REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rzz_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HENTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.533 177.584 -0.085 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 L N 1.081 122.235 121.223 -0.115 0.000 2.323 2 L HA 0.671 5.011 4.340 -0.000 0.000 0.265 2 L C 0.133 176.880 176.870 -0.205 0.000 1.012 2 L CA -0.443 54.294 54.840 -0.171 0.000 0.820 2 L CB 1.439 43.390 42.059 -0.180 0.000 1.334 2 L HN 0.738 nan 8.230 nan 0.000 0.427 3 L N 0.630 121.665 121.223 -0.313 0.000 2.467 3 L HA 0.110 4.450 4.340 -0.000 0.000 0.270 3 L C 1.412 178.037 176.870 -0.409 0.000 1.205 3 L CA 0.003 54.566 54.840 -0.462 0.000 0.828 3 L CB 0.825 42.353 42.059 -0.884 0.000 1.101 3 L HN 0.936 nan 8.230 nan 0.000 0.479 4 S N 0.939 116.461 115.700 -0.297 0.000 2.528 4 S HA -0.186 4.283 4.470 -0.000 0.000 0.244 4 S C 0.816 175.416 174.600 -0.000 0.000 0.982 4 S CA 0.917 59.052 58.200 -0.108 0.000 0.953 4 S CB -0.524 62.670 63.200 -0.010 0.000 0.754 4 S HN 0.672 nan 8.310 nan 0.000 0.529 5 F N -0.403 119.562 119.950 0.025 0.000 2.772 5 F HA 0.595 5.122 4.527 -0.000 0.000 0.316 5 F C 1.288 177.176 175.800 0.146 0.000 1.114 5 F CA -1.117 56.922 58.000 0.066 0.000 1.191 5 F CB -0.197 38.854 39.000 0.085 0.000 1.065 5 F HN 0.190 nan 8.300 nan 0.000 0.534 6 E N 1.491 121.691 120.200 0.000 0.000 2.086 6 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 6 E C 2.301 178.963 176.600 0.104 0.000 0.975 6 E CA 0.593 57.053 56.400 0.099 0.000 0.813 6 E CB -0.047 29.547 29.700 -0.176 0.000 0.768 6 E HN 0.429 nan 8.360 nan 0.000 0.457 7 R N 1.361 121.848 120.500 -0.021 0.000 2.134 7 R HA -0.251 4.089 4.340 -0.000 0.000 0.248 7 R C 2.370 178.630 176.300 -0.066 0.000 1.143 7 R CA 2.675 58.734 56.100 -0.068 0.000 0.957 7 R CB -0.398 29.862 30.300 -0.067 0.000 0.867 7 R HN 0.153 nan 8.270 nan 0.000 0.441 8 K N -1.207 119.131 120.400 -0.103 0.000 2.360 8 K HA -0.192 4.128 4.320 -0.000 0.000 0.201 8 K C 1.068 177.505 176.600 -0.272 0.000 1.046 8 K CA 1.701 57.857 56.287 -0.218 0.000 0.940 8 K CB -0.197 32.107 32.500 -0.327 0.000 0.748 8 K HN 0.365 nan 8.250 nan 0.000 0.465 9 Y N 1.156 121.452 120.300 -0.006 0.000 2.497 9 Y HA 0.186 4.736 4.550 -0.000 0.000 0.265 9 Y C 0.728 176.632 175.900 0.007 0.000 1.111 9 Y CA -0.280 57.827 58.100 0.011 0.000 1.288 9 Y CB 0.416 38.894 38.460 0.030 0.000 1.082 9 Y HN -0.113 nan 8.280 nan 0.000 0.536 10 R N 2.080 122.597 120.500 0.028 0.000 4.556 10 R HA 0.157 4.497 4.340 -0.000 0.000 0.197 10 R C -0.183 176.185 176.300 0.115 0.000 1.791 10 R CA -0.020 56.009 56.100 -0.119 0.000 1.526 10 R CB -1.005 28.939 30.300 -0.594 0.000 1.410 10 R HN 0.119 nan 8.270 nan 0.000 0.826 11 V N -1.428 118.620 119.914 0.224 0.000 3.096 11 V HA 0.646 4.766 4.120 -0.000 0.000 0.319 11 V C -2.145 174.107 176.094 0.263 0.000 1.082 11 V CA -2.565 59.851 62.300 0.194 0.000 1.022 11 V CB 1.710 33.602 31.823 0.115 0.000 1.103 11 V HN 0.178 nan 8.190 nan 0.000 0.455 12 P HA 0.618 nan 4.420 nan 0.000 0.276 12 P C 0.076 177.451 177.300 0.124 0.000 1.244 12 P CA 0.685 63.890 63.100 0.175 0.000 0.801 12 P CB 1.257 33.040 31.700 0.139 0.000 1.006 13 G N -0.768 108.095 108.800 0.105 0.000 2.539 13 G HA2 0.371 4.331 3.960 -0.000 0.000 0.686 13 G HA3 0.371 4.331 3.960 -0.000 0.000 0.686 13 G C 0.171 175.110 174.900 0.065 0.000 1.258 13 G CA 0.256 45.404 45.100 0.080 0.000 0.846 13 G HN 0.974 nan 8.290 nan 0.000 0.647 14 G N -1.305 107.536 108.800 0.068 0.000 2.259 14 G HA2 0.185 4.145 3.960 -0.000 0.000 0.217 14 G HA3 0.185 4.145 3.960 -0.000 0.000 0.217 14 G C 1.372 176.331 174.900 0.098 0.000 1.001 14 G CA 1.231 46.371 45.100 0.068 0.000 0.627 14 G HN 2.852 nan 8.290 nan 0.000 0.501 15 T N -0.263 114.360 114.554 0.115 0.000 2.906 15 T HA 0.511 4.861 4.350 -0.000 0.000 0.320 15 T C 1.525 176.318 174.700 0.155 0.000 1.088 15 T CA 0.587 62.785 62.100 0.165 0.000 1.120 15 T CB 1.166 70.129 68.868 0.158 0.000 1.000 15 T HN 0.448 nan 8.240 nan 0.000 0.550 16 L N 1.359 122.708 121.223 0.209 0.000 2.575 16 L HA 0.358 4.698 4.340 -0.000 0.000 0.228 16 L C -0.056 176.893 176.870 0.132 0.000 1.075 16 L CA -0.138 54.818 54.840 0.192 0.000 0.867 16 L CB 0.599 42.830 42.059 0.286 0.000 1.097 16 L HN 0.479 nan 8.230 nan 0.000 0.485 17 V N -0.861 119.107 119.914 0.090 0.000 2.888 17 V HA 0.594 4.714 4.120 -0.000 0.000 0.309 17 V C 0.543 176.602 176.094 -0.058 0.000 1.114 17 V CA -0.249 61.989 62.300 -0.104 0.000 0.940 17 V CB 1.556 33.108 31.823 -0.452 0.000 1.021 17 V HN 0.259 nan 8.190 nan 0.000 0.426 18 G N 2.758 111.512 108.800 -0.076 0.000 2.136 18 G HA2 0.064 4.024 3.960 -0.000 0.000 0.242 18 G HA3 0.064 4.024 3.960 -0.000 0.000 0.242 18 G C 1.100 175.997 174.900 -0.005 0.000 0.989 18 G CA 0.705 45.805 45.100 0.001 0.000 0.682 18 G HN 2.284 nan 8.290 nan 0.000 0.522 19 G N 1.005 109.808 108.800 0.006 0.000 2.684 19 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.332 19 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.332 19 G C 1.013 175.928 174.900 0.024 0.000 1.306 19 G CA 1.588 46.695 45.100 0.012 0.000 1.002 19 G HN 2.058 nan 8.290 nan 0.000 0.545 20 N N 1.116 119.819 118.700 0.006 0.000 2.336 20 N HA 0.252 4.992 4.740 -0.000 0.000 0.189 20 N C 2.090 177.588 175.510 -0.020 0.000 1.113 20 N CA 1.143 54.208 53.050 0.025 0.000 0.858 20 N CB -0.113 38.400 38.487 0.042 0.000 0.970 20 N HN 0.607 nan 8.380 nan 0.000 0.471 21 L N -0.735 120.404 121.223 -0.140 0.000 1.997 21 L HA -0.178 4.162 4.340 -0.000 0.000 0.216 21 L C 0.835 177.469 176.870 -0.393 0.000 1.074 21 L CA 1.681 56.298 54.840 -0.371 0.000 0.763 21 L CB -0.413 41.228 42.059 -0.698 0.000 0.890 21 L HN 0.146 nan 8.230 nan 0.000 0.434 22 F N -1.664 118.286 119.950 -0.000 0.000 2.641 22 F HA 0.129 4.656 4.527 -0.000 0.000 0.302 22 F C 0.664 176.100 175.800 -0.608 0.000 1.098 22 F CA -0.759 57.069 58.000 -0.286 0.000 1.318 22 F CB -0.263 38.550 39.000 -0.311 0.000 1.035 22 F HN -0.086 nan 8.300 nan 0.000 0.551 23 D N 2.217 122.569 120.400 -0.079 0.000 2.498 23 D HA 0.182 4.822 4.640 -0.000 0.000 0.229 23 D C -0.526 175.788 176.300 0.025 0.000 1.188 23 D CA 0.336 54.309 54.000 -0.045 0.000 1.028 23 D CB -0.512 40.350 40.800 0.104 0.000 1.087 23 D HN 0.155 nan 8.370 nan 0.000 0.510 24 F N -0.340 119.464 119.950 -0.243 0.000 2.817 24 F HA 0.618 5.145 4.527 -0.000 0.000 0.317 24 F C -1.454 174.204 175.800 -0.237 0.000 1.168 24 F CA -1.596 56.359 58.000 -0.076 0.000 0.911 24 F CB 0.880 39.928 39.000 0.079 0.000 1.337 24 F HN -0.122 nan 8.300 nan 0.000 0.464 25 W N 0.544 122.106 121.300 0.437 0.000 2.736 25 W HA 0.744 5.404 4.660 -0.000 0.000 0.355 25 W C -1.452 175.261 176.519 0.325 0.000 1.102 25 W CA -1.278 56.252 57.345 0.309 0.000 1.164 25 W CB 2.214 31.827 29.460 0.256 0.000 1.422 25 W HN 0.355 nan 8.180 nan 0.000 0.572 26 V N 2.222 122.437 119.914 0.502 0.000 2.385 26 V HA 0.480 4.600 4.120 -0.000 0.000 0.277 26 V C 0.659 176.982 176.094 0.382 0.000 1.012 26 V CA 0.383 62.899 62.300 0.360 0.000 0.832 26 V CB 0.549 32.533 31.823 0.268 0.000 1.028 26 V HN 0.977 nan 8.190 nan 0.000 0.436 27 G N 7.419 116.393 108.800 0.289 0.000 2.556 27 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.283 27 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.283 27 G C -0.943 174.090 174.900 0.221 0.000 1.177 27 G CA 0.437 45.677 45.100 0.233 0.000 0.978 27 G HN 0.557 nan 8.290 nan 0.000 0.554 28 P HA 0.214 nan 4.420 nan 0.000 0.230 28 P C 0.643 177.996 177.300 0.089 0.000 1.168 28 P CA 0.477 63.577 63.100 -0.000 0.000 0.793 28 P CB 0.063 31.644 31.700 -0.199 0.000 0.851 29 F N 0.491 120.600 119.950 0.265 0.000 2.484 29 F HA 0.165 4.692 4.527 -0.000 0.000 0.360 29 F C 1.147 177.134 175.800 0.312 0.000 1.101 29 F CA -0.284 57.866 58.000 0.251 0.000 1.251 29 F CB -0.105 38.990 39.000 0.158 0.000 1.132 29 F HN -0.090 nan 8.300 nan 0.000 0.570 30 Y N 2.935 123.351 120.300 0.193 0.000 2.352 30 Y HA 0.497 5.047 4.550 -0.000 0.000 0.326 30 Y C -0.031 175.730 175.900 -0.233 0.000 1.166 30 Y CA -0.855 57.066 58.100 -0.299 0.000 1.182 30 Y CB 0.962 39.201 38.460 -0.368 0.000 1.216 30 Y HN 0.418 nan 8.280 nan 0.000 0.474 31 V N 3.551 122.622 119.914 -1.405 0.000 3.064 31 V HA 0.536 4.656 4.120 -0.000 0.000 0.215 31 V C 0.872 176.305 176.094 -1.102 0.000 1.167 31 V CA 0.459 62.147 62.300 -1.021 0.000 1.286 31 V CB -1.010 30.235 31.823 -0.963 0.000 1.103 31 V HN 1.258 nan 8.190 nan 0.000 0.510 32 G N -0.595 107.535 108.800 -1.117 0.000 2.814 32 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.677 32 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.677 32 G C -0.013 174.667 174.900 -0.366 0.000 1.429 32 G CA 0.244 45.055 45.100 -0.482 0.000 0.868 32 G HN 0.565 nan 8.290 nan 0.000 0.553 33 F N 0.505 120.221 119.950 -0.391 0.000 2.091 33 F HA 0.037 4.564 4.527 -0.000 0.000 0.299 33 F C 2.366 177.747 175.800 -0.699 0.000 1.103 33 F CA 2.665 60.173 58.000 -0.819 0.000 1.228 33 F CB -0.323 38.250 39.000 -0.711 0.000 0.984 33 F HN 0.331 nan 8.300 nan 0.000 0.477 34 F N 0.480 120.260 119.950 -0.284 0.000 2.604 34 F HA 0.113 4.640 4.527 -0.000 0.000 0.298 34 F C 2.530 178.188 175.800 -0.238 0.000 1.131 34 F CA 0.845 58.684 58.000 -0.270 0.000 1.457 34 F CB -1.289 37.712 39.000 0.001 0.000 1.095 34 F HN 0.068 nan 8.300 nan 0.000 0.574 35 G N 0.185 108.873 108.800 -0.187 0.000 2.403 35 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 35 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 35 G C 1.811 176.610 174.900 -0.168 0.000 1.154 35 G CA 1.155 46.152 45.100 -0.171 0.000 0.784 35 G HN 0.344 nan 8.290 nan 0.000 0.538 36 V N -1.085 118.595 119.914 -0.390 0.000 2.488 36 V HA 0.246 4.366 4.120 -0.000 0.000 0.246 36 V C 2.900 178.829 176.094 -0.274 0.000 1.046 36 V CA 1.639 63.727 62.300 -0.353 0.000 1.053 36 V CB -0.807 30.674 31.823 -0.570 0.000 0.679 36 V HN 0.344 nan 8.190 nan 0.000 0.458 37 A N 0.756 123.279 122.820 -0.495 0.000 1.940 37 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 37 A C 2.336 179.956 177.584 0.060 0.000 1.176 37 A CA 2.767 54.587 52.037 -0.362 0.000 0.631 37 A CB -1.367 17.386 19.000 -0.411 0.000 0.814 37 A HN 0.582 nan 8.150 nan 0.000 0.446 38 T N -1.141 113.524 114.554 0.186 0.000 2.737 38 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 38 T C 1.599 176.435 174.700 0.227 0.000 1.038 38 T CA 1.459 63.755 62.100 0.326 0.000 1.144 38 T CB -0.373 68.735 68.868 0.400 0.000 0.866 38 T HN 0.475 nan 8.240 nan 0.000 0.434 39 F N 1.347 121.318 119.950 0.036 0.000 2.095 39 F HA -0.087 4.439 4.527 -0.000 0.000 0.298 39 F C 1.866 177.643 175.800 -0.038 0.000 1.104 39 F CA 1.015 59.008 58.000 -0.011 0.000 1.232 39 F CB -0.545 38.427 39.000 -0.047 0.000 0.987 39 F HN 0.161 nan 8.300 nan 0.000 0.475 40 F N 0.200 120.184 119.950 0.057 0.000 2.046 40 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 40 F C 1.982 177.655 175.800 -0.212 0.000 1.123 40 F CA 1.894 59.808 58.000 -0.144 0.000 1.199 40 F CB -1.125 37.629 39.000 -0.410 0.000 0.972 40 F HN -0.031 nan 8.300 nan 0.000 0.474 41 F N 0.730 120.550 119.950 -0.217 0.000 2.134 41 F HA -0.094 4.432 4.527 -0.000 0.000 0.299 41 F C 2.652 178.220 175.800 -0.387 0.000 1.097 41 F CA 1.318 59.101 58.000 -0.362 0.000 1.264 41 F CB -1.633 37.274 39.000 -0.154 0.000 1.001 41 F HN 0.100 nan 8.300 nan 0.000 0.479 42 A N -0.150 122.598 122.820 -0.121 0.000 1.930 42 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 42 A C 2.419 179.807 177.584 -0.327 0.000 1.175 42 A CA 1.705 53.603 52.037 -0.232 0.000 0.627 42 A CB -1.254 17.616 19.000 -0.218 0.000 0.815 42 A HN 0.302 nan 8.150 nan 0.000 0.443 43 A N -0.360 122.200 122.820 -0.433 0.000 1.855 43 A HA 0.000 4.320 4.320 -0.000 0.000 0.215 43 A C 2.140 179.531 177.584 -0.322 0.000 1.191 43 A CA 1.691 53.471 52.037 -0.427 0.000 0.613 43 A CB -0.756 17.962 19.000 -0.468 0.000 0.829 43 A HN 0.702 nan 8.150 nan 0.000 0.442 44 L N 0.266 121.245 121.223 -0.406 0.000 2.012 44 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 44 L C 2.405 179.124 176.870 -0.251 0.000 1.073 44 L CA 2.513 57.133 54.840 -0.366 0.000 0.748 44 L CB -1.121 40.591 42.059 -0.579 0.000 0.891 44 L HN 0.316 nan 8.230 nan 0.000 0.431 45 G N -0.370 108.277 108.800 -0.255 0.000 2.418 45 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 45 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 45 G C 1.638 176.442 174.900 -0.161 0.000 1.158 45 G CA 1.182 46.156 45.100 -0.210 0.000 0.771 45 G HN 0.494 nan 8.290 nan 0.000 0.545 46 I N 0.286 120.754 120.570 -0.170 0.000 2.315 46 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 46 I C 2.598 178.684 176.117 -0.050 0.000 1.117 46 I CA 0.556 61.787 61.300 -0.116 0.000 1.404 46 I CB -0.130 37.783 38.000 -0.145 0.000 1.071 46 I HN 0.153 nan 8.210 nan 0.000 0.419 47 I N 0.532 121.058 120.570 -0.074 0.000 2.179 47 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 47 I C 2.383 178.533 176.117 0.054 0.000 1.088 47 I CA 1.461 62.748 61.300 -0.021 0.000 1.357 47 I CB -0.171 37.780 38.000 -0.082 0.000 1.051 47 I HN 0.186 nan 8.210 nan 0.000 0.409 48 L N 0.104 121.340 121.223 0.022 0.000 2.201 48 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 48 L C 2.439 179.411 176.870 0.169 0.000 1.105 48 L CA 1.243 56.154 54.840 0.119 0.000 0.775 48 L CB -0.394 41.690 42.059 0.042 0.000 0.913 48 L HN 0.262 nan 8.230 nan 0.000 0.440 49 I N -0.070 120.555 120.570 0.092 0.000 2.202 49 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 49 I C 2.812 179.017 176.117 0.147 0.000 1.091 49 I CA 1.091 62.449 61.300 0.095 0.000 1.368 49 I CB -0.342 37.686 38.000 0.047 0.000 1.058 49 I HN 0.178 nan 8.210 nan 0.000 0.410 50 A N 0.016 122.958 122.820 0.204 0.000 1.940 50 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 50 A C 2.100 179.867 177.584 0.304 0.000 1.176 50 A CA 1.589 53.838 52.037 0.353 0.000 0.631 50 A CB -1.152 18.078 19.000 0.383 0.000 0.814 50 A HN 0.659 nan 8.150 nan 0.000 0.446 51 W N 0.586 121.926 121.300 0.067 0.000 2.388 51 W HA -0.087 4.573 4.660 -0.000 0.000 0.294 51 W C 2.640 179.134 176.519 -0.041 0.000 1.212 51 W CA 1.224 58.579 57.345 0.016 0.000 1.271 51 W CB -0.522 28.944 29.460 0.010 0.000 1.126 51 W HN 0.288 nan 8.180 nan 0.000 0.535 52 S N -0.260 115.439 115.700 -0.002 0.000 2.402 52 S HA -0.108 4.362 4.470 -0.000 0.000 0.229 52 S C 2.009 176.492 174.600 -0.196 0.000 1.021 52 S CA 1.478 59.586 58.200 -0.153 0.000 0.974 52 S CB -0.613 62.577 63.200 -0.016 0.000 0.800 52 S HN 0.247 nan 8.310 nan 0.000 0.484 53 A N 0.665 123.379 122.820 -0.177 0.000 1.898 53 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 53 A C 2.284 179.544 177.584 -0.539 0.000 1.181 53 A CA 1.559 53.405 52.037 -0.319 0.000 0.620 53 A CB -0.957 17.838 19.000 -0.342 0.000 0.819 53 A HN 0.411 nan 8.150 nan 0.000 0.442 54 V N 0.378 119.953 119.914 -0.565 0.000 2.287 54 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 54 V C 2.568 178.433 176.094 -0.382 0.000 1.053 54 V CA 2.080 64.082 62.300 -0.497 0.000 1.027 54 V CB -0.748 30.951 31.823 -0.207 0.000 0.646 54 V HN 0.584 nan 8.190 nan 0.000 0.447 55 L N -0.512 120.453 121.223 -0.431 0.000 2.131 55 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 55 L C 2.556 179.266 176.870 -0.267 0.000 1.092 55 L CA 1.686 56.295 54.840 -0.386 0.000 0.759 55 L CB -0.577 41.166 42.059 -0.527 0.000 0.903 55 L HN 0.420 nan 8.230 nan 0.000 0.435 56 Q N 0.382 120.032 119.800 -0.251 0.000 2.230 56 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 56 Q C 1.218 177.115 176.000 -0.172 0.000 0.963 56 Q CA 0.903 56.604 55.803 -0.170 0.000 0.866 56 Q CB 0.270 28.935 28.738 -0.122 0.000 0.931 56 Q HN 0.544 nan 8.270 nan 0.000 0.452 57 G N 0.511 109.164 108.800 -0.245 0.000 2.142 57 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 57 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 57 G C -0.094 174.667 174.900 -0.233 0.000 1.015 57 G CA 0.465 45.430 45.100 -0.225 0.000 0.716 57 G HN 0.415 nan 8.290 nan 0.000 0.508 58 T N -2.191 112.166 114.554 -0.328 0.000 2.894 58 T HA 0.543 4.893 4.350 -0.000 0.000 0.309 58 T C -0.256 174.254 174.700 -0.316 0.000 1.208 58 T CA -0.249 61.714 62.100 -0.229 0.000 1.016 58 T CB 1.044 69.872 68.868 -0.067 0.000 1.192 58 T HN 0.319 nan 8.240 nan 0.000 0.491 59 W N 1.968 123.289 121.300 0.035 0.000 3.008 59 W HA 0.367 5.027 4.660 -0.000 0.000 0.355 59 W C 1.044 177.589 176.519 0.043 0.000 1.095 59 W CA -0.701 56.665 57.345 0.036 0.000 1.738 59 W CB 0.641 30.120 29.460 0.031 0.000 1.091 59 W HN 0.493 nan 8.180 nan 0.000 0.574 60 N N 2.227 121.069 118.700 0.236 0.000 2.438 60 N HA 0.002 4.742 4.740 -0.000 0.000 0.267 60 N C -1.757 173.859 175.510 0.177 0.000 1.222 60 N CA -0.774 52.385 53.050 0.182 0.000 0.930 60 N CB 1.442 40.011 38.487 0.136 0.000 1.083 60 N HN -0.095 nan 8.380 nan 0.000 0.476 61 P HA -0.097 nan 4.420 nan 0.000 0.218 61 P C 0.877 178.279 177.300 0.171 0.000 1.149 61 P CA 1.109 64.299 63.100 0.150 0.000 0.817 61 P CB 0.348 32.119 31.700 0.119 0.000 0.785 62 Q N -1.473 118.453 119.800 0.211 0.000 2.435 62 Q HA 0.036 4.376 4.340 -0.000 0.000 0.207 62 Q C 1.432 177.620 176.000 0.313 0.000 0.956 62 Q CA 0.848 56.846 55.803 0.325 0.000 0.917 62 Q CB -0.109 28.824 28.738 0.326 0.000 0.997 62 Q HN 0.319 nan 8.270 nan 0.000 0.497 63 L N -0.366 120.981 121.223 0.207 0.000 2.609 63 L HA 0.253 4.593 4.340 -0.000 0.000 0.230 63 L C 0.949 177.909 176.870 0.149 0.000 1.064 63 L CA 0.079 55.023 54.840 0.172 0.000 0.873 63 L CB -0.122 42.008 42.059 0.118 0.000 1.139 63 L HN 0.088 nan 8.230 nan 0.000 0.490 64 I N 0.730 121.378 120.570 0.130 0.000 2.821 64 I HA -0.085 4.085 4.170 -0.000 0.000 0.294 64 I C 0.582 176.764 176.117 0.107 0.000 1.210 64 I CA 0.852 62.212 61.300 0.099 0.000 1.430 64 I CB 0.302 38.364 38.000 0.103 0.000 1.356 64 I HN 0.097 nan 8.210 nan 0.000 0.563 65 S N 5.637 121.395 115.700 0.096 0.000 2.603 65 S HA 0.467 4.937 4.470 -0.000 0.000 0.274 65 S C -0.919 173.699 174.600 0.030 0.000 1.168 65 S CA -0.664 57.560 58.200 0.041 0.000 0.963 65 S CB 1.297 64.521 63.200 0.040 0.000 1.078 65 S HN 0.266 nan 8.310 nan 0.000 0.477 66 V N 6.317 126.219 119.914 -0.019 0.000 2.333 66 V HA 0.449 4.569 4.120 -0.000 0.000 0.274 66 V C -0.969 175.058 176.094 -0.112 0.000 1.028 66 V CA -0.453 61.874 62.300 0.046 0.000 0.851 66 V CB 0.088 32.004 31.823 0.154 0.000 1.000 66 V HN 0.834 nan 8.190 nan 0.000 0.456 67 Y N 7.037 127.287 120.300 -0.082 0.000 2.320 67 Y HA 0.471 5.021 4.550 -0.000 0.000 0.324 67 Y C -1.606 174.025 175.900 -0.448 0.000 1.190 67 Y CA -2.316 55.626 58.100 -0.264 0.000 1.215 67 Y CB 1.065 39.423 38.460 -0.170 0.000 1.221 67 Y HN 0.415 nan 8.280 nan 0.000 0.486 68 P HA 0.198 nan 4.420 nan 0.000 0.279 68 P C -2.730 174.354 177.300 -0.359 0.000 1.282 68 P CA -1.813 60.670 63.100 -1.027 0.000 0.788 68 P CB 0.326 30.932 31.700 -1.823 0.000 1.139 69 P HA 0.139 nan 4.420 nan 0.000 0.275 69 P C -0.200 177.138 177.300 0.064 0.000 1.227 69 P CA 0.203 63.260 63.100 -0.073 0.000 0.781 69 P CB 0.093 31.769 31.700 -0.041 0.000 0.906 70 A N 3.075 126.016 122.820 0.200 0.000 2.475 70 A HA 0.025 4.345 4.320 -0.000 0.000 0.239 70 A C 1.605 179.232 177.584 0.071 0.000 1.087 70 A CA 0.005 52.106 52.037 0.106 0.000 0.779 70 A CB -0.609 18.451 19.000 0.100 0.000 1.036 70 A HN 0.651 nan 8.150 nan 0.000 0.506 71 L N 0.005 121.181 121.223 -0.077 0.000 2.129 71 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 71 L C 2.392 179.213 176.870 -0.082 0.000 1.087 71 L CA 2.088 56.842 54.840 -0.144 0.000 0.757 71 L CB -0.842 41.095 42.059 -0.204 0.000 0.896 71 L HN 0.899 nan 8.230 nan 0.000 0.434 72 E N -0.283 119.846 120.200 -0.119 0.000 2.065 72 E HA -0.278 4.072 4.350 -0.000 0.000 0.201 72 E C 1.990 178.467 176.600 -0.204 0.000 1.016 72 E CA 2.083 58.348 56.400 -0.225 0.000 0.818 72 E CB -0.376 29.067 29.700 -0.429 0.000 0.749 72 E HN 0.482 nan 8.360 nan 0.000 0.453 73 Y N 0.588 120.890 120.300 0.004 0.000 2.483 73 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 73 Y C 1.854 177.790 175.900 0.060 0.000 1.143 73 Y CA 0.777 58.906 58.100 0.048 0.000 1.289 73 Y CB -0.841 37.669 38.460 0.084 0.000 0.983 73 Y HN 0.209 nan 8.280 nan 0.000 0.556 74 G N 0.728 109.604 108.800 0.127 0.000 2.651 74 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.315 74 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.315 74 G C 0.535 175.438 174.900 0.006 0.000 1.258 74 G CA 0.633 45.758 45.100 0.041 0.000 1.002 74 G HN 0.301 nan 8.290 nan 0.000 0.551 75 L N 2.582 123.772 121.223 -0.056 0.000 2.791 75 L HA 0.473 4.813 4.340 -0.000 0.000 0.239 75 L C 1.698 178.749 176.870 0.302 0.000 1.203 75 L CA 0.181 54.900 54.840 -0.201 0.000 1.002 75 L CB -0.355 41.526 42.059 -0.297 0.000 1.295 75 L HN 0.691 nan 8.230 nan 0.000 0.504 76 G N -0.728 108.277 108.800 0.342 0.000 2.537 76 G HA2 0.517 4.476 3.960 -0.000 0.000 0.297 76 G HA3 0.517 4.476 3.960 -0.000 0.000 0.297 76 G C 0.196 175.302 174.900 0.344 0.000 1.310 76 G CA -0.046 45.248 45.100 0.324 0.000 1.027 76 G HN 0.154 nan 8.290 nan 0.000 0.505 77 G N -1.690 107.228 108.800 0.196 0.000 2.553 77 G HA2 0.671 4.631 3.960 -0.000 0.000 0.278 77 G HA3 0.671 4.631 3.960 -0.000 0.000 0.278 77 G C -0.282 174.608 174.900 -0.017 0.000 1.349 77 G CA 0.464 45.608 45.100 0.073 0.000 1.037 77 G HN 1.640 nan 8.290 nan 0.000 0.508 78 A N -0.721 122.013 122.820 -0.142 0.000 2.599 78 A HA 0.713 5.033 4.320 -0.000 0.000 0.294 78 A C -2.919 174.530 177.584 -0.225 0.000 1.055 78 A CA -0.936 50.879 52.037 -0.371 0.000 0.683 78 A CB 1.034 19.508 19.000 -0.878 0.000 1.278 78 A HN 0.605 nan 8.150 nan 0.000 0.412 79 P HA 0.040 nan 4.420 nan 0.000 0.264 79 P C 1.001 178.252 177.300 -0.081 0.000 1.183 79 P CA -0.095 62.959 63.100 -0.076 0.000 0.763 79 P CB 0.360 32.039 31.700 -0.034 0.000 0.807 80 L N 3.454 124.669 121.223 -0.013 0.000 2.011 80 L HA -0.272 4.068 4.340 -0.000 0.000 0.225 80 L C 2.360 179.189 176.870 -0.067 0.000 1.084 80 L CA 3.068 57.918 54.840 0.016 0.000 0.791 80 L CB -2.515 39.635 42.059 0.152 0.000 0.898 80 L HN 0.455 nan 8.230 nan 0.000 0.440 81 A N -1.144 121.602 122.820 -0.124 0.000 2.235 81 A HA -0.084 4.235 4.320 -0.000 0.000 0.208 81 A C 1.511 179.032 177.584 -0.105 0.000 1.172 81 A CA 0.675 52.615 52.037 -0.162 0.000 0.786 81 A CB -0.282 18.599 19.000 -0.200 0.000 0.804 81 A HN 0.445 nan 8.150 nan 0.000 0.479 82 K N -1.187 119.153 120.400 -0.101 0.000 2.934 82 K HA 0.385 4.705 4.320 -0.000 0.000 0.210 82 K C 0.673 177.169 176.600 -0.174 0.000 1.122 82 K CA 0.333 56.559 56.287 -0.102 0.000 1.033 82 K CB 0.459 32.924 32.500 -0.059 0.000 0.779 82 K HN 0.420 nan 8.250 nan 0.000 0.459 83 G N -0.128 108.601 108.800 -0.119 0.000 2.428 83 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.199 83 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.199 83 G C 0.991 175.854 174.900 -0.063 0.000 1.005 83 G CA -0.138 44.891 45.100 -0.118 0.000 0.671 83 G HN 0.411 nan 8.290 nan 0.000 0.485 84 G N 0.679 109.418 108.800 -0.101 0.000 2.402 84 G HA2 0.125 4.085 3.960 -0.000 0.000 0.216 84 G HA3 0.125 4.085 3.960 -0.000 0.000 0.216 84 G C 1.713 176.606 174.900 -0.012 0.000 1.162 84 G CA 1.558 46.617 45.100 -0.068 0.000 0.777 84 G HN 0.567 nan 8.290 nan 0.000 0.539 85 L N -0.591 120.651 121.223 0.032 0.000 2.083 85 L HA 0.075 4.415 4.340 -0.000 0.000 0.209 85 L C 2.335 179.225 176.870 0.035 0.000 1.083 85 L CA 1.114 55.992 54.840 0.064 0.000 0.752 85 L CB -0.777 41.336 42.059 0.089 0.000 0.899 85 L HN 0.536 nan 8.230 nan 0.000 0.433 86 W N 0.087 121.306 121.300 -0.135 0.000 2.388 86 W HA -0.209 4.451 4.660 -0.000 0.000 0.294 86 W C 2.450 178.831 176.519 -0.229 0.000 1.212 86 W CA 1.508 58.734 57.345 -0.199 0.000 1.271 86 W CB -0.017 29.253 29.460 -0.316 0.000 1.126 86 W HN 0.220 nan 8.180 nan 0.000 0.535 87 Q N 0.001 119.746 119.800 -0.092 0.000 2.079 87 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 87 Q C 2.172 177.928 176.000 -0.406 0.000 0.974 87 Q CA 2.036 57.618 55.803 -0.370 0.000 0.840 87 Q CB -0.398 28.152 28.738 -0.313 0.000 0.898 87 Q HN 0.420 nan 8.270 nan 0.000 0.430 88 I N 0.337 120.759 120.570 -0.246 0.000 2.286 88 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 88 I C 2.167 178.141 176.117 -0.238 0.000 1.104 88 I CA 0.907 62.090 61.300 -0.195 0.000 1.397 88 I CB -0.237 37.704 38.000 -0.099 0.000 1.072 88 I HN 0.170 nan 8.210 nan 0.000 0.417 89 I N 0.652 121.074 120.570 -0.247 0.000 2.208 89 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 89 I C 2.541 178.432 176.117 -0.377 0.000 1.097 89 I CA 1.546 62.690 61.300 -0.260 0.000 1.363 89 I CB -0.644 37.259 38.000 -0.162 0.000 1.051 89 I HN 0.240 nan 8.210 nan 0.000 0.413 90 T N 1.125 115.366 114.554 -0.522 0.000 2.746 90 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 90 T C 1.926 176.379 174.700 -0.411 0.000 1.039 90 T CA 1.343 63.119 62.100 -0.540 0.000 1.142 90 T CB -0.228 68.051 68.868 -0.981 0.000 0.866 90 T HN 0.257 nan 8.240 nan 0.000 0.444 91 I N 0.591 120.929 120.570 -0.387 0.000 2.252 91 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 91 I C 2.556 178.445 176.117 -0.380 0.000 1.102 91 I CA 0.856 61.968 61.300 -0.313 0.000 1.385 91 I CB -0.331 37.538 38.000 -0.218 0.000 1.064 91 I HN 0.329 nan 8.210 nan 0.000 0.414 92 C N 0.585 119.683 119.300 -0.337 0.000 2.422 92 C HA -0.106 4.354 4.460 -0.000 0.000 0.279 92 C C 3.126 177.780 174.990 -0.560 0.000 1.305 92 C CA 0.854 59.673 59.018 -0.332 0.000 1.757 92 C CB -1.256 26.355 27.740 -0.214 0.000 1.962 92 C HN 0.591 nan 8.230 nan 0.000 0.499 93 A N 0.376 122.800 122.820 -0.659 0.000 1.872 93 A HA -0.134 4.186 4.320 -0.000 0.000 0.214 93 A C 2.215 179.002 177.584 -1.328 0.000 1.187 93 A CA 2.351 53.710 52.037 -1.129 0.000 0.614 93 A CB -1.113 17.253 19.000 -1.056 0.000 0.826 93 A HN 0.524 nan 8.150 nan 0.000 0.442 94 T N -0.108 114.032 114.554 -0.690 0.000 2.746 94 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 94 T C 1.944 176.370 174.700 -0.457 0.000 1.039 94 T CA 1.524 63.396 62.100 -0.380 0.000 1.142 94 T CB -0.629 68.127 68.868 -0.188 0.000 0.866 94 T HN 0.576 nan 8.240 nan 0.000 0.444 95 G N 0.849 109.211 108.800 -0.730 0.000 2.408 95 G HA2 0.005 3.965 3.960 -0.000 0.000 0.217 95 G HA3 0.005 3.965 3.960 -0.000 0.000 0.217 95 G C 1.777 176.209 174.900 -0.781 0.000 1.150 95 G CA 0.840 45.271 45.100 -1.116 0.000 0.776 95 G HN 0.581 nan 8.290 nan 0.000 0.542 96 A N 0.434 122.897 122.820 -0.595 0.000 1.929 96 A HA 0.228 4.548 4.320 -0.000 0.000 0.216 96 A C 2.107 179.779 177.584 0.146 0.000 1.176 96 A CA 1.130 53.111 52.037 -0.093 0.000 0.628 96 A CB -0.399 18.491 19.000 -0.184 0.000 0.816 96 A HN 0.226 nan 8.150 nan 0.000 0.444 97 F N 0.058 119.973 119.950 -0.059 0.000 2.113 97 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 97 F C 2.515 178.368 175.800 0.088 0.000 1.103 97 F CA 0.727 58.746 58.000 0.033 0.000 1.248 97 F CB -1.286 37.614 39.000 -0.168 0.000 0.999 97 F HN 0.019 nan 8.300 nan 0.000 0.475 98 V N -0.740 119.263 119.914 0.148 0.000 2.343 98 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 98 V C 2.375 178.537 176.094 0.114 0.000 1.051 98 V CA 2.023 64.363 62.300 0.067 0.000 1.036 98 V CB -0.979 30.838 31.823 -0.010 0.000 0.654 98 V HN 0.290 nan 8.190 nan 0.000 0.451 99 S N -1.470 114.350 115.700 0.200 0.000 2.402 99 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 99 S C 1.593 176.378 174.600 0.309 0.000 1.021 99 S CA 1.252 59.623 58.200 0.285 0.000 0.974 99 S CB -0.352 63.123 63.200 0.458 0.000 0.800 99 S HN 0.784 nan 8.310 nan 0.000 0.484 100 W N 2.218 123.654 121.300 0.227 0.000 2.388 100 W HA -0.103 4.557 4.660 -0.000 0.000 0.294 100 W C 2.353 179.027 176.519 0.258 0.000 1.212 100 W CA 1.226 58.723 57.345 0.254 0.000 1.271 100 W CB -0.409 29.246 29.460 0.324 0.000 1.126 100 W HN 0.345 nan 8.180 nan 0.000 0.535 101 A N 0.345 123.466 122.820 0.502 0.000 1.873 101 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 101 A C 1.826 179.458 177.584 0.079 0.000 1.186 101 A CA 1.365 53.621 52.037 0.364 0.000 0.616 101 A CB -1.084 18.082 19.000 0.277 0.000 0.823 101 A HN 0.198 nan 8.150 nan 0.000 0.442 102 L N -0.120 121.038 121.223 -0.108 0.000 2.131 102 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 102 L C 2.481 179.231 176.870 -0.201 0.000 1.092 102 L CA 2.023 56.634 54.840 -0.381 0.000 0.759 102 L CB -1.045 40.303 42.059 -1.184 0.000 0.903 102 L HN 0.572 nan 8.230 nan 0.000 0.435 103 R N -0.188 120.274 120.500 -0.063 0.000 2.115 103 R HA -0.121 4.218 4.340 -0.000 0.000 0.226 103 R C 1.966 178.260 176.300 -0.011 0.000 1.100 103 R CA 1.124 57.254 56.100 0.050 0.000 0.980 103 R CB -0.007 30.271 30.300 -0.036 0.000 0.875 103 R HN 0.410 nan 8.270 nan 0.000 0.445 104 E N -0.099 120.059 120.200 -0.070 0.000 2.204 104 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 104 E C 1.871 178.509 176.600 0.063 0.000 0.989 104 E CA 1.176 57.552 56.400 -0.039 0.000 0.824 104 E CB 0.224 29.925 29.700 0.001 0.000 0.756 104 E HN 0.191 nan 8.360 nan 0.000 0.477 105 V N 1.503 121.476 119.914 0.098 0.000 2.453 105 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 105 V C 1.973 178.182 176.094 0.192 0.000 1.048 105 V CA 1.613 64.029 62.300 0.193 0.000 1.049 105 V CB -0.361 31.517 31.823 0.092 0.000 0.672 105 V HN 0.217 nan 8.190 nan 0.000 0.457 106 E N 0.040 120.321 120.200 0.135 0.000 2.106 106 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 106 E C 2.211 178.802 176.600 -0.015 0.000 0.984 106 E CA 1.220 57.693 56.400 0.121 0.000 0.806 106 E CB -0.127 29.706 29.700 0.221 0.000 0.750 106 E HN 0.551 nan 8.360 nan 0.000 0.458 107 I N 0.777 121.314 120.570 -0.056 0.000 2.286 107 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 107 I C 2.420 178.487 176.117 -0.083 0.000 1.115 107 I CA 0.605 61.811 61.300 -0.157 0.000 1.392 107 I CB -0.366 37.571 38.000 -0.106 0.000 1.065 107 I HN 0.242 nan 8.210 nan 0.000 0.418 108 C N 0.887 120.174 119.300 -0.021 0.000 2.429 108 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 108 C C 2.935 177.864 174.990 -0.102 0.000 1.262 108 C CA 0.806 59.774 59.018 -0.084 0.000 1.733 108 C CB -1.183 26.480 27.740 -0.129 0.000 2.010 108 C HN 0.444 nan 8.230 nan 0.000 0.483 109 R N 0.989 121.496 120.500 0.012 0.000 2.081 109 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 109 R C 2.272 178.579 176.300 0.012 0.000 1.131 109 R CA 1.284 57.411 56.100 0.045 0.000 0.960 109 R CB -0.395 29.986 30.300 0.135 0.000 0.856 109 R HN 0.556 nan 8.270 nan 0.000 0.436 110 K N 1.183 121.572 120.400 -0.019 0.000 2.097 110 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 110 K C 1.710 178.332 176.600 0.036 0.000 1.049 110 K CA 1.097 57.382 56.287 -0.003 0.000 0.933 110 K CB 0.084 32.538 32.500 -0.076 0.000 0.717 110 K HN 0.152 nan 8.250 nan 0.000 0.442 111 L N -0.282 120.943 121.223 0.003 0.000 2.591 111 L HA 0.156 4.495 4.340 -0.000 0.000 0.228 111 L C 0.987 177.861 176.870 0.006 0.000 1.133 111 L CA 0.379 55.232 54.840 0.021 0.000 0.880 111 L CB 0.221 42.253 42.059 -0.043 0.000 1.033 111 L HN 0.493 nan 8.230 nan 0.000 0.450 112 G N 1.750 110.535 108.800 -0.024 0.000 2.179 112 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 112 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 112 G C 0.332 175.177 174.900 -0.092 0.000 1.010 112 G CA 0.781 45.855 45.100 -0.042 0.000 0.736 112 G HN 0.511 nan 8.290 nan 0.000 0.513 113 I N -2.177 118.306 120.570 -0.145 0.000 3.062 113 I HA 0.886 5.056 4.170 -0.000 0.000 0.316 113 I C 1.060 177.008 176.117 -0.282 0.000 1.041 113 I CA -0.843 60.365 61.300 -0.155 0.000 1.069 113 I CB 1.042 38.975 38.000 -0.113 0.000 1.300 113 I HN 0.146 nan 8.210 nan 0.000 0.518 114 G N 0.657 109.368 108.800 -0.148 0.000 2.684 114 G HA2 0.180 4.140 3.960 -0.000 0.000 0.255 114 G HA3 0.180 4.140 3.960 -0.000 0.000 0.255 114 G C -0.664 174.093 174.900 -0.239 0.000 1.219 114 G CA -0.338 44.683 45.100 -0.132 0.000 0.901 114 G HN 0.708 nan 8.290 nan 0.000 0.548 115 Y N -0.626 119.649 120.300 -0.042 0.000 2.625 115 Y HA 0.180 4.730 4.550 -0.000 0.000 0.285 115 Y C 2.036 177.927 175.900 -0.015 0.000 1.168 115 Y CA -0.174 57.909 58.100 -0.029 0.000 1.250 115 Y CB -0.126 38.299 38.460 -0.058 0.000 1.130 115 Y HN 0.624 nan 8.280 nan 0.000 0.526 116 H N -0.624 118.534 119.070 0.147 0.000 2.352 116 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 116 H C 2.040 177.527 175.328 0.265 0.000 1.097 116 H CA 2.129 58.283 56.048 0.176 0.000 1.311 116 H CB -0.221 29.587 29.762 0.076 0.000 1.377 116 H HN 0.342 nan 8.280 nan 0.000 0.504 117 I N 0.784 121.543 120.570 0.315 0.000 2.113 117 I HA -0.180 3.990 4.170 -0.000 0.000 0.238 117 I C -0.379 175.923 176.117 0.310 0.000 1.070 117 I CA 1.098 62.551 61.300 0.255 0.000 1.332 117 I CB -1.242 36.857 38.000 0.166 0.000 1.044 117 I HN 0.278 nan 8.210 nan 0.000 0.402 118 P HA -0.226 nan 4.420 nan 0.000 0.218 118 P C 1.790 179.302 177.300 0.354 0.000 1.149 118 P CA 1.606 64.919 63.100 0.356 0.000 0.817 118 P CB -0.251 31.617 31.700 0.279 0.000 0.785 119 F N 1.844 121.918 119.950 0.207 0.000 2.069 119 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 119 F C 2.377 178.352 175.800 0.292 0.000 1.113 119 F CA 1.887 60.004 58.000 0.194 0.000 1.214 119 F CB -0.993 38.087 39.000 0.134 0.000 0.978 119 F HN -0.075 nan 8.300 nan 0.000 0.474 120 A N 0.071 123.052 122.820 0.268 0.000 1.902 120 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 120 A C 2.146 179.871 177.584 0.234 0.000 1.181 120 A CA 1.528 53.643 52.037 0.129 0.000 0.623 120 A CB -1.655 17.440 19.000 0.159 0.000 0.818 120 A HN 0.545 nan 8.150 nan 0.000 0.443 121 F N 1.404 121.419 119.950 0.109 0.000 2.202 121 F HA -0.088 4.438 4.527 -0.000 0.000 0.301 121 F C 2.375 178.224 175.800 0.082 0.000 1.082 121 F CA 0.673 58.731 58.000 0.098 0.000 1.313 121 F CB -0.723 38.356 39.000 0.132 0.000 1.024 121 F HN 0.246 nan 8.300 nan 0.000 0.495 122 A N -0.439 122.356 122.820 -0.041 0.000 2.019 122 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 122 A C 2.063 179.539 177.584 -0.179 0.000 1.164 122 A CA 1.425 53.331 52.037 -0.219 0.000 0.644 122 A CB -1.452 17.434 19.000 -0.190 0.000 0.805 122 A HN 0.378 nan 8.150 nan 0.000 0.449 123 F N 0.069 119.896 119.950 -0.205 0.000 2.186 123 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 123 F C 2.723 178.491 175.800 -0.055 0.000 1.090 123 F CA 0.850 58.778 58.000 -0.120 0.000 1.307 123 F CB -0.559 38.377 39.000 -0.106 0.000 1.019 123 F HN 0.265 nan 8.300 nan 0.000 0.489 124 A N 0.350 123.245 122.820 0.125 0.000 1.877 124 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 124 A C 2.246 179.808 177.584 -0.038 0.000 1.186 124 A CA 1.676 53.757 52.037 0.074 0.000 0.620 124 A CB -1.118 17.967 19.000 0.141 0.000 0.822 124 A HN 0.362 nan 8.150 nan 0.000 0.443 125 I N -0.743 119.688 120.570 -0.231 0.000 2.264 125 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 125 I C 2.138 178.273 176.117 0.029 0.000 1.111 125 I CA 0.776 61.982 61.300 -0.158 0.000 1.382 125 I CB -0.288 37.532 38.000 -0.301 0.000 1.060 125 I HN 0.206 nan 8.210 nan 0.000 0.418 126 L N 0.604 121.816 121.223 -0.018 0.000 2.201 126 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 126 L C 2.586 179.526 176.870 0.116 0.000 1.105 126 L CA 1.823 56.696 54.840 0.054 0.000 0.775 126 L CB -1.192 40.822 42.059 -0.075 0.000 0.913 126 L HN 0.190 nan 8.230 nan 0.000 0.440 127 A N -1.792 121.095 122.820 0.111 0.000 1.930 127 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 127 A C 2.259 179.949 177.584 0.177 0.000 1.176 127 A CA 1.196 53.319 52.037 0.143 0.000 0.632 127 A CB -0.819 18.274 19.000 0.156 0.000 0.819 127 A HN 0.462 nan 8.150 nan 0.000 0.445 128 Y N 0.263 120.609 120.300 0.077 0.000 2.114 128 Y HA -0.157 4.392 4.550 -0.000 0.000 0.284 128 Y C 1.830 177.795 175.900 0.108 0.000 1.143 128 Y CA 1.646 59.827 58.100 0.134 0.000 1.135 128 Y CB -0.445 38.084 38.460 0.115 0.000 0.980 128 Y HN 0.165 nan 8.280 nan 0.000 0.499 129 L N 0.305 121.421 121.223 -0.178 0.000 2.127 129 L HA -0.195 4.144 4.340 -0.000 0.000 0.211 129 L C 2.404 178.978 176.870 -0.494 0.000 1.089 129 L CA 2.232 56.776 54.840 -0.494 0.000 0.757 129 L CB -1.570 40.187 42.059 -0.503 0.000 0.899 129 L HN 0.318 nan 8.230 nan 0.000 0.434 130 T N -0.700 113.810 114.554 -0.073 0.000 2.788 130 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 130 T C 1.988 176.770 174.700 0.136 0.000 1.044 130 T CA 1.154 63.368 62.100 0.191 0.000 1.139 130 T CB -0.108 68.904 68.868 0.241 0.000 0.867 130 T HN 0.227 nan 8.240 nan 0.000 0.454 131 L N 0.256 121.546 121.223 0.112 0.000 2.095 131 L HA 0.050 4.390 4.340 -0.000 0.000 0.204 131 L C 2.431 179.405 176.870 0.174 0.000 1.080 131 L CA 0.716 55.686 54.840 0.216 0.000 0.759 131 L CB -0.281 41.956 42.059 0.296 0.000 0.914 131 L HN 0.123 nan 8.230 nan 0.000 0.439 132 V N -0.769 119.136 119.914 -0.015 0.000 3.174 132 V HA -0.053 4.067 4.120 -0.000 0.000 0.254 132 V C 1.700 177.883 176.094 0.149 0.000 1.120 132 V CA 0.934 63.244 62.300 0.016 0.000 1.114 132 V CB 0.841 32.456 31.823 -0.347 0.000 0.756 132 V HN 0.324 nan 8.190 nan 0.000 0.467 133 L N -2.309 118.882 121.223 -0.052 0.000 2.738 133 L HA 0.191 4.530 4.340 -0.000 0.000 0.175 133 L C 2.263 179.158 176.870 0.042 0.000 1.125 133 L CA 0.787 55.632 54.840 0.008 0.000 0.857 133 L CB -0.002 41.855 42.059 -0.337 0.000 1.300 133 L HN 0.209 nan 8.230 nan 0.000 0.499 134 F N 1.122 121.123 119.950 0.085 0.000 2.069 134 F HA -0.159 4.367 4.527 -0.000 0.000 0.298 134 F C 2.838 178.666 175.800 0.047 0.000 1.113 134 F CA 1.604 59.633 58.000 0.049 0.000 1.214 134 F CB -1.033 37.982 39.000 0.025 0.000 0.978 134 F HN 0.086 nan 8.300 nan 0.000 0.474 135 R N 0.175 120.827 120.500 0.253 0.000 2.075 135 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 135 R C -0.599 175.788 176.300 0.144 0.000 1.126 135 R CA 1.247 57.456 56.100 0.181 0.000 0.963 135 R CB -1.361 29.062 30.300 0.205 0.000 0.858 135 R HN 0.151 nan 8.270 nan 0.000 0.435 136 P HA -0.133 nan 4.420 nan 0.000 0.216 136 P C 1.191 178.471 177.300 -0.033 0.000 1.150 136 P CA 1.060 64.247 63.100 0.145 0.000 0.837 136 P CB 0.108 31.924 31.700 0.193 0.000 0.786 137 V N -1.211 118.660 119.914 -0.072 0.000 2.379 137 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 137 V C 2.312 178.386 176.094 -0.034 0.000 1.044 137 V CA 1.735 63.956 62.300 -0.131 0.000 1.036 137 V CB -1.017 30.775 31.823 -0.051 0.000 0.664 137 V HN 0.104 nan 8.190 nan 0.000 0.453 138 M N -1.240 118.375 119.600 0.026 0.000 2.374 138 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 138 M C 1.968 178.279 176.300 0.018 0.000 1.067 138 M CA 1.705 57.021 55.300 0.027 0.000 1.103 138 M CB -0.205 32.419 32.600 0.040 0.000 1.402 138 M HN 0.289 nan 8.290 nan 0.000 0.444 139 M N -1.210 118.394 119.600 0.007 0.000 2.502 139 M HA 0.161 4.641 4.480 -0.000 0.000 0.243 139 M C 1.136 177.494 176.300 0.096 0.000 1.130 139 M CA 0.526 55.804 55.300 -0.037 0.000 1.055 139 M CB 0.421 32.839 32.600 -0.304 0.000 1.457 139 M HN 0.501 nan 8.290 nan 0.000 0.488 140 G N 1.306 110.142 108.800 0.060 0.000 2.143 140 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.249 140 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.249 140 G C -0.045 174.859 174.900 0.006 0.000 0.981 140 G CA 0.085 45.202 45.100 0.028 0.000 0.665 140 G HN 0.763 nan 8.290 nan 0.000 0.528 141 A N -1.774 121.064 122.820 0.029 0.000 2.565 141 A HA 0.580 4.900 4.320 -0.000 0.000 0.298 141 A C 0.176 177.708 177.584 -0.086 0.000 1.062 141 A CA 0.179 52.158 52.037 -0.097 0.000 0.723 141 A CB 0.028 18.965 19.000 -0.105 0.000 1.282 141 A HN 0.694 nan 8.150 nan 0.000 0.400 142 W N 1.834 123.147 121.300 0.022 0.000 2.468 142 W HA 0.070 4.730 4.660 -0.000 0.000 0.262 142 W C 1.988 178.352 176.519 -0.260 0.000 1.241 142 W CA 1.020 58.320 57.345 -0.074 0.000 1.232 142 W CB 0.279 29.701 29.460 -0.064 0.000 1.124 142 W HN 0.923 nan 8.180 nan 0.000 0.597 143 G N -0.299 108.465 108.800 -0.060 0.000 2.448 143 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 143 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 143 G C 0.895 175.723 174.900 -0.121 0.000 1.127 143 G CA 0.603 45.591 45.100 -0.187 0.000 0.766 143 G HN 0.282 nan 8.290 nan 0.000 0.552 144 Y N 1.320 121.685 120.300 0.109 0.000 2.616 144 Y HA 0.389 4.938 4.550 -0.000 0.000 0.296 144 Y C 2.034 178.132 175.900 0.330 0.000 1.154 144 Y CA -0.584 57.654 58.100 0.230 0.000 1.325 144 Y CB -0.491 38.087 38.460 0.197 0.000 1.007 144 Y HN 0.262 nan 8.280 nan 0.000 0.542 145 A N 0.474 123.410 122.820 0.194 0.000 2.272 145 A HA 0.464 4.784 4.320 -0.000 0.000 0.275 145 A C -0.179 177.180 177.584 -0.375 0.000 1.096 145 A CA -0.578 51.450 52.037 -0.015 0.000 0.822 145 A CB -0.200 18.692 19.000 -0.180 0.000 1.088 145 A HN 0.266 nan 8.150 nan 0.000 0.495 146 F N -0.234 119.165 119.950 -0.919 0.000 2.377 146 F HA 0.725 5.252 4.527 -0.000 0.000 0.328 146 F C -2.440 172.967 175.800 -0.655 0.000 1.094 146 F CA -3.148 54.016 58.000 -1.393 0.000 1.093 146 F CB 0.420 38.395 39.000 -1.709 0.000 1.214 146 F HN 0.289 nan 8.300 nan 0.000 0.518 147 P HA 0.114 nan 4.420 nan 0.000 0.281 147 P C -1.591 175.630 177.300 -0.132 0.000 1.249 147 P CA -0.202 62.602 63.100 -0.493 0.000 0.810 147 P CB 0.797 32.090 31.700 -0.677 0.000 1.008 148 Y N 1.095 121.341 120.300 -0.091 0.000 2.691 148 Y HA 0.559 5.109 4.550 -0.000 0.000 0.338 148 Y C 1.276 177.146 175.900 -0.051 0.000 1.148 148 Y CA -0.524 57.553 58.100 -0.039 0.000 1.430 148 Y CB -0.022 38.412 38.460 -0.044 0.000 1.303 148 Y HN 0.462 nan 8.280 nan 0.000 0.499 149 G N 1.293 110.179 108.800 0.143 0.000 2.759 149 G HA2 0.398 4.358 3.960 -0.000 0.000 0.297 149 G HA3 0.398 4.358 3.960 -0.000 0.000 0.297 149 G C 0.306 175.317 174.900 0.185 0.000 1.434 149 G CA -0.736 44.438 45.100 0.123 0.000 0.980 149 G HN 0.458 nan 8.290 nan 0.000 0.531 150 I N -0.237 120.396 120.570 0.105 0.000 2.163 150 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 150 I C 1.994 178.077 176.117 -0.058 0.000 1.085 150 I CA 1.773 63.062 61.300 -0.017 0.000 1.347 150 I CB 0.028 37.909 38.000 -0.198 0.000 1.044 150 I HN 0.643 nan 8.210 nan 0.000 0.408 151 W N 0.190 121.619 121.300 0.215 0.000 2.683 151 W HA -0.051 4.609 4.660 -0.000 0.000 0.267 151 W C 2.887 179.499 176.519 0.156 0.000 1.243 151 W CA 0.979 58.413 57.345 0.148 0.000 1.380 151 W CB -0.628 28.897 29.460 0.110 0.000 1.063 151 W HN 0.104 nan 8.180 nan 0.000 0.599 152 T N -1.581 113.200 114.554 0.379 0.000 2.788 152 T HA -0.338 4.012 4.350 -0.000 0.000 0.268 152 T C 1.714 176.610 174.700 0.326 0.000 1.044 152 T CA 1.780 64.062 62.100 0.303 0.000 1.139 152 T CB -0.996 67.969 68.868 0.162 0.000 0.867 152 T HN 0.375 nan 8.240 nan 0.000 0.454 153 H N 1.971 121.163 119.070 0.204 0.000 2.456 153 H HA 0.096 4.652 4.556 -0.000 0.000 0.296 153 H C 2.038 177.531 175.328 0.275 0.000 1.079 153 H CA 0.935 57.137 56.048 0.257 0.000 1.322 153 H CB -0.645 29.258 29.762 0.235 0.000 1.388 153 H HN 0.374 nan 8.280 nan 0.000 0.538 154 L N 0.669 121.797 121.223 -0.158 0.000 2.109 154 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 154 L C 2.124 179.063 176.870 0.114 0.000 1.086 154 L CA 1.123 55.898 54.840 -0.108 0.000 0.760 154 L CB -0.343 41.691 42.059 -0.041 0.000 0.910 154 L HN 0.160 nan 8.230 nan 0.000 0.437 155 D N -0.350 120.175 120.400 0.209 0.000 2.117 155 D HA -0.244 4.396 4.640 -0.000 0.000 0.197 155 D C 1.793 178.221 176.300 0.213 0.000 0.987 155 D CA 1.209 55.336 54.000 0.211 0.000 0.829 155 D CB -0.234 40.711 40.800 0.242 0.000 0.961 155 D HN 0.424 nan 8.370 nan 0.000 0.460 156 W N 1.644 123.011 121.300 0.113 0.000 2.363 156 W HA -0.196 4.464 4.660 -0.000 0.000 0.296 156 W C 2.042 178.594 176.519 0.055 0.000 1.212 156 W CA 1.098 58.515 57.345 0.119 0.000 1.260 156 W CB -0.177 29.393 29.460 0.184 0.000 1.131 156 W HN -0.248 nan 8.180 nan 0.000 0.530 157 V N -0.204 119.799 119.914 0.148 0.000 2.307 157 V HA -0.305 3.815 4.120 -0.000 0.000 0.245 157 V C 2.468 178.409 176.094 -0.256 0.000 1.045 157 V CA 2.118 64.350 62.300 -0.113 0.000 1.024 157 V CB -1.332 30.496 31.823 0.009 0.000 0.651 157 V HN 0.257 nan 8.190 nan 0.000 0.449 158 S N 0.309 115.953 115.700 -0.094 0.000 2.351 158 S HA -0.234 4.236 4.470 -0.000 0.000 0.220 158 S C 1.967 176.559 174.600 -0.013 0.000 1.035 158 S CA 2.011 60.192 58.200 -0.033 0.000 1.031 158 S CB -0.484 62.786 63.200 0.117 0.000 0.928 158 S HN 0.660 nan 8.310 nan 0.000 0.433 159 N N 0.566 119.257 118.700 -0.015 0.000 2.120 159 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 159 N C 1.822 177.253 175.510 -0.131 0.000 1.024 159 N CA 1.797 54.840 53.050 -0.013 0.000 0.852 159 N CB -1.089 37.389 38.487 -0.014 0.000 1.003 159 N HN 0.441 nan 8.380 nan 0.000 0.424 160 T N 0.410 114.741 114.554 -0.373 0.000 2.746 160 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 160 T C 1.974 176.525 174.700 -0.249 0.000 1.039 160 T CA 1.424 63.271 62.100 -0.422 0.000 1.142 160 T CB -0.716 67.566 68.868 -0.978 0.000 0.866 160 T HN 0.386 nan 8.240 nan 0.000 0.444 161 G N 0.399 108.932 108.800 -0.445 0.000 2.480 161 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.216 161 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.216 161 G C 1.130 175.991 174.900 -0.066 0.000 1.200 161 G CA 0.591 45.403 45.100 -0.480 0.000 0.782 161 G HN 0.499 nan 8.290 nan 0.000 0.554 162 Y N 1.389 121.710 120.300 0.034 0.000 2.639 162 Y HA 0.026 4.576 4.550 -0.000 0.000 0.297 162 Y C 3.045 178.964 175.900 0.033 0.000 1.151 162 Y CA 1.026 59.169 58.100 0.071 0.000 1.335 162 Y CB -0.572 37.899 38.460 0.019 0.000 0.994 162 Y HN 0.100 nan 8.280 nan 0.000 0.548 163 T N -1.087 113.506 114.554 0.065 0.000 2.977 163 T HA -0.171 4.179 4.350 -0.000 0.000 0.271 163 T C 0.239 174.648 174.700 -0.486 0.000 1.105 163 T CA 1.341 63.293 62.100 -0.247 0.000 1.116 163 T CB -0.364 68.252 68.868 -0.419 0.000 0.878 163 T HN 0.403 nan 8.240 nan 0.000 0.509 164 Y N 0.018 120.476 120.300 0.263 0.000 2.719 164 Y HA 0.481 5.031 4.550 -0.000 0.000 0.251 164 Y C 1.435 177.550 175.900 0.357 0.000 1.159 164 Y CA -0.430 57.862 58.100 0.321 0.000 1.166 164 Y CB 0.233 38.977 38.460 0.475 0.000 1.219 164 Y HN 0.254 nan 8.280 nan 0.000 0.551 165 G N 1.384 110.417 108.800 0.388 0.000 2.498 165 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.251 165 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.251 165 G C -0.526 174.623 174.900 0.415 0.000 1.170 165 G CA -0.317 45.012 45.100 0.383 0.000 0.944 165 G HN 0.341 nan 8.290 nan 0.000 0.567 166 N N 1.035 119.969 118.700 0.390 0.000 2.401 166 N HA 0.396 5.136 4.740 -0.000 0.000 0.255 166 N C 0.878 176.567 175.510 0.298 0.000 1.110 166 N CA -0.332 52.883 53.050 0.277 0.000 0.949 166 N CB 0.227 38.934 38.487 0.367 0.000 1.110 166 N HN 0.447 nan 8.380 nan 0.000 0.490 167 F N 3.294 123.177 119.950 -0.111 0.000 2.408 167 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 167 F C 1.663 177.292 175.800 -0.285 0.000 1.090 167 F CA 1.144 59.036 58.000 -0.181 0.000 1.427 167 F CB -0.168 38.591 39.000 -0.401 0.000 1.070 167 F HN 0.751 nan 8.300 nan 0.000 0.549 168 H N -2.654 116.356 119.070 -0.100 0.000 2.460 168 H HA -0.252 4.303 4.556 -0.000 0.000 0.297 168 H C 1.381 176.532 175.328 -0.295 0.000 1.103 168 H CA 1.495 57.433 56.048 -0.183 0.000 1.292 168 H CB -0.232 29.394 29.762 -0.227 0.000 1.376 168 H HN 0.284 nan 8.280 nan 0.000 0.531 169 Y N 0.429 120.751 120.300 0.036 0.000 2.578 169 Y HA -0.061 4.489 4.550 -0.000 0.000 0.297 169 Y C 1.142 177.000 175.900 -0.069 0.000 1.176 169 Y CA -0.135 58.050 58.100 0.143 0.000 1.315 169 Y CB -0.084 38.580 38.460 0.340 0.000 1.031 169 Y HN 0.169 nan 8.280 nan 0.000 0.524 170 N N 2.608 120.876 118.700 -0.721 0.000 2.431 170 N HA -0.021 4.718 4.740 -0.000 0.000 0.265 170 N C -1.695 173.300 175.510 -0.858 0.000 1.184 170 N CA -1.407 50.609 53.050 -1.723 0.000 0.943 170 N CB 1.133 38.298 38.487 -2.203 0.000 1.080 170 N HN 0.062 nan 8.380 nan 0.000 0.477 171 P HA -0.127 nan 4.420 nan 0.000 0.217 171 P C 0.766 177.848 177.300 -0.362 0.000 1.150 171 P CA 1.110 63.928 63.100 -0.470 0.000 0.832 171 P CB 0.208 31.375 31.700 -0.888 0.000 0.787 172 A N -0.497 122.050 122.820 -0.454 0.000 1.968 172 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 172 A C 2.413 179.946 177.584 -0.085 0.000 1.169 172 A CA 1.084 53.024 52.037 -0.162 0.000 0.638 172 A CB -1.828 17.089 19.000 -0.138 0.000 0.812 172 A HN 0.222 nan 8.150 nan 0.000 0.446 173 H N -0.566 118.317 119.070 -0.312 0.000 2.389 173 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 173 H C 1.938 177.174 175.328 -0.154 0.000 1.081 173 H CA 1.878 57.812 56.048 -0.191 0.000 1.345 173 H CB -0.085 29.488 29.762 -0.315 0.000 1.393 173 H HN 0.468 nan 8.280 nan 0.000 0.520 174 M N -0.024 119.504 119.600 -0.120 0.000 2.086 174 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 174 M C 2.542 178.698 176.300 -0.239 0.000 1.067 174 M CA 1.442 56.643 55.300 -0.166 0.000 1.116 174 M CB -0.084 32.452 32.600 -0.106 0.000 1.348 174 M HN 0.205 nan 8.290 nan 0.000 0.407 175 I N -0.223 120.196 120.570 -0.251 0.000 2.179 175 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 175 I C 2.679 178.644 176.117 -0.254 0.000 1.088 175 I CA 1.184 62.249 61.300 -0.392 0.000 1.357 175 I CB -0.632 36.995 38.000 -0.622 0.000 1.051 175 I HN 0.262 nan 8.210 nan 0.000 0.409 176 A N 1.247 124.031 122.820 -0.059 0.000 1.865 176 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 176 A C 2.328 179.932 177.584 0.033 0.000 1.191 176 A CA 1.646 53.754 52.037 0.119 0.000 0.623 176 A CB -0.923 18.166 19.000 0.147 0.000 0.826 176 A HN 0.371 nan 8.150 nan 0.000 0.444 177 I N -0.024 120.436 120.570 -0.184 0.000 2.163 177 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 177 I C 2.722 178.515 176.117 -0.540 0.000 1.085 177 I CA 1.633 62.682 61.300 -0.417 0.000 1.347 177 I CB -0.369 37.274 38.000 -0.596 0.000 1.044 177 I HN 0.273 nan 8.210 nan 0.000 0.408 178 S N 0.653 116.106 115.700 -0.412 0.000 2.370 178 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 178 S C 1.830 176.280 174.600 -0.250 0.000 1.033 178 S CA 1.531 59.521 58.200 -0.350 0.000 1.011 178 S CB -0.458 62.482 63.200 -0.432 0.000 0.852 178 S HN 0.260 nan 8.310 nan 0.000 0.457 179 F N 0.692 120.539 119.950 -0.171 0.000 2.134 179 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 179 F C 1.939 177.664 175.800 -0.125 0.000 1.097 179 F CA 0.544 58.451 58.000 -0.155 0.000 1.264 179 F CB -0.814 38.063 39.000 -0.205 0.000 1.001 179 F HN 0.115 nan 8.300 nan 0.000 0.479 180 F N -0.773 119.220 119.950 0.073 0.000 2.095 180 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 180 F C 2.292 178.208 175.800 0.192 0.000 1.104 180 F CA 1.289 59.328 58.000 0.065 0.000 1.232 180 F CB -1.027 37.942 39.000 -0.052 0.000 0.987 180 F HN -0.131 nan 8.300 nan 0.000 0.475 181 F N 0.149 120.220 119.950 0.202 0.000 2.075 181 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 181 F C 2.651 178.496 175.800 0.075 0.000 1.113 181 F CA 1.572 59.633 58.000 0.102 0.000 1.218 181 F CB -1.898 37.123 39.000 0.036 0.000 0.984 181 F HN -0.130 nan 8.300 nan 0.000 0.472 182 T N -0.047 114.659 114.554 0.254 0.000 2.759 182 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 182 T C 1.768 176.557 174.700 0.148 0.000 1.042 182 T CA 1.689 63.877 62.100 0.148 0.000 1.140 182 T CB -0.582 68.329 68.868 0.072 0.000 0.864 182 T HN 0.215 nan 8.240 nan 0.000 0.455 183 N N 1.442 120.243 118.700 0.168 0.000 2.058 183 N HA -0.071 4.669 4.740 -0.000 0.000 0.191 183 N C 1.973 177.566 175.510 0.140 0.000 1.037 183 N CA 1.588 54.718 53.050 0.134 0.000 0.848 183 N CB -0.496 38.059 38.487 0.114 0.000 1.021 183 N HN 0.329 nan 8.380 nan 0.000 0.422 184 A N 0.159 123.090 122.820 0.185 0.000 1.972 184 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 184 A C 2.105 179.759 177.584 0.116 0.000 1.169 184 A CA 1.350 53.479 52.037 0.153 0.000 0.635 184 A CB -0.860 18.242 19.000 0.171 0.000 0.810 184 A HN 0.455 nan 8.150 nan 0.000 0.446 185 L N -0.224 121.070 121.223 0.119 0.000 2.027 185 L HA 0.002 4.342 4.340 -0.000 0.000 0.206 185 L C 2.543 179.476 176.870 0.105 0.000 1.074 185 L CA 2.325 57.225 54.840 0.099 0.000 0.745 185 L CB -1.118 40.998 42.059 0.096 0.000 0.898 185 L HN 0.297 nan 8.230 nan 0.000 0.433 186 A N -0.563 122.315 122.820 0.095 0.000 1.933 186 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 186 A C 2.251 179.882 177.584 0.078 0.000 1.175 186 A CA 1.777 53.856 52.037 0.070 0.000 0.628 186 A CB -0.996 18.026 19.000 0.036 0.000 0.814 186 A HN 0.507 nan 8.150 nan 0.000 0.444 187 L N -0.252 121.024 121.223 0.087 0.000 2.046 187 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 187 L C 2.650 179.583 176.870 0.104 0.000 1.077 187 L CA 2.153 57.054 54.840 0.102 0.000 0.747 187 L CB -0.730 41.387 42.059 0.096 0.000 0.896 187 L HN 0.336 nan 8.230 nan 0.000 0.432 188 A N -1.024 121.851 122.820 0.093 0.000 1.898 188 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 188 A C 2.128 179.770 177.584 0.097 0.000 1.181 188 A CA 1.647 53.732 52.037 0.080 0.000 0.620 188 A CB -0.778 18.267 19.000 0.075 0.000 0.819 188 A HN 0.395 nan 8.150 nan 0.000 0.442 189 L N -0.741 120.562 121.223 0.134 0.000 2.017 189 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 189 L C 2.376 179.328 176.870 0.135 0.000 1.073 189 L CA 2.403 57.359 54.840 0.194 0.000 0.745 189 L CB -1.370 40.834 42.059 0.243 0.000 0.894 189 L HN 0.673 nan 8.230 nan 0.000 0.432 190 H N -0.736 118.321 119.070 -0.021 0.000 2.321 190 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 190 H C 2.070 177.380 175.328 -0.030 0.000 1.087 190 H CA 1.814 57.816 56.048 -0.076 0.000 1.319 190 H CB -0.504 29.180 29.762 -0.129 0.000 1.379 190 H HN 0.280 nan 8.280 nan 0.000 0.501 191 G N -0.154 108.558 108.800 -0.147 0.000 2.418 191 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 191 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 191 G C 1.935 176.753 174.900 -0.137 0.000 1.158 191 G CA 1.169 46.155 45.100 -0.189 0.000 0.771 191 G HN 0.638 nan 8.290 nan 0.000 0.545 192 A N 0.331 123.117 122.820 -0.056 0.000 1.877 192 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 192 A C 2.355 179.896 177.584 -0.072 0.000 1.186 192 A CA 1.670 53.681 52.037 -0.043 0.000 0.620 192 A CB -0.501 18.506 19.000 0.013 0.000 0.822 192 A HN 0.402 nan 8.150 nan 0.000 0.443 193 L N 0.140 121.346 121.223 -0.028 0.000 1.970 193 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 193 L C 2.474 179.292 176.870 -0.086 0.000 1.071 193 L CA 2.226 57.052 54.840 -0.023 0.000 0.751 193 L CB -0.755 41.353 42.059 0.083 0.000 0.889 193 L HN 0.185 nan 8.230 nan 0.000 0.432 194 V N -0.595 119.235 119.914 -0.140 0.000 2.252 194 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 194 V C 2.570 178.600 176.094 -0.107 0.000 1.056 194 V CA 1.873 64.094 62.300 -0.132 0.000 1.022 194 V CB -0.795 30.896 31.823 -0.220 0.000 0.641 194 V HN 0.391 nan 8.190 nan 0.000 0.445 195 L N 1.104 122.257 121.223 -0.117 0.000 2.042 195 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 195 L C 2.782 179.595 176.870 -0.096 0.000 1.076 195 L CA 2.487 57.271 54.840 -0.092 0.000 0.749 195 L CB -1.188 40.821 42.059 -0.083 0.000 0.893 195 L HN 0.624 nan 8.230 nan 0.000 0.432 196 S N -1.389 114.238 115.700 -0.122 0.000 2.419 196 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 196 S C 2.022 176.539 174.600 -0.138 0.000 1.016 196 S CA 0.827 58.936 58.200 -0.152 0.000 0.974 196 S CB -0.448 62.603 63.200 -0.249 0.000 0.786 196 S HN 0.345 nan 8.310 nan 0.000 0.492 197 A N 1.635 124.389 122.820 -0.110 0.000 1.903 197 A HA 0.608 4.928 4.320 -0.000 0.000 0.213 197 A C 2.458 179.994 177.584 -0.081 0.000 1.185 197 A CA 1.038 53.022 52.037 -0.089 0.000 0.628 197 A CB -1.236 17.740 19.000 -0.040 0.000 0.830 197 A HN 0.805 nan 8.150 nan 0.000 0.446 198 A N -0.225 122.555 122.820 -0.067 0.000 2.014 198 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 198 A C 0.884 178.433 177.584 -0.058 0.000 1.163 198 A CA 0.846 52.850 52.037 -0.055 0.000 0.652 198 A CB -0.197 18.775 19.000 -0.047 0.000 0.808 198 A HN 0.487 nan 8.150 nan 0.000 0.449 199 N N 0.805 119.464 118.700 -0.067 0.000 2.918 199 N HA 0.233 4.973 4.740 -0.000 0.000 0.270 199 N C -2.888 172.577 175.510 -0.075 0.000 1.536 199 N CA -0.894 52.118 53.050 -0.062 0.000 0.877 199 N CB 1.267 39.721 38.487 -0.055 0.000 1.190 199 N HN 0.370 nan 8.380 nan 0.000 0.492 200 P HA 0.076 nan 4.420 nan 0.000 0.288 200 P C -0.092 177.166 177.300 -0.070 0.000 1.291 200 P CA -0.178 62.866 63.100 -0.093 0.000 0.766 200 P CB 1.088 32.721 31.700 -0.113 0.000 1.242 201 E N -0.249 119.912 120.200 -0.064 0.000 2.413 201 E HA -0.004 4.346 4.350 -0.000 0.000 0.263 201 E C 0.399 176.975 176.600 -0.040 0.000 1.015 201 E CA -0.096 56.276 56.400 -0.046 0.000 0.916 201 E CB 0.183 29.860 29.700 -0.038 0.000 0.947 201 E HN 0.254 nan 8.360 nan 0.000 0.440 202 K N 1.277 121.658 120.400 -0.032 0.000 2.477 202 K HA -0.146 4.174 4.320 -0.000 0.000 0.275 202 K C 0.797 177.383 176.600 -0.024 0.000 1.054 202 K CA 1.188 57.459 56.287 -0.026 0.000 1.135 202 K CB -0.269 32.219 32.500 -0.021 0.000 0.854 202 K HN 0.793 nan 8.250 nan 0.000 0.484 203 G N 3.125 111.911 108.800 -0.024 0.000 2.194 203 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.236 203 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.236 203 G C -0.209 174.676 174.900 -0.024 0.000 0.987 203 G CA 0.058 45.145 45.100 -0.021 0.000 0.635 203 G HN 0.579 nan 8.290 nan 0.000 0.520 204 K N 0.905 121.285 120.400 -0.033 0.000 2.098 204 K HA 0.487 4.807 4.320 -0.000 0.000 0.261 204 K C 0.313 176.885 176.600 -0.046 0.000 0.987 204 K CA -0.600 55.662 56.287 -0.041 0.000 0.916 204 K CB 1.145 33.612 32.500 -0.055 0.000 1.039 204 K HN 0.371 nan 8.250 nan 0.000 0.455 205 E N 1.674 121.847 120.200 -0.045 0.000 2.404 205 E HA 0.014 4.364 4.350 -0.000 0.000 0.261 205 E C -0.062 176.497 176.600 -0.068 0.000 1.074 205 E CA -0.049 56.326 56.400 -0.042 0.000 0.917 205 E CB 0.555 30.240 29.700 -0.026 0.000 0.965 205 E HN 0.275 nan 8.360 nan 0.000 0.433 206 M N 2.123 121.691 119.600 -0.054 0.000 2.245 206 M HA -0.043 4.436 4.480 -0.000 0.000 0.335 206 M C 0.521 176.762 176.300 -0.098 0.000 1.155 206 M CA 0.411 55.671 55.300 -0.066 0.000 1.055 206 M CB 0.192 32.770 32.600 -0.038 0.000 1.670 206 M HN 0.243 nan 8.290 nan 0.000 0.447 207 R N 0.981 121.393 120.500 -0.146 0.000 2.652 207 R HA 0.457 4.797 4.340 -0.000 0.000 0.271 207 R C 0.173 176.477 176.300 0.007 0.000 1.129 207 R CA -0.278 55.672 56.100 -0.249 0.000 1.200 207 R CB 0.456 30.574 30.300 -0.304 0.000 1.146 207 R HN 0.825 nan 8.270 nan 0.000 0.581 208 T N -3.248 111.467 114.554 0.268 0.000 2.910 208 T HA 0.452 4.802 4.350 -0.000 0.000 0.287 208 T C -2.038 172.768 174.700 0.177 0.000 1.050 208 T CA -1.878 60.352 62.100 0.217 0.000 1.011 208 T CB 1.882 70.883 68.868 0.222 0.000 1.195 208 T HN 0.171 nan 8.240 nan 0.000 0.540 209 P HA -0.062 nan 4.420 nan 0.000 0.216 209 P C 1.127 178.461 177.300 0.056 0.000 1.150 209 P CA 1.017 64.157 63.100 0.066 0.000 0.837 209 P CB -0.011 31.711 31.700 0.037 0.000 0.786 210 D N -1.705 118.704 120.400 0.015 0.000 2.123 210 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 210 D C 1.810 178.076 176.300 -0.056 0.000 0.992 210 D CA 1.147 55.111 54.000 -0.059 0.000 0.833 210 D CB -0.460 40.250 40.800 -0.151 0.000 0.954 210 D HN 0.379 nan 8.370 nan 0.000 0.455 211 H N 1.074 120.173 119.070 0.047 0.000 2.387 211 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 211 H C 2.025 177.423 175.328 0.117 0.000 1.090 211 H CA 0.873 56.963 56.048 0.069 0.000 1.332 211 H CB 0.107 29.895 29.762 0.044 0.000 1.386 211 H HN 0.378 nan 8.280 nan 0.000 0.516 212 E N 0.538 120.869 120.200 0.218 0.000 2.077 212 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 212 E C 2.026 178.761 176.600 0.225 0.000 0.989 212 E CA 0.561 57.086 56.400 0.209 0.000 0.800 212 E CB 0.076 29.851 29.700 0.125 0.000 0.746 212 E HN 0.381 nan 8.360 nan 0.000 0.452 213 N N 0.161 118.935 118.700 0.123 0.000 2.188 213 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 213 N C 1.809 177.380 175.510 0.103 0.000 1.018 213 N CA 1.294 54.389 53.050 0.076 0.000 0.858 213 N CB -0.411 38.081 38.487 0.010 0.000 0.989 213 N HN 0.089 nan 8.380 nan 0.000 0.426 214 T N 0.608 115.227 114.554 0.108 0.000 2.857 214 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 214 T C 1.611 176.388 174.700 0.128 0.000 1.048 214 T CA 0.424 62.578 62.100 0.089 0.000 1.139 214 T CB -0.319 68.586 68.868 0.062 0.000 0.874 214 T HN 0.178 nan 8.240 nan 0.000 0.455 215 F N 1.190 121.192 119.950 0.086 0.000 2.075 215 F HA -0.027 4.500 4.527 -0.000 0.000 0.297 215 F C 1.789 177.597 175.800 0.013 0.000 1.113 215 F CA 1.075 59.111 58.000 0.061 0.000 1.218 215 F CB -0.562 38.499 39.000 0.102 0.000 0.984 215 F HN 0.077 nan 8.300 nan 0.000 0.472 216 F N 0.446 120.367 119.950 -0.049 0.000 2.186 216 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 216 F C 2.615 178.322 175.800 -0.155 0.000 1.090 216 F CA 1.497 59.403 58.000 -0.156 0.000 1.307 216 F CB -0.524 38.476 39.000 0.000 0.000 1.019 216 F HN -0.163 nan 8.300 nan 0.000 0.489 217 R N 0.457 120.982 120.500 0.041 0.000 2.073 217 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 217 R C 1.953 178.212 176.300 -0.069 0.000 1.134 217 R CA 1.798 57.903 56.100 0.008 0.000 0.952 217 R CB -0.580 29.729 30.300 0.015 0.000 0.850 217 R HN 0.089 nan 8.270 nan 0.000 0.433 218 D N -0.112 120.215 120.400 -0.120 0.000 2.149 218 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 218 D C 1.728 177.886 176.300 -0.237 0.000 0.990 218 D CA 0.950 54.859 54.000 -0.151 0.000 0.839 218 D CB -0.100 40.612 40.800 -0.146 0.000 0.948 218 D HN 0.099 nan 8.370 nan 0.000 0.460 219 L N 0.174 121.144 121.223 -0.421 0.000 2.023 219 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 219 L C 1.877 178.570 176.870 -0.295 0.000 1.073 219 L CA 1.319 55.866 54.840 -0.488 0.000 0.745 219 L CB 0.003 41.507 42.059 -0.927 0.000 0.900 219 L HN 0.063 nan 8.230 nan 0.000 0.435 220 V N -4.146 115.637 119.914 -0.217 0.000 3.330 220 V HA 0.584 4.704 4.120 -0.000 0.000 0.309 220 V C 1.064 177.176 176.094 0.031 0.000 1.481 220 V CA 0.190 62.450 62.300 -0.065 0.000 1.068 220 V CB -0.247 31.581 31.823 0.008 0.000 0.935 220 V HN 0.538 nan 8.190 nan 0.000 0.453 221 G N -0.031 108.782 108.800 0.023 0.000 2.143 221 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 221 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 221 G C -0.374 174.643 174.900 0.196 0.000 0.991 221 G CA 0.819 45.964 45.100 0.074 0.000 0.689 221 G HN 1.449 nan 8.290 nan 0.000 0.522 222 Y N -0.397 119.939 120.300 0.061 0.000 2.565 222 Y HA 0.606 5.156 4.550 -0.000 0.000 0.330 222 Y C -0.985 175.000 175.900 0.142 0.000 1.150 222 Y CA -0.736 57.413 58.100 0.082 0.000 1.055 222 Y CB 1.681 40.182 38.460 0.067 0.000 1.337 222 Y HN 0.525 nan 8.280 nan 0.000 0.457 223 S N 6.199 121.392 115.700 -0.844 0.000 2.707 223 S HA 0.392 4.862 4.470 -0.000 0.000 0.303 223 S C 0.279 174.270 174.600 -1.016 0.000 1.132 223 S CA -0.626 57.200 58.200 -0.623 0.000 1.046 223 S CB 0.787 63.837 63.200 -0.250 0.000 1.004 223 S HN 0.845 nan 8.310 nan 0.000 0.483 224 I N 4.468 124.614 120.570 -0.706 0.000 2.676 224 I HA 0.239 4.409 4.170 -0.000 0.000 0.259 224 I C 0.907 176.899 176.117 -0.209 0.000 1.194 224 I CA 1.449 62.533 61.300 -0.360 0.000 1.473 224 I CB -0.286 37.676 38.000 -0.063 0.000 1.096 224 I HN 0.976 nan 8.210 nan 0.000 0.443 225 G N -0.254 108.418 108.800 -0.213 0.000 2.692 225 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.686 225 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.686 225 G C 0.311 175.161 174.900 -0.084 0.000 1.243 225 G CA -0.108 44.921 45.100 -0.118 0.000 0.782 225 G HN 0.158 nan 8.290 nan 0.000 0.625 226 T N 0.059 114.598 114.554 -0.026 0.000 2.665 226 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 226 T C 2.606 177.360 174.700 0.090 0.000 1.035 226 T CA 2.691 64.815 62.100 0.041 0.000 1.151 226 T CB -0.288 68.634 68.868 0.090 0.000 0.862 226 T HN 1.148 nan 8.240 nan 0.000 0.438 227 L N 0.915 122.167 121.223 0.047 0.000 2.046 227 L HA 0.207 4.547 4.340 -0.000 0.000 0.208 227 L C 2.638 179.516 176.870 0.014 0.000 1.077 227 L CA 2.285 57.152 54.840 0.045 0.000 0.747 227 L CB -1.265 40.798 42.059 0.006 0.000 0.896 227 L HN 0.373 nan 8.230 nan 0.000 0.432 228 G N -0.584 108.202 108.800 -0.024 0.000 2.422 228 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 228 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 228 G C 1.591 176.431 174.900 -0.100 0.000 1.146 228 G CA 0.887 45.963 45.100 -0.040 0.000 0.769 228 G HN 0.427 nan 8.290 nan 0.000 0.547 229 I N 0.314 120.764 120.570 -0.200 0.000 2.394 229 I HA -0.046 4.124 4.170 -0.000 0.000 0.251 229 I C 2.327 178.157 176.117 -0.478 0.000 1.136 229 I CA 1.195 62.273 61.300 -0.369 0.000 1.425 229 I CB -0.342 37.338 38.000 -0.533 0.000 1.079 229 I HN 0.273 nan 8.210 nan 0.000 0.425 230 H N -0.790 118.130 119.070 -0.249 0.000 2.470 230 H HA 0.060 4.616 4.556 -0.000 0.000 0.289 230 H C 2.280 177.526 175.328 -0.136 0.000 1.033 230 H CA 1.069 56.989 56.048 -0.214 0.000 1.331 230 H CB -0.019 29.637 29.762 -0.177 0.000 1.414 230 H HN 0.170 nan 8.280 nan 0.000 0.545 231 R N -0.069 120.418 120.500 -0.022 0.000 2.090 231 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 231 R C 1.898 178.174 176.300 -0.040 0.000 1.110 231 R CA 0.606 56.692 56.100 -0.023 0.000 0.973 231 R CB -0.170 30.120 30.300 -0.016 0.000 0.869 231 R HN 0.200 nan 8.270 nan 0.000 0.440 232 L N -0.293 120.892 121.223 -0.062 0.000 2.027 232 L HA 0.057 4.397 4.340 -0.000 0.000 0.206 232 L C 2.082 178.920 176.870 -0.054 0.000 1.074 232 L CA 2.217 57.029 54.840 -0.047 0.000 0.745 232 L CB -1.065 40.964 42.059 -0.049 0.000 0.898 232 L HN 0.225 nan 8.230 nan 0.000 0.433 233 G N -0.246 108.500 108.800 -0.090 0.000 2.476 233 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 233 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 233 G C 1.592 176.461 174.900 -0.051 0.000 1.164 233 G CA 1.183 46.243 45.100 -0.066 0.000 0.768 233 G HN 0.406 nan 8.290 nan 0.000 0.560 234 L N 0.034 121.228 121.223 -0.048 0.000 2.093 234 L HA 0.126 4.466 4.340 -0.000 0.000 0.208 234 L C 2.518 179.316 176.870 -0.120 0.000 1.085 234 L CA 1.102 55.907 54.840 -0.058 0.000 0.755 234 L CB -0.376 41.674 42.059 -0.016 0.000 0.904 234 L HN 0.093 nan 8.230 nan 0.000 0.435 235 L N -0.856 120.305 121.223 -0.102 0.000 1.994 235 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 235 L C 2.548 179.289 176.870 -0.215 0.000 1.071 235 L CA 1.925 56.679 54.840 -0.143 0.000 0.745 235 L CB -0.947 41.068 42.059 -0.073 0.000 0.892 235 L HN 0.334 nan 8.230 nan 0.000 0.431 236 L N -0.339 120.816 121.223 -0.113 0.000 1.989 236 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 236 L C 2.761 179.505 176.870 -0.210 0.000 1.071 236 L CA 1.830 56.627 54.840 -0.071 0.000 0.749 236 L CB -0.812 41.296 42.059 0.081 0.000 0.890 236 L HN 0.386 nan 8.230 nan 0.000 0.431 237 S N -0.478 115.118 115.700 -0.173 0.000 2.402 237 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 237 S C 1.888 176.320 174.600 -0.279 0.000 1.021 237 S CA 0.774 58.847 58.200 -0.212 0.000 0.974 237 S CB -0.432 62.712 63.200 -0.093 0.000 0.800 237 S HN 0.177 nan 8.310 nan 0.000 0.484 238 L N 1.885 122.910 121.223 -0.330 0.000 2.131 238 L HA 0.192 4.532 4.340 -0.000 0.000 0.206 238 L C 2.739 179.419 176.870 -0.318 0.000 1.087 238 L CA 1.286 55.847 54.840 -0.465 0.000 0.767 238 L CB -1.139 40.448 42.059 -0.786 0.000 0.917 238 L HN 0.290 nan 8.230 nan 0.000 0.441 239 S N -0.554 114.884 115.700 -0.437 0.000 2.402 239 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 239 S C 2.146 176.588 174.600 -0.263 0.000 1.021 239 S CA 0.934 58.834 58.200 -0.500 0.000 0.974 239 S CB -0.274 62.050 63.200 -1.461 0.000 0.800 239 S HN 0.490 nan 8.310 nan 0.000 0.484 240 A N 1.201 123.788 122.820 -0.389 0.000 1.873 240 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 240 A C 2.305 179.795 177.584 -0.157 0.000 1.186 240 A CA 1.463 53.288 52.037 -0.354 0.000 0.616 240 A CB -0.898 17.405 19.000 -1.161 0.000 0.823 240 A HN 0.340 nan 8.150 nan 0.000 0.442 241 V N -1.109 118.735 119.914 -0.117 0.000 2.515 241 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 241 V C 2.264 178.462 176.094 0.173 0.000 1.058 241 V CA 1.964 64.334 62.300 0.116 0.000 1.064 241 V CB -0.936 30.986 31.823 0.166 0.000 0.675 241 V HN 0.640 nan 8.190 nan 0.000 0.461 242 F N 0.437 120.426 119.950 0.064 0.000 2.113 242 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 242 F C 1.918 177.642 175.800 -0.125 0.000 1.103 242 F CA 1.606 59.595 58.000 -0.018 0.000 1.248 242 F CB -0.353 38.605 39.000 -0.070 0.000 0.999 242 F HN 0.153 nan 8.300 nan 0.000 0.475 243 F N 0.102 120.045 119.950 -0.011 0.000 2.604 243 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 243 F C 2.438 178.187 175.800 -0.084 0.000 1.131 243 F CA 0.977 58.924 58.000 -0.087 0.000 1.457 243 F CB -0.674 38.398 39.000 0.120 0.000 1.095 243 F HN -0.062 nan 8.300 nan 0.000 0.574 244 S N -0.051 115.719 115.700 0.117 0.000 2.336 244 S HA -0.087 4.383 4.470 -0.000 0.000 0.216 244 S C 2.447 177.083 174.600 0.060 0.000 1.032 244 S CA 0.941 59.228 58.200 0.145 0.000 0.973 244 S CB -0.682 62.654 63.200 0.227 0.000 0.888 244 S HN 0.334 nan 8.310 nan 0.000 0.455 245 A N 1.364 124.171 122.820 -0.020 0.000 1.940 245 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 245 A C 2.129 179.625 177.584 -0.147 0.000 1.176 245 A CA 1.482 53.488 52.037 -0.052 0.000 0.631 245 A CB -0.712 18.235 19.000 -0.088 0.000 0.814 245 A HN 0.412 nan 8.150 nan 0.000 0.446 246 L N 0.391 121.406 121.223 -0.346 0.000 2.056 246 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 246 L C 2.668 179.450 176.870 -0.147 0.000 1.078 246 L CA 2.353 56.980 54.840 -0.354 0.000 0.749 246 L CB -0.720 40.972 42.059 -0.613 0.000 0.901 246 L HN 0.658 nan 8.230 nan 0.000 0.433 247 C N -1.327 117.930 119.300 -0.072 0.000 2.432 247 C HA -0.047 4.413 4.460 -0.000 0.000 0.282 247 C C 2.375 177.399 174.990 0.056 0.000 1.388 247 C CA 0.286 59.270 59.018 -0.057 0.000 1.777 247 C CB -0.858 26.873 27.740 -0.016 0.000 1.882 247 C HN 0.571 nan 8.230 nan 0.000 0.520 248 M N 0.284 119.956 119.600 0.120 0.000 2.429 248 M HA 0.191 4.671 4.480 -0.000 0.000 0.265 248 M C 2.068 178.447 176.300 0.131 0.000 1.120 248 M CA 0.847 56.261 55.300 0.191 0.000 1.173 248 M CB -1.236 31.498 32.600 0.223 0.000 1.343 248 M HN 0.398 nan 8.290 nan 0.000 0.464 249 I N 1.798 122.411 120.570 0.072 0.000 2.530 249 I HA -0.235 3.935 4.170 -0.000 0.000 0.257 249 I C 2.011 178.144 176.117 0.027 0.000 1.179 249 I CA 1.195 62.525 61.300 0.050 0.000 1.440 249 I CB -0.247 37.750 38.000 -0.006 0.000 1.087 249 I HN 0.321 nan 8.210 nan 0.000 0.440 250 I N -3.892 116.694 120.570 0.027 0.000 3.603 250 I HA 0.125 4.294 4.170 -0.000 0.000 0.297 250 I C 0.403 176.548 176.117 0.046 0.000 1.269 250 I CA 0.076 61.392 61.300 0.026 0.000 1.361 250 I CB -0.770 37.253 38.000 0.038 0.000 1.063 250 I HN -0.113 nan 8.210 nan 0.000 0.448 251 T N 2.827 117.439 114.554 0.096 0.000 2.723 251 T HA 0.485 4.835 4.350 -0.000 0.000 0.297 251 T C 1.028 175.701 174.700 -0.044 0.000 0.925 251 T CA 0.574 62.695 62.100 0.035 0.000 1.030 251 T CB 0.949 69.903 68.868 0.143 0.000 0.905 251 T HN 0.685 nan 8.240 nan 0.000 0.502 252 G N 3.037 111.766 108.800 -0.118 0.000 2.194 252 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.236 252 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.236 252 G C 0.951 175.848 174.900 -0.005 0.000 0.987 252 G CA 0.779 45.903 45.100 0.040 0.000 0.635 252 G HN 0.865 nan 8.290 nan 0.000 0.520 253 T N -1.684 112.775 114.554 -0.158 0.000 3.085 253 T HA 0.437 4.787 4.350 -0.000 0.000 0.241 253 T C 2.310 176.891 174.700 -0.199 0.000 0.988 253 T CA 1.264 63.331 62.100 -0.055 0.000 1.117 253 T CB -0.177 68.680 68.868 -0.018 0.000 0.978 253 T HN 1.141 nan 8.240 nan 0.000 0.454 254 I N -4.160 116.183 120.570 -0.378 0.000 4.403 254 I HA 0.524 4.693 4.170 -0.000 0.000 0.331 254 I C 0.082 175.849 176.117 -0.584 0.000 1.327 254 I CA -0.888 60.208 61.300 -0.340 0.000 1.175 254 I CB 0.842 38.797 38.000 -0.076 0.000 1.165 254 I HN 0.223 nan 8.210 nan 0.000 0.413 255 W N 1.688 122.374 121.300 -1.024 0.000 2.781 255 W HA 0.390 5.050 4.660 -0.000 0.000 0.333 255 W C -1.500 174.398 176.519 -1.034 0.000 1.047 255 W CA -0.625 56.141 57.345 -0.964 0.000 1.236 255 W CB 1.973 30.855 29.460 -0.964 0.000 1.394 255 W HN -0.005 nan 8.180 nan 0.000 0.466 256 F N 1.195 120.604 119.950 -0.902 0.000 2.778 256 F HA 0.144 4.671 4.527 -0.000 0.000 0.314 256 F C 1.228 176.783 175.800 -0.409 0.000 1.073 256 F CA -0.084 57.668 58.000 -0.414 0.000 1.218 256 F CB -0.115 38.699 39.000 -0.311 0.000 1.037 256 F HN -0.033 nan 8.300 nan 0.000 0.594 257 D N 0.329 120.281 120.400 -0.746 0.000 2.453 257 D HA 0.104 4.744 4.640 -0.000 0.000 0.282 257 D C 0.263 176.687 176.300 0.206 0.000 1.222 257 D CA -0.149 53.693 54.000 -0.263 0.000 1.079 257 D CB 0.157 40.775 40.800 -0.303 0.000 1.128 257 D HN -0.080 nan 8.370 nan 0.000 0.568 258 Q N -0.089 119.886 119.800 0.291 0.000 2.297 258 Q HA -0.006 4.334 4.340 -0.000 0.000 0.267 258 Q C 0.814 177.180 176.000 0.610 0.000 1.006 258 Q CA 0.097 56.146 55.803 0.410 0.000 0.896 258 Q CB 0.509 29.410 28.738 0.271 0.000 1.186 258 Q HN 0.534 nan 8.270 nan 0.000 0.392 259 W N 2.099 123.726 121.300 0.545 0.000 2.350 259 W HA -0.205 4.455 4.660 -0.000 0.000 0.289 259 W C 2.025 178.728 176.519 0.305 0.000 1.215 259 W CA 0.852 58.346 57.345 0.248 0.000 1.236 259 W CB 0.001 29.468 29.460 0.012 0.000 1.130 259 W HN 0.543 nan 8.180 nan 0.000 0.541 260 V N 0.904 121.064 119.914 0.410 0.000 2.469 260 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 260 V C 1.557 177.839 176.094 0.314 0.000 1.064 260 V CA 2.424 64.742 62.300 0.029 0.000 1.066 260 V CB -0.465 31.037 31.823 -0.535 0.000 0.667 260 V HN 0.073 nan 8.190 nan 0.000 0.461 261 D N -1.295 119.335 120.400 0.383 0.000 2.269 261 D HA -0.180 4.460 4.640 -0.000 0.000 0.208 261 D C 1.572 178.146 176.300 0.456 0.000 0.963 261 D CA 1.257 55.490 54.000 0.388 0.000 0.864 261 D CB -0.302 40.739 40.800 0.402 0.000 0.936 261 D HN 0.795 nan 8.370 nan 0.000 0.505 262 W N 0.752 122.194 121.300 0.237 0.000 2.342 262 W HA -0.203 4.457 4.660 -0.000 0.000 0.297 262 W C 1.328 177.913 176.519 0.110 0.000 1.213 262 W CA 1.076 58.387 57.345 -0.056 0.000 1.251 262 W CB -0.604 28.462 29.460 -0.657 0.000 1.136 262 W HN -0.039 nan 8.180 nan 0.000 0.526 263 W N 0.709 122.143 121.300 0.224 0.000 2.538 263 W HA -0.137 4.523 4.660 -0.000 0.000 0.254 263 W C 2.275 178.665 176.519 -0.216 0.000 1.249 263 W CA 0.779 58.088 57.345 -0.061 0.000 1.253 263 W CB -0.800 28.726 29.460 0.110 0.000 1.130 263 W HN -0.086 nan 8.180 nan 0.000 0.618 264 Q N 0.251 120.105 119.800 0.091 0.000 2.291 264 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 264 Q C 2.127 178.113 176.000 -0.023 0.000 0.976 264 Q CA 1.553 57.387 55.803 0.051 0.000 0.875 264 Q CB -1.125 27.676 28.738 0.104 0.000 0.927 264 Q HN 0.723 nan 8.270 nan 0.000 0.450 265 W N -0.623 120.601 121.300 -0.126 0.000 2.342 265 W HA -0.187 4.472 4.660 -0.000 0.000 0.297 265 W C 1.541 178.045 176.519 -0.026 0.000 1.213 265 W CA 0.548 57.806 57.345 -0.145 0.000 1.251 265 W CB -1.287 27.982 29.460 -0.319 0.000 1.136 265 W HN 0.241 nan 8.180 nan 0.000 0.526 266 W N 2.463 122.967 121.300 -1.327 0.000 2.418 266 W HA -0.111 4.549 4.660 -0.000 0.000 0.292 266 W C 1.922 178.272 176.519 -0.281 0.000 1.213 266 W CA 1.871 58.528 57.345 -1.147 0.000 1.283 266 W CB -0.645 28.049 29.460 -1.277 0.000 1.119 266 W HN -0.220 nan 8.180 nan 0.000 0.542 267 V N 1.894 121.758 119.914 -0.085 0.000 2.548 267 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 267 V C 2.102 178.177 176.094 -0.032 0.000 1.055 267 V CA 1.620 63.886 62.300 -0.056 0.000 1.065 267 V CB -0.682 31.137 31.823 -0.008 0.000 0.681 267 V HN -0.077 nan 8.190 nan 0.000 0.462 268 K N -0.040 120.324 120.400 -0.060 0.000 2.444 268 K HA 0.174 4.494 4.320 -0.000 0.000 0.193 268 K C 0.274 176.749 176.600 -0.209 0.000 1.024 268 K CA -0.238 56.005 56.287 -0.074 0.000 1.077 268 K CB -0.401 32.084 32.500 -0.026 0.000 0.833 268 K HN 0.253 nan 8.250 nan 0.000 0.517 269 L N 3.750 124.734 121.223 -0.399 0.000 2.628 269 L HA -0.053 4.287 4.340 -0.000 0.000 0.274 269 L C -1.006 175.243 176.870 -1.034 0.000 1.209 269 L CA -0.629 53.634 54.840 -0.962 0.000 0.930 269 L CB 0.028 40.992 42.059 -1.825 0.000 1.183 269 L HN 0.044 nan 8.230 nan 0.000 0.492 270 P HA -0.258 nan 4.420 nan 0.000 0.219 270 P C 1.204 178.355 177.300 -0.248 0.000 1.153 270 P CA 2.153 65.063 63.100 -0.317 0.000 0.865 270 P CB -0.276 31.362 31.700 -0.104 0.000 0.788 271 W N -0.580 120.518 121.300 -0.337 0.000 2.800 271 W HA 0.084 4.744 4.660 -0.000 0.000 0.249 271 W C 1.145 177.592 176.519 -0.120 0.000 1.294 271 W CA 0.226 57.408 57.345 -0.270 0.000 1.402 271 W CB -1.514 27.732 29.460 -0.356 0.000 1.126 271 W HN 0.117 nan 8.180 nan 0.000 0.652 272 W N -1.755 119.348 121.300 -0.329 0.000 2.079 272 W HA 0.630 5.290 4.660 -0.000 0.000 0.285 272 W C 1.572 177.956 176.519 -0.225 0.000 0.891 272 W CA -1.013 56.209 57.345 -0.204 0.000 1.308 272 W CB -1.152 28.191 29.460 -0.195 0.000 1.047 272 W HN -0.094 nan 8.180 nan 0.000 0.522 273 A N 2.243 125.130 122.820 0.112 0.000 1.958 273 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 273 A C 1.331 178.930 177.584 0.025 0.000 1.178 273 A CA 2.335 54.401 52.037 0.048 0.000 0.642 273 A CB -0.901 18.065 19.000 -0.057 0.000 0.816 273 A HN 0.432 nan 8.150 nan 0.000 0.453 274 N N -0.979 117.736 118.700 0.025 0.000 2.238 274 N HA 0.321 5.061 4.740 -0.000 0.000 0.222 274 N C -0.616 174.910 175.510 0.027 0.000 1.133 274 N CA -0.129 52.932 53.050 0.018 0.000 0.854 274 N CB 0.487 38.981 38.487 0.011 0.000 1.041 274 N HN 0.439 nan 8.380 nan 0.000 0.510 275 I N 2.793 123.388 120.570 0.042 0.000 2.379 275 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 275 I C -1.658 174.468 176.117 0.015 0.000 1.063 275 I CA -1.732 59.592 61.300 0.040 0.000 1.351 275 I CB 0.339 38.379 38.000 0.066 0.000 1.410 275 I HN -0.061 nan 8.210 nan 0.000 0.505 276 P HA 0.264 nan 4.420 nan 0.000 0.270 276 P C 0.155 177.453 177.300 -0.003 0.000 1.223 276 P CA 0.337 63.438 63.100 0.002 0.000 0.785 276 P CB 0.947 32.650 31.700 0.005 0.000 0.923 277 G N -0.714 108.080 108.800 -0.010 0.000 2.462 277 G HA2 0.418 4.377 3.960 -0.000 0.000 0.685 277 G HA3 0.418 4.377 3.960 -0.000 0.000 0.685 277 G C -0.055 174.829 174.900 -0.027 0.000 1.295 277 G CA 0.059 45.150 45.100 -0.014 0.000 0.941 277 G HN 1.025 nan 8.290 nan 0.000 0.554 278 G N -1.284 107.499 108.800 -0.030 0.000 2.552 278 G HA2 0.021 3.981 3.960 -0.000 0.000 0.265 278 G HA3 0.021 3.981 3.960 -0.000 0.000 0.265 278 G C 0.922 175.801 174.900 -0.036 0.000 1.234 278 G CA 0.828 45.903 45.100 -0.042 0.000 0.944 278 G HN 1.608 nan 8.290 nan 0.000 0.568 279 I N 1.003 121.547 120.570 -0.044 0.000 3.081 279 I HA 0.097 4.267 4.170 -0.000 0.000 0.274 279 I C 1.859 177.958 176.117 -0.030 0.000 1.178 279 I CA 0.975 62.255 61.300 -0.033 0.000 1.460 279 I CB -0.777 37.202 38.000 -0.035 0.000 1.137 279 I HN 0.470 nan 8.210 nan 0.000 0.443 280 N N 1.055 119.729 118.700 -0.043 0.000 2.235 280 N HA 0.181 4.921 4.740 -0.000 0.000 0.209 280 N C 0.730 176.221 175.510 -0.032 0.000 1.122 280 N CA 0.178 53.207 53.050 -0.036 0.000 0.845 280 N CB 1.681 40.140 38.487 -0.047 0.000 1.004 280 N HN 0.264 nan 8.380 nan 0.000 0.499 281 G N 0.000 108.782 108.800 -0.030 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 45.088 45.100 -0.020 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925