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 2q5r_1_C DATA FIRST_RESID 0 DATA SEQUENCE HXILTLTLNP SVDISYPLTA LKLDDVNRVQ EVSKTAGGKG LNVTRVLAQV DATA SEQUENCE GEPVLASGFI GGELGQFIAK KLDHADIKHA FYNIKGETRN CIAILHEGQQ DATA SEQUENCE TEILEQGPEI DNQEAAGFIK HFEQLLEKVE AVAISGSLPK GLNQDYYAQI DATA SEQUENCE IERCQNKGVP VILDCSGATL QTVLENPYKP TVIKPNISEL YQLLNQPLDE DATA SEQUENCE SLESLKQAVS QPLFEGIEWI IVSLGAQGAF AKHNHTFYRV NIPTIXXXXP DATA SEQUENCE VGSGDSTVAG ITSAILNHEN DHDLLKKANT LGXLNAXXXX TGYVNLNNYD DATA SEQUENCE DLFNQIEVLE V 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.317 175.328 -0.019 0.000 0.993 0 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 0 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 3 L N 6.247 127.454 121.223 -0.026 0.000 2.287 3 L HA 0.707 5.043 4.340 -0.006 0.000 0.287 3 L C 0.056 176.954 176.870 0.047 0.000 1.022 3 L CA 0.211 55.057 54.840 0.010 0.000 0.814 3 L CB 1.515 43.589 42.059 0.025 0.000 1.217 3 L HN 0.680 nan 8.230 nan 0.000 0.420 4 T N 3.446 118.032 114.554 0.052 0.000 2.767 4 T HA 0.554 4.901 4.350 -0.006 0.000 0.288 4 T C -0.061 174.716 174.700 0.127 0.000 0.963 4 T CA -0.584 61.561 62.100 0.074 0.000 1.019 4 T CB 0.703 69.611 68.868 0.067 0.000 0.923 4 T HN 0.531 nan 8.240 nan 0.000 0.468 5 L N 3.891 125.194 121.223 0.134 0.000 2.264 5 L HA 0.371 4.707 4.340 -0.006 0.000 0.287 5 L C 0.008 176.976 176.870 0.163 0.000 1.039 5 L CA -0.608 54.340 54.840 0.181 0.000 0.829 5 L CB 1.061 43.228 42.059 0.180 0.000 1.211 5 L HN 0.840 nan 8.230 nan 0.000 0.427 6 T N 4.172 118.839 114.554 0.188 0.000 2.963 6 T HA 0.323 4.669 4.350 -0.006 0.000 0.343 6 T C 1.311 176.097 174.700 0.143 0.000 1.146 6 T CA -0.473 61.728 62.100 0.168 0.000 1.016 6 T CB 0.874 69.850 68.868 0.180 0.000 1.046 6 T HN 0.408 nan 8.240 nan 0.000 0.496 7 L N 1.379 122.682 121.223 0.133 0.000 2.313 7 L HA 0.197 4.533 4.340 -0.006 0.000 0.214 7 L C 1.268 178.239 176.870 0.169 0.000 1.119 7 L CA 0.551 55.470 54.840 0.132 0.000 0.809 7 L CB -0.024 42.114 42.059 0.131 0.000 0.933 7 L HN 0.407 nan 8.230 nan 0.000 0.449 8 N N 0.389 119.150 118.700 0.100 0.000 2.813 8 N HA 0.217 4.953 4.740 -0.006 0.000 0.282 8 N C -2.508 173.027 175.510 0.041 0.000 1.748 8 N CA -1.883 51.197 53.050 0.051 0.000 0.860 8 N CB 0.750 39.249 38.487 0.021 0.000 1.204 8 N HN -0.054 nan 8.380 nan 0.000 0.490 9 P HA 0.121 nan 4.420 nan 0.000 0.272 9 P C -0.499 176.796 177.300 -0.008 0.000 1.230 9 P CA -0.130 62.974 63.100 0.006 0.000 0.788 9 P CB 1.177 32.837 31.700 -0.067 0.000 0.949 10 S N 0.257 115.959 115.700 0.004 0.000 2.541 10 S HA 0.351 4.817 4.470 -0.006 0.000 0.280 10 S C -0.953 173.658 174.600 0.018 0.000 1.112 10 S CA -0.730 57.472 58.200 0.002 0.000 0.925 10 S CB 0.981 64.185 63.200 0.007 0.000 1.067 10 S HN 0.130 nan 8.310 nan 0.000 0.479 11 V N 4.846 124.765 119.914 0.007 0.000 2.356 11 V HA 0.269 4.385 4.120 -0.006 0.000 0.258 11 V C -0.463 175.618 176.094 -0.022 0.000 1.065 11 V CA -0.404 61.908 62.300 0.020 0.000 0.935 11 V CB 0.377 32.164 31.823 -0.060 0.000 1.061 11 V HN 0.747 nan 8.190 nan 0.000 0.484 12 D N 5.250 125.651 120.400 0.002 0.000 2.277 12 D HA 0.429 5.065 4.640 -0.006 0.000 0.249 12 D C -0.055 176.195 176.300 -0.083 0.000 1.134 12 D CA 0.111 54.093 54.000 -0.030 0.000 0.863 12 D CB 1.682 42.479 40.800 -0.005 0.000 1.143 12 D HN 0.362 nan 8.370 nan 0.000 0.458 13 I N 1.192 121.669 120.570 -0.156 0.000 2.362 13 I HA 0.163 4.329 4.170 -0.006 0.000 0.289 13 I C 0.382 176.243 176.117 -0.427 0.000 0.994 13 I CA -0.594 60.510 61.300 -0.328 0.000 1.158 13 I CB 1.664 39.411 38.000 -0.422 0.000 1.315 13 I HN 0.070 nan 8.210 nan 0.000 0.451 14 S N 5.427 120.879 115.700 -0.413 0.000 2.462 14 S HA 0.562 5.028 4.470 -0.006 0.000 0.294 14 S C -1.147 173.239 174.600 -0.357 0.000 1.144 14 S CA -0.310 57.722 58.200 -0.280 0.000 1.088 14 S CB 0.372 63.498 63.200 -0.123 0.000 1.009 14 S HN 0.354 nan 8.310 nan 0.000 0.484 15 Y N 4.431 124.743 120.300 0.019 0.000 2.646 15 Y HA 0.354 4.900 4.550 -0.007 0.000 0.334 15 Y C -2.482 173.436 175.900 0.031 0.000 1.004 15 Y CA -2.572 55.537 58.100 0.015 0.000 1.301 15 Y CB 1.101 39.563 38.460 0.003 0.000 1.093 15 Y HN 0.468 nan 8.280 nan 0.000 0.530 16 P HA 0.196 nan 4.420 nan 0.000 0.275 16 P C -0.556 176.810 177.300 0.111 0.000 1.276 16 P CA 0.307 63.477 63.100 0.116 0.000 0.782 16 P CB 0.633 32.377 31.700 0.073 0.000 0.851 17 L N 2.291 123.581 121.223 0.113 0.000 2.330 17 L HA 0.407 4.743 4.340 -0.006 0.000 0.271 17 L C 1.536 178.452 176.870 0.078 0.000 1.013 17 L CA -0.593 54.292 54.840 0.076 0.000 0.816 17 L CB 1.271 43.357 42.059 0.045 0.000 1.287 17 L HN 0.179 nan 8.230 nan 0.000 0.435 18 T N 0.594 115.179 114.554 0.051 0.000 2.857 18 T HA 0.099 4.445 4.350 -0.006 0.000 0.266 18 T C 0.422 175.156 174.700 0.057 0.000 1.048 18 T CA 1.193 63.321 62.100 0.047 0.000 1.139 18 T CB 0.094 68.979 68.868 0.029 0.000 0.874 18 T HN 0.671 nan 8.240 nan 0.000 0.455 19 A N 0.556 123.407 122.820 0.052 0.000 2.547 19 A HA 0.661 4.977 4.320 -0.006 0.000 0.297 19 A C -1.543 176.052 177.584 0.018 0.000 1.056 19 A CA -0.881 51.192 52.037 0.061 0.000 0.688 19 A CB 1.089 20.111 19.000 0.037 0.000 1.282 19 A HN 0.213 nan 8.150 nan 0.000 0.400 20 L N 1.669 122.885 121.223 -0.012 0.000 2.315 20 L HA 0.446 4.782 4.340 -0.006 0.000 0.283 20 L C -0.140 176.673 176.870 -0.096 0.000 1.089 20 L CA 0.367 55.109 54.840 -0.164 0.000 0.833 20 L CB 0.109 41.851 42.059 -0.527 0.000 1.170 20 L HN 0.555 nan 8.230 nan 0.000 0.442 21 K N 5.770 126.118 120.400 -0.086 0.000 2.253 21 K HA 0.397 4.713 4.320 -0.006 0.000 0.277 21 K C -0.886 175.672 176.600 -0.070 0.000 1.053 21 K CA -0.860 55.391 56.287 -0.061 0.000 0.892 21 K CB 1.163 33.636 32.500 -0.046 0.000 1.102 21 K HN 0.365 nan 8.250 nan 0.000 0.469 22 L N 2.586 123.776 121.223 -0.055 0.000 2.417 22 L HA 0.046 4.382 4.340 -0.006 0.000 0.268 22 L C 0.678 177.524 176.870 -0.041 0.000 1.158 22 L CA 0.683 55.493 54.840 -0.051 0.000 0.819 22 L CB 0.241 42.278 42.059 -0.036 0.000 1.112 22 L HN 0.741 nan 8.230 nan 0.000 0.458 23 D N 0.655 121.031 120.400 -0.041 0.000 2.811 23 D HA -0.220 4.416 4.640 -0.006 0.000 0.231 23 D C -0.424 175.854 176.300 -0.036 0.000 1.157 23 D CA 1.193 55.172 54.000 -0.035 0.000 0.716 23 D CB -0.465 40.319 40.800 -0.026 0.000 1.077 23 D HN 0.674 nan 8.370 nan 0.000 0.428 24 D N -1.937 118.436 120.400 -0.045 0.000 2.692 24 D HA 0.336 4.973 4.640 -0.006 0.000 0.303 24 D C -0.532 175.733 176.300 -0.058 0.000 1.278 24 D CA -0.103 53.870 54.000 -0.045 0.000 0.852 24 D CB 1.524 42.301 40.800 -0.038 0.000 1.375 24 D HN 0.003 nan 8.370 nan 0.000 0.453 25 V N 0.517 120.399 119.914 -0.054 0.000 2.530 25 V HA 0.550 4.667 4.120 -0.006 0.000 0.282 25 V C -0.213 175.837 176.094 -0.073 0.000 1.048 25 V CA -0.383 61.878 62.300 -0.065 0.000 0.997 25 V CB 0.814 32.606 31.823 -0.052 0.000 0.987 25 V HN 0.353 nan 8.190 nan 0.000 0.477 26 N N 4.717 123.357 118.700 -0.099 0.000 2.518 26 N HA 0.394 5.130 4.740 -0.006 0.000 0.254 26 N C -0.669 174.776 175.510 -0.109 0.000 0.979 26 N CA -0.523 52.464 53.050 -0.105 0.000 0.930 26 N CB 1.903 40.307 38.487 -0.137 0.000 1.152 26 N HN 0.670 nan 8.380 nan 0.000 0.505 27 R N 0.935 121.393 120.500 -0.070 0.000 2.340 27 R HA 0.388 4.724 4.340 -0.006 0.000 0.300 27 R C 0.204 176.481 176.300 -0.037 0.000 1.069 27 R CA -0.493 55.575 56.100 -0.054 0.000 0.984 27 R CB 1.049 31.330 30.300 -0.032 0.000 1.003 27 R HN 0.327 nan 8.270 nan 0.000 0.459 28 V N 0.415 120.314 119.914 -0.025 0.000 3.001 28 V HA 0.428 4.545 4.120 -0.006 0.000 0.314 28 V C -0.260 175.861 176.094 0.044 0.000 1.099 28 V CA -0.740 61.577 62.300 0.029 0.000 0.989 28 V CB 2.309 34.188 31.823 0.094 0.000 1.040 28 V HN 0.682 nan 8.190 nan 0.000 0.434 29 Q N -0.334 119.499 119.800 0.055 0.000 2.459 29 Q HA 0.324 4.660 4.340 -0.006 0.000 0.260 29 Q C 0.923 176.951 176.000 0.047 0.000 0.828 29 Q CA 0.336 56.164 55.803 0.043 0.000 0.987 29 Q CB 0.719 29.474 28.738 0.028 0.000 1.216 29 Q HN 0.862 nan 8.270 nan 0.000 0.558 30 E N 0.749 120.980 120.200 0.051 0.000 2.499 30 E HA 0.151 4.497 4.350 -0.006 0.000 0.207 30 E C -0.598 176.019 176.600 0.028 0.000 1.034 30 E CA -0.092 56.328 56.400 0.033 0.000 1.098 30 E CB 0.878 30.591 29.700 0.023 0.000 1.148 30 E HN 0.045 nan 8.360 nan 0.000 0.447 31 V N 1.995 121.936 119.914 0.044 0.000 2.539 31 V HA -0.094 4.023 4.120 -0.006 0.000 0.300 31 V C 0.823 176.902 176.094 -0.025 0.000 1.019 31 V CA 0.493 62.802 62.300 0.014 0.000 1.160 31 V CB 0.610 32.463 31.823 0.050 0.000 0.901 31 V HN 0.140 nan 8.190 nan 0.000 0.481 32 S N 6.015 121.675 115.700 -0.066 0.000 2.430 32 S HA 0.442 4.908 4.470 -0.006 0.000 0.289 32 S C -0.340 174.217 174.600 -0.072 0.000 1.143 32 S CA -0.762 57.406 58.200 -0.053 0.000 1.067 32 S CB 0.059 63.223 63.200 -0.059 0.000 0.964 32 S HN 0.738 nan 8.310 nan 0.000 0.485 33 K N 3.638 124.042 120.400 0.007 0.000 2.450 33 K HA 0.415 4.732 4.320 -0.006 0.000 0.257 33 K C -0.582 176.131 176.600 0.189 0.000 0.953 33 K CA -0.670 55.640 56.287 0.039 0.000 0.844 33 K CB 1.848 34.346 32.500 -0.002 0.000 1.103 33 K HN 0.723 nan 8.250 nan 0.000 0.429 34 T N -1.658 112.983 114.554 0.145 0.000 2.924 34 T HA 0.573 4.919 4.350 -0.006 0.000 0.291 34 T C 0.008 174.811 174.700 0.173 0.000 1.045 34 T CA -1.081 61.104 62.100 0.143 0.000 1.015 34 T CB 1.755 70.665 68.868 0.072 0.000 1.103 34 T HN 0.468 nan 8.240 nan 0.000 0.496 35 A N 1.052 123.939 122.820 0.112 0.000 2.473 35 A HA 0.618 4.934 4.320 -0.006 0.000 0.282 35 A C 0.810 178.442 177.584 0.079 0.000 1.163 35 A CA 0.188 52.274 52.037 0.082 0.000 0.827 35 A CB -1.087 17.935 19.000 0.037 0.000 1.098 35 A HN 1.290 nan 8.150 nan 0.000 0.515 36 G N 0.621 109.464 108.800 0.071 0.000 3.166 36 G HA2 0.839 4.795 3.960 -0.006 0.000 0.267 36 G HA3 0.839 4.795 3.960 -0.006 0.000 0.267 36 G C 0.134 175.066 174.900 0.053 0.000 1.256 36 G CA -0.208 44.928 45.100 0.060 0.000 0.859 36 G HN 2.199 nan 8.290 nan 0.000 0.590 37 G N -1.176 107.652 108.800 0.047 0.000 2.719 37 G HA2 -0.098 3.858 3.960 -0.006 0.000 0.686 37 G HA3 -0.098 3.858 3.960 -0.006 0.000 0.686 37 G C 0.524 175.459 174.900 0.058 0.000 1.201 37 G CA 0.371 45.501 45.100 0.050 0.000 0.768 37 G HN 0.758 nan 8.290 nan 0.000 0.629 38 K N 0.758 121.191 120.400 0.056 0.000 2.059 38 K HA -0.156 4.161 4.320 -0.006 0.000 0.212 38 K C 2.780 179.415 176.600 0.057 0.000 1.050 38 K CA 2.212 58.530 56.287 0.052 0.000 0.927 38 K CB -0.250 32.280 32.500 0.049 0.000 0.714 38 K HN 0.819 nan 8.250 nan 0.000 0.447 39 G N 0.483 109.326 108.800 0.071 0.000 2.484 39 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.218 39 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.218 39 G C 1.349 176.305 174.900 0.092 0.000 1.130 39 G CA 0.350 45.497 45.100 0.079 0.000 0.784 39 G HN 0.107 nan 8.290 nan 0.000 0.543 40 L N 0.140 121.423 121.223 0.100 0.000 2.375 40 L HA 0.111 4.447 4.340 -0.006 0.000 0.215 40 L C 2.359 179.280 176.870 0.085 0.000 1.108 40 L CA -0.010 54.895 54.840 0.108 0.000 0.830 40 L CB -0.163 41.969 42.059 0.121 0.000 0.959 40 L HN 0.048 nan 8.230 nan 0.000 0.457 41 N N 0.087 118.830 118.700 0.072 0.000 2.120 41 N HA -0.146 4.590 4.740 -0.006 0.000 0.188 41 N C 1.905 177.448 175.510 0.055 0.000 1.024 41 N CA 1.221 54.310 53.050 0.065 0.000 0.852 41 N CB -0.439 38.082 38.487 0.056 0.000 1.003 41 N HN 0.072 nan 8.380 nan 0.000 0.424 42 V N 1.192 121.134 119.914 0.047 0.000 2.261 42 V HA -0.225 3.891 4.120 -0.006 0.000 0.246 42 V C 2.274 178.387 176.094 0.032 0.000 1.047 42 V CA 1.917 64.236 62.300 0.031 0.000 1.015 42 V CB -1.113 30.724 31.823 0.024 0.000 0.642 42 V HN 0.329 nan 8.190 nan 0.000 0.446 43 T N -0.299 114.284 114.554 0.049 0.000 2.653 43 T HA -0.276 4.070 4.350 -0.006 0.000 0.268 43 T C 2.060 176.788 174.700 0.046 0.000 1.035 43 T CA 1.949 64.079 62.100 0.051 0.000 1.154 43 T CB -0.299 68.618 68.868 0.082 0.000 0.862 43 T HN 0.405 nan 8.240 nan 0.000 0.441 44 R N 0.081 120.617 120.500 0.059 0.000 2.115 44 R HA 0.007 4.343 4.340 -0.006 0.000 0.230 44 R C 2.477 178.797 176.300 0.033 0.000 1.111 44 R CA 0.789 56.926 56.100 0.062 0.000 0.976 44 R CB -0.405 29.949 30.300 0.091 0.000 0.870 44 R HN 0.260 nan 8.270 nan 0.000 0.445 45 V N 1.207 121.135 119.914 0.022 0.000 2.453 45 V HA -0.178 3.938 4.120 -0.006 0.000 0.247 45 V C 2.200 178.280 176.094 -0.023 0.000 1.048 45 V CA 1.394 63.689 62.300 -0.009 0.000 1.049 45 V CB -0.300 31.523 31.823 0.001 0.000 0.672 45 V HN 0.273 nan 8.190 nan 0.000 0.457 46 L N 0.146 121.362 121.223 -0.012 0.000 2.046 46 L HA -0.145 4.192 4.340 -0.006 0.000 0.208 46 L C 2.754 179.609 176.870 -0.026 0.000 1.077 46 L CA 1.486 56.312 54.840 -0.023 0.000 0.747 46 L CB -0.775 41.272 42.059 -0.020 0.000 0.896 46 L HN 0.357 nan 8.230 nan 0.000 0.432 47 A N -0.469 122.344 122.820 -0.011 0.000 1.908 47 A HA -0.274 4.042 4.320 -0.006 0.000 0.218 47 A C 2.226 179.794 177.584 -0.027 0.000 1.181 47 A CA 1.738 53.770 52.037 -0.009 0.000 0.627 47 A CB -0.478 18.531 19.000 0.015 0.000 0.818 47 A HN 0.480 nan 8.150 nan 0.000 0.445 48 Q N -0.462 119.311 119.800 -0.044 0.000 1.967 48 Q HA -0.142 4.194 4.340 -0.006 0.000 0.202 48 Q C 2.248 178.195 176.000 -0.089 0.000 0.985 48 Q CA 2.231 57.986 55.803 -0.081 0.000 0.839 48 Q CB -0.639 28.016 28.738 -0.138 0.000 0.906 48 Q HN 0.759 nan 8.270 nan 0.000 0.423 49 V N -2.249 117.611 119.914 -0.091 0.000 2.688 49 V HA -0.009 4.108 4.120 -0.006 0.000 0.256 49 V C 1.173 177.210 176.094 -0.095 0.000 1.084 49 V CA 1.517 63.751 62.300 -0.109 0.000 1.103 49 V CB -1.087 30.679 31.823 -0.096 0.000 0.688 49 V HN 0.591 nan 8.190 nan 0.000 0.480 50 G N -0.527 108.232 108.800 -0.067 0.000 2.173 50 G HA2 -0.136 3.821 3.960 -0.006 0.000 0.174 50 G HA3 -0.136 3.821 3.960 -0.006 0.000 0.174 50 G C -0.362 174.516 174.900 -0.036 0.000 1.025 50 G CA -0.013 45.057 45.100 -0.051 0.000 0.706 50 G HN 0.567 nan 8.290 nan 0.000 0.499 51 E N 1.061 121.238 120.200 -0.038 0.000 2.216 51 E HA 0.386 4.732 4.350 -0.006 0.000 0.279 51 E C -2.181 174.399 176.600 -0.034 0.000 0.997 51 E CA -1.951 54.426 56.400 -0.038 0.000 0.817 51 E CB 1.660 31.326 29.700 -0.055 0.000 1.096 51 E HN 0.209 nan 8.360 nan 0.000 0.393 52 P HA -0.007 nan 4.420 nan 0.000 0.259 52 P C -0.456 176.812 177.300 -0.054 0.000 1.211 52 P CA 0.223 63.305 63.100 -0.029 0.000 0.810 52 P CB 0.400 32.096 31.700 -0.005 0.000 0.815 53 V N 5.903 125.792 119.914 -0.041 0.000 2.733 53 V HA 0.494 4.610 4.120 -0.006 0.000 0.306 53 V C -1.410 174.662 176.094 -0.038 0.000 1.084 53 V CA -1.044 61.233 62.300 -0.039 0.000 0.905 53 V CB 2.332 34.139 31.823 -0.025 0.000 1.010 53 V HN 0.279 nan 8.190 nan 0.000 0.424 54 L N 6.627 127.824 121.223 -0.044 0.000 2.333 54 L HA 0.945 5.282 4.340 -0.006 0.000 0.280 54 L C 0.169 177.010 176.870 -0.048 0.000 1.004 54 L CA 0.039 54.843 54.840 -0.060 0.000 0.820 54 L CB 1.567 43.581 42.059 -0.076 0.000 1.247 54 L HN 0.875 nan 8.230 nan 0.000 0.416 55 A N 3.521 126.295 122.820 -0.078 0.000 2.301 55 A HA 0.792 5.108 4.320 -0.006 0.000 0.298 55 A C -0.214 177.212 177.584 -0.263 0.000 1.185 55 A CA -0.198 51.788 52.037 -0.086 0.000 0.830 55 A CB 0.902 19.890 19.000 -0.020 0.000 1.112 55 A HN 0.707 nan 8.150 nan 0.000 0.508 56 S N 0.368 116.055 115.700 -0.022 0.000 2.685 56 S HA 0.938 5.404 4.470 -0.006 0.000 0.282 56 S C -0.063 174.787 174.600 0.416 0.000 1.159 56 S CA 0.338 58.609 58.200 0.119 0.000 0.833 56 S CB 1.752 65.090 63.200 0.231 0.000 1.151 56 S HN 2.431 nan 8.310 nan 0.000 0.485 57 G N 0.730 109.834 108.800 0.507 0.000 2.339 57 G HA2 0.245 4.202 3.960 -0.006 0.000 0.275 57 G HA3 0.245 4.202 3.960 -0.006 0.000 0.275 57 G C -2.061 172.802 174.900 -0.061 0.000 1.323 57 G CA -0.853 44.301 45.100 0.089 0.000 0.927 57 G HN 0.579 nan 8.290 nan 0.000 0.486 58 F N 0.950 120.921 119.950 0.034 0.000 2.420 58 F HA 0.745 5.268 4.527 -0.007 0.000 0.342 58 F C 0.923 176.688 175.800 -0.058 0.000 1.113 58 F CA -0.578 57.439 58.000 0.028 0.000 1.059 58 F CB 1.697 40.650 39.000 -0.078 0.000 1.128 58 F HN 0.569 nan 8.300 nan 0.000 0.475 59 I N 0.128 120.765 120.570 0.110 0.000 2.730 59 I HA 1.058 5.224 4.170 -0.006 0.000 0.298 59 I C -0.463 175.662 176.117 0.012 0.000 1.089 59 I CA -0.783 60.475 61.300 -0.070 0.000 1.041 59 I CB 2.357 40.153 38.000 -0.339 0.000 1.235 59 I HN 0.633 nan 8.210 nan 0.000 0.423 60 G N 1.903 110.690 108.800 -0.021 0.000 2.718 60 G HA2 0.684 4.641 3.960 -0.006 0.000 0.295 60 G HA3 0.684 4.641 3.960 -0.006 0.000 0.295 60 G C -0.364 174.525 174.900 -0.019 0.000 1.421 60 G CA -0.311 44.786 45.100 -0.004 0.000 0.902 60 G HN 1.500 nan 8.290 nan 0.000 0.501 61 G N 0.834 109.628 108.800 -0.010 0.000 2.645 61 G HA2 -0.163 3.793 3.960 -0.006 0.000 0.239 61 G HA3 -0.163 3.793 3.960 -0.006 0.000 0.239 61 G C 0.717 175.614 174.900 -0.005 0.000 1.331 61 G CA 0.731 45.825 45.100 -0.009 0.000 0.890 61 G HN 0.889 nan 8.290 nan 0.000 0.572 62 E N -0.218 119.980 120.200 -0.003 0.000 2.106 62 E HA 0.087 4.433 4.350 -0.006 0.000 0.192 62 E C 2.735 179.352 176.600 0.030 0.000 0.984 62 E CA 1.397 57.803 56.400 0.011 0.000 0.806 62 E CB -0.127 29.571 29.700 -0.003 0.000 0.750 62 E HN 0.461 nan 8.360 nan 0.000 0.458 63 L N -0.333 120.890 121.223 0.001 0.000 2.156 63 L HA 0.020 4.356 4.340 -0.006 0.000 0.208 63 L C 2.345 179.235 176.870 0.033 0.000 1.095 63 L CA 0.952 55.800 54.840 0.014 0.000 0.770 63 L CB -0.640 41.395 42.059 -0.041 0.000 0.914 63 L HN 0.260 nan 8.230 nan 0.000 0.439 64 G N -0.478 108.305 108.800 -0.027 0.000 2.418 64 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.217 64 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.217 64 G C 1.486 176.334 174.900 -0.086 0.000 1.158 64 G CA 0.625 45.665 45.100 -0.100 0.000 0.771 64 G HN 0.367 nan 8.290 nan 0.000 0.545 65 Q N -0.811 118.979 119.800 -0.017 0.000 2.124 65 Q HA -0.135 4.201 4.340 -0.006 0.000 0.202 65 Q C 2.175 178.178 176.000 0.004 0.000 0.977 65 Q CA 1.343 57.144 55.803 -0.004 0.000 0.850 65 Q CB -0.295 28.456 28.738 0.022 0.000 0.901 65 Q HN 0.472 nan 8.270 nan 0.000 0.429 66 F N 0.694 120.594 119.950 -0.084 0.000 2.134 66 F HA -0.166 4.357 4.527 -0.006 0.000 0.299 66 F C 1.794 177.537 175.800 -0.095 0.000 1.097 66 F CA 1.323 59.276 58.000 -0.079 0.000 1.264 66 F CB -0.110 38.855 39.000 -0.060 0.000 1.001 66 F HN 0.059 nan 8.300 nan 0.000 0.479 67 I N 0.263 120.831 120.570 -0.003 0.000 2.163 67 I HA -0.347 3.820 4.170 -0.006 0.000 0.243 67 I C 2.723 178.719 176.117 -0.202 0.000 1.085 67 I CA 1.273 62.504 61.300 -0.115 0.000 1.347 67 I CB -0.991 36.930 38.000 -0.132 0.000 1.044 67 I HN 0.259 nan 8.210 nan 0.000 0.408 68 A N 0.595 123.285 122.820 -0.217 0.000 1.908 68 A HA -0.290 4.026 4.320 -0.006 0.000 0.218 68 A C 2.409 179.873 177.584 -0.200 0.000 1.181 68 A CA 2.055 53.937 52.037 -0.260 0.000 0.627 68 A CB -0.587 18.323 19.000 -0.149 0.000 0.818 68 A HN 0.364 nan 8.150 nan 0.000 0.445 69 K N -0.733 119.508 120.400 -0.264 0.000 2.097 69 K HA -0.174 4.142 4.320 -0.006 0.000 0.205 69 K C 1.794 178.088 176.600 -0.509 0.000 1.050 69 K CA 1.357 57.397 56.287 -0.411 0.000 0.938 69 K CB -0.078 32.144 32.500 -0.464 0.000 0.718 69 K HN 0.168 nan 8.250 nan 0.000 0.442 70 K N 0.956 121.075 120.400 -0.467 0.000 2.057 70 K HA -0.105 4.211 4.320 -0.006 0.000 0.207 70 K C 2.089 178.634 176.600 -0.092 0.000 1.049 70 K CA 1.148 57.253 56.287 -0.304 0.000 0.931 70 K CB -0.345 31.964 32.500 -0.318 0.000 0.714 70 K HN 0.260 nan 8.250 nan 0.000 0.440 71 L N 0.511 121.697 121.223 -0.061 0.000 2.162 71 L HA -0.091 4.246 4.340 -0.006 0.000 0.205 71 L C 1.819 178.757 176.870 0.113 0.000 1.086 71 L CA 0.704 55.580 54.840 0.060 0.000 0.778 71 L CB -0.387 41.739 42.059 0.113 0.000 0.928 71 L HN 0.041 nan 8.230 nan 0.000 0.446 72 D N -0.130 120.327 120.400 0.095 0.000 2.116 72 D HA -0.209 4.428 4.640 -0.006 0.000 0.193 72 D C 2.028 178.394 176.300 0.110 0.000 0.998 72 D CA 1.484 55.549 54.000 0.108 0.000 0.836 72 D CB -0.213 40.621 40.800 0.057 0.000 0.951 72 D HN 0.428 nan 8.370 nan 0.000 0.449 73 H N -0.233 118.843 119.070 0.010 0.000 2.319 73 H HA -0.015 4.537 4.556 -0.006 0.000 0.299 73 H C 1.426 176.760 175.328 0.010 0.000 1.092 73 H CA 1.015 57.060 56.048 -0.004 0.000 1.302 73 H CB 0.180 29.922 29.762 -0.033 0.000 1.373 73 H HN 0.087 nan 8.280 nan 0.000 0.497 74 A N 0.240 123.152 122.820 0.154 0.000 2.327 74 A HA 0.014 4.330 4.320 -0.006 0.000 0.228 74 A C 0.071 177.700 177.584 0.076 0.000 1.275 74 A CA 0.473 52.570 52.037 0.100 0.000 0.875 74 A CB 0.200 19.256 19.000 0.093 0.000 0.925 74 A HN 0.518 nan 8.150 nan 0.000 0.493 75 D N -1.748 118.698 120.400 0.077 0.000 2.946 75 D HA -0.166 4.471 4.640 -0.006 0.000 0.202 75 D C -0.022 176.306 176.300 0.046 0.000 1.068 75 D CA 1.149 55.180 54.000 0.051 0.000 1.011 75 D CB -1.725 39.094 40.800 0.032 0.000 1.105 75 D HN 0.583 nan 8.370 nan 0.000 0.425 76 I N 1.641 122.255 120.570 0.074 0.000 2.396 76 I HA 0.045 4.212 4.170 -0.006 0.000 0.289 76 I C 1.115 177.286 176.117 0.091 0.000 1.056 76 I CA -0.088 61.257 61.300 0.075 0.000 1.365 76 I CB 0.640 38.696 38.000 0.093 0.000 1.407 76 I HN -0.281 nan 8.210 nan 0.000 0.509 77 K N 5.787 126.188 120.400 0.002 0.000 2.355 77 K HA 0.241 4.557 4.320 -0.006 0.000 0.270 77 K C -0.640 175.906 176.600 -0.090 0.000 1.003 77 K CA -0.053 56.171 56.287 -0.104 0.000 0.957 77 K CB 0.426 32.862 32.500 -0.106 0.000 0.939 77 K HN 0.660 nan 8.250 nan 0.000 0.482 78 H N -2.177 116.791 119.070 -0.169 0.000 2.996 78 H HA 0.589 5.142 4.556 -0.006 0.000 0.368 78 H C -1.500 173.627 175.328 -0.335 0.000 1.185 78 H CA -1.201 54.603 56.048 -0.407 0.000 1.160 78 H CB 1.750 31.138 29.762 -0.623 0.000 1.820 78 H HN 0.494 nan 8.280 nan 0.000 0.547 79 A N 2.466 125.119 122.820 -0.279 0.000 3.355 79 A HA 0.407 4.723 4.320 -0.006 0.000 0.290 79 A C -1.419 176.278 177.584 0.188 0.000 0.973 79 A CA -0.579 51.464 52.037 0.008 0.000 0.933 79 A CB -0.658 18.399 19.000 0.095 0.000 1.138 79 A HN 0.402 nan 8.150 nan 0.000 0.490 80 F N -0.001 120.126 119.950 0.295 0.000 2.443 80 F HA 0.292 4.815 4.527 -0.007 0.000 0.353 80 F C 0.457 176.350 175.800 0.154 0.000 1.101 80 F CA -0.161 57.984 58.000 0.242 0.000 1.226 80 F CB 0.352 39.448 39.000 0.160 0.000 1.140 80 F HN 0.482 nan 8.300 nan 0.000 0.557 81 Y N 3.873 124.336 120.300 0.271 0.000 2.393 81 Y HA 0.109 4.655 4.550 -0.006 0.000 0.338 81 Y C 0.617 176.646 175.900 0.216 0.000 1.029 81 Y CA -0.176 58.013 58.100 0.148 0.000 1.239 81 Y CB 0.141 38.750 38.460 0.247 0.000 1.170 81 Y HN 0.534 nan 8.280 nan 0.000 0.515 82 N N 6.426 125.151 118.700 0.042 0.000 2.514 82 N HA 0.256 4.992 4.740 -0.006 0.000 0.277 82 N C -0.777 174.841 175.510 0.179 0.000 1.126 82 N CA -0.078 53.028 53.050 0.094 0.000 0.978 82 N CB 0.620 39.106 38.487 -0.001 0.000 1.106 82 N HN 0.742 nan 8.380 nan 0.000 0.461 83 I N -0.251 120.433 120.570 0.190 0.000 2.910 83 I HA 0.397 4.564 4.170 -0.006 0.000 0.310 83 I C 1.022 177.181 176.117 0.070 0.000 1.043 83 I CA -0.924 60.476 61.300 0.167 0.000 1.053 83 I CB 1.639 39.718 38.000 0.131 0.000 1.242 83 I HN 0.271 nan 8.210 nan 0.000 0.452 84 K N 1.922 122.348 120.400 0.043 0.000 2.148 84 K HA 0.083 4.399 4.320 -0.006 0.000 0.204 84 K C 1.105 177.703 176.600 -0.004 0.000 1.050 84 K CA 0.957 57.253 56.287 0.015 0.000 0.942 84 K CB -0.301 32.204 32.500 0.008 0.000 0.724 84 K HN 0.871 nan 8.250 nan 0.000 0.446 85 G N 1.157 109.946 108.800 -0.019 0.000 2.621 85 G HA2 0.095 4.051 3.960 -0.006 0.000 0.271 85 G HA3 0.095 4.051 3.960 -0.006 0.000 0.271 85 G C -0.897 173.988 174.900 -0.025 0.000 1.236 85 G CA -0.435 44.644 45.100 -0.035 0.000 0.958 85 G HN 0.097 nan 8.290 nan 0.000 0.512 86 E N -0.714 119.466 120.200 -0.033 0.000 2.187 86 E HA 0.348 4.694 4.350 -0.006 0.000 0.268 86 E C -0.309 176.269 176.600 -0.037 0.000 0.896 86 E CA -0.404 55.977 56.400 -0.030 0.000 0.766 86 E CB 1.578 31.260 29.700 -0.029 0.000 1.142 86 E HN 0.332 nan 8.360 nan 0.000 0.408 87 T N 3.115 117.646 114.554 -0.038 0.000 2.946 87 T HA 0.008 4.354 4.350 -0.006 0.000 0.311 87 T C 0.422 175.098 174.700 -0.041 0.000 1.063 87 T CA 0.209 62.283 62.100 -0.044 0.000 1.139 87 T CB 0.153 68.985 68.868 -0.061 0.000 0.994 87 T HN 0.425 nan 8.240 nan 0.000 0.547 88 R N 2.522 123.000 120.500 -0.037 0.000 2.549 88 R HA 0.470 4.806 4.340 -0.006 0.000 0.259 88 R C -0.519 175.759 176.300 -0.037 0.000 1.095 88 R CA -0.857 55.222 56.100 -0.035 0.000 1.148 88 R CB 0.669 30.952 30.300 -0.028 0.000 1.181 88 R HN 0.521 nan 8.270 nan 0.000 0.571 89 N N -1.317 117.360 118.700 -0.038 0.000 2.443 89 N HA 0.431 5.167 4.740 -0.006 0.000 0.293 89 N C -1.370 174.126 175.510 -0.022 0.000 1.159 89 N CA -0.527 52.498 53.050 -0.041 0.000 0.904 89 N CB 1.878 40.337 38.487 -0.047 0.000 1.214 89 N HN 0.438 nan 8.380 nan 0.000 0.513 90 C N 1.096 120.384 119.300 -0.020 0.000 2.802 90 C HA 0.567 5.023 4.460 -0.006 0.000 0.307 90 C C -1.036 173.947 174.990 -0.013 0.000 1.222 90 C CA -0.750 58.264 59.018 -0.006 0.000 1.580 90 C CB 0.880 28.621 27.740 0.002 0.000 2.119 90 C HN 0.531 nan 8.230 nan 0.000 0.479 91 I N 2.361 122.939 120.570 0.015 0.000 2.441 91 I HA 0.655 4.822 4.170 -0.006 0.000 0.295 91 I C 0.290 176.434 176.117 0.044 0.000 0.994 91 I CA -0.658 60.664 61.300 0.038 0.000 1.144 91 I CB 1.192 39.266 38.000 0.123 0.000 1.314 91 I HN 0.816 nan 8.210 nan 0.000 0.445 92 A N 7.602 130.439 122.820 0.028 0.000 2.332 92 A HA 0.779 5.095 4.320 -0.006 0.000 0.300 92 A C -0.619 177.043 177.584 0.130 0.000 1.153 92 A CA -0.447 51.629 52.037 0.065 0.000 0.764 92 A CB 0.563 19.581 19.000 0.030 0.000 1.174 92 A HN 0.579 nan 8.150 nan 0.000 0.467 93 I N 3.493 124.172 120.570 0.181 0.000 2.304 93 I HA 0.263 4.429 4.170 -0.006 0.000 0.291 93 I C -0.644 175.654 176.117 0.302 0.000 1.018 93 I CA -0.111 61.329 61.300 0.233 0.000 1.260 93 I CB 1.067 39.146 38.000 0.132 0.000 1.390 93 I HN 0.478 nan 8.210 nan 0.000 0.475 94 L N 7.820 129.188 121.223 0.241 0.000 2.265 94 L HA 0.499 4.835 4.340 -0.006 0.000 0.289 94 L C -0.685 176.320 176.870 0.224 0.000 1.033 94 L CA -0.606 54.340 54.840 0.178 0.000 0.814 94 L CB 0.366 42.482 42.059 0.095 0.000 1.203 94 L HN 0.712 nan 8.230 nan 0.000 0.423 95 H N 0.112 119.202 119.070 0.033 0.000 3.149 95 H HA 0.303 4.856 4.556 -0.006 0.000 0.334 95 H C -0.754 174.586 175.328 0.019 0.000 1.000 95 H CA -0.959 55.104 56.048 0.025 0.000 1.415 95 H CB 0.881 30.657 29.762 0.023 0.000 1.819 95 H HN 0.631 nan 8.280 nan 0.000 0.486 96 E N 2.658 122.864 120.200 0.009 0.000 2.360 96 E HA -0.275 4.071 4.350 -0.006 0.000 0.238 96 E C 1.004 177.554 176.600 -0.083 0.000 1.186 96 E CA 0.977 57.362 56.400 -0.025 0.000 0.719 96 E CB -1.450 28.258 29.700 0.012 0.000 1.236 96 E HN 1.385 nan 8.360 nan 0.000 0.386 97 G N -0.234 108.512 108.800 -0.090 0.000 2.159 97 G HA2 -0.348 3.608 3.960 -0.006 0.000 0.256 97 G HA3 -0.348 3.608 3.960 -0.006 0.000 0.256 97 G C 0.052 174.870 174.900 -0.135 0.000 0.977 97 G CA 0.617 45.666 45.100 -0.085 0.000 0.652 97 G HN 0.347 nan 8.290 nan 0.000 0.531 98 Q N -0.481 119.154 119.800 -0.274 0.000 2.266 98 Q HA 0.623 4.960 4.340 -0.006 0.000 0.261 98 Q C -0.311 175.530 176.000 -0.266 0.000 0.985 98 Q CA -0.571 55.028 55.803 -0.339 0.000 0.873 98 Q CB 1.785 30.165 28.738 -0.597 0.000 1.306 98 Q HN 0.307 nan 8.270 nan 0.000 0.447 99 Q N 1.513 121.252 119.800 -0.101 0.000 2.363 99 Q HA 0.305 4.641 4.340 -0.006 0.000 0.265 99 Q C -1.413 174.628 176.000 0.068 0.000 1.032 99 Q CA -0.254 55.553 55.803 0.008 0.000 0.746 99 Q CB 1.413 30.159 28.738 0.013 0.000 1.237 99 Q HN 0.558 nan 8.270 nan 0.000 0.475 100 T N 4.026 118.681 114.554 0.167 0.000 2.788 100 T HA 0.356 4.702 4.350 -0.006 0.000 0.296 100 T C -0.823 173.948 174.700 0.119 0.000 1.009 100 T CA -0.447 61.756 62.100 0.172 0.000 0.949 100 T CB 0.883 69.919 68.868 0.280 0.000 0.946 100 T HN 0.499 nan 8.240 nan 0.000 0.453 101 E N 2.605 122.854 120.200 0.080 0.000 2.212 101 E HA 0.530 4.876 4.350 -0.006 0.000 0.268 101 E C -0.598 176.032 176.600 0.050 0.000 0.902 101 E CA -0.751 55.687 56.400 0.063 0.000 0.779 101 E CB 2.140 31.869 29.700 0.049 0.000 1.172 101 E HN 0.519 nan 8.360 nan 0.000 0.409 102 I N 3.908 124.506 120.570 0.047 0.000 2.355 102 I HA 0.288 4.454 4.170 -0.006 0.000 0.288 102 I C -0.746 175.386 176.117 0.026 0.000 0.999 102 I CA -0.598 60.723 61.300 0.034 0.000 1.163 102 I CB 0.732 38.753 38.000 0.035 0.000 1.316 102 I HN 0.274 nan 8.210 nan 0.000 0.454 103 L N 6.358 127.593 121.223 0.019 0.000 2.305 103 L HA 0.491 4.828 4.340 -0.006 0.000 0.284 103 L C -0.083 176.790 176.870 0.005 0.000 1.013 103 L CA -0.705 54.143 54.840 0.013 0.000 0.819 103 L CB 1.420 43.489 42.059 0.016 0.000 1.227 103 L HN 0.559 nan 8.230 nan 0.000 0.417 104 E N 1.722 121.921 120.200 -0.001 0.000 2.331 104 E HA 0.048 4.394 4.350 -0.006 0.000 0.272 104 E C 0.301 176.893 176.600 -0.013 0.000 1.036 104 E CA -0.279 56.116 56.400 -0.009 0.000 0.864 104 E CB 1.803 31.495 29.700 -0.014 0.000 1.035 104 E HN 0.535 nan 8.360 nan 0.000 0.408 105 Q N 2.074 121.862 119.800 -0.019 0.000 2.061 105 Q HA -0.129 4.208 4.340 -0.006 0.000 0.204 105 Q C 0.635 176.612 176.000 -0.037 0.000 0.984 105 Q CA 1.566 57.353 55.803 -0.027 0.000 0.846 105 Q CB 0.014 28.733 28.738 -0.032 0.000 0.902 105 Q HN 0.800 nan 8.270 nan 0.000 0.421 106 G N -0.012 108.764 108.800 -0.040 0.000 2.549 106 G HA2 -0.158 3.798 3.960 -0.006 0.000 0.404 106 G HA3 -0.158 3.798 3.960 -0.006 0.000 0.404 106 G C -2.692 172.169 174.900 -0.066 0.000 1.292 106 G CA -0.435 44.636 45.100 -0.049 0.000 0.935 106 G HN 0.311 nan 8.290 nan 0.000 0.512 107 P HA 0.339 nan 4.420 nan 0.000 0.274 107 P C -0.498 176.718 177.300 -0.140 0.000 1.231 107 P CA -0.127 62.914 63.100 -0.098 0.000 0.790 107 P CB 1.232 32.875 31.700 -0.096 0.000 0.951 108 E N 1.786 121.905 120.200 -0.135 0.000 2.259 108 E HA 0.222 4.568 4.350 -0.006 0.000 0.281 108 E C -0.276 176.191 176.600 -0.222 0.000 1.027 108 E CA -0.622 55.678 56.400 -0.166 0.000 0.838 108 E CB 0.544 30.170 29.700 -0.122 0.000 1.066 108 E HN 0.290 nan 8.360 nan 0.000 0.401 109 I N 4.325 124.704 120.570 -0.320 0.000 2.365 109 I HA 0.090 4.256 4.170 -0.006 0.000 0.291 109 I C 0.352 176.303 176.117 -0.276 0.000 1.004 109 I CA -0.608 60.438 61.300 -0.424 0.000 1.311 109 I CB 0.679 38.219 38.000 -0.767 0.000 1.401 109 I HN 0.523 nan 8.210 nan 0.000 0.491 110 D N 4.767 125.051 120.400 -0.192 0.000 2.332 110 D HA 0.145 4.782 4.640 -0.006 0.000 0.252 110 D C 0.562 176.815 176.300 -0.078 0.000 1.050 110 D CA -0.524 53.411 54.000 -0.109 0.000 0.970 110 D CB 0.603 41.368 40.800 -0.058 0.000 1.141 110 D HN 0.236 nan 8.370 nan 0.000 0.485 111 N N 0.481 119.157 118.700 -0.040 0.000 2.091 111 N HA -0.209 4.527 4.740 -0.006 0.000 0.193 111 N C 1.442 176.972 175.510 0.034 0.000 1.021 111 N CA 1.512 54.560 53.050 -0.004 0.000 0.862 111 N CB -0.325 38.166 38.487 0.008 0.000 1.018 111 N HN 0.468 nan 8.380 nan 0.000 0.429 112 Q N 0.843 120.670 119.800 0.046 0.000 2.061 112 Q HA -0.083 4.253 4.340 -0.006 0.000 0.204 112 Q C 1.975 178.051 176.000 0.127 0.000 0.984 112 Q CA 1.381 57.237 55.803 0.090 0.000 0.846 112 Q CB -0.303 28.491 28.738 0.094 0.000 0.902 112 Q HN 0.535 nan 8.270 nan 0.000 0.421 113 E N 0.035 120.299 120.200 0.108 0.000 2.047 113 E HA -0.114 4.232 4.350 -0.006 0.000 0.191 113 E C 1.950 178.594 176.600 0.073 0.000 0.987 113 E CA 0.857 57.335 56.400 0.130 0.000 0.799 113 E CB -0.229 29.518 29.700 0.079 0.000 0.752 113 E HN 0.379 nan 8.360 nan 0.000 0.449 114 A N 1.433 124.258 122.820 0.008 0.000 1.873 114 A HA -0.218 4.099 4.320 -0.006 0.000 0.218 114 A C 2.372 180.142 177.584 0.309 0.000 1.193 114 A CA 2.096 54.189 52.037 0.094 0.000 0.629 114 A CB -0.816 18.161 19.000 -0.038 0.000 0.826 114 A HN 0.314 nan 8.150 nan 0.000 0.447 115 A N -0.925 122.009 122.820 0.190 0.000 1.970 115 A HA 0.261 4.577 4.320 -0.006 0.000 0.216 115 A C 2.367 180.039 177.584 0.147 0.000 1.170 115 A CA 1.589 53.731 52.037 0.175 0.000 0.645 115 A CB -1.220 17.854 19.000 0.122 0.000 0.816 115 A HN 0.730 nan 8.150 nan 0.000 0.447 116 G N -0.951 107.914 108.800 0.109 0.000 2.440 116 G HA2 -0.254 3.703 3.960 -0.006 0.000 0.218 116 G HA3 -0.254 3.703 3.960 -0.006 0.000 0.218 116 G C 1.454 176.306 174.900 -0.081 0.000 1.154 116 G CA 1.212 46.360 45.100 0.079 0.000 0.767 116 G HN 0.507 nan 8.290 nan 0.000 0.552 117 F N 1.082 120.788 119.950 -0.408 0.000 2.259 117 F HA 0.125 4.649 4.527 -0.006 0.000 0.298 117 F C 2.410 178.270 175.800 0.099 0.000 1.088 117 F CA 0.705 58.558 58.000 -0.245 0.000 1.358 117 F CB -0.057 38.805 39.000 -0.230 0.000 1.040 117 F HN 0.083 nan 8.300 nan 0.000 0.505 118 I N 0.399 121.082 120.570 0.187 0.000 2.208 118 I HA -0.341 3.825 4.170 -0.006 0.000 0.245 118 I C 2.366 178.506 176.117 0.039 0.000 1.097 118 I CA 1.307 62.656 61.300 0.082 0.000 1.363 118 I CB -0.394 37.646 38.000 0.067 0.000 1.051 118 I HN 0.051 nan 8.210 nan 0.000 0.413 119 K N -0.421 120.010 120.400 0.052 0.000 2.057 119 K HA -0.223 4.093 4.320 -0.006 0.000 0.206 119 K C 2.132 178.751 176.600 0.031 0.000 1.050 119 K CA 1.451 57.767 56.287 0.048 0.000 0.935 119 K CB -0.588 31.966 32.500 0.091 0.000 0.715 119 K HN 0.360 nan 8.250 nan 0.000 0.439 120 H N 0.560 119.598 119.070 -0.053 0.000 2.319 120 H HA -0.162 4.390 4.556 -0.006 0.000 0.299 120 H C 1.911 177.105 175.328 -0.223 0.000 1.092 120 H CA 1.974 57.976 56.048 -0.078 0.000 1.302 120 H CB -0.508 29.282 29.762 0.047 0.000 1.373 120 H HN 0.138 nan 8.280 nan 0.000 0.497 121 F N 1.623 121.163 119.950 -0.684 0.000 2.095 121 F HA -0.173 4.350 4.527 -0.006 0.000 0.298 121 F C 2.290 177.871 175.800 -0.365 0.000 1.104 121 F CA 2.104 59.708 58.000 -0.660 0.000 1.232 121 F CB -0.486 38.104 39.000 -0.682 0.000 0.987 121 F HN 0.296 nan 8.300 nan 0.000 0.475 122 E N -0.291 119.700 120.200 -0.348 0.000 2.147 122 E HA -0.326 4.020 4.350 -0.006 0.000 0.199 122 E C 2.167 178.564 176.600 -0.337 0.000 1.005 122 E CA 1.890 58.089 56.400 -0.334 0.000 0.810 122 E CB -0.288 29.333 29.700 -0.131 0.000 0.736 122 E HN 0.646 nan 8.360 nan 0.000 0.460 123 Q N -0.246 119.385 119.800 -0.282 0.000 2.123 123 Q HA -0.130 4.206 4.340 -0.006 0.000 0.199 123 Q C 2.062 177.883 176.000 -0.298 0.000 0.966 123 Q CA 0.733 56.399 55.803 -0.228 0.000 0.845 123 Q CB 0.080 28.736 28.738 -0.138 0.000 0.907 123 Q HN 0.160 nan 8.270 nan 0.000 0.439 124 L N 0.014 120.975 121.223 -0.437 0.000 2.109 124 L HA -0.119 4.218 4.340 -0.006 0.000 0.207 124 L C 2.002 178.628 176.870 -0.407 0.000 1.086 124 L CA 1.081 55.677 54.840 -0.407 0.000 0.760 124 L CB -0.700 41.087 42.059 -0.453 0.000 0.910 124 L HN 0.232 nan 8.230 nan 0.000 0.437 125 L N -0.244 120.607 121.223 -0.619 0.000 2.129 125 L HA -0.233 4.104 4.340 -0.006 0.000 0.212 125 L C 2.375 179.064 176.870 -0.302 0.000 1.087 125 L CA 1.634 56.143 54.840 -0.551 0.000 0.757 125 L CB -0.562 41.042 42.059 -0.759 0.000 0.896 125 L HN 0.362 nan 8.230 nan 0.000 0.434 126 E N -0.382 119.663 120.200 -0.258 0.000 2.204 126 E HA -0.208 4.138 4.350 -0.006 0.000 0.195 126 E C 1.163 177.689 176.600 -0.123 0.000 0.990 126 E CA 1.257 57.559 56.400 -0.164 0.000 0.821 126 E CB 0.040 29.656 29.700 -0.140 0.000 0.750 126 E HN 0.606 nan 8.360 nan 0.000 0.477 127 K N -0.180 120.140 120.400 -0.133 0.000 2.514 127 K HA 0.176 4.493 4.320 -0.006 0.000 0.207 127 K C -0.230 176.319 176.600 -0.086 0.000 1.035 127 K CA -0.161 56.070 56.287 -0.093 0.000 1.113 127 K CB 0.767 33.215 32.500 -0.087 0.000 0.846 127 K HN -0.069 nan 8.250 nan 0.000 0.491 128 V N -2.662 117.192 119.914 -0.099 0.000 2.925 128 V HA 0.383 4.500 4.120 -0.006 0.000 0.311 128 V C 0.102 176.157 176.094 -0.065 0.000 1.104 128 V CA -0.803 61.445 62.300 -0.087 0.000 0.954 128 V CB 2.077 33.839 31.823 -0.102 0.000 1.022 128 V HN 0.234 nan 8.190 nan 0.000 0.427 129 E N 1.416 121.582 120.200 -0.056 0.000 2.498 129 E HA 0.592 4.939 4.350 -0.006 0.000 0.203 129 E C 0.222 176.797 176.600 -0.043 0.000 1.013 129 E CA 0.577 56.959 56.400 -0.030 0.000 0.927 129 E CB 1.170 30.871 29.700 0.002 0.000 1.012 129 E HN 1.113 nan 8.360 nan 0.000 0.482 130 A N 0.275 123.062 122.820 -0.055 0.000 2.555 130 A HA 0.491 4.807 4.320 -0.006 0.000 0.297 130 A C -1.363 176.210 177.584 -0.019 0.000 1.060 130 A CA -0.577 51.435 52.037 -0.042 0.000 0.710 130 A CB 1.594 20.550 19.000 -0.072 0.000 1.282 130 A HN -0.036 nan 8.150 nan 0.000 0.399 131 V N 1.027 120.951 119.914 0.016 0.000 2.531 131 V HA 0.752 4.868 4.120 -0.006 0.000 0.301 131 V C 0.410 176.519 176.094 0.025 0.000 1.034 131 V CA -0.248 62.085 62.300 0.055 0.000 0.865 131 V CB 1.506 33.419 31.823 0.151 0.000 0.995 131 V HN 1.557 nan 8.190 nan 0.000 0.424 132 A N 6.318 129.148 122.820 0.017 0.000 2.249 132 A HA 0.838 5.154 4.320 -0.006 0.000 0.314 132 A C -0.522 177.058 177.584 -0.007 0.000 1.290 132 A CA -0.345 51.688 52.037 -0.007 0.000 0.893 132 A CB 0.154 19.147 19.000 -0.011 0.000 1.165 132 A HN 0.806 nan 8.150 nan 0.000 0.530 133 I N 2.288 122.821 120.570 -0.061 0.000 2.339 133 I HA 0.334 4.500 4.170 -0.006 0.000 0.290 133 I C 0.049 176.090 176.117 -0.127 0.000 0.994 133 I CA 0.060 61.282 61.300 -0.130 0.000 1.191 133 I CB 1.866 39.668 38.000 -0.329 0.000 1.343 133 I HN 0.511 nan 8.210 nan 0.000 0.458 134 S N 3.746 119.421 115.700 -0.042 0.000 2.521 134 S HA 0.858 5.325 4.470 -0.006 0.000 0.295 134 S C 0.041 174.684 174.600 0.073 0.000 1.098 134 S CA -0.383 57.819 58.200 0.004 0.000 0.999 134 S CB 1.976 65.194 63.200 0.030 0.000 1.034 134 S HN 1.106 nan 8.310 nan 0.000 0.483 135 G N 2.178 111.027 108.800 0.083 0.000 2.795 135 G HA2 -0.100 3.857 3.960 -0.006 0.000 0.664 135 G HA3 -0.100 3.857 3.960 -0.006 0.000 0.664 135 G C -0.170 174.867 174.900 0.228 0.000 1.381 135 G CA -0.474 44.703 45.100 0.128 0.000 0.853 135 G HN 1.366 nan 8.290 nan 0.000 0.545 136 S N -0.748 115.055 115.700 0.172 0.000 2.614 136 S HA 0.672 5.138 4.470 -0.006 0.000 0.265 136 S C 0.700 175.354 174.600 0.090 0.000 1.303 136 S CA -0.460 57.838 58.200 0.162 0.000 1.000 136 S CB 1.058 64.304 63.200 0.077 0.000 0.935 136 S HN 1.048 nan 8.310 nan 0.000 0.551 137 L N 2.428 123.610 121.223 -0.068 0.000 2.380 137 L HA 0.357 4.693 4.340 -0.006 0.000 0.273 137 L C -1.645 175.135 176.870 -0.150 0.000 1.138 137 L CA -1.816 52.896 54.840 -0.214 0.000 0.832 137 L CB -0.119 41.716 42.059 -0.373 0.000 1.124 137 L HN 0.577 nan 8.230 nan 0.000 0.454 138 P HA 0.002 nan 4.420 nan 0.000 0.271 138 P C -0.644 176.532 177.300 -0.205 0.000 1.244 138 P CA -0.484 62.516 63.100 -0.167 0.000 0.793 138 P CB 0.603 32.179 31.700 -0.206 0.000 0.984 139 K N -0.088 120.210 120.400 -0.170 0.000 2.469 139 K HA 0.189 4.505 4.320 -0.006 0.000 0.274 139 K C 1.217 177.692 176.600 -0.209 0.000 0.983 139 K CA 1.123 57.315 56.287 -0.158 0.000 0.974 139 K CB -0.467 31.961 32.500 -0.120 0.000 0.913 139 K HN 0.811 nan 8.250 nan 0.000 0.493 140 G N 2.486 111.178 108.800 -0.181 0.000 2.241 140 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.244 140 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.244 140 G C 0.068 174.832 174.900 -0.226 0.000 0.998 140 G CA -0.048 44.940 45.100 -0.187 0.000 0.621 140 G HN 0.488 nan 8.290 nan 0.000 0.519 141 L N 1.198 122.243 121.223 -0.296 0.000 2.395 141 L HA 0.364 4.700 4.340 -0.006 0.000 0.269 141 L C 0.423 177.179 176.870 -0.190 0.000 1.133 141 L CA -1.013 53.608 54.840 -0.364 0.000 0.812 141 L CB 0.523 42.221 42.059 -0.603 0.000 1.125 141 L HN 0.080 nan 8.230 nan 0.000 0.452 142 N N 1.476 120.121 118.700 -0.091 0.000 2.479 142 N HA -0.024 4.712 4.740 -0.006 0.000 0.257 142 N C 0.860 176.379 175.510 0.016 0.000 1.232 142 N CA -0.166 52.884 53.050 -0.001 0.000 0.920 142 N CB 0.812 39.340 38.487 0.068 0.000 1.105 142 N HN 0.549 nan 8.380 nan 0.000 0.444 143 Q N 0.613 120.419 119.800 0.011 0.000 2.226 143 Q HA -0.173 4.164 4.340 -0.006 0.000 0.204 143 Q C 0.006 176.037 176.000 0.052 0.000 0.975 143 Q CA 1.350 57.160 55.803 0.012 0.000 0.866 143 Q CB -0.170 28.577 28.738 0.015 0.000 0.915 143 Q HN 0.597 nan 8.270 nan 0.000 0.440 144 D N -0.504 119.943 120.400 0.079 0.000 2.352 144 D HA -0.139 4.497 4.640 -0.006 0.000 0.232 144 D C 1.166 177.535 176.300 0.115 0.000 1.055 144 D CA -0.089 53.968 54.000 0.096 0.000 0.891 144 D CB -0.399 40.451 40.800 0.083 0.000 0.897 144 D HN 0.365 nan 8.370 nan 0.000 0.529 145 Y N 0.358 120.638 120.300 -0.033 0.000 2.293 145 Y HA -0.224 4.322 4.550 -0.007 0.000 0.291 145 Y C 1.454 177.361 175.900 0.012 0.000 1.137 145 Y CA 1.388 59.458 58.100 -0.049 0.000 1.202 145 Y CB -0.099 38.280 38.460 -0.134 0.000 0.990 145 Y HN -0.132 nan 8.280 nan 0.000 0.537 146 Y N -0.872 119.503 120.300 0.125 0.000 2.220 146 Y HA -0.101 4.445 4.550 -0.007 0.000 0.291 146 Y C 2.570 178.468 175.900 -0.002 0.000 1.129 146 Y CA 0.581 58.704 58.100 0.039 0.000 1.161 146 Y CB -1.322 37.181 38.460 0.072 0.000 0.997 146 Y HN 0.170 nan 8.280 nan 0.000 0.522 147 A N -0.012 122.928 122.820 0.200 0.000 1.908 147 A HA -0.282 4.034 4.320 -0.006 0.000 0.218 147 A C 2.144 179.765 177.584 0.062 0.000 1.181 147 A CA 2.015 54.141 52.037 0.148 0.000 0.627 147 A CB -0.754 18.340 19.000 0.157 0.000 0.818 147 A HN 0.548 nan 8.150 nan 0.000 0.445 148 Q N -0.682 119.108 119.800 -0.017 0.000 2.119 148 Q HA -0.063 4.273 4.340 -0.006 0.000 0.201 148 Q C 2.029 177.941 176.000 -0.148 0.000 0.972 148 Q CA 1.412 57.147 55.803 -0.114 0.000 0.847 148 Q CB -0.275 28.346 28.738 -0.195 0.000 0.903 148 Q HN 0.744 nan 8.270 nan 0.000 0.433 149 I N 0.333 120.794 120.570 -0.181 0.000 2.163 149 I HA -0.288 3.879 4.170 -0.006 0.000 0.240 149 I C 2.092 178.201 176.117 -0.013 0.000 1.081 149 I CA 1.208 62.377 61.300 -0.218 0.000 1.353 149 I CB -0.164 37.625 38.000 -0.351 0.000 1.054 149 I HN 0.193 nan 8.210 nan 0.000 0.407 150 I N 0.462 121.044 120.570 0.019 0.000 2.286 150 I HA -0.307 3.859 4.170 -0.006 0.000 0.248 150 I C 2.594 178.729 176.117 0.029 0.000 1.115 150 I CA 1.315 62.655 61.300 0.067 0.000 1.392 150 I CB -0.471 37.588 38.000 0.099 0.000 1.065 150 I HN 0.321 nan 8.210 nan 0.000 0.418 151 E N 1.464 121.609 120.200 -0.092 0.000 2.058 151 E HA -0.282 4.064 4.350 -0.006 0.000 0.194 151 E C 2.352 178.786 176.600 -0.277 0.000 0.997 151 E CA 1.529 57.657 56.400 -0.453 0.000 0.801 151 E CB 0.051 29.316 29.700 -0.725 0.000 0.746 151 E HN 0.430 nan 8.360 nan 0.000 0.450 152 R N -0.308 120.130 120.500 -0.104 0.000 2.075 152 R HA -0.072 4.264 4.340 -0.006 0.000 0.232 152 R C 2.679 178.983 176.300 0.008 0.000 1.126 152 R CA 1.489 57.574 56.100 -0.025 0.000 0.963 152 R CB -0.406 29.947 30.300 0.088 0.000 0.858 152 R HN 0.301 nan 8.270 nan 0.000 0.435 153 C N 0.567 119.921 119.300 0.090 0.000 2.413 153 C HA -0.103 4.354 4.460 -0.006 0.000 0.276 153 C C 2.623 177.637 174.990 0.040 0.000 1.248 153 C CA 0.558 59.621 59.018 0.076 0.000 1.742 153 C CB -0.693 27.131 27.740 0.139 0.000 2.017 153 C HN 0.488 nan 8.230 nan 0.000 0.481 154 Q N 0.861 120.687 119.800 0.043 0.000 2.079 154 Q HA -0.102 4.234 4.340 -0.006 0.000 0.200 154 Q C 1.945 177.970 176.000 0.042 0.000 0.974 154 Q CA 1.209 57.053 55.803 0.069 0.000 0.840 154 Q CB -0.654 28.174 28.738 0.149 0.000 0.898 154 Q HN 0.665 nan 8.270 nan 0.000 0.430 155 N N 0.633 119.330 118.700 -0.005 0.000 2.348 155 N HA -0.120 4.616 4.740 -0.006 0.000 0.185 155 N C 0.968 176.472 175.510 -0.010 0.000 1.019 155 N CA 0.928 53.970 53.050 -0.013 0.000 0.880 155 N CB 0.102 38.558 38.487 -0.053 0.000 0.965 155 N HN 0.119 nan 8.380 nan 0.000 0.437 156 K N -0.442 119.949 120.400 -0.015 0.000 2.373 156 K HA 0.199 4.515 4.320 -0.006 0.000 0.202 156 K C 0.565 177.162 176.600 -0.005 0.000 1.025 156 K CA -0.022 56.250 56.287 -0.025 0.000 1.115 156 K CB 0.377 32.841 32.500 -0.060 0.000 0.858 156 K HN 0.130 nan 8.250 nan 0.000 0.525 157 G N 1.758 110.567 108.800 0.016 0.000 2.305 157 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.287 157 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.287 157 G C -0.046 174.872 174.900 0.030 0.000 1.036 157 G CA 0.295 45.414 45.100 0.031 0.000 0.887 157 G HN 0.113 nan 8.290 nan 0.000 0.505 158 V N 1.312 121.240 119.914 0.023 0.000 2.347 158 V HA 0.431 4.547 4.120 -0.006 0.000 0.280 158 V C -1.688 174.428 176.094 0.035 0.000 1.021 158 V CA -1.758 60.553 62.300 0.017 0.000 0.847 158 V CB 1.829 33.647 31.823 -0.009 0.000 0.990 158 V HN 0.172 nan 8.190 nan 0.000 0.444 159 P HA 0.250 nan 4.420 nan 0.000 0.276 159 P C -0.713 176.607 177.300 0.033 0.000 1.230 159 P CA -0.115 63.008 63.100 0.038 0.000 0.776 159 P CB 0.927 32.640 31.700 0.022 0.000 0.888 160 V N 5.245 125.186 119.914 0.045 0.000 2.384 160 V HA 0.283 4.399 4.120 -0.006 0.000 0.287 160 V C 0.239 176.343 176.094 0.017 0.000 1.020 160 V CA -0.481 61.838 62.300 0.031 0.000 0.850 160 V CB 1.183 33.029 31.823 0.037 0.000 0.987 160 V HN 0.347 nan 8.190 nan 0.000 0.436 161 I N 6.151 126.715 120.570 -0.010 0.000 2.304 161 I HA 0.367 4.533 4.170 -0.006 0.000 0.291 161 I C -0.393 175.701 176.117 -0.039 0.000 1.018 161 I CA -0.113 61.171 61.300 -0.025 0.000 1.260 161 I CB 1.343 39.310 38.000 -0.055 0.000 1.390 161 I HN 0.404 nan 8.210 nan 0.000 0.475 162 L N 6.908 128.112 121.223 -0.033 0.000 2.298 162 L HA 0.505 4.841 4.340 -0.006 0.000 0.284 162 L C -0.793 176.052 176.870 -0.042 0.000 1.013 162 L CA -0.063 54.739 54.840 -0.063 0.000 0.824 162 L CB 1.063 43.089 42.059 -0.056 0.000 1.221 162 L HN 0.458 nan 8.230 nan 0.000 0.418 163 D N 4.900 125.269 120.400 -0.053 0.000 2.477 163 D HA 0.472 5.108 4.640 -0.006 0.000 0.239 163 D C -0.914 175.380 176.300 -0.009 0.000 1.102 163 D CA -0.111 53.877 54.000 -0.020 0.000 0.901 163 D CB 0.413 41.205 40.800 -0.012 0.000 1.026 163 D HN 0.690 nan 8.370 nan 0.000 0.515 164 C N 1.130 120.438 119.300 0.013 0.000 3.291 164 C HA 0.975 5.431 4.460 -0.006 0.000 0.316 164 C C -0.257 174.778 174.990 0.074 0.000 1.391 164 C CA -0.713 58.339 59.018 0.057 0.000 1.394 164 C CB 1.209 29.003 27.740 0.090 0.000 1.744 164 C HN 0.476 nan 8.230 nan 0.000 0.461 165 S N 0.041 115.793 115.700 0.088 0.000 2.811 165 S HA 0.958 5.425 4.470 -0.006 0.000 0.311 165 S C 0.548 175.201 174.600 0.089 0.000 1.152 165 S CA 0.369 58.619 58.200 0.084 0.000 0.864 165 S CB 0.683 63.925 63.200 0.070 0.000 1.226 165 S HN 2.986 nan 8.310 nan 0.000 0.541 166 G N 1.322 110.171 108.800 0.082 0.000 2.614 166 G HA2 -0.117 3.839 3.960 -0.006 0.000 0.303 166 G HA3 -0.117 3.839 3.960 -0.006 0.000 0.303 166 G C 1.142 176.087 174.900 0.075 0.000 1.270 166 G CA 1.100 46.244 45.100 0.073 0.000 0.988 166 G HN 1.865 nan 8.290 nan 0.000 0.551 167 A N -1.795 121.064 122.820 0.064 0.000 1.969 167 A HA 0.133 4.450 4.320 -0.006 0.000 0.218 167 A C 2.606 180.237 177.584 0.078 0.000 1.169 167 A CA 3.094 55.167 52.037 0.060 0.000 0.635 167 A CB -1.025 18.001 19.000 0.043 0.000 0.810 167 A HN 1.364 nan 8.150 nan 0.000 0.445 168 T N 0.201 114.812 114.554 0.096 0.000 2.720 168 T HA -0.173 4.173 4.350 -0.006 0.000 0.268 168 T C 1.780 176.584 174.700 0.174 0.000 1.037 168 T CA 1.603 63.791 62.100 0.147 0.000 1.144 168 T CB -0.347 68.630 68.868 0.181 0.000 0.864 168 T HN 0.341 nan 8.240 nan 0.000 0.444 169 L N 0.650 121.956 121.223 0.138 0.000 2.179 169 L HA 0.159 4.495 4.340 -0.006 0.000 0.208 169 L C 2.378 179.317 176.870 0.115 0.000 1.096 169 L CA 1.601 56.518 54.840 0.129 0.000 0.779 169 L CB -0.638 41.494 42.059 0.122 0.000 0.922 169 L HN 0.143 nan 8.230 nan 0.000 0.443 170 Q N -1.476 118.381 119.800 0.094 0.000 2.311 170 Q HA -0.112 4.225 4.340 -0.006 0.000 0.203 170 Q C 1.777 177.811 176.000 0.056 0.000 0.954 170 Q CA 1.458 57.298 55.803 0.063 0.000 0.885 170 Q CB 0.134 28.900 28.738 0.047 0.000 0.963 170 Q HN 0.522 nan 8.270 nan 0.000 0.471 171 T N -0.514 114.086 114.554 0.077 0.000 2.777 171 T HA -0.095 4.252 4.350 -0.006 0.000 0.266 171 T C 1.647 176.402 174.700 0.092 0.000 1.040 171 T CA 1.304 63.451 62.100 0.079 0.000 1.141 171 T CB -0.036 68.887 68.868 0.092 0.000 0.868 171 T HN 0.087 nan 8.240 nan 0.000 0.444 172 V N 1.280 121.264 119.914 0.117 0.000 2.809 172 V HA 0.023 4.139 4.120 -0.006 0.000 0.256 172 V C 2.213 178.361 176.094 0.090 0.000 1.080 172 V CA 1.072 63.445 62.300 0.122 0.000 1.102 172 V CB -0.621 31.284 31.823 0.137 0.000 0.705 172 V HN 0.435 nan 8.190 nan 0.000 0.475 173 L N -0.620 120.643 121.223 0.067 0.000 2.162 173 L HA -0.017 4.319 4.340 -0.006 0.000 0.205 173 L C 2.385 179.251 176.870 -0.007 0.000 1.086 173 L CA 1.147 56.004 54.840 0.028 0.000 0.778 173 L CB -0.388 41.665 42.059 -0.011 0.000 0.928 173 L HN 0.267 nan 8.230 nan 0.000 0.446 174 E N 0.369 120.568 120.200 -0.001 0.000 2.208 174 E HA -0.116 4.231 4.350 -0.006 0.000 0.193 174 E C 0.612 177.212 176.600 -0.001 0.000 0.988 174 E CA 0.170 56.564 56.400 -0.011 0.000 0.828 174 E CB -0.051 29.647 29.700 -0.003 0.000 0.763 174 E HN 0.493 nan 8.360 nan 0.000 0.478 175 N N 0.547 119.263 118.700 0.025 0.000 2.525 175 N HA 0.017 4.753 4.740 -0.006 0.000 0.271 175 N C -2.089 173.413 175.510 -0.012 0.000 1.194 175 N CA -1.168 51.903 53.050 0.035 0.000 0.964 175 N CB 1.155 39.700 38.487 0.096 0.000 1.126 175 N HN -0.334 nan 8.380 nan 0.000 0.452 176 P HA -0.092 nan 4.420 nan 0.000 0.218 176 P C -0.679 176.419 177.300 -0.337 0.000 1.149 176 P CA 1.167 64.098 63.100 -0.281 0.000 0.817 176 P CB -0.039 31.368 31.700 -0.489 0.000 0.785 177 Y N 0.507 120.829 120.300 0.037 0.000 2.383 177 Y HA 0.253 4.799 4.550 -0.006 0.000 0.344 177 Y C 1.050 176.980 175.900 0.049 0.000 0.986 177 Y CA -0.349 57.776 58.100 0.042 0.000 1.175 177 Y CB 0.630 39.115 38.460 0.042 0.000 1.152 177 Y HN -0.269 nan 8.280 nan 0.000 0.511 178 K N 5.387 125.889 120.400 0.170 0.000 2.259 178 K HA 0.494 4.810 4.320 -0.006 0.000 0.249 178 K C -2.813 173.858 176.600 0.119 0.000 0.942 178 K CA -2.046 54.313 56.287 0.120 0.000 0.816 178 K CB 1.875 34.426 32.500 0.084 0.000 1.155 178 K HN 0.307 nan 8.250 nan 0.000 0.428 179 P HA 0.157 nan 4.420 nan 0.000 0.278 179 P C 0.098 177.462 177.300 0.107 0.000 1.258 179 P CA -0.326 62.830 63.100 0.092 0.000 0.811 179 P CB 0.787 32.530 31.700 0.072 0.000 1.063 180 T N -0.767 113.850 114.554 0.106 0.000 2.809 180 T HA 0.070 4.416 4.350 -0.006 0.000 0.260 180 T C 0.747 175.565 174.700 0.197 0.000 1.039 180 T CA 0.937 63.123 62.100 0.143 0.000 1.141 180 T CB -0.076 68.869 68.868 0.128 0.000 0.869 180 T HN 0.209 nan 8.240 nan 0.000 0.437 181 V N 2.958 122.958 119.914 0.143 0.000 2.531 181 V HA 0.586 4.702 4.120 -0.006 0.000 0.301 181 V C -0.429 175.715 176.094 0.083 0.000 1.034 181 V CA -1.307 61.078 62.300 0.142 0.000 0.865 181 V CB 1.580 33.419 31.823 0.026 0.000 0.995 181 V HN 0.423 nan 8.190 nan 0.000 0.424 182 I N 2.193 122.820 120.570 0.094 0.000 2.910 182 I HA 0.880 5.047 4.170 -0.006 0.000 0.310 182 I C -0.436 175.698 176.117 0.028 0.000 1.043 182 I CA -1.076 60.258 61.300 0.056 0.000 1.053 182 I CB 2.373 40.422 38.000 0.083 0.000 1.242 182 I HN 0.638 nan 8.210 nan 0.000 0.452 183 K N 1.357 121.763 120.400 0.010 0.000 3.306 183 K HA 0.462 4.778 4.320 -0.006 0.000 0.169 183 K C -2.956 173.645 176.600 0.002 0.000 1.110 183 K CA -0.958 55.327 56.287 -0.003 0.000 0.783 183 K CB 0.035 32.523 32.500 -0.021 0.000 0.958 183 K HN 0.391 nan 8.250 nan 0.000 0.581 184 P HA 0.053 nan 4.420 nan 0.000 0.275 184 P C -0.731 176.576 177.300 0.011 0.000 1.228 184 P CA -0.329 62.777 63.100 0.010 0.000 0.786 184 P CB 0.777 32.479 31.700 0.004 0.000 0.927 185 N N 2.066 120.784 118.700 0.031 0.000 2.294 185 N HA 0.005 4.741 4.740 -0.006 0.000 0.248 185 N C 1.225 176.769 175.510 0.056 0.000 1.300 185 N CA -0.367 52.708 53.050 0.042 0.000 0.925 185 N CB -0.108 38.404 38.487 0.043 0.000 1.188 185 N HN 0.377 nan 8.380 nan 0.000 0.512 186 I N -1.021 119.597 120.570 0.080 0.000 2.286 186 I HA -0.292 3.874 4.170 -0.006 0.000 0.248 186 I C 2.170 178.408 176.117 0.202 0.000 1.115 186 I CA 1.452 62.833 61.300 0.135 0.000 1.392 186 I CB -0.289 37.796 38.000 0.142 0.000 1.065 186 I HN 0.767 nan 8.210 nan 0.000 0.418 187 S N 0.679 116.460 115.700 0.134 0.000 2.348 187 S HA -0.259 4.208 4.470 -0.006 0.000 0.221 187 S C 1.830 176.514 174.600 0.140 0.000 1.033 187 S CA 1.815 60.093 58.200 0.130 0.000 1.010 187 S CB -0.388 62.859 63.200 0.079 0.000 0.891 187 S HN 0.568 nan 8.310 nan 0.000 0.442 188 E N 0.613 120.875 120.200 0.104 0.000 2.077 188 E HA -0.125 4.221 4.350 -0.006 0.000 0.193 188 E C 2.111 178.776 176.600 0.109 0.000 0.989 188 E CA 1.264 57.723 56.400 0.099 0.000 0.800 188 E CB -0.376 29.370 29.700 0.077 0.000 0.746 188 E HN 0.460 nan 8.360 nan 0.000 0.452 189 L N 0.137 121.394 121.223 0.056 0.000 2.013 189 L HA -0.250 4.087 4.340 -0.006 0.000 0.212 189 L C 1.981 178.846 176.870 -0.009 0.000 1.073 189 L CA 1.837 56.651 54.840 -0.042 0.000 0.753 189 L CB -0.410 41.514 42.059 -0.225 0.000 0.890 189 L HN 0.142 nan 8.230 nan 0.000 0.432 190 Y N -1.007 119.347 120.300 0.091 0.000 2.337 190 Y HA -0.154 4.395 4.550 -0.002 0.000 0.293 190 Y C 2.749 178.699 175.900 0.083 0.000 1.123 190 Y CA 1.384 59.534 58.100 0.083 0.000 1.201 190 Y CB -0.252 38.231 38.460 0.039 0.000 1.011 190 Y HN 0.346 nan 8.280 nan 0.000 0.545 191 Q N 0.699 120.630 119.800 0.217 0.000 2.045 191 Q HA -0.244 4.092 4.340 -0.006 0.000 0.206 191 Q C 2.039 178.116 176.000 0.128 0.000 0.991 191 Q CA 1.958 57.848 55.803 0.145 0.000 0.851 191 Q CB -0.388 28.420 28.738 0.117 0.000 0.911 191 Q HN 0.528 nan 8.270 nan 0.000 0.418 192 L N 0.195 121.508 121.223 0.149 0.000 2.187 192 L HA -0.188 4.148 4.340 -0.006 0.000 0.213 192 L C 1.964 178.881 176.870 0.078 0.000 1.100 192 L CA 0.776 55.696 54.840 0.133 0.000 0.765 192 L CB -0.091 42.112 42.059 0.241 0.000 0.904 192 L HN 0.274 nan 8.230 nan 0.000 0.437 193 L N -1.341 119.949 121.223 0.112 0.000 2.640 193 L HA 0.139 4.475 4.340 -0.006 0.000 0.230 193 L C 0.467 177.385 176.870 0.080 0.000 1.123 193 L CA -0.124 54.761 54.840 0.075 0.000 0.900 193 L CB -0.043 42.083 42.059 0.113 0.000 1.146 193 L HN 0.244 nan 8.230 nan 0.000 0.484 194 N N 0.390 119.145 118.700 0.091 0.000 2.708 194 N HA -0.226 4.510 4.740 -0.006 0.000 0.251 194 N C -0.070 175.495 175.510 0.091 0.000 1.123 194 N CA 0.911 54.008 53.050 0.078 0.000 0.739 194 N CB -0.864 37.652 38.487 0.048 0.000 1.113 194 N HN 0.483 nan 8.380 nan 0.000 0.561 195 Q N 0.149 120.038 119.800 0.149 0.000 2.227 195 Q HA 0.412 4.748 4.340 -0.006 0.000 0.245 195 Q C -2.048 174.019 176.000 0.112 0.000 0.926 195 Q CA -1.619 54.282 55.803 0.163 0.000 0.895 195 Q CB 0.966 29.885 28.738 0.302 0.000 1.230 195 Q HN 0.155 nan 8.270 nan 0.000 0.450 196 P HA -0.001 nan 4.420 nan 0.000 0.272 196 P C -0.823 176.278 177.300 -0.331 0.000 1.240 196 P CA -0.397 62.644 63.100 -0.098 0.000 0.791 196 P CB 0.585 32.231 31.700 -0.090 0.000 0.978 197 L N 1.951 122.974 121.223 -0.334 0.000 2.410 197 L HA 0.248 4.584 4.340 -0.006 0.000 0.273 197 L C -0.040 176.499 176.870 -0.552 0.000 1.144 197 L CA 0.750 55.264 54.840 -0.543 0.000 0.863 197 L CB -0.372 41.545 42.059 -0.237 0.000 1.140 197 L HN 0.272 nan 8.230 nan 0.000 0.463 198 D N 3.311 123.211 120.400 -0.832 0.000 2.757 198 D HA 0.193 4.829 4.640 -0.006 0.000 0.249 198 D C 0.198 176.358 176.300 -0.234 0.000 1.168 198 D CA -0.293 53.460 54.000 -0.410 0.000 0.870 198 D CB 1.537 42.154 40.800 -0.305 0.000 1.411 198 D HN 0.672 nan 8.370 nan 0.000 0.525 199 E N 0.956 121.079 120.200 -0.130 0.000 2.299 199 E HA 0.008 4.355 4.350 -0.006 0.000 0.193 199 E C 0.503 177.060 176.600 -0.071 0.000 0.998 199 E CA 0.130 56.490 56.400 -0.067 0.000 0.851 199 E CB 0.376 30.045 29.700 -0.052 0.000 0.795 199 E HN 0.243 nan 8.360 nan 0.000 0.492 200 S N 0.644 116.296 115.700 -0.080 0.000 2.573 200 S HA -0.016 4.451 4.470 -0.006 0.000 0.277 200 S C 1.090 175.613 174.600 -0.129 0.000 1.346 200 S CA -0.433 57.718 58.200 -0.083 0.000 1.034 200 S CB 0.733 63.891 63.200 -0.069 0.000 0.879 200 S HN 0.157 nan 8.310 nan 0.000 0.528 201 L N 3.626 124.773 121.223 -0.126 0.000 1.989 201 L HA -0.036 4.301 4.340 -0.006 0.000 0.211 201 L C 2.107 178.836 176.870 -0.234 0.000 1.071 201 L CA 2.094 56.825 54.840 -0.182 0.000 0.749 201 L CB -0.848 41.162 42.059 -0.082 0.000 0.890 201 L HN 0.710 nan 8.230 nan 0.000 0.431 202 E N -0.944 119.164 120.200 -0.154 0.000 2.204 202 E HA -0.152 4.194 4.350 -0.006 0.000 0.194 202 E C 2.418 178.939 176.600 -0.132 0.000 0.989 202 E CA 1.100 57.412 56.400 -0.147 0.000 0.824 202 E CB -0.298 29.348 29.700 -0.090 0.000 0.756 202 E HN 0.529 nan 8.360 nan 0.000 0.477 203 S N -0.516 115.125 115.700 -0.099 0.000 2.371 203 S HA -0.042 4.425 4.470 -0.006 0.000 0.224 203 S C 1.807 176.379 174.600 -0.046 0.000 1.029 203 S CA 0.669 58.859 58.200 -0.017 0.000 0.978 203 S CB -0.145 63.077 63.200 0.036 0.000 0.833 203 S HN 0.198 nan 8.310 nan 0.000 0.466 204 L N 0.893 121.984 121.223 -0.220 0.000 2.083 204 L HA -0.076 4.260 4.340 -0.006 0.000 0.209 204 L C 2.674 179.247 176.870 -0.495 0.000 1.083 204 L CA 1.303 55.834 54.840 -0.515 0.000 0.752 204 L CB -0.372 41.035 42.059 -1.087 0.000 0.899 204 L HN 0.271 nan 8.230 nan 0.000 0.433 205 K N -0.536 119.605 120.400 -0.431 0.000 2.026 205 K HA -0.209 4.107 4.320 -0.006 0.000 0.208 205 K C 2.205 178.744 176.600 -0.103 0.000 1.048 205 K CA 1.309 57.397 56.287 -0.332 0.000 0.929 205 K CB -0.108 32.015 32.500 -0.628 0.000 0.713 205 K HN 0.330 nan 8.250 nan 0.000 0.439 206 Q N -0.231 119.517 119.800 -0.086 0.000 2.124 206 Q HA -0.137 4.199 4.340 -0.006 0.000 0.202 206 Q C 2.121 178.152 176.000 0.051 0.000 0.977 206 Q CA 1.440 57.246 55.803 0.006 0.000 0.850 206 Q CB -0.051 28.692 28.738 0.007 0.000 0.901 206 Q HN 0.330 nan 8.270 nan 0.000 0.429 207 A N 0.074 122.891 122.820 -0.006 0.000 1.897 207 A HA -0.086 4.230 4.320 -0.006 0.000 0.215 207 A C 2.217 179.864 177.584 0.106 0.000 1.181 207 A CA 1.075 53.096 52.037 -0.026 0.000 0.620 207 A CB -0.389 18.387 19.000 -0.374 0.000 0.821 207 A HN 0.205 nan 8.150 nan 0.000 0.443 208 V N 0.133 120.092 119.914 0.076 0.000 2.809 208 V HA -0.101 4.016 4.120 -0.006 0.000 0.256 208 V C 2.111 178.365 176.094 0.266 0.000 1.080 208 V CA 1.928 64.293 62.300 0.109 0.000 1.102 208 V CB -0.255 31.733 31.823 0.275 0.000 0.705 208 V HN 0.500 nan 8.190 nan 0.000 0.475 209 S N -1.247 114.621 115.700 0.280 0.000 2.575 209 S HA 0.107 4.573 4.470 -0.006 0.000 0.215 209 S C 0.804 175.529 174.600 0.208 0.000 0.966 209 S CA -0.096 58.258 58.200 0.256 0.000 0.911 209 S CB -0.088 63.271 63.200 0.264 0.000 0.780 209 S HN 0.518 nan 8.310 nan 0.000 0.514 210 Q N 1.631 121.576 119.800 0.241 0.000 2.364 210 Q HA 0.119 4.455 4.340 -0.006 0.000 0.267 210 Q C -1.767 174.278 176.000 0.074 0.000 0.999 210 Q CA -1.517 54.370 55.803 0.141 0.000 0.886 210 Q CB -0.002 28.806 28.738 0.117 0.000 1.243 210 Q HN 0.054 nan 8.270 nan 0.000 0.415 211 P HA -0.191 nan 4.420 nan 0.000 0.221 211 P C 1.238 178.478 177.300 -0.101 0.000 1.141 211 P CA 0.791 63.876 63.100 -0.025 0.000 0.794 211 P CB 0.171 31.854 31.700 -0.029 0.000 0.764 212 L N -1.837 119.237 121.223 -0.249 0.000 2.141 212 L HA -0.032 4.304 4.340 -0.006 0.000 0.209 212 L C 1.184 177.765 176.870 -0.481 0.000 1.094 212 L CA 1.761 56.320 54.840 -0.468 0.000 0.763 212 L CB -0.879 40.708 42.059 -0.787 0.000 0.908 212 L HN -0.150 nan 8.230 nan 0.000 0.437 213 F N 0.000 119.968 119.950 0.030 0.000 2.819 213 F HA 0.319 4.842 4.527 -0.007 0.000 0.294 213 F C 0.968 176.789 175.800 0.035 0.000 1.166 213 F CA -0.868 57.155 58.000 0.039 0.000 1.374 213 F CB -0.935 38.095 39.000 0.050 0.000 0.956 213 F HN 0.053 nan 8.300 nan 0.000 0.509 214 E N 0.594 120.858 120.200 0.107 0.000 2.415 214 E HA 0.231 4.577 4.350 -0.006 0.000 0.262 214 E C 1.407 178.050 176.600 0.071 0.000 1.038 214 E CA 0.869 57.312 56.400 0.071 0.000 0.921 214 E CB 0.639 30.351 29.700 0.020 0.000 0.950 214 E HN 0.592 nan 8.360 nan 0.000 0.438 215 G N 3.725 112.556 108.800 0.052 0.000 2.175 215 G HA2 -0.282 3.675 3.960 -0.006 0.000 0.265 215 G HA3 -0.282 3.675 3.960 -0.006 0.000 0.265 215 G C 0.220 175.160 174.900 0.067 0.000 0.979 215 G CA 0.582 45.709 45.100 0.044 0.000 0.663 215 G HN 0.522 nan 8.290 nan 0.000 0.533 216 I N 0.611 121.236 120.570 0.091 0.000 2.312 216 I HA 0.259 4.426 4.170 -0.006 0.000 0.290 216 I C 1.438 177.608 176.117 0.088 0.000 1.008 216 I CA -0.464 60.904 61.300 0.113 0.000 1.226 216 I CB 1.456 39.548 38.000 0.154 0.000 1.371 216 I HN 0.211 nan 8.210 nan 0.000 0.468 217 E N 5.165 125.422 120.200 0.095 0.000 2.058 217 E HA -0.149 4.197 4.350 -0.006 0.000 0.194 217 E C -0.367 176.248 176.600 0.025 0.000 0.997 217 E CA 1.495 57.921 56.400 0.042 0.000 0.801 217 E CB 0.317 30.093 29.700 0.127 0.000 0.746 217 E HN 0.570 nan 8.360 nan 0.000 0.450 218 W N -0.088 121.281 121.300 0.115 0.000 2.683 218 W HA 0.481 5.137 4.660 -0.007 0.000 0.329 218 W C -1.124 175.404 176.519 0.015 0.000 1.037 218 W CA -0.658 56.731 57.345 0.072 0.000 1.232 218 W CB 1.243 30.708 29.460 0.008 0.000 1.390 218 W HN -0.119 nan 8.180 nan 0.000 0.465 219 I N 5.630 126.371 120.570 0.284 0.000 2.439 219 I HA 0.352 4.519 4.170 -0.006 0.000 0.283 219 I C -0.633 175.566 176.117 0.136 0.000 1.023 219 I CA -0.674 60.703 61.300 0.128 0.000 1.100 219 I CB 1.115 39.110 38.000 -0.007 0.000 1.238 219 I HN 0.187 nan 8.210 nan 0.000 0.445 220 I N 7.179 127.802 120.570 0.088 0.000 2.359 220 I HA 0.305 4.471 4.170 -0.006 0.000 0.284 220 I C -0.544 175.596 176.117 0.039 0.000 1.018 220 I CA -0.633 60.701 61.300 0.056 0.000 1.173 220 I CB 1.418 39.404 38.000 -0.024 0.000 1.326 220 I HN 0.180 nan 8.210 nan 0.000 0.462 221 V N 4.956 124.924 119.914 0.089 0.000 2.311 221 V HA 0.229 4.345 4.120 -0.006 0.000 0.275 221 V C 0.561 176.719 176.094 0.107 0.000 1.022 221 V CA -0.501 61.861 62.300 0.104 0.000 0.830 221 V CB 1.227 33.157 31.823 0.178 0.000 1.012 221 V HN 0.772 nan 8.190 nan 0.000 0.452 222 S N 4.315 120.050 115.700 0.059 0.000 2.537 222 S HA 0.298 4.764 4.470 -0.006 0.000 0.286 222 S C 0.966 175.603 174.600 0.061 0.000 1.299 222 S CA -0.255 57.974 58.200 0.047 0.000 1.067 222 S CB 0.446 63.660 63.200 0.024 0.000 0.864 222 S HN 0.606 nan 8.310 nan 0.000 0.494 223 L N 4.599 125.858 121.223 0.059 0.000 2.298 223 L HA 0.382 4.718 4.340 -0.006 0.000 0.209 223 L C 1.583 178.474 176.870 0.034 0.000 1.084 223 L CA 0.566 55.439 54.840 0.055 0.000 0.816 223 L CB -0.512 41.582 42.059 0.059 0.000 0.967 223 L HN 0.934 nan 8.230 nan 0.000 0.460 224 G N -1.179 107.636 108.800 0.024 0.000 2.451 224 G HA2 0.015 3.971 3.960 -0.006 0.000 0.083 224 G HA3 0.015 3.971 3.960 -0.006 0.000 0.083 224 G C 0.268 175.172 174.900 0.007 0.000 1.107 224 G CA -0.016 45.093 45.100 0.015 0.000 1.117 224 G HN -0.060 nan 8.290 nan 0.000 0.454 225 A N 0.157 122.978 122.820 0.003 0.000 2.119 225 A HA 0.207 4.523 4.320 -0.006 0.000 0.216 225 A C 2.147 179.728 177.584 -0.004 0.000 1.152 225 A CA 2.218 54.254 52.037 -0.002 0.000 0.708 225 A CB -0.555 18.443 19.000 -0.003 0.000 0.805 225 A HN 0.951 nan 8.150 nan 0.000 0.460 226 Q N -1.755 118.046 119.800 0.002 0.000 2.432 226 Q HA 0.419 4.755 4.340 -0.006 0.000 0.205 226 Q C 0.920 176.921 176.000 0.003 0.000 0.945 226 Q CA 0.696 56.500 55.803 0.002 0.000 0.924 226 Q CB -0.094 28.648 28.738 0.008 0.000 1.016 226 Q HN 0.708 nan 8.270 nan 0.000 0.503 227 G N 0.445 109.247 108.800 0.004 0.000 2.301 227 G HA2 0.267 4.224 3.960 -0.006 0.000 0.194 227 G HA3 0.267 4.224 3.960 -0.006 0.000 0.194 227 G C -1.315 173.599 174.900 0.024 0.000 1.266 227 G CA -0.484 44.616 45.100 -0.000 0.000 1.210 227 G HN 0.790 nan 8.290 nan 0.000 0.524 228 A N -1.118 121.727 122.820 0.041 0.000 2.566 228 A HA 0.890 5.206 4.320 -0.006 0.000 0.292 228 A C -1.505 176.182 177.584 0.170 0.000 1.112 228 A CA -0.050 52.036 52.037 0.082 0.000 0.707 228 A CB 1.794 20.811 19.000 0.028 0.000 1.302 228 A HN 2.106 nan 8.150 nan 0.000 0.409 229 F N 0.635 120.613 119.950 0.046 0.000 2.495 229 F HA 0.774 5.299 4.527 -0.004 0.000 0.327 229 F C -0.018 175.857 175.800 0.125 0.000 1.103 229 F CA -0.138 57.913 58.000 0.084 0.000 0.949 229 F CB 1.763 40.799 39.000 0.060 0.000 1.142 229 F HN 0.946 nan 8.300 nan 0.000 0.457 230 A N 5.567 128.049 122.820 -0.562 0.000 2.498 230 A HA 0.692 5.008 4.320 -0.006 0.000 0.298 230 A C -1.679 175.700 177.584 -0.342 0.000 1.075 230 A CA -0.920 50.977 52.037 -0.233 0.000 0.714 230 A CB 1.768 20.854 19.000 0.144 0.000 1.299 230 A HN 0.783 nan 8.150 nan 0.000 0.407 231 K N 1.447 121.789 120.400 -0.097 0.000 2.507 231 K HA 0.406 4.722 4.320 -0.006 0.000 0.252 231 K C -1.570 174.909 176.600 -0.202 0.000 0.943 231 K CA -0.379 55.800 56.287 -0.181 0.000 0.808 231 K CB 1.010 33.451 32.500 -0.098 0.000 1.142 231 K HN 0.949 nan 8.250 nan 0.000 0.426 232 H N 5.665 124.396 119.070 -0.565 0.000 2.638 232 H HA 0.187 4.739 4.556 -0.007 0.000 0.317 232 H C -0.063 174.884 175.328 -0.634 0.000 1.006 232 H CA -0.348 55.133 56.048 -0.946 0.000 1.222 232 H CB 0.647 29.449 29.762 -1.600 0.000 1.419 232 H HN 0.884 nan 8.280 nan 0.000 0.489 233 N N 2.197 120.478 118.700 -0.697 0.000 1.613 233 N HA -0.351 4.386 4.740 -0.006 0.000 0.146 233 N C 1.192 176.466 175.510 -0.393 0.000 0.527 233 N CA 2.344 55.109 53.050 -0.474 0.000 1.174 233 N CB -1.278 36.926 38.487 -0.471 0.000 1.340 233 N HN 0.889 nan 8.380 nan 0.000 0.437 234 H N 0.534 119.332 119.070 -0.453 0.000 2.551 234 H HA 0.336 4.888 4.556 -0.006 0.000 0.271 234 H C -0.329 174.649 175.328 -0.584 0.000 0.984 234 H CA 0.586 56.374 56.048 -0.433 0.000 1.164 234 H CB -0.129 29.471 29.762 -0.270 0.000 1.437 234 H HN 0.241 nan 8.280 nan 0.000 0.550 235 T N 1.709 115.639 114.554 -1.040 0.000 2.859 235 T HA 0.436 4.782 4.350 -0.006 0.000 0.281 235 T C -0.748 173.375 174.700 -0.962 0.000 1.005 235 T CA -0.422 61.098 62.100 -0.966 0.000 1.025 235 T CB 1.111 69.469 68.868 -0.850 0.000 0.977 235 T HN 0.048 nan 8.240 nan 0.000 0.458 236 F N 1.823 121.468 119.950 -0.508 0.000 2.469 236 F HA 0.602 5.126 4.527 -0.005 0.000 0.332 236 F C -0.458 175.005 175.800 -0.563 0.000 1.103 236 F CA -1.050 56.684 58.000 -0.444 0.000 0.979 236 F CB 1.168 40.060 39.000 -0.180 0.000 1.137 236 F HN 0.474 nan 8.300 nan 0.000 0.463 237 Y N 1.297 121.511 120.300 -0.144 0.000 2.446 237 Y HA 0.569 5.115 4.550 -0.007 0.000 0.345 237 Y C -0.084 175.755 175.900 -0.101 0.000 0.984 237 Y CA -1.136 56.906 58.100 -0.097 0.000 1.058 237 Y CB 1.988 40.402 38.460 -0.077 0.000 1.220 237 Y HN 0.452 nan 8.280 nan 0.000 0.455 238 R N 1.697 122.303 120.500 0.175 0.000 2.460 238 R HA 0.786 5.122 4.340 -0.006 0.000 0.303 238 R C -1.858 174.485 176.300 0.072 0.000 0.968 238 R CA -0.682 55.511 56.100 0.155 0.000 0.889 238 R CB 1.172 31.564 30.300 0.154 0.000 1.123 238 R HN 0.562 nan 8.270 nan 0.000 0.455 239 V N 4.642 124.578 119.914 0.038 0.000 2.409 239 V HA 0.308 4.424 4.120 -0.006 0.000 0.291 239 V C -0.673 175.405 176.094 -0.027 0.000 1.020 239 V CA -1.020 61.257 62.300 -0.039 0.000 0.848 239 V CB 1.614 33.390 31.823 -0.079 0.000 0.990 239 V HN 0.739 nan 8.190 nan 0.000 0.430 240 N N 5.701 124.373 118.700 -0.047 0.000 2.501 240 N HA 0.470 5.206 4.740 -0.006 0.000 0.245 240 N C -0.371 175.104 175.510 -0.058 0.000 0.974 240 N CA -0.243 52.786 53.050 -0.035 0.000 0.941 240 N CB 2.028 40.501 38.487 -0.023 0.000 1.122 240 N HN 0.841 nan 8.380 nan 0.000 0.507 241 I N -0.393 120.146 120.570 -0.052 0.000 2.566 241 I HA 0.645 4.811 4.170 -0.006 0.000 0.303 241 I C -2.058 174.033 176.117 -0.044 0.000 0.983 241 I CA -1.983 59.280 61.300 -0.063 0.000 1.235 241 I CB 1.167 39.129 38.000 -0.064 0.000 1.386 241 I HN 0.153 nan 8.210 nan 0.000 0.494 242 P HA 0.112 nan 4.420 nan 0.000 0.274 242 P C -0.431 176.855 177.300 -0.022 0.000 1.246 242 P CA -0.194 62.888 63.100 -0.030 0.000 0.795 242 P CB 0.487 32.169 31.700 -0.030 0.000 1.006 243 T N -0.677 113.868 114.554 -0.015 0.000 2.863 243 T HA 0.485 4.832 4.350 -0.006 0.000 0.299 243 T C 0.806 175.501 174.700 -0.008 0.000 0.973 243 T CA -0.703 61.391 62.100 -0.010 0.000 0.994 243 T CB -1.141 67.723 68.868 -0.007 0.000 0.961 243 T HN 0.315 nan 8.240 nan 0.000 0.552 250 V N 2.233 122.162 119.914 0.026 0.000 2.446 250 V HA 0.500 4.616 4.120 -0.006 0.000 0.276 250 V C 1.496 177.610 176.094 0.033 0.000 1.030 250 V CA 0.813 63.130 62.300 0.028 0.000 1.033 250 V CB -0.052 31.787 31.823 0.026 0.000 0.993 250 V HN 0.806 nan 8.190 nan 0.000 0.477 251 G N 4.130 112.948 108.800 0.031 0.000 2.132 251 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.234 251 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.234 251 G C 0.940 175.859 174.900 0.031 0.000 0.989 251 G CA 0.620 45.740 45.100 0.034 0.000 0.676 251 G HN 1.191 nan 8.290 nan 0.000 0.522 252 S N -0.733 114.983 115.700 0.025 0.000 2.461 252 S HA 0.233 4.699 4.470 -0.006 0.000 0.228 252 S C 2.415 177.020 174.600 0.009 0.000 1.005 252 S CA 1.331 59.542 58.200 0.019 0.000 0.942 252 S CB -0.160 63.049 63.200 0.015 0.000 0.776 252 S HN 1.467 nan 8.310 nan 0.000 0.514 253 G N 1.723 110.530 108.800 0.011 0.000 2.422 253 G HA2 -0.134 3.822 3.960 -0.006 0.000 0.218 253 G HA3 -0.134 3.822 3.960 -0.006 0.000 0.218 253 G C 1.146 176.047 174.900 0.002 0.000 1.140 253 G CA 0.935 46.038 45.100 0.004 0.000 0.775 253 G HN 0.541 nan 8.290 nan 0.000 0.545 254 D N 0.729 121.136 120.400 0.012 0.000 2.149 254 D HA -0.035 4.601 4.640 -0.006 0.000 0.201 254 D C 2.705 179.010 176.300 0.007 0.000 0.972 254 D CA 0.948 54.956 54.000 0.014 0.000 0.835 254 D CB -0.160 40.657 40.800 0.028 0.000 0.966 254 D HN 0.235 nan 8.370 nan 0.000 0.476 255 S N 0.117 115.823 115.700 0.011 0.000 2.406 255 S HA -0.080 4.386 4.470 -0.006 0.000 0.228 255 S C 2.088 176.684 174.600 -0.007 0.000 1.020 255 S CA 0.939 59.144 58.200 0.008 0.000 0.965 255 S CB -0.155 63.055 63.200 0.018 0.000 0.798 255 S HN 0.272 nan 8.310 nan 0.000 0.488 256 T N 2.099 116.642 114.554 -0.017 0.000 2.708 256 T HA -0.070 4.276 4.350 -0.006 0.000 0.266 256 T C 1.924 176.588 174.700 -0.059 0.000 1.037 256 T CA 1.253 63.328 62.100 -0.042 0.000 1.146 256 T CB -0.414 68.428 68.868 -0.043 0.000 0.865 256 T HN 0.188 nan 8.240 nan 0.000 0.435 257 V N 1.629 121.514 119.914 -0.047 0.000 2.407 257 V HA -0.166 3.950 4.120 -0.006 0.000 0.248 257 V C 2.850 178.910 176.094 -0.056 0.000 1.055 257 V CA 1.628 63.895 62.300 -0.056 0.000 1.049 257 V CB -1.182 30.621 31.823 -0.035 0.000 0.662 257 V HN 0.531 nan 8.190 nan 0.000 0.455 258 A N 0.540 123.338 122.820 -0.035 0.000 1.877 258 A HA -0.100 4.216 4.320 -0.006 0.000 0.216 258 A C 2.444 180.003 177.584 -0.041 0.000 1.186 258 A CA 1.977 53.995 52.037 -0.032 0.000 0.620 258 A CB -1.275 17.716 19.000 -0.014 0.000 0.822 258 A HN 0.517 nan 8.150 nan 0.000 0.443 259 G N 0.164 108.944 108.800 -0.034 0.000 2.446 259 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.217 259 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.217 259 G C 1.525 176.368 174.900 -0.094 0.000 1.168 259 G CA 1.228 46.309 45.100 -0.033 0.000 0.771 259 G HN 0.498 nan 8.290 nan 0.000 0.551 260 I N 0.796 121.280 120.570 -0.144 0.000 2.179 260 I HA -0.157 4.009 4.170 -0.006 0.000 0.242 260 I C 2.960 178.962 176.117 -0.191 0.000 1.088 260 I CA 1.552 62.714 61.300 -0.231 0.000 1.357 260 I CB -0.587 37.258 38.000 -0.259 0.000 1.051 260 I HN 0.092 nan 8.210 nan 0.000 0.409 261 T N -0.451 114.024 114.554 -0.131 0.000 2.821 261 T HA -0.174 4.172 4.350 -0.006 0.000 0.267 261 T C 2.095 176.731 174.700 -0.108 0.000 1.046 261 T CA 1.628 63.661 62.100 -0.110 0.000 1.139 261 T CB -0.270 68.551 68.868 -0.079 0.000 0.871 261 T HN 0.355 nan 8.240 nan 0.000 0.454 262 S N 1.335 116.981 115.700 -0.090 0.000 2.370 262 S HA -0.138 4.329 4.470 -0.006 0.000 0.226 262 S C 2.362 176.917 174.600 -0.075 0.000 1.033 262 S CA 1.469 59.624 58.200 -0.075 0.000 1.011 262 S CB -0.542 62.627 63.200 -0.052 0.000 0.852 262 S HN 0.525 nan 8.310 nan 0.000 0.457 263 A N 1.708 124.472 122.820 -0.093 0.000 1.898 263 A HA 0.076 4.392 4.320 -0.006 0.000 0.216 263 A C 2.151 179.665 177.584 -0.117 0.000 1.181 263 A CA 1.332 53.313 52.037 -0.093 0.000 0.620 263 A CB -0.638 18.280 19.000 -0.137 0.000 0.819 263 A HN 0.572 nan 8.150 nan 0.000 0.442 264 I N -0.434 120.040 120.570 -0.159 0.000 2.163 264 I HA -0.220 3.947 4.170 -0.006 0.000 0.243 264 I C 2.482 178.448 176.117 -0.251 0.000 1.085 264 I CA 1.445 62.638 61.300 -0.179 0.000 1.347 264 I CB -1.254 36.661 38.000 -0.142 0.000 1.044 264 I HN 0.407 nan 8.210 nan 0.000 0.408 265 L N 1.211 122.326 121.223 -0.180 0.000 2.093 265 L HA -0.132 4.204 4.340 -0.006 0.000 0.208 265 L C 1.490 178.354 176.870 -0.011 0.000 1.085 265 L CA 1.933 56.674 54.840 -0.166 0.000 0.755 265 L CB -0.603 41.323 42.059 -0.222 0.000 0.904 265 L HN 0.189 nan 8.230 nan 0.000 0.435 266 N N -1.227 117.495 118.700 0.037 0.000 2.270 266 N HA 0.058 4.795 4.740 -0.006 0.000 0.198 266 N C -0.612 175.038 175.510 0.234 0.000 1.117 266 N CA 0.109 53.275 53.050 0.194 0.000 0.845 266 N CB -0.121 38.444 38.487 0.131 0.000 0.980 266 N HN 0.298 nan 8.380 nan 0.000 0.486 267 H N -0.466 118.642 119.070 0.064 0.000 2.748 267 H HA -0.157 4.395 4.556 -0.006 0.000 0.322 267 H C -0.607 174.758 175.328 0.063 0.000 1.208 267 H CA 0.533 56.622 56.048 0.068 0.000 1.151 267 H CB -1.711 28.093 29.762 0.071 0.000 1.505 267 H HN 0.510 nan 8.280 nan 0.000 0.429 268 E N 1.221 121.482 120.200 0.102 0.000 2.373 268 E HA 0.077 4.423 4.350 -0.006 0.000 0.263 268 E C 1.021 177.683 176.600 0.102 0.000 1.073 268 E CA -0.423 56.030 56.400 0.088 0.000 0.894 268 E CB 0.681 30.411 29.700 0.051 0.000 1.008 268 E HN 0.502 nan 8.360 nan 0.000 0.420 269 N N 1.565 120.328 118.700 0.104 0.000 2.235 269 N HA -0.096 4.640 4.740 -0.006 0.000 0.231 269 N C 0.094 175.682 175.510 0.130 0.000 1.330 269 N CA 0.122 53.242 53.050 0.118 0.000 0.898 269 N CB 0.382 38.918 38.487 0.081 0.000 1.151 269 N HN 0.282 nan 8.380 nan 0.000 0.472 270 D N -1.586 118.915 120.400 0.169 0.000 2.103 270 D HA -0.108 4.529 4.640 -0.006 0.000 0.199 270 D C 1.618 177.933 176.300 0.025 0.000 0.978 270 D CA 1.379 55.498 54.000 0.198 0.000 0.829 270 D CB -0.520 40.405 40.800 0.208 0.000 0.981 270 D HN 0.592 nan 8.370 nan 0.000 0.464 271 H N 0.251 119.225 119.070 -0.160 0.000 2.353 271 H HA -0.095 4.457 4.556 -0.006 0.000 0.300 271 H C 1.215 176.458 175.328 -0.142 0.000 1.090 271 H CA 1.072 57.006 56.048 -0.190 0.000 1.327 271 H CB 0.273 29.980 29.762 -0.091 0.000 1.383 271 H HN 0.097 nan 8.280 nan 0.000 0.508 272 D N 0.637 121.097 120.400 0.101 0.000 2.178 272 D HA -0.101 4.535 4.640 -0.006 0.000 0.202 272 D C 2.197 178.527 176.300 0.049 0.000 0.974 272 D CA 0.352 54.435 54.000 0.138 0.000 0.841 272 D CB -0.199 40.704 40.800 0.170 0.000 0.953 272 D HN 0.295 nan 8.370 nan 0.000 0.478 273 L N -0.169 121.012 121.223 -0.069 0.000 2.131 273 L HA -0.006 4.330 4.340 -0.006 0.000 0.206 273 L C 1.935 178.628 176.870 -0.296 0.000 1.087 273 L CA 0.756 55.466 54.840 -0.217 0.000 0.767 273 L CB 0.068 41.888 42.059 -0.398 0.000 0.917 273 L HN -0.015 nan 8.230 nan 0.000 0.441 274 L N -0.557 120.485 121.223 -0.302 0.000 2.131 274 L HA -0.123 4.213 4.340 -0.006 0.000 0.206 274 L C 2.522 179.228 176.870 -0.272 0.000 1.087 274 L CA 1.046 55.700 54.840 -0.310 0.000 0.767 274 L CB -0.354 41.511 42.059 -0.323 0.000 0.917 274 L HN 0.153 nan 8.230 nan 0.000 0.441 275 K N 0.320 120.532 120.400 -0.314 0.000 2.057 275 K HA -0.200 4.116 4.320 -0.006 0.000 0.206 275 K C 2.137 178.570 176.600 -0.277 0.000 1.050 275 K CA 1.216 57.215 56.287 -0.479 0.000 0.935 275 K CB -0.065 31.816 32.500 -1.031 0.000 0.715 275 K HN 0.131 nan 8.250 nan 0.000 0.439 276 K N 1.072 121.474 120.400 0.003 0.000 2.057 276 K HA -0.103 4.213 4.320 -0.006 0.000 0.206 276 K C 2.134 178.753 176.600 0.031 0.000 1.050 276 K CA 1.211 57.612 56.287 0.191 0.000 0.935 276 K CB -0.089 32.571 32.500 0.266 0.000 0.715 276 K HN 0.108 nan 8.250 nan 0.000 0.439 277 A N 1.651 124.426 122.820 -0.075 0.000 1.877 277 A HA -0.167 4.149 4.320 -0.006 0.000 0.216 277 A C 1.880 179.406 177.584 -0.096 0.000 1.186 277 A CA 1.708 53.680 52.037 -0.107 0.000 0.620 277 A CB -0.651 18.236 19.000 -0.189 0.000 0.822 277 A HN 0.434 nan 8.150 nan 0.000 0.443 278 N N -0.850 117.773 118.700 -0.128 0.000 2.300 278 N HA -0.086 4.650 4.740 -0.006 0.000 0.179 278 N C 1.643 177.084 175.510 -0.115 0.000 1.016 278 N CA 1.604 54.583 53.050 -0.118 0.000 0.876 278 N CB -0.223 38.180 38.487 -0.140 0.000 0.979 278 N HN 0.463 nan 8.380 nan 0.000 0.432 279 T N 2.101 116.564 114.554 -0.152 0.000 2.674 279 T HA -0.011 4.335 4.350 -0.006 0.000 0.265 279 T C 2.117 176.758 174.700 -0.099 0.000 1.039 279 T CA 0.738 62.724 62.100 -0.190 0.000 1.150 279 T CB -0.181 68.445 68.868 -0.404 0.000 0.864 279 T HN 0.141 nan 8.240 nan 0.000 0.427 280 L N 0.669 121.877 121.223 -0.025 0.000 2.275 280 L HA 0.127 4.463 4.340 -0.006 0.000 0.215 280 L C 1.860 178.734 176.870 0.006 0.000 1.119 280 L CA 0.048 54.909 54.840 0.035 0.000 0.790 280 L CB -1.009 41.096 42.059 0.077 0.000 0.919 280 L HN 0.238 nan 8.230 nan 0.000 0.443 284 N N 1.061 119.785 118.700 0.040 0.000 2.188 284 N HA -0.015 4.721 4.740 -0.006 0.000 0.184 284 N C 0.860 176.400 175.510 0.050 0.000 1.018 284 N CA 1.131 54.214 53.050 0.056 0.000 0.858 284 N CB 0.410 38.927 38.487 0.049 0.000 0.989 284 N HN 0.357 nan 8.380 nan 0.000 0.426 291 G N 1.638 110.504 108.800 0.110 0.000 2.385 291 G HA2 -0.130 3.826 3.960 -0.006 0.000 0.294 291 G HA3 -0.130 3.826 3.960 -0.006 0.000 0.294 291 G C -0.535 174.482 174.900 0.195 0.000 1.070 291 G CA 0.288 45.458 45.100 0.117 0.000 1.172 291 G HN 1.241 nan 8.290 nan 0.000 0.516 292 Y N -0.699 119.616 120.300 0.025 0.000 2.424 292 Y HA 0.474 5.020 4.550 -0.007 0.000 0.323 292 Y C -0.339 175.579 175.900 0.028 0.000 1.174 292 Y CA -0.400 57.715 58.100 0.025 0.000 1.060 292 Y CB 1.793 40.266 38.460 0.023 0.000 1.314 292 Y HN 0.970 nan 8.280 nan 0.000 0.439 293 V N 2.005 121.722 119.914 -0.329 0.000 2.876 293 V HA 0.613 4.729 4.120 -0.006 0.000 0.312 293 V C -1.059 174.895 176.094 -0.232 0.000 1.085 293 V CA -0.988 61.220 62.300 -0.153 0.000 0.945 293 V CB 2.008 33.791 31.823 -0.067 0.000 1.017 293 V HN 0.810 nan 8.190 nan 0.000 0.428 294 N N 2.651 121.329 118.700 -0.037 0.000 2.602 294 N HA 0.382 5.119 4.740 -0.006 0.000 0.238 294 N C 0.604 176.121 175.510 0.012 0.000 1.084 294 N CA -0.383 52.664 53.050 -0.005 0.000 0.952 294 N CB 0.434 38.960 38.487 0.064 0.000 1.244 294 N HN 0.841 nan 8.380 nan 0.000 0.512 295 L N 1.582 122.788 121.223 -0.028 0.000 2.633 295 L HA -0.070 4.266 4.340 -0.006 0.000 0.235 295 L C 2.171 179.060 176.870 0.032 0.000 1.163 295 L CA 0.238 55.079 54.840 0.003 0.000 0.859 295 L CB -0.386 41.617 42.059 -0.094 0.000 0.973 295 L HN 0.570 nan 8.230 nan 0.000 0.451 296 N N 1.146 119.863 118.700 0.028 0.000 2.120 296 N HA -0.190 4.547 4.740 -0.006 0.000 0.188 296 N C 1.125 176.672 175.510 0.063 0.000 1.024 296 N CA 1.313 54.384 53.050 0.035 0.000 0.852 296 N CB 0.059 38.564 38.487 0.029 0.000 1.003 296 N HN 0.336 nan 8.380 nan 0.000 0.424 297 N N 0.063 118.809 118.700 0.076 0.000 2.268 297 N HA -0.029 4.707 4.740 -0.006 0.000 0.204 297 N C 0.771 176.342 175.510 0.102 0.000 1.124 297 N CA -0.205 52.889 53.050 0.074 0.000 0.838 297 N CB -0.238 38.279 38.487 0.050 0.000 0.994 297 N HN 0.403 nan 8.380 nan 0.000 0.489 298 Y N 1.705 122.009 120.300 0.007 0.000 2.114 298 Y HA -0.193 4.353 4.550 -0.006 0.000 0.284 298 Y C 1.484 177.420 175.900 0.060 0.000 1.143 298 Y CA 1.689 59.803 58.100 0.023 0.000 1.135 298 Y CB 0.150 38.599 38.460 -0.019 0.000 0.980 298 Y HN -0.038 nan 8.280 nan 0.000 0.499 299 D N 0.211 120.781 120.400 0.283 0.000 2.144 299 D HA -0.187 4.449 4.640 -0.006 0.000 0.199 299 D C 1.649 178.025 176.300 0.127 0.000 0.984 299 D CA 1.666 55.779 54.000 0.188 0.000 0.834 299 D CB -0.397 40.471 40.800 0.114 0.000 0.955 299 D HN 0.549 nan 8.370 nan 0.000 0.465 300 D N 0.006 120.455 120.400 0.083 0.000 2.224 300 D HA -0.052 4.584 4.640 -0.006 0.000 0.205 300 D C 2.173 178.492 176.300 0.031 0.000 0.965 300 D CA 0.419 54.451 54.000 0.054 0.000 0.852 300 D CB 0.275 41.098 40.800 0.039 0.000 0.947 300 D HN 0.276 nan 8.370 nan 0.000 0.494 301 L N -0.378 120.848 121.223 0.005 0.000 2.202 301 L HA 0.010 4.347 4.340 -0.006 0.000 0.205 301 L C 2.337 179.170 176.870 -0.063 0.000 1.083 301 L CA 0.131 54.946 54.840 -0.041 0.000 0.790 301 L CB -0.312 41.703 42.059 -0.073 0.000 0.942 301 L HN -0.077 nan 8.230 nan 0.000 0.452 302 F N 2.137 121.944 119.950 -0.238 0.000 2.043 302 F HA -0.296 4.228 4.527 -0.006 0.000 0.297 302 F C 2.315 178.048 175.800 -0.111 0.000 1.121 302 F CA 1.999 59.851 58.000 -0.246 0.000 1.199 302 F CB -0.161 38.662 39.000 -0.295 0.000 0.968 302 F HN 0.145 nan 8.300 nan 0.000 0.478 303 N N 0.202 119.049 118.700 0.246 0.000 2.272 303 N HA -0.214 4.522 4.740 -0.006 0.000 0.185 303 N C 1.642 177.160 175.510 0.014 0.000 1.014 303 N CA 1.254 54.393 53.050 0.147 0.000 0.870 303 N CB -0.595 37.980 38.487 0.146 0.000 0.975 303 N HN 0.541 nan 8.380 nan 0.000 0.433 304 Q N -0.176 119.614 119.800 -0.018 0.000 2.432 304 Q HA 0.167 4.503 4.340 -0.006 0.000 0.205 304 Q C -0.132 175.820 176.000 -0.080 0.000 0.945 304 Q CA 0.073 55.853 55.803 -0.037 0.000 0.924 304 Q CB 0.288 29.009 28.738 -0.027 0.000 1.016 304 Q HN 0.331 nan 8.270 nan 0.000 0.503 305 I N 1.648 122.131 120.570 -0.146 0.000 2.371 305 I HA 0.064 4.230 4.170 -0.006 0.000 0.290 305 I C 0.053 176.060 176.117 -0.183 0.000 1.028 305 I CA -0.014 61.174 61.300 -0.186 0.000 1.345 305 I CB 1.027 38.860 38.000 -0.278 0.000 1.407 305 I HN 0.041 nan 8.210 nan 0.000 0.501 306 E N 6.129 126.250 120.200 -0.133 0.000 2.156 306 E HA 0.409 4.755 4.350 -0.006 0.000 0.279 306 E C -1.379 175.133 176.600 -0.147 0.000 0.965 306 E CA -0.608 55.724 56.400 -0.114 0.000 0.789 306 E CB 1.582 31.247 29.700 -0.058 0.000 1.098 306 E HN 0.312 nan 8.360 nan 0.000 0.397 307 V N 6.306 126.091 119.914 -0.214 0.000 2.398 307 V HA 0.416 4.533 4.120 -0.006 0.000 0.286 307 V C -0.141 175.841 176.094 -0.186 0.000 1.026 307 V CA -0.624 61.493 62.300 -0.306 0.000 0.868 307 V CB 1.241 32.647 31.823 -0.695 0.000 0.982 307 V HN 0.595 nan 8.190 nan 0.000 0.443 308 L N 3.365 124.581 121.223 -0.011 0.000 2.410 308 L HA 0.509 4.845 4.340 -0.006 0.000 0.270 308 L C 0.098 177.072 176.870 0.174 0.000 0.983 308 L CA -0.570 54.324 54.840 0.090 0.000 0.822 308 L CB 2.448 44.544 42.059 0.061 0.000 1.285 308 L HN 0.650 nan 8.230 nan 0.000 0.409 309 E N 2.572 122.864 120.200 0.153 0.000 2.059 309 E HA 0.248 4.594 4.350 -0.006 0.000 0.262 309 E C -0.979 175.618 176.600 -0.006 0.000 1.230 309 E CA -0.098 56.275 56.400 -0.045 0.000 0.951 309 E CB 0.436 30.103 29.700 -0.055 0.000 1.038 309 E HN 0.310 nan 8.360 nan 0.000 0.425 310 V N 0.000 119.923 119.914 0.015 0.000 2.409 310 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 310 V CA 0.000 62.347 62.300 0.078 0.000 1.235 310 V CB 0.000 31.893 31.823 0.117 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556