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 2uww_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 0.000 177.518 177.584 -0.111 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 2 L N 1.061 122.205 121.223 -0.133 0.000 2.346 2 L HA 0.616 4.956 4.340 -0.000 0.000 0.274 2 L C 0.025 176.764 176.870 -0.218 0.000 1.007 2 L CA -0.412 54.317 54.840 -0.185 0.000 0.818 2 L CB 1.692 43.642 42.059 -0.182 0.000 1.284 2 L HN 0.334 nan 8.230 nan 0.000 0.424 3 L N 1.245 122.279 121.223 -0.315 0.000 2.482 3 L HA 0.052 4.392 4.340 -0.000 0.000 0.273 3 L C 1.620 178.231 176.870 -0.433 0.000 1.228 3 L CA 0.304 54.864 54.840 -0.468 0.000 0.827 3 L CB 0.685 42.226 42.059 -0.863 0.000 1.099 3 L HN 0.953 nan 8.230 nan 0.000 0.494 4 S N 1.369 116.851 115.700 -0.363 0.000 2.419 4 S HA -0.220 4.250 4.470 -0.000 0.000 0.235 4 S C 1.146 175.699 174.600 -0.080 0.000 1.019 4 S CA 1.396 59.501 58.200 -0.158 0.000 0.982 4 S CB -0.458 62.719 63.200 -0.039 0.000 0.789 4 S HN 0.653 nan 8.310 nan 0.000 0.490 5 F N 0.663 120.627 119.950 0.023 0.000 2.653 5 F HA 0.574 5.100 4.527 -0.000 0.000 0.304 5 F C 1.647 177.523 175.800 0.127 0.000 1.092 5 F CA -0.792 57.246 58.000 0.064 0.000 1.279 5 F CB -0.424 38.632 39.000 0.093 0.000 1.044 5 F HN 0.249 nan 8.300 nan 0.000 0.564 6 E N 1.399 121.575 120.200 -0.041 0.000 2.158 6 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 6 E C 2.348 178.999 176.600 0.085 0.000 0.982 6 E CA 0.430 56.865 56.400 0.059 0.000 0.823 6 E CB -0.072 29.507 29.700 -0.202 0.000 0.766 6 E HN 0.459 nan 8.360 nan 0.000 0.468 7 R N 1.254 121.740 120.500 -0.024 0.000 2.091 7 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 7 R C 2.365 178.626 176.300 -0.064 0.000 1.136 7 R CA 2.082 58.138 56.100 -0.075 0.000 0.959 7 R CB -0.215 30.039 30.300 -0.077 0.000 0.856 7 R HN 0.140 nan 8.270 nan 0.000 0.437 8 K N -1.004 119.337 120.400 -0.098 0.000 2.281 8 K HA -0.175 4.145 4.320 -0.000 0.000 0.203 8 K C 1.077 177.522 176.600 -0.259 0.000 1.046 8 K CA 1.563 57.723 56.287 -0.212 0.000 0.938 8 K CB -0.250 32.054 32.500 -0.326 0.000 0.737 8 K HN 0.309 nan 8.250 nan 0.000 0.458 9 Y N 1.156 121.465 120.300 0.015 0.000 2.523 9 Y HA 0.175 4.725 4.550 0.000 0.000 0.279 9 Y C 0.847 176.778 175.900 0.051 0.000 1.139 9 Y CA -0.139 57.984 58.100 0.038 0.000 1.296 9 Y CB 0.281 38.776 38.460 0.059 0.000 1.045 9 Y HN -0.136 nan 8.280 nan 0.000 0.538 10 R N 1.893 122.446 120.500 0.088 0.000 4.496 10 R HA 0.174 4.514 4.340 -0.000 0.000 0.211 10 R C -0.342 176.062 176.300 0.173 0.000 1.738 10 R CA -0.171 55.928 56.100 -0.001 0.000 1.528 10 R CB -0.483 29.523 30.300 -0.491 0.000 1.414 10 R HN 0.089 nan 8.270 nan 0.000 0.812 11 V N -1.438 118.621 119.914 0.242 0.000 3.109 11 V HA 0.591 4.711 4.120 -0.000 0.000 0.317 11 V C -2.176 174.076 176.094 0.263 0.000 1.074 11 V CA -2.577 59.842 62.300 0.199 0.000 1.033 11 V CB 1.225 33.122 31.823 0.124 0.000 1.111 11 V HN 0.179 nan 8.190 nan 0.000 0.458 12 P HA 0.598 nan 4.420 nan 0.000 0.274 12 P C 0.144 177.522 177.300 0.129 0.000 1.231 12 P CA 0.926 64.131 63.100 0.175 0.000 0.790 12 P CB 0.923 32.704 31.700 0.135 0.000 0.951 13 G N -0.501 108.366 108.800 0.111 0.000 2.459 13 G HA2 0.406 4.366 3.960 -0.000 0.000 0.685 13 G HA3 0.406 4.366 3.960 -0.000 0.000 0.685 13 G C 0.133 175.075 174.900 0.069 0.000 1.303 13 G CA 0.337 45.488 45.100 0.085 0.000 0.907 13 G HN 0.999 nan 8.290 nan 0.000 0.632 14 G N -1.721 107.122 108.800 0.070 0.000 2.213 14 G HA2 0.190 4.150 3.960 -0.000 0.000 0.226 14 G HA3 0.190 4.150 3.960 -0.000 0.000 0.226 14 G C 1.094 176.051 174.900 0.094 0.000 0.992 14 G CA 1.229 46.369 45.100 0.067 0.000 0.632 14 G HN 2.750 nan 8.290 nan 0.000 0.511 15 T N -0.504 114.119 114.554 0.114 0.000 2.900 15 T HA 0.578 4.928 4.350 -0.000 0.000 0.307 15 T C 1.322 176.112 174.700 0.150 0.000 1.065 15 T CA 0.044 62.241 62.100 0.162 0.000 1.105 15 T CB 1.526 70.491 68.868 0.163 0.000 0.979 15 T HN 0.126 nan 8.240 nan 0.000 0.544 16 L N 2.044 123.393 121.223 0.209 0.000 2.357 16 L HA 0.407 4.747 4.340 -0.000 0.000 0.211 16 L C 0.463 177.405 176.870 0.120 0.000 1.075 16 L CA 0.665 55.621 54.840 0.193 0.000 0.830 16 L CB -0.161 42.086 42.059 0.314 0.000 0.996 16 L HN 0.649 nan 8.230 nan 0.000 0.467 17 V N -1.521 118.434 119.914 0.067 0.000 2.808 17 V HA 0.666 4.786 4.120 -0.000 0.000 0.308 17 V C 0.654 176.692 176.094 -0.092 0.000 1.099 17 V CA -0.136 62.071 62.300 -0.155 0.000 0.920 17 V CB 1.519 32.981 31.823 -0.601 0.000 1.014 17 V HN 0.345 nan 8.190 nan 0.000 0.425 18 G N 2.704 111.454 108.800 -0.084 0.000 2.176 18 G HA2 0.083 4.043 3.960 -0.000 0.000 0.232 18 G HA3 0.083 4.043 3.960 -0.000 0.000 0.232 18 G C 1.125 176.027 174.900 0.003 0.000 0.986 18 G CA 0.588 45.692 45.100 0.006 0.000 0.643 18 G HN 2.292 nan 8.290 nan 0.000 0.522 19 G N 1.027 109.837 108.800 0.015 0.000 2.660 19 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.321 19 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.321 19 G C 1.058 175.979 174.900 0.036 0.000 1.246 19 G CA 1.644 46.758 45.100 0.022 0.000 1.000 19 G HN 2.009 nan 8.290 nan 0.000 0.550 20 N N 0.710 119.418 118.700 0.014 0.000 2.412 20 N HA 0.258 4.998 4.740 -0.000 0.000 0.184 20 N C 2.326 177.829 175.510 -0.012 0.000 1.101 20 N CA 0.642 53.710 53.050 0.030 0.000 0.881 20 N CB 0.126 38.635 38.487 0.038 0.000 0.969 20 N HN 0.538 nan 8.380 nan 0.000 0.459 21 L N -0.158 120.987 121.223 -0.130 0.000 2.043 21 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 21 L C 0.572 177.166 176.870 -0.459 0.000 1.075 21 L CA 1.773 56.378 54.840 -0.392 0.000 0.752 21 L CB -0.133 41.513 42.059 -0.689 0.000 0.891 21 L HN 0.265 nan 8.230 nan 0.000 0.432 22 F N -1.966 117.989 119.950 0.009 0.000 2.668 22 F HA 0.171 4.698 4.527 0.000 0.000 0.301 22 F C 0.351 175.773 175.800 -0.631 0.000 1.106 22 F CA -0.763 57.064 58.000 -0.288 0.000 1.289 22 F CB 0.067 38.859 39.000 -0.347 0.000 1.006 22 F HN -0.099 nan 8.300 nan 0.000 0.535 23 D N 2.467 122.827 120.400 -0.067 0.000 2.508 23 D HA 0.207 4.847 4.640 -0.000 0.000 0.224 23 D C -0.526 175.802 176.300 0.048 0.000 1.171 23 D CA 0.335 54.317 54.000 -0.031 0.000 1.006 23 D CB -0.430 40.441 40.800 0.118 0.000 1.073 23 D HN 0.194 nan 8.370 nan 0.000 0.513 24 F N -0.419 119.381 119.950 -0.250 0.000 2.858 24 F HA 0.606 5.133 4.527 -0.000 0.000 0.319 24 F C -1.495 174.139 175.800 -0.276 0.000 1.166 24 F CA -1.565 56.385 58.000 -0.083 0.000 0.899 24 F CB 0.910 39.959 39.000 0.081 0.000 1.332 24 F HN -0.118 nan 8.300 nan 0.000 0.461 25 W N 0.746 122.277 121.300 0.384 0.000 2.719 25 W HA 0.725 5.385 4.660 -0.000 0.000 0.352 25 W C -1.459 175.246 176.519 0.310 0.000 1.085 25 W CA -1.269 56.236 57.345 0.266 0.000 1.187 25 W CB 2.241 31.838 29.460 0.229 0.000 1.417 25 W HN 0.347 nan 8.180 nan 0.000 0.557 26 V N 2.428 122.627 119.914 0.476 0.000 2.325 26 V HA 0.484 4.604 4.120 -0.000 0.000 0.280 26 V C 0.744 177.058 176.094 0.367 0.000 1.016 26 V CA 0.357 62.873 62.300 0.361 0.000 0.818 26 V CB 0.459 32.443 31.823 0.270 0.000 1.019 26 V HN 0.970 nan 8.190 nan 0.000 0.434 27 G N 7.554 116.506 108.800 0.254 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 -0.730 174.244 174.900 0.123 0.000 1.195 27 G CA 0.502 45.698 45.100 0.160 0.000 0.989 27 G HN 0.580 nan 8.290 nan 0.000 0.551 28 P HA 0.160 nan 4.420 nan 0.000 0.224 28 P C 0.583 177.906 177.300 0.039 0.000 1.157 28 P CA 0.742 63.764 63.100 -0.130 0.000 0.799 28 P CB -0.005 31.462 31.700 -0.388 0.000 0.809 29 F N 0.254 120.363 119.950 0.265 0.000 2.467 29 F HA 0.183 4.710 4.527 -0.000 0.000 0.362 29 F C 1.226 177.184 175.800 0.263 0.000 1.090 29 F CA -0.793 57.345 58.000 0.231 0.000 1.202 29 F CB -0.335 38.739 39.000 0.123 0.000 1.113 29 F HN -0.112 nan 8.300 nan 0.000 0.541 30 Y N 3.378 123.782 120.300 0.173 0.000 2.397 30 Y HA 0.298 4.848 4.550 -0.000 0.000 0.335 30 Y C 0.373 176.113 175.900 -0.266 0.000 1.213 30 Y CA -0.443 57.441 58.100 -0.360 0.000 1.391 30 Y CB 0.693 38.916 38.460 -0.395 0.000 1.293 30 Y HN 0.450 nan 8.280 nan 0.000 0.557 31 V N 3.639 122.732 119.914 -1.369 0.000 3.064 31 V HA 0.462 4.582 4.120 -0.000 0.000 0.215 31 V C 0.965 176.372 176.094 -1.145 0.000 1.167 31 V CA 0.431 62.115 62.300 -1.027 0.000 1.286 31 V CB -1.116 30.111 31.823 -0.994 0.000 1.103 31 V HN 1.259 nan 8.190 nan 0.000 0.510 32 G N -0.551 107.503 108.800 -1.243 0.000 2.846 32 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.660 32 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.660 32 G C 0.019 174.688 174.900 -0.385 0.000 1.464 32 G CA 0.281 45.065 45.100 -0.527 0.000 0.891 32 G HN 0.552 nan 8.290 nan 0.000 0.552 33 F N 0.477 120.191 119.950 -0.394 0.000 2.120 33 F HA 0.042 4.569 4.527 0.000 0.000 0.300 33 F C 2.342 177.695 175.800 -0.745 0.000 1.095 33 F CA 2.642 60.173 58.000 -0.782 0.000 1.249 33 F CB -0.243 38.347 39.000 -0.685 0.000 0.995 33 F HN 0.337 nan 8.300 nan 0.000 0.480 34 F N 0.231 120.064 119.950 -0.195 0.000 2.456 34 F HA 0.137 4.664 4.527 -0.000 0.000 0.298 34 F C 2.574 178.255 175.800 -0.198 0.000 1.104 34 F CA 0.852 58.747 58.000 -0.175 0.000 1.435 34 F CB -1.337 37.688 39.000 0.042 0.000 1.078 34 F HN 0.026 nan 8.300 nan 0.000 0.546 35 G N 0.061 108.763 108.800 -0.163 0.000 2.402 35 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 35 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 35 G C 1.821 176.596 174.900 -0.208 0.000 1.162 35 G CA 1.110 46.097 45.100 -0.189 0.000 0.777 35 G HN 0.224 nan 8.290 nan 0.000 0.539 36 V N 1.639 121.286 119.914 -0.445 0.000 2.295 36 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 36 V C 3.332 179.224 176.094 -0.336 0.000 1.049 36 V CA 2.057 64.084 62.300 -0.455 0.000 1.024 36 V CB -0.945 30.380 31.823 -0.830 0.000 0.648 36 V HN 0.472 nan 8.190 nan 0.000 0.447 37 A N -0.158 122.351 122.820 -0.518 0.000 1.877 37 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 37 A C 2.411 180.037 177.584 0.070 0.000 1.186 37 A CA 2.595 54.440 52.037 -0.320 0.000 0.620 37 A CB -1.117 17.712 19.000 -0.286 0.000 0.822 37 A HN 0.499 nan 8.150 nan 0.000 0.443 38 T N -0.714 113.947 114.554 0.178 0.000 2.684 38 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 38 T C 1.617 176.436 174.700 0.197 0.000 1.036 38 T CA 1.705 63.980 62.100 0.291 0.000 1.148 38 T CB -0.446 68.646 68.868 0.374 0.000 0.863 38 T HN 0.478 nan 8.240 nan 0.000 0.436 39 F N 1.277 121.234 119.950 0.011 0.000 2.095 39 F HA -0.088 4.439 4.527 0.000 0.000 0.298 39 F C 1.906 177.684 175.800 -0.037 0.000 1.104 39 F CA 1.124 59.108 58.000 -0.026 0.000 1.232 39 F CB -0.550 38.411 39.000 -0.064 0.000 0.987 39 F HN 0.176 nan 8.300 nan 0.000 0.475 40 F N 0.055 119.909 119.950 -0.160 0.000 2.075 40 F HA -0.211 4.316 4.527 0.000 0.000 0.297 40 F C 1.923 177.515 175.800 -0.346 0.000 1.113 40 F CA 1.750 59.555 58.000 -0.325 0.000 1.218 40 F CB -1.047 37.701 39.000 -0.420 0.000 0.984 40 F HN -0.036 nan 8.300 nan 0.000 0.472 41 F N 0.865 120.625 119.950 -0.317 0.000 2.134 41 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 41 F C 2.644 178.181 175.800 -0.439 0.000 1.097 41 F CA 1.284 59.026 58.000 -0.430 0.000 1.264 41 F CB -1.580 37.303 39.000 -0.196 0.000 1.001 41 F HN 0.113 nan 8.300 nan 0.000 0.479 42 A N -0.178 122.544 122.820 -0.163 0.000 1.898 42 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 42 A C 2.437 179.817 177.584 -0.341 0.000 1.181 42 A CA 1.657 53.552 52.037 -0.235 0.000 0.620 42 A CB -1.300 17.595 19.000 -0.175 0.000 0.819 42 A HN 0.290 nan 8.150 nan 0.000 0.442 43 A N -0.255 122.259 122.820 -0.510 0.000 1.858 43 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 43 A C 2.227 179.575 177.584 -0.393 0.000 1.190 43 A CA 1.533 53.247 52.037 -0.538 0.000 0.617 43 A CB -0.710 17.810 19.000 -0.800 0.000 0.827 43 A HN 0.495 nan 8.150 nan 0.000 0.443 44 L N -0.674 120.262 121.223 -0.477 0.000 2.012 44 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 44 L C 2.672 179.386 176.870 -0.260 0.000 1.073 44 L CA 1.806 56.407 54.840 -0.397 0.000 0.748 44 L CB -0.969 40.735 42.059 -0.592 0.000 0.891 44 L HN 0.495 nan 8.230 nan 0.000 0.431 45 G N 0.150 108.788 108.800 -0.270 0.000 2.476 45 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 45 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 45 G C 1.512 176.311 174.900 -0.168 0.000 1.164 45 G CA 1.161 46.126 45.100 -0.225 0.000 0.768 45 G HN 0.413 nan 8.290 nan 0.000 0.560 46 I N 0.413 120.879 120.570 -0.173 0.000 2.252 46 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 46 I C 2.662 178.750 176.117 -0.048 0.000 1.102 46 I CA 0.651 61.884 61.300 -0.111 0.000 1.385 46 I CB -0.187 37.737 38.000 -0.127 0.000 1.064 46 I HN 0.146 nan 8.210 nan 0.000 0.414 47 I N 0.464 120.991 120.570 -0.072 0.000 2.163 47 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 47 I C 2.402 178.559 176.117 0.067 0.000 1.085 47 I CA 1.587 62.878 61.300 -0.016 0.000 1.347 47 I CB -0.288 37.669 38.000 -0.072 0.000 1.044 47 I HN 0.196 nan 8.210 nan 0.000 0.408 48 L N 0.048 121.299 121.223 0.047 0.000 2.141 48 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 48 L C 2.466 179.404 176.870 0.114 0.000 1.094 48 L CA 1.262 56.184 54.840 0.138 0.000 0.763 48 L CB -0.411 41.685 42.059 0.061 0.000 0.908 48 L HN 0.240 nan 8.230 nan 0.000 0.437 49 I N -0.059 120.539 120.570 0.047 0.000 2.179 49 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 49 I C 2.822 178.991 176.117 0.087 0.000 1.088 49 I CA 1.172 62.497 61.300 0.042 0.000 1.357 49 I CB -0.445 37.560 38.000 0.009 0.000 1.051 49 I HN 0.189 nan 8.210 nan 0.000 0.409 50 A N 0.194 123.108 122.820 0.156 0.000 1.908 50 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 50 A C 2.139 179.842 177.584 0.199 0.000 1.181 50 A CA 1.570 53.766 52.037 0.266 0.000 0.627 50 A CB -1.107 18.119 19.000 0.376 0.000 0.818 50 A HN 0.654 nan 8.150 nan 0.000 0.445 51 W N 0.814 122.111 121.300 -0.004 0.000 2.358 51 W HA -0.116 4.544 4.660 -0.000 0.000 0.303 51 W C 2.698 179.166 176.519 -0.085 0.000 1.208 51 W CA 1.158 58.478 57.345 -0.041 0.000 1.274 51 W CB -0.883 28.561 29.460 -0.026 0.000 1.138 51 W HN 0.327 nan 8.180 nan 0.000 0.515 52 S N 0.054 115.739 115.700 -0.024 0.000 2.383 52 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 52 S C 2.069 176.576 174.600 -0.156 0.000 1.030 52 S CA 1.932 60.038 58.200 -0.157 0.000 1.002 52 S CB -0.690 62.458 63.200 -0.088 0.000 0.829 52 S HN 0.239 nan 8.310 nan 0.000 0.467 53 A N 0.558 123.277 122.820 -0.169 0.000 1.902 53 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 53 A C 2.328 179.645 177.584 -0.445 0.000 1.181 53 A CA 1.710 53.554 52.037 -0.321 0.000 0.623 53 A CB -0.946 17.777 19.000 -0.461 0.000 0.818 53 A HN 0.444 nan 8.150 nan 0.000 0.443 54 V N 0.232 119.907 119.914 -0.398 0.000 2.358 54 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 54 V C 2.523 178.523 176.094 -0.157 0.000 1.047 54 V CA 1.899 64.030 62.300 -0.281 0.000 1.035 54 V CB -0.682 31.125 31.823 -0.027 0.000 0.658 54 V HN 0.584 nan 8.190 nan 0.000 0.452 55 L N -0.306 120.825 121.223 -0.153 0.000 2.191 55 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 55 L C 2.507 179.303 176.870 -0.125 0.000 1.103 55 L CA 1.756 56.501 54.840 -0.158 0.000 0.769 55 L CB -0.520 41.375 42.059 -0.274 0.000 0.908 55 L HN 0.428 nan 8.230 nan 0.000 0.438 56 Q N 0.393 120.115 119.800 -0.129 0.000 2.269 56 Q HA -0.008 4.332 4.340 -0.000 0.000 0.201 56 Q C 1.281 177.229 176.000 -0.086 0.000 0.946 56 Q CA 0.854 56.611 55.803 -0.077 0.000 0.877 56 Q CB 0.378 29.089 28.738 -0.046 0.000 0.963 56 Q HN 0.447 nan 8.270 nan 0.000 0.472 57 G N 0.602 109.315 108.800 -0.146 0.000 2.142 57 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.225 57 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.225 57 G C -0.074 174.741 174.900 -0.142 0.000 1.015 57 G CA 0.495 45.514 45.100 -0.135 0.000 0.716 57 G HN 0.461 nan 8.290 nan 0.000 0.508 58 T N -2.263 112.161 114.554 -0.217 0.000 2.900 58 T HA 0.559 4.909 4.350 -0.000 0.000 0.303 58 T C -0.153 174.395 174.700 -0.253 0.000 1.142 58 T CA -0.278 61.732 62.100 -0.149 0.000 1.007 58 T CB 1.093 69.950 68.868 -0.018 0.000 1.156 58 T HN 0.321 nan 8.240 nan 0.000 0.490 59 W N 1.960 123.289 121.300 0.049 0.000 3.008 59 W HA 0.391 5.051 4.660 -0.000 0.000 0.355 59 W C 1.032 177.579 176.519 0.047 0.000 1.095 59 W CA -0.708 56.664 57.345 0.045 0.000 1.738 59 W CB 0.630 30.113 29.460 0.038 0.000 1.091 59 W HN 0.482 nan 8.180 nan 0.000 0.574 60 N N 2.029 120.874 118.700 0.241 0.000 2.452 60 N HA 0.020 4.760 4.740 -0.000 0.000 0.266 60 N C -1.667 173.944 175.510 0.169 0.000 1.175 60 N CA -0.932 52.229 53.050 0.185 0.000 0.945 60 N CB 1.544 40.118 38.487 0.145 0.000 1.063 60 N HN -0.133 nan 8.380 nan 0.000 0.472 61 P HA -0.115 nan 4.420 nan 0.000 0.218 61 P C 0.702 178.089 177.300 0.145 0.000 1.148 61 P CA 1.349 64.529 63.100 0.132 0.000 0.822 61 P CB 0.312 32.075 31.700 0.105 0.000 0.784 62 Q N -1.378 118.537 119.800 0.192 0.000 2.472 62 Q HA 0.061 4.401 4.340 -0.000 0.000 0.208 62 Q C 1.678 177.863 176.000 0.308 0.000 0.958 62 Q CA 0.688 56.677 55.803 0.309 0.000 0.932 62 Q CB -0.129 28.830 28.738 0.369 0.000 1.007 62 Q HN 0.352 nan 8.270 nan 0.000 0.508 63 L N -0.584 120.757 121.223 0.197 0.000 2.577 63 L HA 0.209 4.549 4.340 -0.000 0.000 0.225 63 L C 0.664 177.603 176.870 0.116 0.000 1.053 63 L CA -0.231 54.704 54.840 0.159 0.000 0.866 63 L CB 0.447 42.577 42.059 0.119 0.000 1.132 63 L HN 0.080 nan 8.230 nan 0.000 0.486 64 I N 0.889 121.515 120.570 0.093 0.000 2.821 64 I HA -0.103 4.067 4.170 -0.000 0.000 0.294 64 I C 0.489 176.613 176.117 0.010 0.000 1.210 64 I CA 0.850 62.176 61.300 0.043 0.000 1.430 64 I CB 0.375 38.408 38.000 0.055 0.000 1.356 64 I HN 0.059 nan 8.210 nan 0.000 0.563 65 S N 5.817 121.479 115.700 -0.064 0.000 2.614 65 S HA 0.520 4.990 4.470 -0.000 0.000 0.275 65 S C -0.951 173.436 174.600 -0.355 0.000 1.161 65 S CA -0.685 57.364 58.200 -0.252 0.000 0.969 65 S CB 1.322 64.252 63.200 -0.449 0.000 1.059 65 S HN 0.260 nan 8.310 nan 0.000 0.482 66 V N 6.201 125.962 119.914 -0.255 0.000 2.328 66 V HA 0.469 4.589 4.120 -0.000 0.000 0.278 66 V C -1.130 174.860 176.094 -0.172 0.000 1.021 66 V CA -0.508 61.726 62.300 -0.110 0.000 0.838 66 V CB 0.178 32.047 31.823 0.077 0.000 0.999 66 V HN 0.842 nan 8.190 nan 0.000 0.447 67 Y N 6.607 126.879 120.300 -0.047 0.000 2.352 67 Y HA 0.518 5.068 4.550 -0.000 0.000 0.326 67 Y C -1.804 173.849 175.900 -0.411 0.000 1.166 67 Y CA -2.795 55.182 58.100 -0.205 0.000 1.182 67 Y CB 1.056 39.431 38.460 -0.141 0.000 1.216 67 Y HN 0.413 nan 8.280 nan 0.000 0.474 68 P HA 0.143 nan 4.420 nan 0.000 0.274 68 P C -2.677 174.351 177.300 -0.454 0.000 1.256 68 P CA -1.724 60.713 63.100 -1.106 0.000 0.795 68 P CB 0.191 30.835 31.700 -1.759 0.000 1.038 69 P HA 0.008 nan 4.420 nan 0.000 0.264 69 P C 0.033 177.286 177.300 -0.077 0.000 1.183 69 P CA 0.530 63.488 63.100 -0.237 0.000 0.763 69 P CB -0.068 31.516 31.700 -0.193 0.000 0.807 70 A N 3.327 126.187 122.820 0.067 0.000 2.492 70 A HA -0.009 4.311 4.320 -0.000 0.000 0.236 70 A C 1.626 179.248 177.584 0.065 0.000 1.078 70 A CA 0.015 52.089 52.037 0.063 0.000 0.773 70 A CB -0.538 18.516 19.000 0.090 0.000 1.023 70 A HN 0.655 nan 8.150 nan 0.000 0.504 71 L N 0.192 121.360 121.223 -0.093 0.000 2.187 71 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 71 L C 2.551 179.358 176.870 -0.106 0.000 1.100 71 L CA 1.999 56.733 54.840 -0.177 0.000 0.765 71 L CB -0.713 41.180 42.059 -0.277 0.000 0.904 71 L HN 1.002 nan 8.230 nan 0.000 0.437 72 E N -0.409 119.723 120.200 -0.114 0.000 2.209 72 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 72 E C 1.734 178.202 176.600 -0.219 0.000 0.993 72 E CA 1.408 57.691 56.400 -0.195 0.000 0.819 72 E CB -0.504 29.020 29.700 -0.295 0.000 0.745 72 E HN 0.508 nan 8.360 nan 0.000 0.477 73 Y N 1.628 121.902 120.300 -0.044 0.000 2.571 73 Y HA 0.056 4.606 4.550 -0.000 0.000 0.294 73 Y C 1.947 177.851 175.900 0.007 0.000 1.141 73 Y CA 0.648 58.748 58.100 -0.000 0.000 1.308 73 Y CB -0.377 38.103 38.460 0.033 0.000 1.002 73 Y HN 0.278 nan 8.280 nan 0.000 0.551 74 G N 0.850 109.691 108.800 0.068 0.000 2.634 74 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.309 74 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.309 74 G C 0.569 175.429 174.900 -0.066 0.000 1.265 74 G CA 0.663 45.752 45.100 -0.019 0.000 0.998 74 G HN 0.291 nan 8.290 nan 0.000 0.551 75 L N 2.638 123.792 121.223 -0.114 0.000 2.685 75 L HA 0.445 4.785 4.340 -0.000 0.000 0.233 75 L C 1.828 178.885 176.870 0.311 0.000 1.173 75 L CA 0.159 54.870 54.840 -0.215 0.000 0.961 75 L CB -0.399 41.462 42.059 -0.330 0.000 1.217 75 L HN 0.686 nan 8.230 nan 0.000 0.478 76 G N -0.586 108.396 108.800 0.302 0.000 2.588 76 G HA2 0.447 4.407 3.960 -0.000 0.000 0.281 76 G HA3 0.447 4.407 3.960 -0.000 0.000 0.281 76 G C 0.223 175.309 174.900 0.311 0.000 1.236 76 G CA -0.067 45.207 45.100 0.290 0.000 0.969 76 G HN 0.167 nan 8.290 nan 0.000 0.504 77 G N -1.642 107.266 108.800 0.180 0.000 2.634 77 G HA2 0.638 4.598 3.960 -0.000 0.000 0.255 77 G HA3 0.638 4.598 3.960 -0.000 0.000 0.255 77 G C -0.251 174.656 174.900 0.012 0.000 1.205 77 G CA 0.537 45.677 45.100 0.067 0.000 0.884 77 G HN 1.288 nan 8.290 nan 0.000 0.549 78 A N 0.607 123.340 122.820 -0.145 0.000 2.539 78 A HA 0.832 5.152 4.320 -0.000 0.000 0.296 78 A C -2.795 174.653 177.584 -0.228 0.000 1.073 78 A CA -1.317 50.497 52.037 -0.372 0.000 0.700 78 A CB 1.402 19.913 19.000 -0.815 0.000 1.296 78 A HN 0.522 nan 8.150 nan 0.000 0.405 79 P HA 0.096 nan 4.420 nan 0.000 0.266 79 P C 0.865 178.062 177.300 -0.171 0.000 1.193 79 P CA -0.332 62.697 63.100 -0.118 0.000 0.770 79 P CB 0.392 32.052 31.700 -0.066 0.000 0.836 80 L N 3.256 124.381 121.223 -0.163 0.000 1.990 80 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 80 L C 2.222 178.926 176.870 -0.277 0.000 1.072 80 L CA 2.486 57.187 54.840 -0.233 0.000 0.755 80 L CB -2.025 39.847 42.059 -0.311 0.000 0.889 80 L HN 0.482 nan 8.230 nan 0.000 0.432 81 A N -1.745 120.915 122.820 -0.267 0.000 2.209 81 A HA -0.088 4.232 4.320 -0.000 0.000 0.212 81 A C 1.621 179.107 177.584 -0.163 0.000 1.158 81 A CA 0.826 52.718 52.037 -0.242 0.000 0.742 81 A CB -0.344 18.528 19.000 -0.213 0.000 0.790 81 A HN 0.424 nan 8.150 nan 0.000 0.472 82 K N -1.403 118.895 120.400 -0.170 0.000 2.758 82 K HA 0.393 4.713 4.320 -0.000 0.000 0.208 82 K C 0.675 177.119 176.600 -0.261 0.000 1.091 82 K CA 0.412 56.597 56.287 -0.169 0.000 1.059 82 K CB 0.584 33.010 32.500 -0.125 0.000 0.801 82 K HN 0.405 nan 8.250 nan 0.000 0.470 83 G N -0.368 108.310 108.800 -0.203 0.000 2.421 83 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.188 83 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.188 83 G C 0.975 175.794 174.900 -0.135 0.000 1.001 83 G CA -0.178 44.805 45.100 -0.194 0.000 0.693 83 G HN 0.374 nan 8.290 nan 0.000 0.479 84 G N 0.957 109.651 108.800 -0.177 0.000 2.402 84 G HA2 0.079 4.039 3.960 -0.000 0.000 0.216 84 G HA3 0.079 4.039 3.960 -0.000 0.000 0.216 84 G C 1.825 176.659 174.900 -0.109 0.000 1.162 84 G CA 1.261 46.273 45.100 -0.146 0.000 0.777 84 G HN 0.541 nan 8.290 nan 0.000 0.539 85 L N -1.233 119.919 121.223 -0.119 0.000 2.046 85 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 85 L C 2.586 179.427 176.870 -0.049 0.000 1.077 85 L CA 1.278 56.058 54.840 -0.100 0.000 0.747 85 L CB -0.353 41.616 42.059 -0.151 0.000 0.896 85 L HN 0.466 nan 8.230 nan 0.000 0.432 86 W N 0.942 122.124 121.300 -0.196 0.000 2.338 86 W HA -0.271 4.389 4.660 0.000 0.000 0.304 86 W C 2.621 178.997 176.519 -0.238 0.000 1.212 86 W CA 1.738 58.950 57.345 -0.222 0.000 1.264 86 W CB -0.086 29.180 29.460 -0.323 0.000 1.142 86 W HN 0.130 nan 8.180 nan 0.000 0.512 87 Q N -0.199 119.596 119.800 -0.009 0.000 2.084 87 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 87 Q C 2.177 177.966 176.000 -0.351 0.000 0.978 87 Q CA 2.118 57.767 55.803 -0.255 0.000 0.844 87 Q CB -0.410 28.171 28.738 -0.262 0.000 0.898 87 Q HN 0.433 nan 8.270 nan 0.000 0.426 88 I N 0.134 120.565 120.570 -0.231 0.000 2.286 88 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 88 I C 2.092 178.065 176.117 -0.240 0.000 1.104 88 I CA 0.831 62.016 61.300 -0.191 0.000 1.397 88 I CB -0.184 37.756 38.000 -0.100 0.000 1.072 88 I HN 0.167 nan 8.210 nan 0.000 0.417 89 I N 0.606 121.025 120.570 -0.252 0.000 2.194 89 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 89 I C 2.517 178.387 176.117 -0.412 0.000 1.093 89 I CA 1.607 62.736 61.300 -0.286 0.000 1.355 89 I CB -0.584 37.299 38.000 -0.196 0.000 1.046 89 I HN 0.237 nan 8.210 nan 0.000 0.413 90 T N 0.976 115.201 114.554 -0.548 0.000 2.746 90 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 90 T C 1.886 176.318 174.700 -0.447 0.000 1.039 90 T CA 1.318 63.062 62.100 -0.594 0.000 1.142 90 T CB -0.248 67.980 68.868 -1.067 0.000 0.866 90 T HN 0.253 nan 8.240 nan 0.000 0.444 91 I N 0.664 120.993 120.570 -0.401 0.000 2.226 91 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 91 I C 2.664 178.538 176.117 -0.405 0.000 1.100 91 I CA 0.794 61.899 61.300 -0.326 0.000 1.374 91 I CB -0.504 37.366 38.000 -0.217 0.000 1.057 91 I HN 0.327 nan 8.210 nan 0.000 0.413 92 C N 0.705 119.789 119.300 -0.361 0.000 2.432 92 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 92 C C 3.240 177.879 174.990 -0.585 0.000 1.249 92 C CA 0.930 59.732 59.018 -0.359 0.000 1.725 92 C CB -1.255 26.332 27.740 -0.255 0.000 2.028 92 C HN 0.613 nan 8.230 nan 0.000 0.477 93 A N 0.299 122.709 122.820 -0.684 0.000 1.873 93 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 93 A C 2.185 178.941 177.584 -1.380 0.000 1.193 93 A CA 2.853 54.200 52.037 -1.150 0.000 0.629 93 A CB -1.342 17.009 19.000 -1.081 0.000 0.826 93 A HN 0.584 nan 8.150 nan 0.000 0.447 94 T N -0.358 113.730 114.554 -0.777 0.000 2.684 94 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 94 T C 1.979 176.366 174.700 -0.520 0.000 1.036 94 T CA 1.626 63.442 62.100 -0.472 0.000 1.148 94 T CB -0.777 67.942 68.868 -0.248 0.000 0.863 94 T HN 0.630 nan 8.240 nan 0.000 0.436 95 G N 1.107 109.421 108.800 -0.809 0.000 2.446 95 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 95 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 95 G C 1.839 176.324 174.900 -0.691 0.000 1.168 95 G CA 0.994 45.332 45.100 -1.271 0.000 0.771 95 G HN 0.589 nan 8.290 nan 0.000 0.551 96 A N 0.413 122.919 122.820 -0.522 0.000 1.902 96 A HA 0.123 4.443 4.320 -0.000 0.000 0.217 96 A C 2.174 179.852 177.584 0.156 0.000 1.181 96 A CA 1.555 53.547 52.037 -0.074 0.000 0.623 96 A CB -0.483 18.399 19.000 -0.195 0.000 0.818 96 A HN 0.257 nan 8.150 nan 0.000 0.443 97 F N -0.208 119.716 119.950 -0.043 0.000 2.128 97 F HA -0.063 4.464 4.527 -0.000 0.000 0.295 97 F C 2.526 178.423 175.800 0.162 0.000 1.100 97 F CA 0.666 58.710 58.000 0.073 0.000 1.260 97 F CB -1.230 37.681 39.000 -0.149 0.000 1.009 97 F HN 0.021 nan 8.300 nan 0.000 0.476 98 V N -0.759 119.271 119.914 0.193 0.000 2.358 98 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 98 V C 2.382 178.562 176.094 0.143 0.000 1.047 98 V CA 1.909 64.270 62.300 0.102 0.000 1.035 98 V CB -0.970 30.856 31.823 0.005 0.000 0.658 98 V HN 0.277 nan 8.190 nan 0.000 0.452 99 S N -1.147 114.687 115.700 0.224 0.000 2.370 99 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 99 S C 1.625 176.422 174.600 0.330 0.000 1.033 99 S CA 1.746 60.146 58.200 0.334 0.000 1.011 99 S CB -0.448 63.034 63.200 0.470 0.000 0.852 99 S HN 0.766 nan 8.310 nan 0.000 0.457 100 W N 2.163 123.601 121.300 0.231 0.000 2.338 100 W HA -0.193 4.467 4.660 0.000 0.000 0.304 100 W C 2.502 179.158 176.519 0.227 0.000 1.212 100 W CA 1.435 58.918 57.345 0.231 0.000 1.264 100 W CB -0.539 29.085 29.460 0.273 0.000 1.142 100 W HN 0.359 nan 8.180 nan 0.000 0.512 101 A N 0.221 123.356 122.820 0.527 0.000 1.902 101 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 101 A C 1.846 179.463 177.584 0.056 0.000 1.181 101 A CA 1.518 53.778 52.037 0.371 0.000 0.623 101 A CB -1.019 18.167 19.000 0.309 0.000 0.818 101 A HN 0.233 nan 8.150 nan 0.000 0.443 102 L N -0.385 120.769 121.223 -0.114 0.000 2.156 102 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 102 L C 2.455 179.188 176.870 -0.228 0.000 1.095 102 L CA 1.902 56.492 54.840 -0.416 0.000 0.770 102 L CB -1.094 40.242 42.059 -1.205 0.000 0.914 102 L HN 0.562 nan 8.230 nan 0.000 0.439 103 R N -0.029 120.443 120.500 -0.047 0.000 2.075 103 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 103 R C 2.026 178.313 176.300 -0.022 0.000 1.126 103 R CA 1.377 57.515 56.100 0.065 0.000 0.963 103 R CB -0.037 30.253 30.300 -0.017 0.000 0.858 103 R HN 0.402 nan 8.270 nan 0.000 0.435 104 E N -0.096 120.045 120.200 -0.099 0.000 2.118 104 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 104 E C 1.980 178.596 176.600 0.027 0.000 0.992 104 E CA 1.617 57.985 56.400 -0.054 0.000 0.804 104 E CB 0.026 29.718 29.700 -0.013 0.000 0.741 104 E HN 0.196 nan 8.360 nan 0.000 0.458 105 V N 1.589 121.509 119.914 0.010 0.000 2.343 105 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 105 V C 2.076 178.221 176.094 0.084 0.000 1.051 105 V CA 1.888 64.196 62.300 0.014 0.000 1.036 105 V CB -0.480 31.245 31.823 -0.163 0.000 0.654 105 V HN 0.248 nan 8.190 nan 0.000 0.451 106 E N -0.139 120.103 120.200 0.069 0.000 2.077 106 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 106 E C 2.206 178.777 176.600 -0.050 0.000 0.989 106 E CA 1.482 57.930 56.400 0.080 0.000 0.800 106 E CB -0.207 29.614 29.700 0.203 0.000 0.746 106 E HN 0.565 nan 8.360 nan 0.000 0.452 107 I N 0.814 121.326 120.570 -0.096 0.000 2.226 107 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 107 I C 2.526 178.619 176.117 -0.041 0.000 1.100 107 I CA 0.720 61.921 61.300 -0.166 0.000 1.374 107 I CB -0.341 37.591 38.000 -0.113 0.000 1.057 107 I HN 0.241 nan 8.210 nan 0.000 0.413 108 C N 0.625 119.958 119.300 0.055 0.000 2.398 108 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 108 C C 2.913 177.947 174.990 0.073 0.000 1.222 108 C CA 1.003 60.081 59.018 0.100 0.000 1.746 108 C CB -1.326 26.575 27.740 0.268 0.000 2.039 108 C HN 0.435 nan 8.230 nan 0.000 0.470 109 R N 0.682 121.261 120.500 0.131 0.000 2.096 109 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 109 R C 2.317 178.644 176.300 0.046 0.000 1.127 109 R CA 1.249 57.411 56.100 0.104 0.000 0.968 109 R CB -0.292 30.098 30.300 0.149 0.000 0.861 109 R HN 0.553 nan 8.270 nan 0.000 0.440 110 K N 0.818 121.223 120.400 0.008 0.000 2.097 110 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 110 K C 1.676 178.311 176.600 0.059 0.000 1.050 110 K CA 1.042 57.337 56.287 0.014 0.000 0.938 110 K CB 0.102 32.562 32.500 -0.066 0.000 0.718 110 K HN 0.152 nan 8.250 nan 0.000 0.442 111 L N -0.197 121.047 121.223 0.035 0.000 2.554 111 L HA 0.102 4.442 4.340 -0.000 0.000 0.226 111 L C 0.922 177.816 176.870 0.041 0.000 1.137 111 L CA 0.476 55.344 54.840 0.046 0.000 0.863 111 L CB 0.130 42.180 42.059 -0.015 0.000 0.985 111 L HN 0.500 nan 8.230 nan 0.000 0.451 112 G N 1.675 110.487 108.800 0.020 0.000 2.198 112 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 112 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 112 G C 0.246 175.120 174.900 -0.043 0.000 1.025 112 G CA 0.710 45.806 45.100 -0.007 0.000 0.769 112 G HN 0.500 nan 8.290 nan 0.000 0.507 113 I N -2.325 118.209 120.570 -0.059 0.000 2.947 113 I HA 0.898 5.067 4.170 -0.000 0.000 0.314 113 I C 0.969 177.007 176.117 -0.130 0.000 1.028 113 I CA -0.918 60.341 61.300 -0.068 0.000 1.077 113 I CB 1.367 39.345 38.000 -0.037 0.000 1.274 113 I HN 0.172 nan 8.210 nan 0.000 0.485 114 G N 1.171 109.937 108.800 -0.056 0.000 2.664 114 G HA2 0.130 4.090 3.960 -0.000 0.000 0.242 114 G HA3 0.130 4.090 3.960 -0.000 0.000 0.242 114 G C -0.502 174.424 174.900 0.043 0.000 1.225 114 G CA -0.266 44.822 45.100 -0.019 0.000 0.849 114 G HN 0.679 nan 8.290 nan 0.000 0.581 115 Y N -0.076 120.255 120.300 0.052 0.000 2.470 115 Y HA 0.136 4.686 4.550 -0.000 0.000 0.302 115 Y C 2.140 178.075 175.900 0.058 0.000 1.194 115 Y CA -0.374 57.745 58.100 0.032 0.000 1.271 115 Y CB -0.534 37.914 38.460 -0.021 0.000 1.092 115 Y HN 0.642 nan 8.280 nan 0.000 0.513 116 H N -0.899 118.277 119.070 0.178 0.000 2.387 116 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 116 H C 2.082 177.560 175.328 0.250 0.000 1.099 116 H CA 1.933 58.084 56.048 0.170 0.000 1.315 116 H CB -0.231 29.574 29.762 0.072 0.000 1.380 116 H HN 0.328 nan 8.280 nan 0.000 0.513 117 I N 0.673 121.440 120.570 0.328 0.000 2.133 117 I HA -0.156 4.014 4.170 -0.000 0.000 0.238 117 I C -0.420 175.879 176.117 0.304 0.000 1.074 117 I CA 0.925 62.382 61.300 0.261 0.000 1.342 117 I CB -1.101 37.007 38.000 0.180 0.000 1.053 117 I HN 0.251 nan 8.210 nan 0.000 0.404 118 P HA -0.217 nan 4.420 nan 0.000 0.218 118 P C 1.801 179.293 177.300 0.321 0.000 1.149 118 P CA 1.549 64.844 63.100 0.325 0.000 0.817 118 P CB -0.244 31.584 31.700 0.214 0.000 0.785 119 F N 1.694 121.752 119.950 0.180 0.000 2.095 119 F HA -0.182 4.345 4.527 0.000 0.000 0.298 119 F C 2.348 178.318 175.800 0.285 0.000 1.104 119 F CA 1.948 60.058 58.000 0.185 0.000 1.232 119 F CB -0.837 38.238 39.000 0.125 0.000 0.987 119 F HN -0.077 nan 8.300 nan 0.000 0.475 120 A N -0.040 122.981 122.820 0.335 0.000 1.902 120 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 120 A C 2.116 179.853 177.584 0.254 0.000 1.181 120 A CA 1.518 53.665 52.037 0.184 0.000 0.623 120 A CB -1.582 17.523 19.000 0.175 0.000 0.818 120 A HN 0.528 nan 8.150 nan 0.000 0.443 121 F N 1.375 121.400 119.950 0.125 0.000 2.171 121 F HA -0.078 4.449 4.527 -0.000 0.000 0.300 121 F C 2.420 178.274 175.800 0.091 0.000 1.090 121 F CA 0.727 58.790 58.000 0.105 0.000 1.293 121 F CB -0.744 38.335 39.000 0.132 0.000 1.013 121 F HN 0.245 nan 8.300 nan 0.000 0.486 122 A N -0.260 122.527 122.820 -0.055 0.000 2.024 122 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 122 A C 2.083 179.560 177.584 -0.178 0.000 1.164 122 A CA 1.562 53.463 52.037 -0.226 0.000 0.643 122 A CB -1.482 17.398 19.000 -0.201 0.000 0.806 122 A HN 0.383 nan 8.150 nan 0.000 0.451 123 F N 0.154 119.973 119.950 -0.220 0.000 2.134 123 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 123 F C 2.768 178.524 175.800 -0.073 0.000 1.097 123 F CA 0.886 58.812 58.000 -0.124 0.000 1.264 123 F CB -0.759 38.189 39.000 -0.087 0.000 1.001 123 F HN 0.263 nan 8.300 nan 0.000 0.479 124 A N 0.301 123.185 122.820 0.107 0.000 1.902 124 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 124 A C 2.282 179.822 177.584 -0.073 0.000 1.181 124 A CA 1.645 53.709 52.037 0.044 0.000 0.623 124 A CB -1.109 17.945 19.000 0.090 0.000 0.818 124 A HN 0.381 nan 8.150 nan 0.000 0.443 125 I N -0.738 119.667 120.570 -0.274 0.000 2.226 125 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 125 I C 2.152 178.269 176.117 0.001 0.000 1.100 125 I CA 0.774 61.950 61.300 -0.206 0.000 1.374 125 I CB -0.282 37.507 38.000 -0.353 0.000 1.057 125 I HN 0.212 nan 8.210 nan 0.000 0.413 126 L N 0.667 121.868 121.223 -0.037 0.000 2.141 126 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 126 L C 2.673 179.594 176.870 0.086 0.000 1.094 126 L CA 1.884 56.746 54.840 0.035 0.000 0.763 126 L CB -1.424 40.596 42.059 -0.065 0.000 0.908 126 L HN 0.182 nan 8.230 nan 0.000 0.437 127 A N -1.523 121.349 122.820 0.088 0.000 1.898 127 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 127 A C 2.303 179.983 177.584 0.160 0.000 1.181 127 A CA 1.474 53.588 52.037 0.129 0.000 0.620 127 A CB -0.965 18.127 19.000 0.153 0.000 0.819 127 A HN 0.472 nan 8.150 nan 0.000 0.442 128 Y N 0.166 120.500 120.300 0.056 0.000 2.128 128 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 128 Y C 1.863 177.792 175.900 0.049 0.000 1.154 128 Y CA 1.797 59.965 58.100 0.113 0.000 1.149 128 Y CB -0.283 38.241 38.460 0.107 0.000 0.976 128 Y HN 0.185 nan 8.280 nan 0.000 0.505 129 L N 0.007 121.135 121.223 -0.158 0.000 2.141 129 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 129 L C 2.426 178.902 176.870 -0.655 0.000 1.094 129 L CA 2.079 56.589 54.840 -0.551 0.000 0.763 129 L CB -1.622 40.039 42.059 -0.664 0.000 0.908 129 L HN 0.278 nan 8.230 nan 0.000 0.437 130 T N -0.164 114.267 114.554 -0.204 0.000 2.665 130 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 130 T C 1.996 176.743 174.700 0.078 0.000 1.035 130 T CA 1.487 63.650 62.100 0.106 0.000 1.151 130 T CB -0.235 68.754 68.868 0.201 0.000 0.862 130 T HN 0.235 nan 8.240 nan 0.000 0.438 131 L N 1.030 122.297 121.223 0.073 0.000 2.156 131 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 131 L C 2.597 179.511 176.870 0.074 0.000 1.095 131 L CA 0.835 55.781 54.840 0.176 0.000 0.770 131 L CB -0.501 41.744 42.059 0.311 0.000 0.914 131 L HN 0.266 nan 8.230 nan 0.000 0.439 132 V N -4.439 115.385 119.914 -0.150 0.000 3.644 132 V HA 0.100 4.220 4.120 -0.000 0.000 0.267 132 V C 1.437 177.599 176.094 0.114 0.000 1.277 132 V CA 0.364 62.607 62.300 -0.095 0.000 1.096 132 V CB 0.705 32.258 31.823 -0.450 0.000 0.828 132 V HN 0.293 nan 8.190 nan 0.000 0.446 133 L N -1.883 119.308 121.223 -0.054 0.000 2.769 133 L HA 0.530 4.870 4.340 -0.000 0.000 0.175 133 L C 1.930 178.849 176.870 0.080 0.000 1.099 133 L CA 1.132 55.993 54.840 0.035 0.000 0.876 133 L CB -0.316 41.592 42.059 -0.251 0.000 1.498 133 L HN 0.075 nan 8.230 nan 0.000 0.499 134 F N 0.894 120.896 119.950 0.088 0.000 2.113 134 F HA 0.045 4.572 4.527 -0.000 0.000 0.297 134 F C 2.825 178.653 175.800 0.047 0.000 1.103 134 F CA 1.716 59.747 58.000 0.052 0.000 1.248 134 F CB -1.046 37.971 39.000 0.030 0.000 0.999 134 F HN 0.086 nan 8.300 nan 0.000 0.475 135 R N 0.428 121.078 120.500 0.250 0.000 2.070 135 R HA -0.118 4.222 4.340 -0.000 0.000 0.233 135 R C -0.554 175.825 176.300 0.132 0.000 1.137 135 R CA 1.639 57.848 56.100 0.182 0.000 0.945 135 R CB -1.466 28.960 30.300 0.211 0.000 0.845 135 R HN 0.135 nan 8.270 nan 0.000 0.430 136 P HA -0.140 nan 4.420 nan 0.000 0.216 136 P C 1.325 178.575 177.300 -0.084 0.000 1.150 136 P CA 1.066 64.230 63.100 0.106 0.000 0.837 136 P CB 0.051 31.837 31.700 0.144 0.000 0.786 137 V N -1.092 118.753 119.914 -0.114 0.000 2.307 137 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 137 V C 2.364 178.419 176.094 -0.064 0.000 1.045 137 V CA 1.875 64.076 62.300 -0.165 0.000 1.024 137 V CB -1.027 30.764 31.823 -0.054 0.000 0.651 137 V HN 0.108 nan 8.190 nan 0.000 0.449 138 M N -1.382 118.221 119.600 0.005 0.000 2.229 138 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 138 M C 2.080 178.369 176.300 -0.018 0.000 1.063 138 M CA 1.839 57.142 55.300 0.006 0.000 1.114 138 M CB -0.255 32.366 32.600 0.035 0.000 1.387 138 M HN 0.285 nan 8.290 nan 0.000 0.420 139 M N -1.249 118.336 119.600 -0.026 0.000 2.514 139 M HA 0.131 4.611 4.480 -0.000 0.000 0.258 139 M C 1.172 177.505 176.300 0.056 0.000 1.119 139 M CA 0.803 56.060 55.300 -0.071 0.000 1.111 139 M CB 0.368 32.785 32.600 -0.305 0.000 1.390 139 M HN 0.530 nan 8.290 nan 0.000 0.475 140 G N 0.916 109.732 108.800 0.026 0.000 2.144 140 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.218 140 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.218 140 G C -0.080 174.781 174.900 -0.065 0.000 0.988 140 G CA -0.057 45.028 45.100 -0.025 0.000 0.659 140 G HN 0.741 nan 8.290 nan 0.000 0.522 141 A N -1.587 121.205 122.820 -0.046 0.000 2.566 141 A HA 0.614 4.934 4.320 -0.000 0.000 0.297 141 A C 0.346 177.804 177.584 -0.210 0.000 1.059 141 A CA 0.155 52.070 52.037 -0.203 0.000 0.691 141 A CB 0.161 19.020 19.000 -0.235 0.000 1.282 141 A HN 0.608 nan 8.150 nan 0.000 0.401 142 W N 1.714 122.983 121.300 -0.050 0.000 2.350 142 W HA -0.024 4.636 4.660 -0.000 0.000 0.289 142 W C 2.131 178.442 176.519 -0.347 0.000 1.215 142 W CA 1.273 58.520 57.345 -0.163 0.000 1.236 142 W CB 0.150 29.502 29.460 -0.180 0.000 1.130 142 W HN 0.904 nan 8.180 nan 0.000 0.541 143 G N -0.743 107.971 108.800 -0.143 0.000 2.527 143 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 143 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 143 G C 0.829 175.621 174.900 -0.180 0.000 1.117 143 G CA 0.563 45.511 45.100 -0.253 0.000 0.759 143 G HN 0.286 nan 8.290 nan 0.000 0.556 144 Y N 0.960 121.293 120.300 0.056 0.000 2.583 144 Y HA 0.423 4.973 4.550 -0.000 0.000 0.293 144 Y C 2.052 178.165 175.900 0.356 0.000 1.157 144 Y CA -0.645 57.577 58.100 0.204 0.000 1.315 144 Y CB -0.340 38.218 38.460 0.163 0.000 1.021 144 Y HN 0.247 nan 8.280 nan 0.000 0.536 145 A N 0.619 123.551 122.820 0.188 0.000 2.313 145 A HA 0.405 4.725 4.320 -0.000 0.000 0.261 145 A C -0.121 177.241 177.584 -0.369 0.000 1.090 145 A CA -0.569 51.441 52.037 -0.044 0.000 0.807 145 A CB -0.360 18.520 19.000 -0.201 0.000 1.055 145 A HN 0.282 nan 8.150 nan 0.000 0.492 146 F N 0.022 119.469 119.950 -0.838 0.000 2.371 146 F HA 0.674 5.201 4.527 -0.000 0.000 0.329 146 F C -2.392 173.141 175.800 -0.446 0.000 1.107 146 F CA -3.074 54.241 58.000 -1.141 0.000 1.137 146 F CB 0.120 38.261 39.000 -1.431 0.000 1.214 146 F HN 0.271 nan 8.300 nan 0.000 0.536 147 P HA 0.108 nan 4.420 nan 0.000 0.279 147 P C -1.534 175.822 177.300 0.093 0.000 1.252 147 P CA -0.246 62.748 63.100 -0.178 0.000 0.811 147 P CB 0.595 32.221 31.700 -0.123 0.000 1.035 148 Y N 0.635 120.987 120.300 0.088 0.000 2.691 148 Y HA 0.580 5.130 4.550 -0.000 0.000 0.338 148 Y C 1.282 177.156 175.900 -0.044 0.000 1.148 148 Y CA -0.509 57.616 58.100 0.042 0.000 1.430 148 Y CB -0.166 38.282 38.460 -0.020 0.000 1.303 148 Y HN 0.456 nan 8.280 nan 0.000 0.499 149 G N 1.059 109.944 108.800 0.141 0.000 2.742 149 G HA2 0.403 4.363 3.960 -0.000 0.000 0.296 149 G HA3 0.403 4.363 3.960 -0.000 0.000 0.296 149 G C 0.185 175.161 174.900 0.127 0.000 1.436 149 G CA -0.737 44.410 45.100 0.077 0.000 0.928 149 G HN 0.451 nan 8.290 nan 0.000 0.520 150 I N -0.373 120.233 120.570 0.059 0.000 2.179 150 I HA -0.126 4.044 4.170 -0.000 0.000 0.242 150 I C 2.032 178.106 176.117 -0.070 0.000 1.088 150 I CA 1.590 62.849 61.300 -0.067 0.000 1.357 150 I CB 0.046 37.922 38.000 -0.206 0.000 1.051 150 I HN 0.652 nan 8.210 nan 0.000 0.409 151 W N 0.198 121.615 121.300 0.194 0.000 2.588 151 W HA -0.077 4.583 4.660 0.000 0.000 0.277 151 W C 2.885 179.508 176.519 0.175 0.000 1.221 151 W CA 1.090 58.531 57.345 0.160 0.000 1.355 151 W CB -0.679 28.850 29.460 0.115 0.000 1.083 151 W HN 0.118 nan 8.180 nan 0.000 0.581 152 T N -1.879 112.907 114.554 0.386 0.000 2.833 152 T HA -0.313 4.037 4.350 -0.000 0.000 0.269 152 T C 1.735 176.649 174.700 0.358 0.000 1.054 152 T CA 1.701 63.998 62.100 0.329 0.000 1.135 152 T CB -0.849 68.149 68.868 0.216 0.000 0.869 152 T HN 0.368 nan 8.240 nan 0.000 0.466 153 H N 1.227 120.425 119.070 0.215 0.000 2.423 153 H HA 0.053 4.609 4.556 -0.000 0.000 0.297 153 H C 1.933 177.412 175.328 0.252 0.000 1.075 153 H CA 0.923 57.107 56.048 0.227 0.000 1.342 153 H CB -0.683 29.167 29.762 0.145 0.000 1.395 153 H HN 0.309 nan 8.280 nan 0.000 0.530 154 L N 1.708 122.868 121.223 -0.104 0.000 2.093 154 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 154 L C 2.120 179.076 176.870 0.142 0.000 1.085 154 L CA 1.494 56.296 54.840 -0.063 0.000 0.755 154 L CB -0.653 41.413 42.059 0.011 0.000 0.904 154 L HN 0.168 nan 8.230 nan 0.000 0.435 155 D N -1.670 118.870 120.400 0.234 0.000 2.123 155 D HA -0.272 4.368 4.640 -0.000 0.000 0.196 155 D C 1.929 178.373 176.300 0.239 0.000 0.992 155 D CA 1.088 55.224 54.000 0.228 0.000 0.833 155 D CB -0.326 40.626 40.800 0.252 0.000 0.954 155 D HN 0.461 nan 8.370 nan 0.000 0.455 156 W N 1.396 122.768 121.300 0.121 0.000 2.358 156 W HA -0.206 4.454 4.660 -0.000 0.000 0.303 156 W C 2.066 178.621 176.519 0.060 0.000 1.208 156 W CA 1.160 58.579 57.345 0.123 0.000 1.274 156 W CB -0.199 29.382 29.460 0.201 0.000 1.138 156 W HN -0.239 nan 8.180 nan 0.000 0.515 157 V N -0.092 119.978 119.914 0.261 0.000 2.343 157 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 157 V C 2.447 178.434 176.094 -0.178 0.000 1.051 157 V CA 2.167 64.459 62.300 -0.014 0.000 1.036 157 V CB -1.249 30.603 31.823 0.049 0.000 0.654 157 V HN 0.292 nan 8.190 nan 0.000 0.451 158 S N -0.009 115.671 115.700 -0.033 0.000 2.345 158 S HA -0.211 4.259 4.470 -0.000 0.000 0.220 158 S C 1.828 176.452 174.600 0.040 0.000 1.031 158 S CA 2.154 60.376 58.200 0.037 0.000 0.996 158 S CB -0.528 62.761 63.200 0.149 0.000 0.882 158 S HN 0.742 nan 8.310 nan 0.000 0.445 159 N N -0.218 118.477 118.700 -0.008 0.000 2.104 159 N HA -0.093 4.647 4.740 -0.000 0.000 0.190 159 N C 1.697 177.113 175.510 -0.157 0.000 1.024 159 N CA 1.739 54.767 53.050 -0.037 0.000 0.853 159 N CB -0.273 38.193 38.487 -0.036 0.000 1.008 159 N HN 0.348 nan 8.380 nan 0.000 0.424 160 T N -0.126 114.195 114.554 -0.390 0.000 2.737 160 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 160 T C 2.019 176.546 174.700 -0.288 0.000 1.038 160 T CA 1.308 63.127 62.100 -0.469 0.000 1.144 160 T CB -0.725 67.515 68.868 -1.047 0.000 0.866 160 T HN 0.416 nan 8.240 nan 0.000 0.434 161 G N 0.078 108.612 108.800 -0.444 0.000 2.459 161 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 161 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 161 G C 1.169 176.026 174.900 -0.071 0.000 1.183 161 G CA 0.580 45.390 45.100 -0.483 0.000 0.776 161 G HN 0.487 nan 8.290 nan 0.000 0.552 162 Y N 1.396 121.685 120.300 -0.020 0.000 2.571 162 Y HA 0.034 4.584 4.550 0.000 0.000 0.294 162 Y C 3.097 178.973 175.900 -0.039 0.000 1.141 162 Y CA 1.015 59.126 58.100 0.018 0.000 1.308 162 Y CB -0.455 37.998 38.460 -0.012 0.000 1.002 162 Y HN 0.110 nan 8.280 nan 0.000 0.551 163 T N -0.974 113.550 114.554 -0.051 0.000 2.849 163 T HA -0.223 4.127 4.350 -0.000 0.000 0.270 163 T C 0.425 174.788 174.700 -0.560 0.000 1.066 163 T CA 1.561 63.431 62.100 -0.384 0.000 1.130 163 T CB -0.399 68.071 68.868 -0.663 0.000 0.864 163 T HN 0.400 nan 8.240 nan 0.000 0.481 164 Y N 0.331 120.778 120.300 0.246 0.000 2.696 164 Y HA 0.492 5.042 4.550 0.000 0.000 0.260 164 Y C 1.461 177.567 175.900 0.343 0.000 1.165 164 Y CA -0.407 57.879 58.100 0.311 0.000 1.189 164 Y CB 0.036 38.785 38.460 0.481 0.000 1.180 164 Y HN 0.294 nan 8.280 nan 0.000 0.538 165 G N 1.227 110.233 108.800 0.343 0.000 2.512 165 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.240 165 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.240 165 G C -0.520 174.590 174.900 0.351 0.000 1.246 165 G CA -0.449 44.852 45.100 0.336 0.000 0.919 165 G HN 0.352 nan 8.290 nan 0.000 0.577 166 N N 1.006 119.906 118.700 0.333 0.000 2.406 166 N HA 0.290 5.030 4.740 -0.000 0.000 0.265 166 N C 1.023 176.683 175.510 0.250 0.000 1.203 166 N CA 0.031 53.214 53.050 0.223 0.000 0.945 166 N CB -0.094 38.584 38.487 0.319 0.000 1.165 166 N HN 0.487 nan 8.380 nan 0.000 0.485 167 F N 3.080 122.942 119.950 -0.147 0.000 2.494 167 F HA -0.130 4.396 4.527 -0.000 0.000 0.298 167 F C 1.662 177.284 175.800 -0.296 0.000 1.106 167 F CA 0.929 58.817 58.000 -0.186 0.000 1.452 167 F CB 0.046 38.825 39.000 -0.370 0.000 1.085 167 F HN 0.752 nan 8.300 nan 0.000 0.569 168 H N -2.324 116.687 119.070 -0.099 0.000 2.460 168 H HA -0.252 4.304 4.556 -0.000 0.000 0.297 168 H C 1.293 176.434 175.328 -0.312 0.000 1.103 168 H CA 1.559 57.498 56.048 -0.182 0.000 1.292 168 H CB -0.178 29.442 29.762 -0.238 0.000 1.376 168 H HN 0.348 nan 8.280 nan 0.000 0.531 169 Y N 0.394 120.697 120.300 0.004 0.000 2.546 169 Y HA -0.044 4.506 4.550 -0.000 0.000 0.287 169 Y C 0.834 176.691 175.900 -0.072 0.000 1.158 169 Y CA -0.138 58.033 58.100 0.119 0.000 1.307 169 Y CB -0.079 38.566 38.460 0.308 0.000 1.036 169 Y HN 0.170 nan 8.280 nan 0.000 0.532 170 N N 2.686 120.928 118.700 -0.764 0.000 2.434 170 N HA -0.043 4.697 4.740 -0.000 0.000 0.268 170 N C -1.755 173.225 175.510 -0.884 0.000 1.256 170 N CA -0.928 51.055 53.050 -1.777 0.000 0.914 170 N CB 0.838 37.922 38.487 -2.339 0.000 1.088 170 N HN -0.017 nan 8.380 nan 0.000 0.478 171 P HA -0.102 nan 4.420 nan 0.000 0.221 171 P C 0.674 177.755 177.300 -0.365 0.000 1.150 171 P CA 0.814 63.647 63.100 -0.445 0.000 0.800 171 P CB 0.126 31.355 31.700 -0.785 0.000 0.787 172 A N -0.274 122.282 122.820 -0.439 0.000 1.969 172 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 172 A C 2.391 179.937 177.584 -0.063 0.000 1.169 172 A CA 1.190 53.141 52.037 -0.143 0.000 0.635 172 A CB -1.829 17.133 19.000 -0.065 0.000 0.810 172 A HN 0.219 nan 8.150 nan 0.000 0.445 173 H N -0.539 118.359 119.070 -0.287 0.000 2.395 173 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 173 H C 1.933 177.171 175.328 -0.151 0.000 1.070 173 H CA 1.744 57.689 56.048 -0.172 0.000 1.356 173 H CB -0.112 29.473 29.762 -0.295 0.000 1.401 173 H HN 0.467 nan 8.280 nan 0.000 0.524 174 M N 0.011 119.540 119.600 -0.118 0.000 2.117 174 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 174 M C 2.521 178.681 176.300 -0.233 0.000 1.065 174 M CA 1.440 56.636 55.300 -0.173 0.000 1.114 174 M CB -0.113 32.412 32.600 -0.125 0.000 1.361 174 M HN 0.212 nan 8.290 nan 0.000 0.408 175 I N -0.088 120.336 120.570 -0.244 0.000 2.202 175 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 175 I C 2.742 178.744 176.117 -0.192 0.000 1.091 175 I CA 1.143 62.227 61.300 -0.360 0.000 1.368 175 I CB -0.657 36.977 38.000 -0.610 0.000 1.058 175 I HN 0.248 nan 8.210 nan 0.000 0.410 176 A N 1.363 124.174 122.820 -0.015 0.000 1.873 176 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 176 A C 2.328 179.972 177.584 0.100 0.000 1.193 176 A CA 1.813 53.953 52.037 0.172 0.000 0.629 176 A CB -1.009 18.115 19.000 0.205 0.000 0.826 176 A HN 0.390 nan 8.150 nan 0.000 0.447 177 I N -0.158 120.331 120.570 -0.135 0.000 2.208 177 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 177 I C 2.680 178.535 176.117 -0.436 0.000 1.097 177 I CA 1.612 62.704 61.300 -0.347 0.000 1.363 177 I CB -0.364 37.282 38.000 -0.591 0.000 1.051 177 I HN 0.266 nan 8.210 nan 0.000 0.413 178 S N 0.539 116.033 115.700 -0.344 0.000 2.382 178 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 178 S C 1.802 176.265 174.600 -0.229 0.000 1.027 178 S CA 1.436 59.452 58.200 -0.307 0.000 0.991 178 S CB -0.355 62.612 63.200 -0.389 0.000 0.823 178 S HN 0.265 nan 8.310 nan 0.000 0.469 179 F N 0.671 120.539 119.950 -0.136 0.000 2.146 179 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 179 F C 1.870 177.594 175.800 -0.126 0.000 1.096 179 F CA 0.507 58.427 58.000 -0.134 0.000 1.275 179 F CB -0.804 38.092 39.000 -0.173 0.000 1.008 179 F HN 0.124 nan 8.300 nan 0.000 0.480 180 F N -0.818 119.202 119.950 0.116 0.000 2.095 180 F HA -0.245 4.282 4.527 0.000 0.000 0.298 180 F C 2.292 178.213 175.800 0.202 0.000 1.104 180 F CA 1.328 59.382 58.000 0.090 0.000 1.232 180 F CB -1.025 37.964 39.000 -0.019 0.000 0.987 180 F HN -0.114 nan 8.300 nan 0.000 0.475 181 F N 0.015 120.087 119.950 0.204 0.000 2.146 181 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 181 F C 2.613 178.458 175.800 0.076 0.000 1.096 181 F CA 1.419 59.483 58.000 0.105 0.000 1.275 181 F CB -1.826 37.197 39.000 0.037 0.000 1.008 181 F HN -0.123 nan 8.300 nan 0.000 0.480 182 T N -0.057 114.644 114.554 0.246 0.000 2.788 182 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 182 T C 2.035 176.823 174.700 0.146 0.000 1.044 182 T CA 1.317 63.505 62.100 0.145 0.000 1.139 182 T CB -0.453 68.456 68.868 0.068 0.000 0.867 182 T HN 0.293 nan 8.240 nan 0.000 0.454 183 N N 1.313 120.113 118.700 0.166 0.000 2.069 183 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 183 N C 2.115 177.707 175.510 0.136 0.000 1.031 183 N CA 1.569 54.697 53.050 0.131 0.000 0.852 183 N CB -0.202 38.349 38.487 0.107 0.000 1.018 183 N HN 0.395 nan 8.380 nan 0.000 0.423 184 A N 1.370 124.297 122.820 0.179 0.000 1.930 184 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 184 A C 2.208 179.860 177.584 0.113 0.000 1.175 184 A CA 0.948 53.076 52.037 0.152 0.000 0.627 184 A CB -0.713 18.392 19.000 0.175 0.000 0.815 184 A HN 0.402 nan 8.150 nan 0.000 0.443 185 L N 0.030 121.322 121.223 0.115 0.000 1.989 185 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 185 L C 2.557 179.488 176.870 0.102 0.000 1.071 185 L CA 2.537 57.435 54.840 0.097 0.000 0.749 185 L CB -1.007 41.109 42.059 0.096 0.000 0.890 185 L HN 0.305 nan 8.230 nan 0.000 0.431 186 A N -0.743 122.133 122.820 0.092 0.000 1.933 186 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 186 A C 2.254 179.879 177.584 0.069 0.000 1.175 186 A CA 1.810 53.886 52.037 0.064 0.000 0.628 186 A CB -0.988 18.032 19.000 0.033 0.000 0.814 186 A HN 0.523 nan 8.150 nan 0.000 0.444 187 L N -0.225 121.046 121.223 0.080 0.000 2.017 187 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 187 L C 2.740 179.668 176.870 0.097 0.000 1.073 187 L CA 2.142 57.038 54.840 0.094 0.000 0.745 187 L CB -0.839 41.276 42.059 0.092 0.000 0.894 187 L HN 0.349 nan 8.230 nan 0.000 0.432 188 A N -0.471 122.401 122.820 0.086 0.000 1.883 188 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 188 A C 2.264 179.898 177.584 0.083 0.000 1.186 188 A CA 2.248 54.329 52.037 0.075 0.000 0.624 188 A CB -1.020 18.023 19.000 0.071 0.000 0.822 188 A HN 0.503 nan 8.150 nan 0.000 0.444 189 L N -1.803 119.489 121.223 0.116 0.000 2.056 189 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 189 L C 2.671 179.599 176.870 0.097 0.000 1.078 189 L CA 1.753 56.687 54.840 0.157 0.000 0.749 189 L CB -0.717 41.475 42.059 0.222 0.000 0.901 189 L HN 0.635 nan 8.230 nan 0.000 0.433 190 H N 0.177 119.225 119.070 -0.036 0.000 2.293 190 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 190 H C 2.098 177.400 175.328 -0.043 0.000 1.082 190 H CA 1.703 57.698 56.048 -0.088 0.000 1.308 190 H CB -0.439 29.235 29.762 -0.147 0.000 1.375 190 H HN 0.190 nan 8.280 nan 0.000 0.495 191 G N 0.003 108.749 108.800 -0.089 0.000 2.446 191 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 191 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 191 G C 1.942 176.768 174.900 -0.122 0.000 1.168 191 G CA 1.311 46.335 45.100 -0.126 0.000 0.771 191 G HN 0.638 nan 8.290 nan 0.000 0.551 192 A N 0.167 122.952 122.820 -0.059 0.000 1.902 192 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 192 A C 2.372 179.891 177.584 -0.109 0.000 1.181 192 A CA 1.759 53.761 52.037 -0.059 0.000 0.623 192 A CB -0.444 18.552 19.000 -0.006 0.000 0.818 192 A HN 0.424 nan 8.150 nan 0.000 0.443 193 L N -0.133 121.032 121.223 -0.096 0.000 2.005 193 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 193 L C 2.448 179.229 176.870 -0.148 0.000 1.072 193 L CA 1.869 56.641 54.840 -0.113 0.000 0.744 193 L CB -0.666 41.389 42.059 -0.006 0.000 0.895 193 L HN 0.156 nan 8.230 nan 0.000 0.433 194 V N -0.175 119.618 119.914 -0.201 0.000 2.287 194 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 194 V C 2.604 178.617 176.094 -0.135 0.000 1.053 194 V CA 2.209 64.401 62.300 -0.181 0.000 1.027 194 V CB -0.617 31.039 31.823 -0.278 0.000 0.646 194 V HN 0.439 nan 8.190 nan 0.000 0.447 195 L N 0.727 121.869 121.223 -0.135 0.000 2.083 195 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 195 L C 2.718 179.524 176.870 -0.107 0.000 1.083 195 L CA 1.799 56.578 54.840 -0.103 0.000 0.752 195 L CB -0.722 41.286 42.059 -0.086 0.000 0.899 195 L HN 0.577 nan 8.230 nan 0.000 0.433 196 S N -0.082 115.536 115.700 -0.137 0.000 2.423 196 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 196 S C 2.065 176.576 174.600 -0.149 0.000 1.014 196 S CA 0.814 58.917 58.200 -0.161 0.000 0.965 196 S CB -0.244 62.802 63.200 -0.257 0.000 0.785 196 S HN 0.350 nan 8.310 nan 0.000 0.495 197 A N 1.630 124.371 122.820 -0.133 0.000 1.898 197 A HA 0.569 4.889 4.320 -0.000 0.000 0.214 197 A C 2.444 179.968 177.584 -0.100 0.000 1.183 197 A CA 1.169 53.138 52.037 -0.114 0.000 0.622 197 A CB -1.204 17.752 19.000 -0.073 0.000 0.824 197 A HN 0.840 nan 8.150 nan 0.000 0.444 198 A N -0.481 122.288 122.820 -0.084 0.000 2.067 198 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 198 A C 0.797 178.342 177.584 -0.065 0.000 1.156 198 A CA 0.602 52.599 52.037 -0.067 0.000 0.683 198 A CB -0.121 18.845 19.000 -0.057 0.000 0.808 198 A HN 0.490 nan 8.150 nan 0.000 0.455 199 N N 0.997 119.654 118.700 -0.072 0.000 2.844 199 N HA 0.244 4.984 4.740 -0.000 0.000 0.268 199 N C -3.001 172.466 175.510 -0.072 0.000 1.574 199 N CA -0.822 52.190 53.050 -0.063 0.000 0.838 199 N CB 1.472 39.927 38.487 -0.054 0.000 1.177 199 N HN 0.329 nan 8.380 nan 0.000 0.495 200 P HA 0.162 nan 4.420 nan 0.000 0.289 200 P C 0.045 177.309 177.300 -0.060 0.000 1.299 200 P CA -0.259 62.791 63.100 -0.083 0.000 0.766 200 P CB 1.294 32.934 31.700 -0.100 0.000 1.226 201 E N -0.266 119.902 120.200 -0.053 0.000 2.436 201 E HA -0.039 4.311 4.350 -0.000 0.000 0.262 201 E C 0.536 177.117 176.600 -0.032 0.000 1.063 201 E CA 0.121 56.499 56.400 -0.036 0.000 0.944 201 E CB 0.216 29.900 29.700 -0.027 0.000 0.950 201 E HN 0.248 nan 8.360 nan 0.000 0.444 202 K N 0.957 121.343 120.400 -0.025 0.000 2.491 202 K HA -0.113 4.207 4.320 -0.000 0.000 0.279 202 K C 0.775 177.364 176.600 -0.019 0.000 1.026 202 K CA 1.110 57.384 56.287 -0.021 0.000 1.070 202 K CB -0.085 32.405 32.500 -0.016 0.000 0.887 202 K HN 0.773 nan 8.250 nan 0.000 0.481 203 G N 3.233 112.021 108.800 -0.020 0.000 2.199 203 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.254 203 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.254 203 G C -0.117 174.771 174.900 -0.021 0.000 0.982 203 G CA 0.267 45.356 45.100 -0.018 0.000 0.632 203 G HN 0.600 nan 8.290 nan 0.000 0.529 204 K N 0.925 121.308 120.400 -0.029 0.000 2.098 204 K HA 0.453 4.773 4.320 -0.000 0.000 0.257 204 K C 0.322 176.896 176.600 -0.044 0.000 0.999 204 K CA -0.522 55.743 56.287 -0.036 0.000 0.924 204 K CB 0.993 33.466 32.500 -0.046 0.000 1.028 204 K HN 0.415 nan 8.250 nan 0.000 0.466 205 E N 1.471 121.643 120.200 -0.046 0.000 2.383 205 E HA 0.050 4.400 4.350 -0.000 0.000 0.264 205 E C -0.120 176.431 176.600 -0.080 0.000 1.050 205 E CA -0.159 56.211 56.400 -0.049 0.000 0.896 205 E CB 0.548 30.227 29.700 -0.035 0.000 0.982 205 E HN 0.272 nan 8.360 nan 0.000 0.424 206 M N 2.242 121.800 119.600 -0.070 0.000 2.240 206 M HA -0.079 4.401 4.480 -0.000 0.000 0.346 206 M C 0.538 176.758 176.300 -0.134 0.000 1.236 206 M CA 0.786 56.034 55.300 -0.087 0.000 0.986 206 M CB 0.129 32.696 32.600 -0.056 0.000 1.786 206 M HN 0.324 nan 8.290 nan 0.000 0.457 207 R N 0.856 121.235 120.500 -0.203 0.000 2.652 207 R HA 0.358 4.698 4.340 -0.000 0.000 0.271 207 R C 0.251 176.502 176.300 -0.082 0.000 1.129 207 R CA 0.094 55.985 56.100 -0.349 0.000 1.200 207 R CB 0.661 30.684 30.300 -0.462 0.000 1.146 207 R HN 0.782 nan 8.270 nan 0.000 0.581 208 T N -2.587 112.051 114.554 0.140 0.000 2.927 208 T HA 0.404 4.754 4.350 -0.000 0.000 0.286 208 T C -1.962 172.836 174.700 0.163 0.000 1.040 208 T CA -1.809 60.398 62.100 0.178 0.000 1.010 208 T CB 1.691 70.699 68.868 0.233 0.000 1.177 208 T HN 0.328 nan 8.240 nan 0.000 0.546 209 P HA -0.052 nan 4.420 nan 0.000 0.220 209 P C 0.535 177.880 177.300 0.076 0.000 1.148 209 P CA 1.134 64.280 63.100 0.077 0.000 0.803 209 P CB -0.138 31.591 31.700 0.049 0.000 0.782 210 D N -0.426 120.009 120.400 0.059 0.000 2.133 210 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 210 D C 1.859 178.152 176.300 -0.012 0.000 0.997 210 D CA 1.446 55.440 54.000 -0.011 0.000 0.840 210 D CB -1.360 39.387 40.800 -0.088 0.000 0.947 210 D HN 0.371 nan 8.370 nan 0.000 0.452 211 H N 0.409 119.506 119.070 0.045 0.000 2.423 211 H HA 0.017 4.573 4.556 -0.000 0.000 0.297 211 H C 1.931 177.328 175.328 0.115 0.000 1.075 211 H CA 1.255 57.344 56.048 0.068 0.000 1.342 211 H CB 0.043 29.832 29.762 0.044 0.000 1.395 211 H HN 0.287 nan 8.280 nan 0.000 0.530 212 E N 0.297 120.625 120.200 0.213 0.000 2.047 212 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 212 E C 1.549 178.281 176.600 0.220 0.000 0.987 212 E CA 1.085 57.602 56.400 0.196 0.000 0.799 212 E CB 0.076 29.842 29.700 0.109 0.000 0.752 212 E HN 0.491 nan 8.360 nan 0.000 0.449 213 D N 0.345 120.819 120.400 0.122 0.000 2.104 213 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 213 D C 2.031 178.397 176.300 0.110 0.000 0.994 213 D CA 1.452 55.498 54.000 0.076 0.000 0.830 213 D CB -0.449 40.357 40.800 0.009 0.000 0.959 213 D HN 0.107 nan 8.370 nan 0.000 0.452 214 T N 0.680 115.298 114.554 0.106 0.000 2.708 214 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 214 T C 1.738 176.515 174.700 0.128 0.000 1.037 214 T CA 0.864 63.015 62.100 0.085 0.000 1.146 214 T CB -0.555 68.341 68.868 0.047 0.000 0.865 214 T HN 0.142 nan 8.240 nan 0.000 0.435 215 F N 0.874 120.876 119.950 0.086 0.000 2.095 215 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 215 F C 1.827 177.656 175.800 0.049 0.000 1.104 215 F CA 1.191 59.237 58.000 0.076 0.000 1.232 215 F CB -0.473 38.596 39.000 0.115 0.000 0.987 215 F HN 0.093 nan 8.300 nan 0.000 0.475 216 F N 0.680 120.627 119.950 -0.004 0.000 2.206 216 F HA -0.007 4.520 4.527 0.000 0.000 0.298 216 F C 2.485 178.205 175.800 -0.132 0.000 1.090 216 F CA 1.281 59.218 58.000 -0.105 0.000 1.323 216 F CB -0.415 38.608 39.000 0.039 0.000 1.028 216 F HN -0.193 nan 8.300 nan 0.000 0.492 217 R N 0.027 120.552 120.500 0.043 0.000 2.073 217 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 217 R C 1.818 178.066 176.300 -0.087 0.000 1.134 217 R CA 1.660 57.757 56.100 -0.004 0.000 0.952 217 R CB -0.591 29.713 30.300 0.006 0.000 0.850 217 R HN 0.163 nan 8.270 nan 0.000 0.433 218 D N 0.666 120.983 120.400 -0.139 0.000 2.133 218 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 218 D C 1.784 177.919 176.300 -0.275 0.000 0.997 218 D CA 1.034 54.925 54.000 -0.182 0.000 0.840 218 D CB -0.144 40.546 40.800 -0.183 0.000 0.947 218 D HN 0.042 nan 8.370 nan 0.000 0.452 219 L N 0.115 121.055 121.223 -0.472 0.000 2.023 219 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 219 L C 1.944 178.604 176.870 -0.349 0.000 1.073 219 L CA 1.430 55.939 54.840 -0.552 0.000 0.745 219 L CB -0.074 41.387 42.059 -0.997 0.000 0.900 219 L HN 0.090 nan 8.230 nan 0.000 0.435 220 V N -4.667 115.075 119.914 -0.286 0.000 3.398 220 V HA 0.601 4.721 4.120 -0.000 0.000 0.298 220 V C 1.152 177.247 176.094 0.001 0.000 1.496 220 V CA 0.276 62.506 62.300 -0.116 0.000 1.044 220 V CB -0.107 31.683 31.823 -0.056 0.000 0.880 220 V HN 0.541 nan 8.190 nan 0.000 0.443 221 G N -0.209 108.595 108.800 0.006 0.000 2.157 221 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 221 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 221 G C -0.355 174.659 174.900 0.190 0.000 0.979 221 G CA 0.601 45.741 45.100 0.066 0.000 0.650 221 G HN 1.357 nan 8.290 nan 0.000 0.529 222 Y N -0.050 120.293 120.300 0.071 0.000 2.558 222 Y HA 0.627 5.177 4.550 -0.000 0.000 0.333 222 Y C -0.855 175.161 175.900 0.193 0.000 1.125 222 Y CA -0.552 57.610 58.100 0.103 0.000 1.039 222 Y CB 1.805 40.316 38.460 0.085 0.000 1.331 222 Y HN 0.596 nan 8.280 nan 0.000 0.456 223 S N 5.905 121.180 115.700 -0.709 0.000 2.594 223 S HA 0.407 4.877 4.470 -0.000 0.000 0.296 223 S C 0.228 174.232 174.600 -0.994 0.000 1.124 223 S CA -0.674 57.203 58.200 -0.538 0.000 1.011 223 S CB 1.048 64.129 63.200 -0.198 0.000 1.016 223 S HN 0.878 nan 8.310 nan 0.000 0.485 224 I N 4.162 124.396 120.570 -0.560 0.000 2.676 224 I HA 0.223 4.393 4.170 -0.000 0.000 0.259 224 I C 1.014 177.027 176.117 -0.173 0.000 1.194 224 I CA 1.509 62.660 61.300 -0.248 0.000 1.473 224 I CB -0.357 37.652 38.000 0.016 0.000 1.096 224 I HN 1.036 nan 8.210 nan 0.000 0.443 225 G N -0.315 108.375 108.800 -0.184 0.000 2.707 225 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.686 225 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.686 225 G C 0.455 175.322 174.900 -0.055 0.000 1.315 225 G CA -0.082 44.960 45.100 -0.097 0.000 0.832 225 G HN 0.273 nan 8.290 nan 0.000 0.573 226 T N -1.433 113.121 114.554 -0.001 0.000 2.942 226 T HA 0.072 4.422 4.350 -0.000 0.000 0.265 226 T C 2.446 177.217 174.700 0.119 0.000 1.062 226 T CA 2.069 64.210 62.100 0.068 0.000 1.139 226 T CB -0.053 68.876 68.868 0.100 0.000 0.883 226 T HN 1.240 nan 8.240 nan 0.000 0.468 227 L N 2.201 123.459 121.223 0.058 0.000 2.044 227 L HA 0.351 4.691 4.340 -0.000 0.000 0.205 227 L C 2.732 179.619 176.870 0.028 0.000 1.075 227 L CA 2.029 56.902 54.840 0.054 0.000 0.747 227 L CB -1.323 40.744 42.059 0.013 0.000 0.903 227 L HN 0.337 nan 8.230 nan 0.000 0.435 228 G N -0.047 108.749 108.800 -0.006 0.000 2.505 228 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.220 228 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.220 228 G C 1.625 176.480 174.900 -0.074 0.000 1.145 228 G CA 1.216 46.303 45.100 -0.022 0.000 0.761 228 G HN 0.437 nan 8.290 nan 0.000 0.571 229 I N 0.497 120.972 120.570 -0.158 0.000 2.361 229 I HA -0.085 4.085 4.170 -0.000 0.000 0.251 229 I C 2.402 178.264 176.117 -0.424 0.000 1.133 229 I CA 1.275 62.385 61.300 -0.317 0.000 1.413 229 I CB -0.395 37.344 38.000 -0.435 0.000 1.073 229 I HN 0.315 nan 8.210 nan 0.000 0.424 230 H N -0.573 118.357 119.070 -0.233 0.000 2.403 230 H HA 0.078 4.634 4.556 0.000 0.000 0.298 230 H C 2.351 177.600 175.328 -0.131 0.000 1.059 230 H CA 1.138 57.057 56.048 -0.214 0.000 1.363 230 H CB -0.088 29.562 29.762 -0.185 0.000 1.410 230 H HN 0.193 nan 8.280 nan 0.000 0.528 231 R N 0.003 120.498 120.500 -0.008 0.000 2.091 231 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 231 R C 2.000 178.282 176.300 -0.031 0.000 1.136 231 R CA 1.288 57.379 56.100 -0.015 0.000 0.959 231 R CB -0.339 29.957 30.300 -0.007 0.000 0.856 231 R HN 0.187 nan 8.270 nan 0.000 0.437 232 L N 0.165 121.358 121.223 -0.050 0.000 2.005 232 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 232 L C 2.174 179.015 176.870 -0.048 0.000 1.072 232 L CA 2.224 57.040 54.840 -0.040 0.000 0.744 232 L CB -1.077 40.954 42.059 -0.046 0.000 0.895 232 L HN 0.199 nan 8.230 nan 0.000 0.433 233 G N -0.451 108.296 108.800 -0.088 0.000 2.440 233 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.218 233 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.218 233 G C 1.585 176.455 174.900 -0.049 0.000 1.154 233 G CA 1.017 46.076 45.100 -0.068 0.000 0.767 233 G HN 0.402 nan 8.290 nan 0.000 0.552 234 L N 0.259 121.455 121.223 -0.046 0.000 2.017 234 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 234 L C 2.572 179.379 176.870 -0.105 0.000 1.073 234 L CA 1.796 56.607 54.840 -0.049 0.000 0.745 234 L CB -0.696 41.355 42.059 -0.012 0.000 0.894 234 L HN 0.226 nan 8.230 nan 0.000 0.432 235 L N -1.185 119.983 121.223 -0.092 0.000 2.056 235 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 235 L C 2.279 179.034 176.870 -0.192 0.000 1.078 235 L CA 1.695 56.456 54.840 -0.133 0.000 0.749 235 L CB -0.459 41.559 42.059 -0.068 0.000 0.901 235 L HN 0.282 nan 8.230 nan 0.000 0.433 236 L N -0.711 120.454 121.223 -0.097 0.000 2.056 236 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 236 L C 2.739 179.508 176.870 -0.169 0.000 1.078 236 L CA 1.494 56.309 54.840 -0.042 0.000 0.749 236 L CB -0.763 41.351 42.059 0.091 0.000 0.901 236 L HN 0.532 nan 8.230 nan 0.000 0.433 237 S N -0.133 115.477 115.700 -0.151 0.000 2.371 237 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 237 S C 1.947 176.395 174.600 -0.253 0.000 1.029 237 S CA 0.693 58.784 58.200 -0.183 0.000 0.978 237 S CB -0.633 62.523 63.200 -0.074 0.000 0.833 237 S HN 0.334 nan 8.310 nan 0.000 0.466 238 L N 1.302 122.344 121.223 -0.301 0.000 2.141 238 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 238 L C 2.866 179.574 176.870 -0.269 0.000 1.094 238 L CA 1.144 55.726 54.840 -0.430 0.000 0.763 238 L CB -0.784 40.777 42.059 -0.830 0.000 0.908 238 L HN 0.355 nan 8.230 nan 0.000 0.437 239 S N 0.176 115.641 115.700 -0.392 0.000 2.368 239 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 239 S C 2.260 176.707 174.600 -0.255 0.000 1.029 239 S CA 1.146 59.052 58.200 -0.490 0.000 0.988 239 S CB -0.239 62.124 63.200 -1.395 0.000 0.838 239 S HN 0.484 nan 8.310 nan 0.000 0.462 240 A N 1.091 123.682 122.820 -0.382 0.000 1.892 240 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 240 A C 2.314 179.786 177.584 -0.186 0.000 1.188 240 A CA 1.846 53.645 52.037 -0.396 0.000 0.631 240 A CB -0.908 17.320 19.000 -1.286 0.000 0.822 240 A HN 0.367 nan 8.150 nan 0.000 0.447 241 V N -1.549 118.302 119.914 -0.105 0.000 2.591 241 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 241 V C 2.205 178.413 176.094 0.190 0.000 1.053 241 V CA 1.662 64.041 62.300 0.132 0.000 1.068 241 V CB -0.849 31.080 31.823 0.176 0.000 0.689 241 V HN 0.643 nan 8.190 nan 0.000 0.462 242 F N 0.648 120.638 119.950 0.065 0.000 2.102 242 F HA -0.183 4.344 4.527 0.000 0.000 0.298 242 F C 1.967 177.676 175.800 -0.152 0.000 1.105 242 F CA 1.794 59.773 58.000 -0.036 0.000 1.239 242 F CB -0.351 38.580 39.000 -0.116 0.000 0.991 242 F HN 0.153 nan 8.300 nan 0.000 0.474 243 F N 0.319 120.317 119.950 0.079 0.000 2.325 243 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 243 F C 2.572 178.368 175.800 -0.008 0.000 1.090 243 F CA 1.256 59.261 58.000 0.009 0.000 1.392 243 F CB -1.009 38.092 39.000 0.168 0.000 1.053 243 F HN -0.081 nan 8.300 nan 0.000 0.521 244 S N 0.232 116.060 115.700 0.213 0.000 2.343 244 S HA -0.222 4.248 4.470 -0.000 0.000 0.219 244 S C 2.459 177.134 174.600 0.125 0.000 1.033 244 S CA 1.206 59.536 58.200 0.217 0.000 1.014 244 S CB -0.882 62.500 63.200 0.304 0.000 0.915 244 S HN 0.370 nan 8.310 nan 0.000 0.435 245 A N 1.708 124.547 122.820 0.031 0.000 1.883 245 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 245 A C 2.133 179.667 177.584 -0.084 0.000 1.186 245 A CA 1.354 53.383 52.037 -0.014 0.000 0.624 245 A CB -0.923 18.032 19.000 -0.075 0.000 0.822 245 A HN 0.448 nan 8.150 nan 0.000 0.444 246 L N 0.305 121.360 121.223 -0.280 0.000 2.012 246 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 246 L C 2.917 179.754 176.870 -0.054 0.000 1.073 246 L CA 2.473 57.153 54.840 -0.267 0.000 0.748 246 L CB -0.648 41.141 42.059 -0.451 0.000 0.891 246 L HN 0.779 nan 8.230 nan 0.000 0.431 247 C N -0.476 118.834 119.300 0.017 0.000 2.419 247 C HA -0.147 4.312 4.460 -0.000 0.000 0.281 247 C C 2.602 177.684 174.990 0.153 0.000 1.336 247 C CA 0.197 59.238 59.018 0.039 0.000 1.770 247 C CB -0.578 27.211 27.740 0.081 0.000 1.929 247 C HN 0.532 nan 8.230 nan 0.000 0.509 248 M N 0.049 119.764 119.600 0.191 0.000 2.447 248 M HA 0.191 4.671 4.480 -0.000 0.000 0.266 248 M C 2.044 178.459 176.300 0.191 0.000 1.120 248 M CA 0.842 56.290 55.300 0.247 0.000 1.166 248 M CB -1.196 31.566 32.600 0.270 0.000 1.349 248 M HN 0.408 nan 8.290 nan 0.000 0.463 249 I N 1.808 122.457 120.570 0.131 0.000 2.454 249 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 249 I C 2.079 178.260 176.117 0.107 0.000 1.156 249 I CA 1.090 62.456 61.300 0.111 0.000 1.433 249 I CB -0.284 37.752 38.000 0.060 0.000 1.082 249 I HN 0.307 nan 8.210 nan 0.000 0.432 250 I N -3.290 117.354 120.570 0.123 0.000 3.419 250 I HA 0.079 4.249 4.170 -0.000 0.000 0.286 250 I C 0.325 176.579 176.117 0.228 0.000 1.268 250 I CA 0.218 61.616 61.300 0.162 0.000 1.414 250 I CB -0.795 37.304 38.000 0.165 0.000 1.074 250 I HN -0.076 nan 8.210 nan 0.000 0.457 251 T N 2.598 117.287 114.554 0.225 0.000 2.728 251 T HA 0.513 4.863 4.350 -0.000 0.000 0.296 251 T C 0.947 175.662 174.700 0.025 0.000 0.940 251 T CA 0.467 62.651 62.100 0.139 0.000 1.013 251 T CB 1.098 70.106 68.868 0.234 0.000 0.912 251 T HN 0.651 nan 8.240 nan 0.000 0.484 252 G N 2.911 111.724 108.800 0.020 0.000 2.175 252 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 252 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 252 G C 0.783 175.738 174.900 0.091 0.000 0.982 252 G CA 0.929 46.096 45.100 0.112 0.000 0.641 252 G HN 0.917 nan 8.290 nan 0.000 0.527 253 T N -1.803 112.834 114.554 0.140 0.000 3.447 253 T HA 0.418 4.768 4.350 -0.000 0.000 0.218 253 T C 2.438 177.262 174.700 0.207 0.000 0.972 253 T CA 1.095 63.273 62.100 0.130 0.000 1.264 253 T CB -0.431 68.487 68.868 0.083 0.000 1.284 253 T HN 0.942 nan 8.240 nan 0.000 0.361 254 I N -2.751 117.917 120.570 0.163 0.000 2.716 254 I HA 0.356 4.526 4.170 -0.000 0.000 0.259 254 I C 0.756 176.923 176.117 0.085 0.000 1.172 254 I CA -0.122 61.264 61.300 0.144 0.000 1.478 254 I CB 0.216 38.292 38.000 0.128 0.000 1.104 254 I HN 0.329 nan 8.210 nan 0.000 0.439 255 W N 2.717 123.909 121.300 -0.179 0.000 2.683 255 W HA 0.357 5.017 4.660 -0.000 0.000 0.329 255 W C -1.273 174.981 176.519 -0.441 0.000 1.037 255 W CA -0.892 56.136 57.345 -0.528 0.000 1.232 255 W CB 2.018 30.965 29.460 -0.855 0.000 1.390 255 W HN 0.192 nan 8.180 nan 0.000 0.465 256 F N 1.259 120.720 119.950 -0.815 0.000 2.915 256 F HA 0.351 4.878 4.527 -0.000 0.000 0.347 256 F C 0.254 175.851 175.800 -0.339 0.000 1.104 256 F CA -0.633 57.167 58.000 -0.334 0.000 1.126 256 F CB -0.357 38.555 39.000 -0.147 0.000 1.145 256 F HN -0.099 nan 8.300 nan 0.000 0.541 257 D N 0.815 120.596 120.400 -1.031 0.000 2.496 257 D HA 0.159 4.799 4.640 -0.000 0.000 0.283 257 D C -0.029 176.247 176.300 -0.040 0.000 1.214 257 D CA -0.203 53.475 54.000 -0.537 0.000 1.089 257 D CB 0.387 40.706 40.800 -0.802 0.000 1.141 257 D HN 0.042 nan 8.370 nan 0.000 0.580 258 Q N 0.031 119.923 119.800 0.153 0.000 2.293 258 Q HA 0.026 4.366 4.340 -0.000 0.000 0.263 258 Q C 0.746 177.102 176.000 0.594 0.000 1.002 258 Q CA -0.019 55.993 55.803 0.348 0.000 0.910 258 Q CB 0.769 29.651 28.738 0.239 0.000 1.185 258 Q HN 0.539 nan 8.270 nan 0.000 0.401 259 W N 2.136 123.793 121.300 0.594 0.000 2.325 259 W HA -0.223 4.437 4.660 -0.000 0.000 0.299 259 W C 2.042 178.786 176.519 0.375 0.000 1.215 259 W CA 0.885 58.450 57.345 0.366 0.000 1.244 259 W CB -0.001 29.509 29.460 0.083 0.000 1.140 259 W HN 0.534 nan 8.180 nan 0.000 0.523 260 V N 0.925 121.125 119.914 0.476 0.000 2.380 260 V HA -0.309 3.810 4.120 -0.000 0.000 0.251 260 V C 1.553 177.851 176.094 0.340 0.000 1.063 260 V CA 2.447 64.796 62.300 0.081 0.000 1.055 260 V CB -0.473 31.079 31.823 -0.452 0.000 0.657 260 V HN 0.096 nan 8.190 nan 0.000 0.455 261 D N -1.632 119.001 120.400 0.388 0.000 2.312 261 D HA -0.157 4.483 4.640 -0.000 0.000 0.211 261 D C 1.555 178.107 176.300 0.420 0.000 0.964 261 D CA 1.033 55.253 54.000 0.366 0.000 0.877 261 D CB -0.231 40.776 40.800 0.345 0.000 0.924 261 D HN 0.809 nan 8.370 nan 0.000 0.515 262 W N 0.499 121.893 121.300 0.158 0.000 2.350 262 W HA -0.197 4.463 4.660 -0.000 0.000 0.289 262 W C 1.266 177.762 176.519 -0.039 0.000 1.215 262 W CA 0.973 58.173 57.345 -0.243 0.000 1.236 262 W CB -0.475 28.500 29.460 -0.808 0.000 1.130 262 W HN -0.042 nan 8.180 nan 0.000 0.541 263 W N 0.564 121.977 121.300 0.188 0.000 2.595 263 W HA -0.047 4.613 4.660 -0.000 0.000 0.257 263 W C 2.334 178.712 176.519 -0.235 0.000 1.267 263 W CA 1.095 58.397 57.345 -0.071 0.000 1.300 263 W CB -0.820 28.703 29.460 0.104 0.000 1.120 263 W HN -0.009 nan 8.180 nan 0.000 0.618 264 Q N 0.242 120.086 119.800 0.073 0.000 2.234 264 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 264 Q C 2.158 178.144 176.000 -0.023 0.000 0.980 264 Q CA 1.693 57.520 55.803 0.039 0.000 0.869 264 Q CB -0.860 27.929 28.738 0.086 0.000 0.912 264 Q HN 0.667 nan 8.270 nan 0.000 0.436 265 W N 0.006 121.216 121.300 -0.150 0.000 2.331 265 W HA -0.230 4.430 4.660 -0.000 0.000 0.291 265 W C 1.439 177.920 176.519 -0.063 0.000 1.214 265 W CA 0.457 57.694 57.345 -0.180 0.000 1.228 265 W CB -1.071 28.172 29.460 -0.362 0.000 1.135 265 W HN 0.321 nan 8.180 nan 0.000 0.537 266 W N 2.355 123.042 121.300 -1.021 0.000 2.441 266 W HA -0.122 4.538 4.660 -0.000 0.000 0.302 266 W C 2.107 178.490 176.519 -0.226 0.000 1.191 266 W CA 1.936 58.731 57.345 -0.917 0.000 1.327 266 W CB -0.702 28.114 29.460 -1.073 0.000 1.128 266 W HN -0.229 nan 8.180 nan 0.000 0.522 267 V N 1.737 121.632 119.914 -0.031 0.000 2.407 267 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 267 V C 1.887 177.979 176.094 -0.002 0.000 1.055 267 V CA 1.843 64.125 62.300 -0.030 0.000 1.049 267 V CB -0.875 30.950 31.823 0.004 0.000 0.662 267 V HN -0.120 nan 8.190 nan 0.000 0.455 268 K N 0.061 120.439 120.400 -0.036 0.000 2.505 268 K HA 0.244 4.564 4.320 -0.000 0.000 0.192 268 K C 0.304 176.810 176.600 -0.157 0.000 1.025 268 K CA 0.022 56.281 56.287 -0.047 0.000 1.086 268 K CB -0.805 31.688 32.500 -0.013 0.000 0.840 268 K HN 0.385 nan 8.250 nan 0.000 0.514 269 L N 2.376 123.398 121.223 -0.335 0.000 2.499 269 L HA 0.009 4.349 4.340 -0.000 0.000 0.273 269 L C -1.041 175.333 176.870 -0.826 0.000 1.195 269 L CA -1.084 53.278 54.840 -0.797 0.000 0.882 269 L CB 0.477 41.559 42.059 -1.628 0.000 1.133 269 L HN 0.047 nan 8.230 nan 0.000 0.483 270 P HA -0.212 nan 4.420 nan 0.000 0.216 270 P C 1.273 178.474 177.300 -0.165 0.000 1.153 270 P CA 1.696 64.655 63.100 -0.235 0.000 0.858 270 P CB -0.170 31.509 31.700 -0.036 0.000 0.789 271 W N 0.024 121.128 121.300 -0.327 0.000 2.341 271 W HA -0.105 4.555 4.660 -0.000 0.000 0.283 271 W C 1.388 177.814 176.519 -0.154 0.000 1.215 271 W CA 0.899 58.058 57.345 -0.310 0.000 1.211 271 W CB -2.412 26.763 29.460 -0.475 0.000 1.131 271 W HN 0.317 nan 8.180 nan 0.000 0.552 272 W N -1.953 119.286 121.300 -0.102 0.000 2.079 272 W HA 0.701 5.361 4.660 -0.000 0.000 0.285 272 W C 1.672 178.108 176.519 -0.138 0.000 0.891 272 W CA -0.880 56.405 57.345 -0.100 0.000 1.308 272 W CB -1.255 28.136 29.460 -0.114 0.000 1.047 272 W HN -0.147 nan 8.180 nan 0.000 0.522 273 A N 1.997 124.922 122.820 0.175 0.000 1.997 273 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 273 A C 1.665 179.283 177.584 0.055 0.000 1.172 273 A CA 2.243 54.333 52.037 0.088 0.000 0.645 273 A CB -0.619 18.378 19.000 -0.006 0.000 0.813 273 A HN 0.378 nan 8.150 nan 0.000 0.454 274 N N -0.863 117.872 118.700 0.058 0.000 2.184 274 N HA 0.222 4.962 4.740 -0.000 0.000 0.206 274 N C -0.197 175.339 175.510 0.043 0.000 1.151 274 N CA -0.046 53.028 53.050 0.039 0.000 0.878 274 N CB 0.407 38.912 38.487 0.029 0.000 1.014 274 N HN 0.457 nan 8.380 nan 0.000 0.512 275 I N 2.905 123.512 120.570 0.063 0.000 2.533 275 I HA 0.132 4.302 4.170 -0.000 0.000 0.284 275 I C -1.881 174.252 176.117 0.027 0.000 1.109 275 I CA -1.314 60.018 61.300 0.054 0.000 1.412 275 I CB 0.217 38.266 38.000 0.082 0.000 1.396 275 I HN -0.249 nan 8.210 nan 0.000 0.543 276 P HA 0.439 nan 4.420 nan 0.000 0.276 276 P C 0.135 177.436 177.300 0.001 0.000 1.252 276 P CA 0.109 63.214 63.100 0.008 0.000 0.802 276 P CB 0.794 32.500 31.700 0.009 0.000 1.035 277 G N -1.058 107.738 108.800 -0.005 0.000 2.685 277 G HA2 0.400 4.360 3.960 -0.000 0.000 0.387 277 G HA3 0.400 4.360 3.960 -0.000 0.000 0.387 277 G C 0.058 174.944 174.900 -0.024 0.000 1.324 277 G CA 0.008 45.101 45.100 -0.011 0.000 0.878 277 G HN 1.073 nan 8.290 nan 0.000 0.527 278 G N -1.532 107.251 108.800 -0.028 0.000 2.601 278 G HA2 0.061 4.021 3.960 -0.000 0.000 0.252 278 G HA3 0.061 4.021 3.960 -0.000 0.000 0.252 278 G C 0.917 175.796 174.900 -0.035 0.000 1.294 278 G CA 0.640 45.716 45.100 -0.040 0.000 0.912 278 G HN 1.636 nan 8.290 nan 0.000 0.574 279 I N 0.759 121.303 120.570 -0.043 0.000 2.585 279 I HA 0.057 4.227 4.170 -0.000 0.000 0.254 279 I C 1.796 177.897 176.117 -0.028 0.000 1.129 279 I CA 1.161 62.441 61.300 -0.032 0.000 1.455 279 I CB -0.891 37.088 38.000 -0.034 0.000 1.111 279 I HN 0.451 nan 8.210 nan 0.000 0.433 280 N N 1.191 119.868 118.700 -0.038 0.000 2.279 280 N HA 0.272 5.012 4.740 -0.000 0.000 0.226 280 N C 0.559 176.055 175.510 -0.024 0.000 1.126 280 N CA 0.194 53.226 53.050 -0.029 0.000 0.846 280 N CB 1.558 40.023 38.487 -0.036 0.000 1.050 280 N HN 0.309 nan 8.380 nan 0.000 0.502 281 G N 0.000 108.787 108.800 -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 -0.012 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925