 0.000 1.396 199 N CA -0.830 52.182 53.050 -0.063 0.000 0.823 199 N CB 1.472 39.926 38.487 -0.054 0.000 1.162 199 N HN 0.320 nan 8.380 nan 0.000 0.503 200 P HA 0.161 nan 4.420 nan 0.000 0.289 200 P C 0.073 177.338 177.300 -0.059 0.000 1.299 200 P CA -0.261 62.790 63.100 -0.082 0.000 0.766 200 P CB 1.297 32.937 31.700 -0.100 0.000 1.226 201 E N -0.258 119.911 120.200 -0.051 0.000 2.459 201 E HA -0.054 4.296 4.350 -0.000 0.000 0.264 201 E C 0.557 177.138 176.600 -0.031 0.000 1.055 201 E CA 0.188 56.567 56.400 -0.035 0.000 0.957 201 E CB 0.225 29.910 29.700 -0.025 0.000 0.952 201 E HN 0.252 nan 8.360 nan 0.000 0.448 202 K N 0.978 121.364 120.400 -0.024 0.000 2.491 202 K HA -0.088 4.231 4.320 -0.000 0.000 0.279 202 K C 0.752 177.341 176.600 -0.019 0.000 1.026 202 K CA 1.081 57.356 56.287 -0.020 0.000 1.070 202 K CB -0.039 32.452 32.500 -0.015 0.000 0.887 202 K HN 0.769 nan 8.250 nan 0.000 0.481 203 G N 3.308 112.096 108.800 -0.020 0.000 2.199 203 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 203 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 203 G C -0.159 174.729 174.900 -0.021 0.000 0.982 203 G CA 0.249 45.338 45.100 -0.017 0.000 0.632 203 G HN 0.604 nan 8.290 nan 0.000 0.529 204 K N 0.973 121.356 120.400 -0.028 0.000 2.098 204 K HA 0.455 4.775 4.320 -0.000 0.000 0.257 204 K C 0.309 176.883 176.600 -0.044 0.000 0.999 204 K CA -0.540 55.726 56.287 -0.036 0.000 0.924 204 K CB 1.051 33.525 32.500 -0.044 0.000 1.028 204 K HN 0.411 nan 8.250 nan 0.000 0.466 205 E N 1.586 121.758 120.200 -0.047 0.000 2.398 205 E HA 0.024 4.374 4.350 -0.000 0.000 0.263 205 E C -0.115 176.435 176.600 -0.082 0.000 1.046 205 E CA -0.100 56.269 56.400 -0.050 0.000 0.908 205 E CB 0.506 30.184 29.700 -0.037 0.000 0.963 205 E HN 0.270 nan 8.360 nan 0.000 0.431 206 M N 2.322 121.879 119.600 -0.071 0.000 2.240 206 M HA -0.078 4.402 4.480 -0.000 0.000 0.346 206 M C 0.520 176.739 176.300 -0.136 0.000 1.236 206 M CA 0.761 56.008 55.300 -0.088 0.000 0.986 206 M CB 0.101 32.667 32.600 -0.056 0.000 1.786 206 M HN 0.309 nan 8.290 nan 0.000 0.457 207 R N 0.946 121.322 120.500 -0.206 0.000 2.738 207 R HA 0.335 4.675 4.340 -0.000 0.000 0.275 207 R C 0.318 176.569 176.300 -0.082 0.000 1.121 207 R CA 0.096 55.980 56.100 -0.359 0.000 1.207 207 R CB 0.624 30.648 30.300 -0.459 0.000 1.141 207 R HN 0.782 nan 8.270 nan 0.000 0.571 208 T N -2.448 112.198 114.554 0.153 0.000 2.938 208 T HA 0.406 4.756 4.350 -0.000 0.000 0.285 208 T C -1.920 172.881 174.700 0.169 0.000 1.028 208 T CA -1.776 60.434 62.100 0.184 0.000 1.005 208 T CB 1.648 70.659 68.868 0.238 0.000 1.157 208 T HN 0.336 nan 8.240 nan 0.000 0.550 209 P HA -0.026 nan 4.420 nan 0.000 0.220 209 P C 0.529 177.874 177.300 0.074 0.000 1.148 209 P CA 1.056 64.203 63.100 0.077 0.000 0.803 209 P CB -0.143 31.586 31.700 0.049 0.000 0.782 210 D N -0.254 120.178 120.400 0.053 0.000 2.116 210 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 210 D C 1.850 178.133 176.300 -0.029 0.000 0.998 210 D CA 1.483 55.470 54.000 -0.021 0.000 0.836 210 D CB -1.356 39.386 40.800 -0.097 0.000 0.951 210 D HN 0.373 nan 8.370 nan 0.000 0.449 211 H N 0.413 119.509 119.070 0.043 0.000 2.387 211 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 211 H C 1.968 177.364 175.328 0.114 0.000 1.090 211 H CA 1.306 57.394 56.048 0.067 0.000 1.332 211 H CB 0.015 29.803 29.762 0.044 0.000 1.386 211 H HN 0.291 nan 8.280 nan 0.000 0.516 212 E N 0.316 120.642 120.200 0.209 0.000 2.047 212 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 212 E C 1.584 178.313 176.600 0.214 0.000 0.987 212 E CA 1.132 57.645 56.400 0.189 0.000 0.799 212 E CB 0.057 29.818 29.700 0.102 0.000 0.752 212 E HN 0.491 nan 8.360 nan 0.000 0.449 213 D N 0.310 120.781 120.400 0.118 0.000 2.116 213 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 213 D C 2.031 178.396 176.300 0.108 0.000 0.998 213 D CA 1.477 55.521 54.000 0.073 0.000 0.836 213 D CB -0.504 40.300 40.800 0.007 0.000 0.951 213 D HN 0.108 nan 8.370 nan 0.000 0.449 214 T N 0.556 115.173 114.554 0.104 0.000 2.746 214 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 214 T C 1.729 176.508 174.700 0.131 0.000 1.039 214 T CA 0.811 62.962 62.100 0.085 0.000 1.142 214 T CB -0.505 68.390 68.868 0.045 0.000 0.866 214 T HN 0.152 nan 8.240 nan 0.000 0.444 215 F N 0.778 120.782 119.950 0.090 0.000 2.126 215 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 215 F C 1.796 177.635 175.800 0.065 0.000 1.096 215 F CA 1.103 59.154 58.000 0.085 0.000 1.255 215 F CB -0.417 38.657 39.000 0.123 0.000 0.997 215 F HN 0.091 nan 8.300 nan 0.000 0.479 216 F N 0.758 120.710 119.950 0.003 0.000 2.234 216 F HA 0.027 4.554 4.527 0.000 0.000 0.296 216 F C 2.445 178.171 175.800 -0.123 0.000 1.089 216 F CA 1.172 59.115 58.000 -0.093 0.000 1.343 216 F CB -0.374 38.656 39.000 0.051 0.000 1.040 216 F HN -0.200 nan 8.300 nan 0.000 0.498 217 R N -0.011 120.518 120.500 0.048 0.000 2.081 217 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 217 R C 1.784 178.033 176.300 -0.086 0.000 1.131 217 R CA 1.609 57.708 56.100 -0.003 0.000 0.960 217 R CB -0.596 29.708 30.300 0.008 0.000 0.856 217 R HN 0.165 nan 8.270 nan 0.000 0.436 218 D N 0.763 121.083 120.400 -0.135 0.000 2.133 218 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 218 D C 1.798 177.935 176.300 -0.272 0.000 0.997 218 D CA 1.042 54.935 54.000 -0.178 0.000 0.840 218 D CB -0.141 40.554 40.800 -0.176 0.000 0.947 218 D HN 0.042 nan 8.370 nan 0.000 0.452 219 L N 0.113 121.056 121.223 -0.468 0.000 2.023 219 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 219 L C 1.905 178.561 176.870 -0.358 0.000 1.073 219 L CA 1.408 55.920 54.840 -0.548 0.000 0.745 219 L CB -0.026 41.449 42.059 -0.975 0.000 0.900 219 L HN 0.088 nan 8.230 nan 0.000 0.435 220 V N -4.638 115.094 119.914 -0.303 0.000 3.398 220 V HA 0.605 4.725 4.120 -0.000 0.000 0.298 220 V C 1.123 177.211 176.094 -0.010 0.000 1.496 220 V CA 0.248 62.465 62.300 -0.138 0.000 1.044 220 V CB -0.136 31.629 31.823 -0.097 0.000 0.880 220 V HN 0.530 nan 8.190 nan 0.000 0.443 221 G N -0.169 108.629 108.800 -0.003 0.000 2.157 221 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 221 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 221 G C -0.343 174.669 174.900 0.187 0.000 0.979 221 G CA 0.647 45.784 45.100 0.062 0.000 0.650 221 G HN 1.380 nan 8.290 nan 0.000 0.529 222 Y N -0.088 120.253 120.300 0.067 0.000 2.558 222 Y HA 0.631 5.181 4.550 -0.000 0.000 0.333 222 Y C -0.902 175.118 175.900 0.200 0.000 1.125 222 Y CA -0.564 57.599 58.100 0.105 0.000 1.039 222 Y CB 1.796 40.309 38.460 0.089 0.000 1.331 222 Y HN 0.581 nan 8.280 nan 0.000 0.456 223 S N 5.855 121.122 115.700 -0.722 0.000 2.614 223 S HA 0.392 4.862 4.470 -0.000 0.000 0.288 223 S C 0.251 174.257 174.600 -0.991 0.000 1.137 223 S CA -0.668 57.210 58.200 -0.536 0.000 0.992 223 S CB 0.968 64.050 63.200 -0.198 0.000 1.026 223 S HN 0.873 nan 8.310 nan 0.000 0.486 224 I N 4.277 124.506 120.570 -0.569 0.000 2.614 224 I HA 0.201 4.371 4.170 -0.000 0.000 0.258 224 I C 1.016 177.028 176.117 -0.176 0.000 1.189 224 I CA 1.548 62.697 61.300 -0.251 0.000 1.462 224 I CB -0.371 37.647 38.000 0.031 0.000 1.092 224 I HN 1.026 nan 8.210 nan 0.000 0.442 225 G N -0.336 108.352 108.800 -0.186 0.000 2.707 225 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.686 225 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.686 225 G C 0.462 175.327 174.900 -0.058 0.000 1.315 225 G CA -0.077 44.964 45.100 -0.098 0.000 0.832 225 G HN 0.286 nan 8.290 nan 0.000 0.573 226 T N -1.427 113.126 114.554 -0.003 0.000 2.904 226 T HA 0.061 4.411 4.350 -0.000 0.000 0.267 226 T C 2.452 177.222 174.700 0.116 0.000 1.059 226 T CA 2.067 64.207 62.100 0.067 0.000 1.137 226 T CB -0.063 68.864 68.868 0.097 0.000 0.879 226 T HN 1.224 nan 8.240 nan 0.000 0.467 227 L N 2.196 123.453 121.223 0.057 0.000 2.044 227 L HA 0.339 4.679 4.340 -0.000 0.000 0.205 227 L C 2.729 179.615 176.870 0.026 0.000 1.075 227 L CA 2.031 56.903 54.840 0.053 0.000 0.747 227 L CB -1.306 40.761 42.059 0.014 0.000 0.903 227 L HN 0.354 nan 8.230 nan 0.000 0.435 228 G N -0.225 108.570 108.800 -0.009 0.000 2.469 228 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.219 228 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.219 228 G C 1.618 176.472 174.900 -0.077 0.000 1.150 228 G CA 1.079 46.165 45.100 -0.023 0.000 0.763 228 G HN 0.425 nan 8.290 nan 0.000 0.561 229 I N 0.511 120.982 120.570 -0.165 0.000 2.361 229 I HA -0.099 4.071 4.170 -0.000 0.000 0.251 229 I C 2.372 178.224 176.117 -0.442 0.000 1.133 229 I CA 1.262 62.363 61.300 -0.331 0.000 1.413 229 I CB -0.358 37.372 38.000 -0.450 0.000 1.073 229 I HN 0.306 nan 8.210 nan 0.000 0.424 230 H N -0.652 118.279 119.070 -0.231 0.000 2.415 230 H HA 0.093 4.649 4.556 0.000 0.000 0.297 230 H C 2.347 177.598 175.328 -0.128 0.000 1.048 230 H CA 1.076 56.998 56.048 -0.211 0.000 1.365 230 H CB -0.079 29.575 29.762 -0.180 0.000 1.421 230 H HN 0.174 nan 8.280 nan 0.000 0.533 231 R N 0.039 120.535 120.500 -0.007 0.000 2.091 231 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 231 R C 1.983 178.264 176.300 -0.032 0.000 1.136 231 R CA 1.301 57.392 56.100 -0.014 0.000 0.959 231 R CB -0.352 29.945 30.300 -0.006 0.000 0.856 231 R HN 0.181 nan 8.270 nan 0.000 0.437 232 L N 0.108 121.299 121.223 -0.053 0.000 2.005 232 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 232 L C 2.187 179.026 176.870 -0.052 0.000 1.072 232 L CA 2.250 57.064 54.840 -0.043 0.000 0.744 232 L CB -1.117 40.913 42.059 -0.049 0.000 0.895 232 L HN 0.210 nan 8.230 nan 0.000 0.433 233 G N -0.479 108.266 108.800 -0.091 0.000 2.440 233 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 233 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 233 G C 1.585 176.453 174.900 -0.052 0.000 1.154 233 G CA 1.031 46.089 45.100 -0.070 0.000 0.767 233 G HN 0.401 nan 8.290 nan 0.000 0.552 234 L N 0.260 121.454 121.223 -0.048 0.000 2.017 234 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 234 L C 2.573 179.375 176.870 -0.113 0.000 1.073 234 L CA 1.781 56.590 54.840 -0.052 0.000 0.745 234 L CB -0.730 41.322 42.059 -0.013 0.000 0.894 234 L HN 0.224 nan 8.230 nan 0.000 0.432 235 L N -1.071 120.091 121.223 -0.101 0.000 2.046 235 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 235 L C 2.302 179.044 176.870 -0.214 0.000 1.077 235 L CA 1.763 56.517 54.840 -0.145 0.000 0.747 235 L CB -0.492 41.521 42.059 -0.078 0.000 0.896 235 L HN 0.287 nan 8.230 nan 0.000 0.432 236 L N -0.680 120.473 121.223 -0.116 0.000 2.046 236 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 236 L C 2.733 179.485 176.870 -0.197 0.000 1.077 236 L CA 1.504 56.301 54.840 -0.072 0.000 0.747 236 L CB -0.789 41.320 42.059 0.084 0.000 0.896 236 L HN 0.540 nan 8.230 nan 0.000 0.432 237 S N -0.210 115.390 115.700 -0.167 0.000 2.387 237 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 237 S C 1.944 176.387 174.600 -0.262 0.000 1.026 237 S CA 0.621 58.706 58.200 -0.192 0.000 0.972 237 S CB -0.587 62.567 63.200 -0.078 0.000 0.814 237 S HN 0.335 nan 8.310 nan 0.000 0.477 238 L N 1.284 122.319 121.223 -0.313 0.000 2.156 238 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 238 L C 2.841 179.537 176.870 -0.290 0.000 1.095 238 L CA 1.088 55.659 54.840 -0.448 0.000 0.770 238 L CB -0.748 40.794 42.059 -0.861 0.000 0.914 238 L HN 0.357 nan 8.230 nan 0.000 0.439 239 S N 0.147 115.601 115.700 -0.409 0.000 2.368 239 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 239 S C 2.253 176.707 174.600 -0.243 0.000 1.029 239 S CA 1.134 59.038 58.200 -0.492 0.000 0.988 239 S CB -0.201 62.165 63.200 -1.389 0.000 0.838 239 S HN 0.483 nan 8.310 nan 0.000 0.462 240 A N 1.040 123.628 122.820 -0.386 0.000 1.917 240 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 240 A C 2.304 179.774 177.584 -0.191 0.000 1.182 240 A CA 1.811 53.604 52.037 -0.408 0.000 0.633 240 A CB -0.869 17.354 19.000 -1.294 0.000 0.819 240 A HN 0.368 nan 8.150 nan 0.000 0.448 241 V N -1.603 118.250 119.914 -0.102 0.000 2.488 241 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 241 V C 2.195 178.405 176.094 0.193 0.000 1.046 241 V CA 1.616 63.995 62.300 0.132 0.000 1.053 241 V CB -0.846 31.084 31.823 0.179 0.000 0.679 241 V HN 0.634 nan 8.190 nan 0.000 0.458 242 F N 0.751 120.744 119.950 0.071 0.000 2.095 242 F HA -0.208 4.319 4.527 0.000 0.000 0.298 242 F C 1.982 177.694 175.800 -0.147 0.000 1.104 242 F CA 1.873 59.853 58.000 -0.033 0.000 1.232 242 F CB -0.371 38.557 39.000 -0.120 0.000 0.987 242 F HN 0.157 nan 8.300 nan 0.000 0.475 243 F N 0.295 120.316 119.950 0.118 0.000 2.293 243 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 243 F C 2.579 178.385 175.800 0.010 0.000 1.086 243 F CA 1.291 59.317 58.000 0.043 0.000 1.375 243 F CB -1.046 38.066 39.000 0.187 0.000 1.045 243 F HN -0.083 nan 8.300 nan 0.000 0.516 244 S N 0.212 116.047 115.700 0.225 0.000 2.348 244 S HA -0.211 4.259 4.470 -0.000 0.000 0.221 244 S C 2.453 177.133 174.600 0.133 0.000 1.033 244 S CA 1.173 59.508 58.200 0.224 0.000 1.010 244 S CB -0.871 62.514 63.200 0.309 0.000 0.891 244 S HN 0.369 nan 8.310 nan 0.000 0.442 245 A N 1.751 124.594 122.820 0.038 0.000 1.883 245 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 245 A C 2.126 179.659 177.584 -0.085 0.000 1.186 245 A CA 1.291 53.321 52.037 -0.012 0.000 0.624 245 A CB -0.917 18.036 19.000 -0.079 0.000 0.822 245 A HN 0.444 nan 8.150 nan 0.000 0.444 246 L N 0.345 121.404 121.223 -0.274 0.000 2.012 246 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 246 L C 2.907 179.751 176.870 -0.044 0.000 1.073 246 L CA 2.507 57.194 54.840 -0.256 0.000 0.748 246 L CB -0.664 41.149 42.059 -0.410 0.000 0.891 246 L HN 0.775 nan 8.230 nan 0.000 0.431 247 C N -0.503 118.813 119.300 0.027 0.000 2.419 247 C HA -0.149 4.311 4.460 -0.000 0.000 0.281 247 C C 2.574 177.658 174.990 0.157 0.000 1.336 247 C CA 0.235 59.281 59.018 0.046 0.000 1.770 247 C CB -0.552 27.244 27.740 0.093 0.000 1.929 247 C HN 0.542 nan 8.230 nan 0.000 0.509 248 M N -0.083 119.633 119.600 0.193 0.000 2.552 248 M HA 0.211 4.691 4.480 -0.000 0.000 0.264 248 M C 2.011 178.428 176.300 0.194 0.000 1.159 248 M CA 0.754 56.205 55.300 0.251 0.000 1.176 248 M CB -1.177 31.585 32.600 0.270 0.000 1.327 248 M HN 0.388 nan 8.290 nan 0.000 0.481 249 I N 1.827 122.477 120.570 0.134 0.000 2.454 249 I HA -0.206 3.964 4.170 -0.000 0.000 0.254 249 I C 2.056 178.238 176.117 0.108 0.000 1.156 249 I CA 1.134 62.501 61.300 0.112 0.000 1.433 249 I CB -0.306 37.728 38.000 0.057 0.000 1.082 249 I HN 0.312 nan 8.210 nan 0.000 0.432 250 I N -3.459 117.186 120.570 0.124 0.000 3.419 250 I HA 0.098 4.268 4.170 -0.000 0.000 0.286 250 I C 0.278 176.529 176.117 0.224 0.000 1.268 250 I CA 0.176 61.573 61.300 0.162 0.000 1.414 250 I CB -0.731 37.368 38.000 0.164 0.000 1.074 250 I HN -0.086 nan 8.210 nan 0.000 0.457 251 T N 2.626 117.312 114.554 0.219 0.000 2.728 251 T HA 0.520 4.870 4.350 -0.000 0.000 0.296 251 T C 0.929 175.645 174.700 0.027 0.000 0.940 251 T CA 0.458 62.637 62.100 0.132 0.000 1.013 251 T CB 1.069 70.074 68.868 0.228 0.000 0.912 251 T HN 0.648 nan 8.240 nan 0.000 0.484 252 G N 2.860 111.674 108.800 0.023 0.000 2.175 252 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 252 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 252 G C 0.749 175.704 174.900 0.093 0.000 0.982 252 G CA 0.914 46.083 45.100 0.115 0.000 0.641 252 G HN 0.929 nan 8.290 nan 0.000 0.527 253 T N -1.990 112.648 114.554 0.141 0.000 3.429 253 T HA 0.415 4.765 4.350 -0.000 0.000 0.212 253 T C 2.430 177.252 174.700 0.203 0.000 0.980 253 T CA 1.073 63.252 62.100 0.131 0.000 1.201 253 T CB -0.418 68.501 68.868 0.085 0.000 1.289 253 T HN 0.934 nan 8.240 nan 0.000 0.346 254 I N -2.724 117.940 120.570 0.157 0.000 2.716 254 I HA 0.355 4.524 4.170 -0.000 0.000 0.259 254 I C 0.718 176.876 176.117 0.069 0.000 1.172 254 I CA -0.087 61.294 61.300 0.137 0.000 1.478 254 I CB 0.205 38.280 38.000 0.125 0.000 1.104 254 I HN 0.340 nan 8.210 nan 0.000 0.439 255 W N 2.759 123.943 121.300 -0.192 0.000 2.683 255 W HA 0.355 5.015 4.660 -0.000 0.000 0.329 255 W C -1.326 174.913 176.519 -0.467 0.000 1.037 255 W CA -0.902 56.115 57.345 -0.545 0.000 1.232 255 W CB 2.014 30.957 29.460 -0.863 0.000 1.390 255 W HN 0.184 nan 8.180 nan 0.000 0.465 256 F N 1.342 120.804 119.950 -0.813 0.000 2.915 256 F HA 0.357 4.883 4.527 -0.000 0.000 0.347 256 F C 0.267 175.866 175.800 -0.335 0.000 1.104 256 F CA -0.639 57.165 58.000 -0.328 0.000 1.126 256 F CB -0.357 38.556 39.000 -0.145 0.000 1.145 256 F HN -0.103 nan 8.300 nan 0.000 0.541 257 D N 0.727 120.505 120.400 -1.038 0.000 2.496 257 D HA 0.161 4.801 4.640 -0.000 0.000 0.283 257 D C -0.032 176.260 176.300 -0.013 0.000 1.214 257 D CA -0.195 53.492 54.000 -0.522 0.000 1.089 257 D CB 0.363 40.681 40.800 -0.802 0.000 1.141 257 D HN 0.028 nan 8.370 nan 0.000 0.580 258 Q N 0.043 119.943 119.800 0.166 0.000 2.293 258 Q HA 0.032 4.372 4.340 -0.000 0.000 0.263 258 Q C 0.727 177.084 176.000 0.595 0.000 1.002 258 Q CA -0.013 56.002 55.803 0.354 0.000 0.910 258 Q CB 0.746 29.631 28.738 0.244 0.000 1.185 258 Q HN 0.535 nan 8.270 nan 0.000 0.401 259 W N 2.156 123.805 121.300 0.581 0.000 2.350 259 W HA -0.211 4.449 4.660 -0.000 0.000 0.289 259 W C 2.024 178.755 176.519 0.353 0.000 1.215 259 W CA 0.814 58.362 57.345 0.338 0.000 1.236 259 W CB 0.044 29.543 29.460 0.065 0.000 1.130 259 W HN 0.530 nan 8.180 nan 0.000 0.541 260 V N 0.892 121.086 119.914 0.468 0.000 2.453 260 V HA -0.308 3.812 4.120 -0.000 0.000 0.252 260 V C 1.548 177.831 176.094 0.315 0.000 1.068 260 V CA 2.432 64.766 62.300 0.056 0.000 1.070 260 V CB -0.460 31.101 31.823 -0.436 0.000 0.664 260 V HN 0.088 nan 8.190 nan 0.000 0.461 261 D N -1.631 118.997 120.400 0.379 0.000 2.317 261 D HA -0.155 4.485 4.640 -0.000 0.000 0.211 261 D C 1.551 178.099 176.300 0.413 0.000 0.966 261 D CA 1.011 55.228 54.000 0.361 0.000 0.876 261 D CB -0.239 40.767 40.800 0.344 0.000 0.927 261 D HN 0.802 nan 8.370 nan 0.000 0.519 262 W N 0.480 121.863 121.300 0.138 0.000 2.350 262 W HA -0.201 4.459 4.660 -0.000 0.000 0.289 262 W C 1.251 177.736 176.519 -0.057 0.000 1.215 262 W CA 1.009 58.202 57.345 -0.254 0.000 1.236 262 W CB -0.469 28.496 29.460 -0.825 0.000 1.130 262 W HN -0.036 nan 8.180 nan 0.000 0.541 263 W N 0.520 121.922 121.300 0.170 0.000 2.699 263 W HA -0.036 4.624 4.660 -0.000 0.000 0.249 263 W C 2.321 178.689 176.519 -0.252 0.000 1.280 263 W CA 1.038 58.326 57.345 -0.096 0.000 1.345 263 W CB -0.816 28.689 29.460 0.075 0.000 1.128 263 W HN -0.010 nan 8.180 nan 0.000 0.642 264 Q N 0.253 120.088 119.800 0.059 0.000 2.234 264 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 264 Q C 2.166 178.148 176.000 -0.030 0.000 0.980 264 Q CA 1.721 57.543 55.803 0.031 0.000 0.869 264 Q CB -0.853 27.934 28.738 0.081 0.000 0.912 264 Q HN 0.667 nan 8.270 nan 0.000 0.436 265 W N -0.009 121.202 121.300 -0.148 0.000 2.331 265 W HA -0.229 4.431 4.660 -0.000 0.000 0.291 265 W C 1.440 177.923 176.519 -0.060 0.000 1.214 265 W CA 0.445 57.684 57.345 -0.177 0.000 1.228 265 W CB -1.062 28.182 29.460 -0.360 0.000 1.135 265 W HN 0.323 nan 8.180 nan 0.000 0.537 266 W N 2.342 123.025 121.300 -1.028 0.000 2.443 266 W HA -0.123 4.537 4.660 -0.000 0.000 0.296 266 W C 2.078 178.456 176.519 -0.234 0.000 1.202 266 W CA 1.930 58.725 57.345 -0.916 0.000 1.312 266 W CB -0.693 28.117 29.460 -1.084 0.000 1.120 266 W HN -0.230 nan 8.180 nan 0.000 0.536 267 V N 1.797 121.686 119.914 -0.041 0.000 2.515 267 V HA -0.230 3.890 4.120 -0.000 0.000 0.250 267 V C 1.926 178.018 176.094 -0.004 0.000 1.058 267 V CA 1.713 63.989 62.300 -0.039 0.000 1.064 267 V CB -0.805 31.017 31.823 -0.003 0.000 0.675 267 V HN -0.109 nan 8.190 nan 0.000 0.461 268 K N 0.158 120.539 120.400 -0.031 0.000 2.458 268 K HA 0.270 4.590 4.320 -0.000 0.000 0.194 268 K C 0.314 176.833 176.600 -0.135 0.000 1.024 268 K CA -0.045 56.221 56.287 -0.037 0.000 1.108 268 K CB -0.739 31.759 32.500 -0.003 0.000 0.846 268 K HN 0.385 nan 8.250 nan 0.000 0.518 269 L N 2.622 123.661 121.223 -0.307 0.000 2.499 269 L HA 0.004 4.344 4.340 -0.000 0.000 0.273 269 L C -0.963 175.449 176.870 -0.765 0.000 1.195 269 L CA -1.120 53.283 54.840 -0.728 0.000 0.882 269 L CB 0.362 41.514 42.059 -1.511 0.000 1.133 269 L HN -0.004 nan 8.230 nan 0.000 0.483 270 P HA -0.233 nan 4.420 nan 0.000 0.216 270 P C 1.274 178.502 177.300 -0.120 0.000 1.157 270 P CA 1.772 64.771 63.100 -0.169 0.000 0.880 270 P CB -0.231 31.488 31.700 0.032 0.000 0.791 271 W N -0.153 120.941 121.300 -0.344 0.000 2.321 271 W HA -0.122 4.538 4.660 -0.000 0.000 0.285 271 W C 1.419 177.835 176.519 -0.172 0.000 1.213 271 W CA 1.013 58.155 57.345 -0.338 0.000 1.205 271 W CB -2.537 26.605 29.460 -0.530 0.000 1.134 271 W HN 0.347 nan 8.180 nan 0.000 0.549 272 W N -2.315 118.924 121.300 -0.102 0.000 1.857 272 W HA 0.696 5.356 4.660 -0.000 0.000 0.244 272 W C 1.678 178.112 176.519 -0.141 0.000 0.859 272 W CA -0.834 56.445 57.345 -0.111 0.000 1.112 272 W CB -1.234 28.144 29.460 -0.137 0.000 0.967 272 W HN -0.141 nan 8.180 nan 0.000 0.524 273 A N 2.045 124.962 122.820 0.162 0.000 2.009 273 A HA -0.265 4.055 4.320 -0.000 0.000 0.222 273 A C 1.652 179.270 177.584 0.057 0.000 1.175 273 A CA 2.342 54.430 52.037 0.084 0.000 0.651 273 A CB -0.642 18.358 19.000 0.000 0.000 0.815 273 A HN 0.397 nan 8.150 nan 0.000 0.459 274 N N -0.989 117.747 118.700 0.060 0.000 2.177 274 N HA 0.234 4.974 4.740 -0.000 0.000 0.218 274 N C -0.295 175.242 175.510 0.045 0.000 1.182 274 N CA -0.063 53.011 53.050 0.041 0.000 0.882 274 N CB 0.460 38.965 38.487 0.031 0.000 1.052 274 N HN 0.454 nan 8.380 nan 0.000 0.519 275 I N 2.845 123.454 120.570 0.065 0.000 2.471 275 I HA 0.150 4.320 4.170 -0.000 0.000 0.286 275 I C -1.869 174.266 176.117 0.029 0.000 1.079 275 I CA -1.330 60.003 61.300 0.056 0.000 1.398 275 I CB 0.255 38.307 38.000 0.087 0.000 1.403 275 I HN -0.262 nan 8.210 nan 0.000 0.530 276 P HA 0.395 nan 4.420 nan 0.000 0.274 276 P C 0.151 177.452 177.300 0.002 0.000 1.246 276 P CA 0.142 63.248 63.100 0.009 0.000 0.795 276 P CB 0.689 32.395 31.700 0.010 0.000 1.006 277 G N -1.044 107.753 108.800 -0.005 0.000 2.710 277 G HA2 0.403 4.363 3.960 -0.000 0.000 0.668 277 G HA3 0.403 4.363 3.960 -0.000 0.000 0.668 277 G C 0.044 174.930 174.900 -0.024 0.000 1.320 277 G CA -0.026 45.067 45.100 -0.011 0.000 0.860 277 G HN 1.091 nan 8.290 nan 0.000 0.538 278 G N -1.516 107.267 108.800 -0.029 0.000 2.598 278 G HA2 0.073 4.033 3.960 -0.000 0.000 0.244 278 G HA3 0.073 4.033 3.960 -0.000 0.000 0.244 278 G C 0.897 175.776 174.900 -0.036 0.000 1.302 278 G CA 0.590 45.665 45.100 -0.042 0.000 0.903 278 G HN 1.642 nan 8.290 nan 0.000 0.575 279 I N 0.737 121.280 120.570 -0.044 0.000 2.585 279 I HA 0.068 4.238 4.170 -0.000 0.000 0.254 279 I C 1.678 177.777 176.117 -0.029 0.000 1.129 279 I CA 1.107 62.387 61.300 -0.034 0.000 1.455 279 I CB -0.883 37.095 38.000 -0.036 0.000 1.111 279 I HN 0.445 nan 8.210 nan 0.000 0.433 280 N N 1.467 120.143 118.700 -0.039 0.000 2.320 280 N HA 0.313 5.053 4.740 -0.000 0.000 0.237 280 N C 0.516 176.012 175.510 -0.024 0.000 1.129 280 N CA 0.208 53.240 53.050 -0.030 0.000 0.854 280 N CB 1.500 39.965 38.487 -0.036 0.000 1.083 280 N HN 0.335 nan 8.380 nan 0.000 0.504 281 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 45.093 45.100 -0.011 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925