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 2g5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPSWTVDSDS AKYSSFLDSL REEFGRGTPK VcNIPVTKKA NNDKFVLVNL DATA SEQUENCE VLPFNRNTIT LAFRASDAYL VGFQDRDSKT NKLRANFFSD EYRALSGKYK DATA SEQUENCE SIFTDAEVLA PALPCASTYT DLQNKAGVSR EKLSLGVSSL QTAFTAVYGK DATA SEQUENCE VFTGKNVAKF ALISIQMVAE AARFKYIEDQ VINRGMYSSF EAGARITLLE DATA SEQUENCE NNWSKISEQY HKScKLGGGQ FTEEEMKLGL LLYN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.377 176.300 0.128 0.000 0.893 1 R CA 0.000 56.153 56.100 0.089 0.000 0.921 1 R CB 0.000 30.365 30.300 0.109 0.000 0.687 2 P HA 0.082 nan 4.420 nan 0.000 0.264 2 P C -1.301 176.236 177.300 0.396 0.000 1.193 2 P CA 0.131 63.379 63.100 0.247 0.000 0.763 2 P CB 1.094 32.878 31.700 0.140 0.000 0.810 3 S N 2.342 118.291 115.700 0.414 0.000 2.540 3 S HA 0.676 5.196 4.470 0.082 0.000 0.275 3 S C -2.317 172.368 174.600 0.142 0.000 1.123 3 S CA -0.621 57.730 58.200 0.251 0.000 0.907 3 S CB 0.561 63.857 63.200 0.161 0.000 1.081 3 S HN 0.412 nan 8.310 nan 0.000 0.476 4 W N 3.626 124.707 121.300 -0.365 0.000 2.830 4 W HA 0.497 5.206 4.660 0.082 0.000 0.335 4 W C -1.115 175.249 176.519 -0.258 0.000 1.043 4 W CA -0.466 56.595 57.345 -0.473 0.000 1.239 4 W CB 1.415 30.208 29.460 -1.112 0.000 1.378 4 W HN 0.516 nan 8.180 nan 0.000 0.456 5 T N 5.342 119.632 114.554 -0.440 0.000 2.727 5 T HA 0.174 4.574 4.350 0.082 0.000 0.295 5 T C -0.027 173.990 174.700 -1.138 0.000 0.915 5 T CA -0.269 61.486 62.100 -0.575 0.000 1.066 5 T CB 0.320 68.983 68.868 -0.341 0.000 0.891 5 T HN 0.213 nan 8.240 nan 0.000 0.516 6 V N 5.541 124.730 119.914 -1.209 0.000 2.450 6 V HA 0.108 4.278 4.120 0.082 0.000 0.264 6 V C 0.480 176.039 176.094 -0.892 0.000 0.996 6 V CA 0.412 61.838 62.300 -1.457 0.000 1.138 6 V CB -0.760 30.543 31.823 -0.867 0.000 1.051 6 V HN 0.816 nan 8.190 nan 0.000 0.470 7 D N 2.379 122.332 120.400 -0.744 0.000 2.626 7 D HA 0.294 4.983 4.640 0.082 0.000 0.278 7 D C 0.735 176.928 176.300 -0.179 0.000 1.211 7 D CA -0.099 53.670 54.000 -0.385 0.000 0.903 7 D CB 2.110 42.708 40.800 -0.336 0.000 1.408 7 D HN 0.303 nan 8.370 nan 0.000 0.454 8 S N -0.251 115.306 115.700 -0.238 0.000 2.754 8 S HA 0.052 4.572 4.470 0.082 0.000 0.223 8 S C 0.284 174.757 174.600 -0.212 0.000 0.951 8 S CA -0.344 57.634 58.200 -0.370 0.000 0.954 8 S CB -0.206 62.498 63.200 -0.827 0.000 0.780 8 S HN 0.342 nan 8.310 nan 0.000 0.509 9 D N 2.638 123.033 120.400 -0.008 0.000 2.411 9 D HA 0.218 4.907 4.640 0.082 0.000 0.225 9 D C 1.264 177.662 176.300 0.163 0.000 1.156 9 D CA -0.016 54.033 54.000 0.080 0.000 0.874 9 D CB 1.262 42.119 40.800 0.095 0.000 1.034 9 D HN 0.295 nan 8.370 nan 0.000 0.502 10 S N 2.869 118.642 115.700 0.122 0.000 2.423 10 S HA -0.143 4.376 4.470 0.082 0.000 0.231 10 S C 1.957 176.653 174.600 0.161 0.000 1.014 10 S CA 0.775 59.066 58.200 0.152 0.000 0.965 10 S CB -0.070 63.198 63.200 0.113 0.000 0.785 10 S HN 0.406 nan 8.310 nan 0.000 0.495 11 A N 2.528 125.422 122.820 0.123 0.000 1.898 11 A HA -0.020 4.349 4.320 0.082 0.000 0.216 11 A C 2.275 179.919 177.584 0.101 0.000 1.181 11 A CA 1.308 53.400 52.037 0.091 0.000 0.620 11 A CB -0.461 18.583 19.000 0.074 0.000 0.819 11 A HN 0.391 nan 8.150 nan 0.000 0.442 12 K N -1.258 119.234 120.400 0.154 0.000 2.148 12 K HA -0.118 4.252 4.320 0.082 0.000 0.204 12 K C 1.803 178.498 176.600 0.157 0.000 1.050 12 K CA 1.398 57.801 56.287 0.193 0.000 0.942 12 K CB -0.645 32.020 32.500 0.275 0.000 0.724 12 K HN 0.676 nan 8.250 nan 0.000 0.446 13 Y N 1.904 122.166 120.300 -0.063 0.000 2.163 13 Y HA -0.175 4.418 4.550 0.072 0.000 0.288 13 Y C 2.300 178.071 175.900 -0.216 0.000 1.136 13 Y CA 1.550 59.366 58.100 -0.474 0.000 1.147 13 Y CB -0.330 37.857 38.460 -0.455 0.000 0.987 13 Y HN -0.048 nan 8.280 nan 0.000 0.509 14 S N -0.879 114.721 115.700 -0.167 0.000 2.382 14 S HA -0.208 4.312 4.470 0.082 0.000 0.228 14 S C 2.254 176.743 174.600 -0.186 0.000 1.027 14 S CA 1.303 59.364 58.200 -0.232 0.000 0.991 14 S CB -0.655 62.498 63.200 -0.078 0.000 0.823 14 S HN 0.577 nan 8.310 nan 0.000 0.469 15 S N 0.718 116.374 115.700 -0.075 0.000 2.383 15 S HA -0.088 4.431 4.470 0.082 0.000 0.227 15 S C 1.635 176.209 174.600 -0.043 0.000 1.026 15 S CA 0.969 59.146 58.200 -0.039 0.000 0.981 15 S CB -0.472 62.743 63.200 0.025 0.000 0.818 15 S HN 0.527 nan 8.310 nan 0.000 0.472 16 F N 2.353 122.194 119.950 -0.182 0.000 2.095 16 F HA -0.016 4.557 4.527 0.077 0.000 0.298 16 F C 1.736 177.397 175.800 -0.231 0.000 1.104 16 F CA 1.533 59.430 58.000 -0.171 0.000 1.232 16 F CB -0.640 38.228 39.000 -0.220 0.000 0.987 16 F HN 0.196 nan 8.300 nan 0.000 0.475 17 L N 0.047 120.863 121.223 -0.678 0.000 2.083 17 L HA -0.214 4.176 4.340 0.082 0.000 0.209 17 L C 2.220 178.815 176.870 -0.458 0.000 1.083 17 L CA 1.512 55.912 54.840 -0.734 0.000 0.752 17 L CB -0.897 40.786 42.059 -0.627 0.000 0.899 17 L HN 0.111 nan 8.230 nan 0.000 0.433 18 D N -0.457 119.756 120.400 -0.311 0.000 2.144 18 D HA -0.129 4.560 4.640 0.082 0.000 0.199 18 D C 2.410 178.597 176.300 -0.188 0.000 0.984 18 D CA 1.186 55.064 54.000 -0.204 0.000 0.834 18 D CB 0.050 40.768 40.800 -0.137 0.000 0.955 18 D HN 0.133 nan 8.370 nan 0.000 0.465 19 S N 0.479 116.059 115.700 -0.200 0.000 2.368 19 S HA -0.131 4.388 4.470 0.082 0.000 0.225 19 S C 1.832 176.302 174.600 -0.216 0.000 1.030 19 S CA 0.404 58.511 58.200 -0.155 0.000 0.999 19 S CB -0.209 62.940 63.200 -0.086 0.000 0.844 19 S HN 0.174 nan 8.310 nan 0.000 0.459 20 L N 2.039 123.043 121.223 -0.365 0.000 2.017 20 L HA -0.011 4.379 4.340 0.082 0.000 0.208 20 L C 2.163 178.902 176.870 -0.218 0.000 1.073 20 L CA 1.695 56.299 54.840 -0.393 0.000 0.745 20 L CB -0.562 41.144 42.059 -0.590 0.000 0.894 20 L HN 0.098 nan 8.230 nan 0.000 0.432 21 R N -0.460 119.956 120.500 -0.140 0.000 2.091 21 R HA -0.147 4.243 4.340 0.082 0.000 0.238 21 R C 2.157 178.464 176.300 0.011 0.000 1.136 21 R CA 1.571 57.670 56.100 -0.001 0.000 0.959 21 R CB -0.401 29.844 30.300 -0.090 0.000 0.856 21 R HN 0.427 nan 8.270 nan 0.000 0.437 22 E N 0.508 120.671 120.200 -0.062 0.000 2.110 22 E HA -0.183 4.217 4.350 0.082 0.000 0.193 22 E C 1.887 178.459 176.600 -0.047 0.000 0.988 22 E CA 0.943 57.315 56.400 -0.047 0.000 0.804 22 E CB -0.001 29.663 29.700 -0.060 0.000 0.745 22 E HN 0.324 nan 8.360 nan 0.000 0.458 23 E N 0.115 120.245 120.200 -0.117 0.000 2.077 23 E HA -0.115 4.284 4.350 0.082 0.000 0.193 23 E C 2.043 178.563 176.600 -0.134 0.000 0.989 23 E CA 0.609 56.910 56.400 -0.165 0.000 0.800 23 E CB -0.436 29.095 29.700 -0.282 0.000 0.746 23 E HN 0.344 nan 8.360 nan 0.000 0.452 24 F N 0.290 120.215 119.950 -0.042 0.000 2.234 24 F HA -0.054 4.530 4.527 0.095 0.000 0.299 24 F C 2.246 178.046 175.800 -0.000 0.000 1.087 24 F CA 1.035 59.026 58.000 -0.015 0.000 1.340 24 F CB 0.031 39.016 39.000 -0.026 0.000 1.031 24 F HN 0.092 nan 8.300 nan 0.000 0.500 25 G N 0.130 109.026 108.800 0.161 0.000 3.233 25 G HA2 0.046 4.055 3.960 0.082 0.000 0.234 25 G HA3 0.046 4.055 3.960 0.082 0.000 0.234 25 G C 0.305 175.233 174.900 0.047 0.000 1.137 25 G CA -0.540 44.616 45.100 0.093 0.000 0.763 25 G HN 0.194 nan 8.290 nan 0.000 0.549 26 R N -0.569 119.949 120.500 0.030 0.000 2.623 26 R HA 0.482 4.871 4.340 0.082 0.000 0.271 26 R C 1.011 177.321 176.300 0.016 0.000 1.043 26 R CA 0.588 56.695 56.100 0.011 0.000 1.083 26 R CB 0.505 30.802 30.300 -0.004 0.000 0.974 26 R HN 0.294 nan 8.270 nan 0.000 0.436 27 G N 1.100 109.906 108.800 0.010 0.000 2.339 27 G HA2 -0.257 3.752 3.960 0.082 0.000 0.209 27 G HA3 -0.257 3.752 3.960 0.082 0.000 0.209 27 G C 0.039 174.945 174.900 0.010 0.000 1.015 27 G CA 0.083 45.188 45.100 0.009 0.000 0.635 27 G HN 1.110 nan 8.290 nan 0.000 0.499 28 T N -0.801 113.762 114.554 0.015 0.000 2.896 28 T HA 0.702 5.101 4.350 0.082 0.000 0.297 28 T C -3.030 171.677 174.700 0.012 0.000 1.108 28 T CA -1.013 61.096 62.100 0.015 0.000 1.004 28 T CB 2.566 71.448 68.868 0.023 0.000 1.159 28 T HN 0.146 nan 8.240 nan 0.000 0.499 29 P HA 0.230 nan 4.420 nan 0.000 0.269 29 P C -0.343 176.955 177.300 -0.003 0.000 1.211 29 P CA -0.336 62.766 63.100 0.002 0.000 0.781 29 P CB 0.389 32.092 31.700 0.004 0.000 0.877 30 K N 0.182 120.572 120.400 -0.017 0.000 2.098 30 K HA 0.511 4.880 4.320 0.082 0.000 0.244 30 K C -0.801 175.768 176.600 -0.051 0.000 1.014 30 K CA -0.824 55.440 56.287 -0.038 0.000 0.917 30 K CB 0.818 33.290 32.500 -0.045 0.000 1.072 30 K HN 0.094 nan 8.250 nan 0.000 0.477 31 V N 1.230 121.088 119.914 -0.094 0.000 2.444 31 V HA 0.066 4.235 4.120 0.082 0.000 0.294 31 V C -0.068 175.963 176.094 -0.105 0.000 1.022 31 V CA -0.829 61.404 62.300 -0.111 0.000 0.850 31 V CB 1.029 32.716 31.823 -0.227 0.000 0.992 31 V HN 1.057 nan 8.190 nan 0.000 0.426 32 c N 4.255 122.827 118.600 -0.046 0.000 4.356 32 c HA -0.151 4.468 4.570 0.082 0.000 0.296 32 c C 1.416 175.476 174.090 -0.049 0.000 1.424 32 c CA 0.847 57.167 56.329 -0.014 0.000 2.000 32 c CB -2.812 39.730 42.510 0.053 0.000 1.262 32 c HN 1.381 nan 8.230 nan 0.000 0.789 33 N N -0.922 117.745 118.700 -0.055 0.000 2.754 33 N HA -0.198 4.591 4.740 0.082 0.000 0.248 33 N C -0.588 174.869 175.510 -0.089 0.000 1.093 33 N CA 1.527 54.542 53.050 -0.058 0.000 0.699 33 N CB -0.948 37.515 38.487 -0.039 0.000 1.016 33 N HN 0.838 nan 8.380 nan 0.000 0.552 34 I N 0.345 120.841 120.570 -0.123 0.000 2.498 34 I HA 0.435 4.654 4.170 0.082 0.000 0.290 34 I C -2.086 173.958 176.117 -0.122 0.000 1.032 34 I CA -2.072 59.134 61.300 -0.157 0.000 1.073 34 I CB 2.249 40.085 38.000 -0.273 0.000 1.251 34 I HN -0.092 nan 8.210 nan 0.000 0.426 35 P HA 0.136 nan 4.420 nan 0.000 0.272 35 P C -0.899 176.382 177.300 -0.032 0.000 1.223 35 P CA -0.086 62.989 63.100 -0.041 0.000 0.784 35 P CB 1.362 33.054 31.700 -0.014 0.000 0.923 36 V N 1.777 121.695 119.914 0.007 0.000 2.656 36 V HA 0.342 4.512 4.120 0.082 0.000 0.307 36 V C 0.915 177.064 176.094 0.092 0.000 1.051 36 V CA -0.620 61.700 62.300 0.033 0.000 0.893 36 V CB 1.637 33.488 31.823 0.047 0.000 0.999 36 V HN 0.727 nan 8.190 nan 0.000 0.426 37 T N 1.526 116.149 114.554 0.115 0.000 2.828 37 T HA 0.441 4.841 4.350 0.082 0.000 0.290 37 T C -0.340 174.481 174.700 0.202 0.000 1.019 37 T CA -0.758 61.447 62.100 0.174 0.000 1.031 37 T CB 0.756 69.738 68.868 0.190 0.000 1.001 37 T HN 0.491 nan 8.240 nan 0.000 0.531 38 K N 1.631 122.126 120.400 0.159 0.000 2.274 38 K HA 0.313 4.682 4.320 0.082 0.000 0.262 38 K C 0.819 177.383 176.600 -0.059 0.000 0.961 38 K CA -0.812 55.512 56.287 0.061 0.000 0.833 38 K CB 2.004 34.517 32.500 0.022 0.000 1.102 38 K HN 0.795 nan 8.250 nan 0.000 0.436 39 K N 1.992 122.184 120.400 -0.347 0.000 2.103 39 K HA -0.144 4.225 4.320 0.082 0.000 0.207 39 K C 1.303 177.682 176.600 -0.370 0.000 1.048 39 K CA 1.688 57.500 56.287 -0.792 0.000 0.930 39 K CB 0.055 31.904 32.500 -1.085 0.000 0.716 39 K HN 0.651 nan 8.250 nan 0.000 0.444 40 A N 0.671 123.356 122.820 -0.225 0.000 2.235 40 A HA 0.001 4.371 4.320 0.082 0.000 0.208 40 A C 0.681 178.200 177.584 -0.107 0.000 1.172 40 A CA 0.514 52.464 52.037 -0.146 0.000 0.786 40 A CB -0.140 18.796 19.000 -0.107 0.000 0.804 40 A HN 0.276 nan 8.150 nan 0.000 0.479 41 N N 1.452 120.095 118.700 -0.095 0.000 2.389 41 N HA -0.036 4.754 4.740 0.082 0.000 0.237 41 N C 0.890 176.322 175.510 -0.131 0.000 1.148 41 N CA 0.233 53.234 53.050 -0.082 0.000 0.854 41 N CB -0.123 38.350 38.487 -0.023 0.000 1.115 41 N HN 0.715 nan 8.380 nan 0.000 0.492 42 N N 0.129 118.751 118.700 -0.131 0.000 2.512 42 N HA -0.117 4.673 4.740 0.082 0.000 0.183 42 N C 0.170 175.548 175.510 -0.219 0.000 1.073 42 N CA 0.759 53.723 53.050 -0.143 0.000 0.911 42 N CB 0.110 38.542 38.487 -0.092 0.000 0.964 42 N HN 0.223 nan 8.380 nan 0.000 0.447 43 D N -0.961 119.318 120.400 -0.202 0.000 2.462 43 D HA 0.197 4.887 4.640 0.082 0.000 0.221 43 D C -0.324 175.856 176.300 -0.200 0.000 1.173 43 D CA -0.245 53.670 54.000 -0.142 0.000 0.831 43 D CB 0.239 41.027 40.800 -0.020 0.000 1.001 43 D HN -0.126 nan 8.370 nan 0.000 0.499 44 K N -0.144 119.990 120.400 -0.442 0.000 2.267 44 K HA 0.650 5.020 4.320 0.082 0.000 0.246 44 K C -1.155 175.048 176.600 -0.662 0.000 0.954 44 K CA -0.478 55.636 56.287 -0.287 0.000 0.824 44 K CB 1.544 33.978 32.500 -0.110 0.000 1.167 44 K HN -0.124 nan 8.250 nan 0.000 0.431 45 F N -0.355 119.625 119.950 0.051 0.000 2.599 45 F HA 0.536 5.110 4.527 0.078 0.000 0.311 45 F C -0.602 175.218 175.800 0.033 0.000 1.076 45 F CA -1.138 56.906 58.000 0.074 0.000 0.937 45 F CB 1.624 40.636 39.000 0.020 0.000 1.282 45 F HN -0.040 nan 8.300 nan 0.000 0.460 46 V N 3.625 123.675 119.914 0.225 0.000 2.384 46 V HA 0.427 4.597 4.120 0.082 0.000 0.287 46 V C -0.232 175.968 176.094 0.178 0.000 1.020 46 V CA -0.725 61.596 62.300 0.035 0.000 0.850 46 V CB 1.514 33.104 31.823 -0.390 0.000 0.987 46 V HN 0.520 nan 8.190 nan 0.000 0.436 47 L N 5.155 126.457 121.223 0.132 0.000 2.334 47 L HA 0.682 5.071 4.340 0.082 0.000 0.277 47 L C -0.561 176.457 176.870 0.246 0.000 1.075 47 L CA -0.646 54.310 54.840 0.193 0.000 0.804 47 L CB 1.766 43.916 42.059 0.151 0.000 1.174 47 L HN 0.334 nan 8.230 nan 0.000 0.438 48 V N 2.082 122.207 119.914 0.350 0.000 2.577 48 V HA 0.339 4.508 4.120 0.082 0.000 0.303 48 V C -0.585 175.733 176.094 0.373 0.000 1.042 48 V CA -0.797 61.756 62.300 0.422 0.000 0.872 48 V CB 2.068 34.262 31.823 0.618 0.000 0.998 48 V HN 0.651 nan 8.190 nan 0.000 0.423 49 N N 4.216 123.108 118.700 0.320 0.000 2.426 49 N HA 0.625 5.414 4.740 0.082 0.000 0.275 49 N C -0.975 174.660 175.510 0.208 0.000 1.019 49 N CA -0.242 52.956 53.050 0.248 0.000 0.941 49 N CB 1.614 40.214 38.487 0.187 0.000 1.123 49 N HN 0.552 nan 8.380 nan 0.000 0.486 50 L N 2.138 123.504 121.223 0.239 0.000 2.313 50 L HA 0.590 4.979 4.340 0.082 0.000 0.283 50 L C -0.682 176.298 176.870 0.183 0.000 1.013 50 L CA -0.954 54.010 54.840 0.206 0.000 0.816 50 L CB 1.548 43.835 42.059 0.380 0.000 1.236 50 L HN 0.069 nan 8.230 nan 0.000 0.419 51 V N 4.426 124.293 119.914 -0.078 0.000 2.604 51 V HA 0.423 4.593 4.120 0.082 0.000 0.305 51 V C 0.037 175.862 176.094 -0.448 0.000 1.043 51 V CA -0.615 61.570 62.300 -0.192 0.000 0.888 51 V CB 2.370 34.101 31.823 -0.153 0.000 0.995 51 V HN 0.531 nan 8.190 nan 0.000 0.429 52 L N 6.745 127.611 121.223 -0.595 0.000 2.305 52 L HA 0.335 4.725 4.340 0.082 0.000 0.281 52 L C -1.035 175.538 176.870 -0.496 0.000 1.085 52 L CA -1.437 53.025 54.840 -0.631 0.000 0.813 52 L CB 1.807 43.475 42.059 -0.651 0.000 1.157 52 L HN 0.475 nan 8.230 nan 0.000 0.436 53 P HA -0.157 nan 4.420 nan 0.000 0.221 53 P C 1.375 178.380 177.300 -0.490 0.000 1.150 53 P CA 1.404 64.150 63.100 -0.590 0.000 0.800 53 P CB 0.172 31.444 31.700 -0.714 0.000 0.787 54 F N 2.220 122.043 119.950 -0.212 0.000 2.084 54 F HA -0.150 4.425 4.527 0.081 0.000 0.296 54 F C 1.902 177.613 175.800 -0.148 0.000 1.111 54 F CA 1.708 59.610 58.000 -0.164 0.000 1.224 54 F CB -1.407 37.495 39.000 -0.163 0.000 0.991 54 F HN 0.085 nan 8.300 nan 0.000 0.471 55 N N -1.849 116.865 118.700 0.024 0.000 2.159 55 N HA 0.106 4.895 4.740 0.082 0.000 0.217 55 N C 0.137 175.586 175.510 -0.101 0.000 1.223 55 N CA -0.185 52.841 53.050 -0.040 0.000 0.896 55 N CB 0.315 38.775 38.487 -0.045 0.000 1.064 55 N HN -0.126 nan 8.380 nan 0.000 0.518 56 R N -1.139 119.269 120.500 -0.153 0.000 3.989 56 R HA -0.150 4.239 4.340 0.082 0.000 0.377 56 R C -0.877 175.320 176.300 -0.171 0.000 1.158 56 R CA 0.412 56.419 56.100 -0.156 0.000 1.035 56 R CB -3.121 27.122 30.300 -0.094 0.000 1.557 56 R HN 0.410 nan 8.270 nan 0.000 0.551 57 N N 1.375 119.914 118.700 -0.269 0.000 2.454 57 N HA 0.098 4.888 4.740 0.082 0.000 0.254 57 N C -0.047 175.363 175.510 -0.167 0.000 1.228 57 N CA 0.726 53.532 53.050 -0.408 0.000 0.900 57 N CB 0.554 38.541 38.487 -0.833 0.000 1.089 57 N HN 0.051 nan 8.380 nan 0.000 0.449 58 T N 1.853 116.416 114.554 0.014 0.000 2.861 58 T HA 0.575 4.974 4.350 0.082 0.000 0.287 58 T C 0.122 175.021 174.700 0.331 0.000 1.003 58 T CA -0.470 61.772 62.100 0.236 0.000 0.977 58 T CB 1.069 70.026 68.868 0.147 0.000 0.996 58 T HN 0.219 nan 8.240 nan 0.000 0.448 59 I N 2.358 123.109 120.570 0.302 0.000 2.436 59 I HA 0.352 4.571 4.170 0.082 0.000 0.289 59 I C -0.124 176.126 176.117 0.223 0.000 1.010 59 I CA -0.702 60.678 61.300 0.133 0.000 1.098 59 I CB 2.171 40.001 38.000 -0.283 0.000 1.266 59 I HN 0.517 nan 8.210 nan 0.000 0.434 60 T N 7.093 121.782 114.554 0.225 0.000 2.756 60 T HA 0.518 4.917 4.350 0.082 0.000 0.290 60 T C -0.048 174.874 174.700 0.369 0.000 0.985 60 T CA -0.445 61.829 62.100 0.290 0.000 0.955 60 T CB 0.612 69.656 68.868 0.293 0.000 0.930 60 T HN 0.254 nan 8.240 nan 0.000 0.451 61 L N 2.463 123.888 121.223 0.336 0.000 2.375 61 L HA 0.731 5.120 4.340 0.082 0.000 0.271 61 L C 0.438 177.409 176.870 0.169 0.000 1.107 61 L CA -0.958 54.015 54.840 0.222 0.000 0.806 61 L CB 0.876 43.004 42.059 0.114 0.000 1.146 61 L HN 0.630 nan 8.230 nan 0.000 0.447 62 A N 3.095 125.908 122.820 -0.013 0.000 2.319 62 A HA 0.755 5.124 4.320 0.082 0.000 0.310 62 A C -1.149 176.411 177.584 -0.040 0.000 1.152 62 A CA -0.321 51.688 52.037 -0.047 0.000 0.783 62 A CB 0.391 19.172 19.000 -0.365 0.000 1.184 62 A HN 0.485 nan 8.150 nan 0.000 0.474 63 F N 1.161 121.314 119.950 0.337 0.000 2.458 63 F HA 0.531 5.097 4.527 0.065 0.000 0.336 63 F C 0.820 176.913 175.800 0.490 0.000 1.114 63 F CA -0.554 57.703 58.000 0.427 0.000 0.987 63 F CB 1.765 41.050 39.000 0.476 0.000 1.130 63 F HN 0.691 nan 8.300 nan 0.000 0.458 64 R N 2.032 122.903 120.500 0.619 0.000 2.484 64 R HA 0.313 4.702 4.340 0.082 0.000 0.293 64 R C 0.870 177.340 176.300 0.284 0.000 1.023 64 R CA 0.314 56.529 56.100 0.193 0.000 1.037 64 R CB 0.831 31.255 30.300 0.207 0.000 0.951 64 R HN 0.918 nan 8.270 nan 0.000 0.418 65 A N 3.130 126.016 122.820 0.109 0.000 2.015 65 A HA -0.147 4.222 4.320 0.082 0.000 0.219 65 A C 1.988 179.734 177.584 0.271 0.000 1.163 65 A CA 1.571 53.795 52.037 0.312 0.000 0.646 65 A CB -0.414 18.661 19.000 0.125 0.000 0.806 65 A HN 0.911 nan 8.150 nan 0.000 0.448 66 S N 0.341 116.122 115.700 0.136 0.000 2.428 66 S HA -0.098 4.421 4.470 0.082 0.000 0.230 66 S C 0.947 175.699 174.600 0.253 0.000 1.014 66 S CA 1.222 59.521 58.200 0.165 0.000 0.957 66 S CB -0.175 63.068 63.200 0.072 0.000 0.784 66 S HN 0.691 nan 8.310 nan 0.000 0.499 67 D N -0.644 119.888 120.400 0.220 0.000 2.538 67 D HA 0.437 5.126 4.640 0.082 0.000 0.241 67 D C 0.558 176.974 176.300 0.194 0.000 1.297 67 D CA 0.175 54.338 54.000 0.271 0.000 0.804 67 D CB -0.267 40.697 40.800 0.274 0.000 1.122 67 D HN 0.591 nan 8.370 nan 0.000 0.519 68 A N -0.050 122.781 122.820 0.018 0.000 2.822 68 A HA -0.251 4.119 4.320 0.082 0.000 0.287 68 A C -0.435 177.334 177.584 0.308 0.000 1.479 68 A CA 0.512 52.463 52.037 -0.144 0.000 0.779 68 A CB -2.884 15.595 19.000 -0.867 0.000 1.022 68 A HN 0.596 nan 8.150 nan 0.000 0.532 69 Y N -1.052 119.442 120.300 0.324 0.000 2.326 69 Y HA 0.530 5.126 4.550 0.077 0.000 0.337 69 Y C 0.332 176.473 175.900 0.402 0.000 1.023 69 Y CA -0.874 57.413 58.100 0.313 0.000 1.143 69 Y CB 0.792 39.377 38.460 0.209 0.000 1.183 69 Y HN 0.554 nan 8.280 nan 0.000 0.485 70 L N 7.828 129.039 121.223 -0.020 0.000 2.418 70 L HA 0.167 4.557 4.340 0.082 0.000 0.274 70 L C 0.459 177.436 176.870 0.178 0.000 1.135 70 L CA 0.284 55.051 54.840 -0.123 0.000 0.870 70 L CB 0.784 42.720 42.059 -0.206 0.000 1.154 70 L HN 0.710 nan 8.230 nan 0.000 0.462 71 V N 2.275 122.364 119.914 0.291 0.000 3.661 71 V HA 0.809 4.978 4.120 0.082 0.000 0.271 71 V C 0.690 176.940 176.094 0.260 0.000 1.315 71 V CA 0.626 63.216 62.300 0.484 0.000 1.072 71 V CB -0.499 31.619 31.823 0.491 0.000 0.830 71 V HN 1.006 nan 8.190 nan 0.000 0.443 72 G N 0.585 109.345 108.800 -0.067 0.000 2.327 72 G HA2 0.477 4.486 3.960 0.082 0.000 0.291 72 G HA3 0.477 4.486 3.960 0.082 0.000 0.291 72 G C -1.446 173.427 174.900 -0.045 0.000 1.290 72 G CA -0.177 44.691 45.100 -0.387 0.000 0.857 72 G HN 1.136 nan 8.290 nan 0.000 0.520 73 F N -1.861 117.922 119.950 -0.279 0.000 2.686 73 F HA 0.867 5.443 4.527 0.081 0.000 0.311 73 F C -0.949 174.472 175.800 -0.631 0.000 1.128 73 F CA -1.134 56.740 58.000 -0.210 0.000 0.946 73 F CB 2.034 40.954 39.000 -0.135 0.000 1.336 73 F HN 0.692 nan 8.300 nan 0.000 0.457 74 Q N 2.050 121.588 119.800 -0.437 0.000 2.340 74 Q HA 0.503 4.892 4.340 0.082 0.000 0.268 74 Q C -1.919 174.018 176.000 -0.104 0.000 1.031 74 Q CA -0.611 54.830 55.803 -0.604 0.000 0.804 74 Q CB 2.158 30.390 28.738 -0.844 0.000 1.286 74 Q HN 0.903 nan 8.270 nan 0.000 0.448 75 D N 2.830 123.163 120.400 -0.111 0.000 2.989 75 D HA 0.442 5.131 4.640 0.082 0.000 0.284 75 D C -0.800 175.407 176.300 -0.154 0.000 1.212 75 D CA -0.663 53.315 54.000 -0.038 0.000 1.055 75 D CB 1.104 41.886 40.800 -0.030 0.000 1.351 75 D HN 0.526 nan 8.370 nan 0.000 0.611 76 R N -0.223 120.078 120.500 -0.333 0.000 2.562 76 R HA 0.309 4.698 4.340 0.082 0.000 0.298 76 R C -0.818 175.300 176.300 -0.304 0.000 0.961 76 R CA -0.805 55.141 56.100 -0.257 0.000 0.881 76 R CB 1.598 31.809 30.300 -0.148 0.000 1.159 76 R HN 0.425 nan 8.270 nan 0.000 0.450 77 D N 1.112 121.385 120.400 -0.212 0.000 2.390 77 D HA -0.031 4.659 4.640 0.082 0.000 0.249 77 D C 0.970 177.165 176.300 -0.175 0.000 1.144 77 D CA 0.288 54.163 54.000 -0.209 0.000 0.880 77 D CB 1.307 42.008 40.800 -0.165 0.000 1.182 77 D HN 0.592 nan 8.370 nan 0.000 0.451 78 S N 3.683 119.272 115.700 -0.186 0.000 2.423 78 S HA -0.174 4.346 4.470 0.082 0.000 0.231 78 S C 1.669 176.212 174.600 -0.096 0.000 1.014 78 S CA 0.824 58.944 58.200 -0.133 0.000 0.965 78 S CB 0.035 63.154 63.200 -0.134 0.000 0.785 78 S HN 0.589 nan 8.310 nan 0.000 0.495 79 K N 1.337 121.676 120.400 -0.101 0.000 2.137 79 K HA -0.030 4.340 4.320 0.082 0.000 0.202 79 K C 1.973 178.535 176.600 -0.062 0.000 1.052 79 K CA 1.566 57.806 56.287 -0.077 0.000 0.961 79 K CB -0.177 32.275 32.500 -0.081 0.000 0.741 79 K HN 0.617 nan 8.250 nan 0.000 0.452 80 T N -3.075 111.438 114.554 -0.069 0.000 2.985 80 T HA 0.078 4.477 4.350 0.082 0.000 0.254 80 T C 0.491 175.164 174.700 -0.045 0.000 1.021 80 T CA 0.363 62.431 62.100 -0.052 0.000 0.957 80 T CB -0.044 68.792 68.868 -0.054 0.000 1.047 80 T HN 0.370 nan 8.240 nan 0.000 0.511 81 N N 0.768 119.435 118.700 -0.056 0.000 2.782 81 N HA -0.165 4.624 4.740 0.082 0.000 0.251 81 N C -0.739 174.749 175.510 -0.036 0.000 1.101 81 N CA 0.786 53.811 53.050 -0.042 0.000 0.764 81 N CB -1.458 37.019 38.487 -0.017 0.000 1.122 81 N HN 0.649 nan 8.380 nan 0.000 0.561 82 K N 0.282 120.650 120.400 -0.053 0.000 2.098 82 K HA 0.380 4.749 4.320 0.082 0.000 0.261 82 K C 0.195 176.758 176.600 -0.063 0.000 0.987 82 K CA -0.796 55.465 56.287 -0.043 0.000 0.916 82 K CB 0.950 33.425 32.500 -0.042 0.000 1.039 82 K HN 0.104 nan 8.250 nan 0.000 0.455 83 L N 3.905 125.103 121.223 -0.041 0.000 2.410 83 L HA 0.135 4.524 4.340 0.082 0.000 0.273 83 L C 0.513 177.318 176.870 -0.109 0.000 1.144 83 L CA 0.052 54.855 54.840 -0.062 0.000 0.863 83 L CB -0.032 42.015 42.059 -0.019 0.000 1.140 83 L HN 0.547 nan 8.230 nan 0.000 0.463 84 R N 3.352 123.742 120.500 -0.184 0.000 2.562 84 R HA 0.805 5.195 4.340 0.082 0.000 0.298 84 R C -0.955 175.097 176.300 -0.413 0.000 0.961 84 R CA -0.810 55.143 56.100 -0.245 0.000 0.881 84 R CB 1.638 31.804 30.300 -0.224 0.000 1.159 84 R HN 0.519 nan 8.270 nan 0.000 0.450 85 A N 3.642 126.191 122.820 -0.452 0.000 2.276 85 A HA 0.328 4.697 4.320 0.082 0.000 0.300 85 A C -0.785 176.375 177.584 -0.708 0.000 1.235 85 A CA -0.900 50.691 52.037 -0.744 0.000 0.867 85 A CB 0.298 19.080 19.000 -0.364 0.000 1.137 85 A HN 0.848 nan 8.150 nan 0.000 0.527 86 N N 2.456 120.564 118.700 -0.986 0.000 2.443 86 N HA 0.480 5.269 4.740 0.082 0.000 0.269 86 N C -1.567 173.423 175.510 -0.866 0.000 0.985 86 N CA 0.069 52.620 53.050 -0.831 0.000 0.921 86 N CB 1.442 39.250 38.487 -1.131 0.000 1.195 86 N HN 0.515 nan 8.380 nan 0.000 0.492 87 F N 0.940 120.792 119.950 -0.164 0.000 2.458 87 F HA 0.466 5.041 4.527 0.079 0.000 0.330 87 F C 0.846 176.617 175.800 -0.049 0.000 1.082 87 F CA -0.961 56.994 58.000 -0.076 0.000 0.995 87 F CB 1.105 40.184 39.000 0.132 0.000 1.170 87 F HN 0.294 nan 8.300 nan 0.000 0.478 88 F N 0.912 121.030 119.950 0.279 0.000 2.545 88 F HA -0.025 4.555 4.527 0.088 0.000 0.348 88 F C 1.883 177.804 175.800 0.201 0.000 1.163 88 F CA 0.257 58.365 58.000 0.180 0.000 1.331 88 F CB 0.738 39.837 39.000 0.165 0.000 1.138 88 F HN 0.641 nan 8.300 nan 0.000 0.602 89 S N -0.018 115.892 115.700 0.350 0.000 2.400 89 S HA -0.246 4.274 4.470 0.082 0.000 0.232 89 S C 1.254 175.989 174.600 0.225 0.000 1.025 89 S CA 1.465 59.795 58.200 0.217 0.000 0.993 89 S CB -0.462 62.819 63.200 0.136 0.000 0.808 89 S HN 0.794 nan 8.310 nan 0.000 0.478 90 D N 0.263 120.805 120.400 0.238 0.000 2.339 90 D HA 0.071 4.761 4.640 0.082 0.000 0.217 90 D C 1.279 177.701 176.300 0.204 0.000 1.050 90 D CA 0.190 54.303 54.000 0.189 0.000 0.856 90 D CB -0.165 40.724 40.800 0.148 0.000 0.922 90 D HN 0.420 nan 8.370 nan 0.000 0.518 91 E N -0.770 119.591 120.200 0.269 0.000 2.514 91 E HA -0.010 4.389 4.350 0.082 0.000 0.215 91 E C 1.127 177.772 176.600 0.076 0.000 0.946 91 E CA -0.232 56.289 56.400 0.202 0.000 1.038 91 E CB -0.053 29.837 29.700 0.316 0.000 1.069 91 E HN 0.272 nan 8.360 nan 0.000 0.503 92 Y N 2.743 123.077 120.300 0.056 0.000 2.097 92 Y HA -0.242 4.356 4.550 0.080 0.000 0.282 92 Y C 2.160 178.017 175.900 -0.073 0.000 1.152 92 Y CA 1.893 59.991 58.100 -0.004 0.000 1.136 92 Y CB 0.197 38.713 38.460 0.094 0.000 0.975 92 Y HN -0.126 nan 8.280 nan 0.000 0.498 93 R N 0.205 120.745 120.500 0.066 0.000 2.105 93 R HA -0.122 4.267 4.340 0.082 0.000 0.239 93 R C 2.366 178.588 176.300 -0.130 0.000 1.135 93 R CA 1.257 57.340 56.100 -0.029 0.000 0.967 93 R CB -1.445 28.893 30.300 0.064 0.000 0.861 93 R HN 0.502 nan 8.270 nan 0.000 0.442 94 A N 0.264 123.015 122.820 -0.115 0.000 1.970 94 A HA 0.058 4.428 4.320 0.082 0.000 0.216 94 A C 2.096 179.551 177.584 -0.215 0.000 1.170 94 A CA 0.708 52.675 52.037 -0.116 0.000 0.645 94 A CB -0.041 18.933 19.000 -0.043 0.000 0.816 94 A HN 0.202 nan 8.150 nan 0.000 0.447 95 L N -0.367 120.603 121.223 -0.421 0.000 2.609 95 L HA 0.021 4.410 4.340 0.082 0.000 0.230 95 L C 2.598 179.010 176.870 -0.764 0.000 1.087 95 L CA 0.838 55.282 54.840 -0.660 0.000 0.874 95 L CB -0.230 41.192 42.059 -1.062 0.000 1.114 95 L HN 0.459 nan 8.230 nan 0.000 0.488 96 S N 0.945 116.181 115.700 -0.773 0.000 2.374 96 S HA -0.189 4.330 4.470 0.082 0.000 0.227 96 S C 2.074 176.599 174.600 -0.126 0.000 1.037 96 S CA 1.476 59.366 58.200 -0.517 0.000 1.024 96 S CB -1.200 61.371 63.200 -1.048 0.000 0.861 96 S HN 0.423 nan 8.310 nan 0.000 0.456 97 G N 2.626 111.333 108.800 -0.154 0.000 2.432 97 G HA2 -0.149 3.860 3.960 0.082 0.000 0.219 97 G HA3 -0.149 3.860 3.960 0.082 0.000 0.219 97 G C 1.246 176.160 174.900 0.022 0.000 1.135 97 G CA 0.820 45.906 45.100 -0.023 0.000 0.767 97 G HN 0.812 nan 8.290 nan 0.000 0.550 98 K N 0.312 120.689 120.400 -0.038 0.000 2.681 98 K HA 0.261 4.630 4.320 0.082 0.000 0.211 98 K C 1.458 178.036 176.600 -0.038 0.000 1.075 98 K CA -0.520 55.730 56.287 -0.062 0.000 1.141 98 K CB -0.191 32.268 32.500 -0.068 0.000 0.896 98 K HN 0.424 nan 8.250 nan 0.000 0.470 99 Y N 0.451 120.788 120.300 0.062 0.000 2.193 99 Y HA -0.149 4.450 4.550 0.081 0.000 0.285 99 Y C 1.872 177.893 175.900 0.201 0.000 1.166 99 Y CA 1.178 59.444 58.100 0.277 0.000 1.181 99 Y CB -0.277 38.394 38.460 0.351 0.000 0.976 99 Y HN 0.003 nan 8.280 nan 0.000 0.520 100 K N 0.763 120.669 120.400 -0.824 0.000 2.217 100 K HA -0.003 4.366 4.320 0.082 0.000 0.202 100 K C 1.941 178.420 176.600 -0.203 0.000 1.051 100 K CA 1.334 57.280 56.287 -0.569 0.000 0.952 100 K CB -0.363 31.721 32.500 -0.694 0.000 0.736 100 K HN 0.366 nan 8.250 nan 0.000 0.453 101 S N -0.170 115.435 115.700 -0.159 0.000 2.470 101 S HA 0.139 4.659 4.470 0.082 0.000 0.225 101 S C 1.587 176.156 174.600 -0.051 0.000 1.006 101 S CA 0.584 58.740 58.200 -0.073 0.000 0.934 101 S CB -0.045 63.126 63.200 -0.047 0.000 0.778 101 S HN 0.231 nan 8.310 nan 0.000 0.517 102 I N -0.741 119.766 120.570 -0.105 0.000 2.499 102 I HA 0.114 4.334 4.170 0.082 0.000 0.243 102 I C -0.279 175.662 176.117 -0.294 0.000 1.085 102 I CA 0.659 61.799 61.300 -0.267 0.000 1.422 102 I CB 0.062 37.752 38.000 -0.517 0.000 1.165 102 I HN 0.122 nan 8.210 nan 0.000 0.440 103 F N 2.044 121.997 119.950 0.005 0.000 2.384 103 F HA 0.173 4.748 4.527 0.080 0.000 0.359 103 F C 1.639 177.444 175.800 0.008 0.000 1.143 103 F CA -0.332 57.675 58.000 0.011 0.000 1.216 103 F CB 0.066 39.068 39.000 0.003 0.000 1.512 103 F HN -0.081 nan 8.300 nan 0.000 0.573 104 T N -0.323 114.314 114.554 0.138 0.000 2.680 104 T HA -0.247 4.153 4.350 0.082 0.000 0.268 104 T C 1.186 175.940 174.700 0.089 0.000 1.033 104 T CA 1.963 64.112 62.100 0.082 0.000 1.152 104 T CB -0.056 68.855 68.868 0.071 0.000 0.859 104 T HN 0.454 nan 8.240 nan 0.000 0.452 105 D N 0.950 121.426 120.400 0.127 0.000 2.349 105 D HA 0.339 5.029 4.640 0.082 0.000 0.214 105 D C 0.725 177.087 176.300 0.103 0.000 1.063 105 D CA -0.005 54.055 54.000 0.100 0.000 0.847 105 D CB -0.066 40.790 40.800 0.093 0.000 0.933 105 D HN 0.413 nan 8.370 nan 0.000 0.513 106 A N 1.075 123.984 122.820 0.148 0.000 2.540 106 A HA -0.013 4.357 4.320 0.082 0.000 0.239 106 A C 1.063 178.762 177.584 0.191 0.000 1.061 106 A CA 0.312 52.446 52.037 0.160 0.000 0.758 106 A CB 0.425 19.611 19.000 0.309 0.000 0.991 106 A HN 0.047 nan 8.150 nan 0.000 0.502 107 E N 0.353 120.622 120.200 0.115 0.000 2.389 107 E HA 0.197 4.597 4.350 0.082 0.000 0.199 107 E C 0.049 176.701 176.600 0.087 0.000 0.978 107 E CA 0.808 57.267 56.400 0.099 0.000 0.912 107 E CB 0.600 30.322 29.700 0.036 0.000 0.907 107 E HN 0.736 nan 8.360 nan 0.000 0.494 108 V N -1.000 118.914 119.914 -0.000 0.000 3.087 108 V HA 0.444 4.613 4.120 0.082 0.000 0.306 108 V C -1.305 174.563 176.094 -0.376 0.000 1.187 108 V CA -1.427 60.782 62.300 -0.151 0.000 0.999 108 V CB 1.941 33.691 31.823 -0.122 0.000 1.049 108 V HN -0.014 nan 8.190 nan 0.000 0.431 109 L N 3.633 124.509 121.223 -0.577 0.000 2.265 109 L HA 0.920 5.309 4.340 0.082 0.000 0.288 109 L C 0.492 177.221 176.870 -0.235 0.000 1.058 109 L CA 0.388 54.892 54.840 -0.561 0.000 0.809 109 L CB 0.549 42.216 42.059 -0.654 0.000 1.179 109 L HN 1.244 nan 8.230 nan 0.000 0.429 110 A N 6.152 128.867 122.820 -0.175 0.000 2.252 110 A HA 0.823 5.193 4.320 0.082 0.000 0.305 110 A C -2.417 175.153 177.584 -0.023 0.000 1.097 110 A CA -1.427 50.541 52.037 -0.115 0.000 0.849 110 A CB -0.351 18.562 19.000 -0.145 0.000 1.142 110 A HN 0.694 nan 8.150 nan 0.000 0.499 111 P HA 0.325 nan 4.420 nan 0.000 0.271 111 P C -0.243 176.950 177.300 -0.178 0.000 1.233 111 P CA 0.144 63.172 63.100 -0.121 0.000 0.789 111 P CB 0.382 32.015 31.700 -0.113 0.000 0.951 112 A N 1.793 124.326 122.820 -0.479 0.000 2.483 112 A HA 0.137 4.506 4.320 0.082 0.000 0.238 112 A C 0.252 177.769 177.584 -0.111 0.000 1.070 112 A CA -0.092 51.717 52.037 -0.380 0.000 0.770 112 A CB -0.742 17.901 19.000 -0.596 0.000 1.008 112 A HN 0.505 nan 8.150 nan 0.000 0.497 113 L N 3.020 124.227 121.223 -0.028 0.000 2.467 113 L HA 0.180 4.570 4.340 0.082 0.000 0.270 113 L C -0.979 175.939 176.870 0.080 0.000 1.205 113 L CA -1.231 53.618 54.840 0.014 0.000 0.828 113 L CB 0.527 42.566 42.059 -0.033 0.000 1.101 113 L HN 0.610 nan 8.230 nan 0.000 0.479 114 P HA 0.016 nan 4.420 nan 0.000 0.263 114 P C -0.510 176.858 177.300 0.114 0.000 1.386 114 P CA 0.085 63.244 63.100 0.099 0.000 0.797 114 P CB -0.302 31.463 31.700 0.108 0.000 1.381 115 C N -3.317 116.082 119.300 0.164 0.000 3.306 115 C HA 0.836 5.346 4.460 0.082 0.000 0.335 115 C C -0.324 174.780 174.990 0.191 0.000 1.382 115 C CA -0.976 58.132 59.018 0.150 0.000 1.254 115 C CB 1.416 29.236 27.740 0.134 0.000 1.555 115 C HN 0.257 nan 8.230 nan 0.000 0.463 116 A N 0.914 123.761 122.820 0.046 0.000 2.248 116 A HA 0.770 5.140 4.320 0.082 0.000 0.316 116 A C 1.167 178.484 177.584 -0.445 0.000 1.101 116 A CA 0.305 52.327 52.037 -0.024 0.000 0.875 116 A CB 0.586 19.593 19.000 0.011 0.000 1.207 116 A HN 2.249 nan 8.150 nan 0.000 0.504 117 S N -0.712 114.721 115.700 -0.445 0.000 2.527 117 S HA 0.015 4.534 4.470 0.082 0.000 0.222 117 S C 0.897 175.257 174.600 -0.399 0.000 0.985 117 S CA 0.767 58.497 58.200 -0.783 0.000 0.921 117 S CB -1.063 62.068 63.200 -0.114 0.000 0.772 117 S HN 1.198 nan 8.310 nan 0.000 0.529 118 T N -0.679 113.799 114.554 -0.127 0.000 2.898 118 T HA 0.278 4.678 4.350 0.082 0.000 0.301 118 T C 0.590 175.253 174.700 -0.061 0.000 1.049 118 T CA -0.441 61.657 62.100 -0.004 0.000 1.095 118 T CB 0.160 69.071 68.868 0.072 0.000 0.976 118 T HN 0.138 nan 8.240 nan 0.000 0.539 119 Y N 1.632 121.942 120.300 0.016 0.000 2.224 119 Y HA -0.112 4.439 4.550 0.001 0.000 0.289 119 Y C 3.161 179.056 175.900 -0.007 0.000 1.146 119 Y CA 1.858 59.954 58.100 -0.007 0.000 1.182 119 Y CB -1.251 37.224 38.460 0.026 0.000 0.983 119 Y HN 0.971 nan 8.280 nan 0.000 0.524 120 T N -2.515 112.145 114.554 0.176 0.000 2.674 120 T HA -0.231 4.169 4.350 0.082 0.000 0.265 120 T C 1.715 176.452 174.700 0.063 0.000 1.039 120 T CA 1.756 63.917 62.100 0.102 0.000 1.150 120 T CB -0.620 68.297 68.868 0.083 0.000 0.864 120 T HN 0.240 nan 8.240 nan 0.000 0.427 121 D N 0.842 121.264 120.400 0.037 0.000 2.149 121 D HA 0.057 4.746 4.640 0.082 0.000 0.201 121 D C 2.118 178.420 176.300 0.002 0.000 0.972 121 D CA 0.523 54.532 54.000 0.015 0.000 0.835 121 D CB -0.386 40.413 40.800 -0.002 0.000 0.966 121 D HN 0.385 nan 8.370 nan 0.000 0.476 122 L N 0.033 121.241 121.223 -0.025 0.000 2.042 122 L HA -0.207 4.183 4.340 0.082 0.000 0.210 122 L C 2.524 179.412 176.870 0.031 0.000 1.076 122 L CA 1.268 56.093 54.840 -0.025 0.000 0.749 122 L CB -0.427 41.591 42.059 -0.067 0.000 0.893 122 L HN 0.146 nan 8.230 nan 0.000 0.432 123 Q N -0.569 119.265 119.800 0.057 0.000 2.119 123 Q HA -0.148 4.241 4.340 0.082 0.000 0.201 123 Q C 2.007 178.030 176.000 0.038 0.000 0.972 123 Q CA 1.110 56.944 55.803 0.052 0.000 0.847 123 Q CB -0.095 28.676 28.738 0.054 0.000 0.903 123 Q HN 0.494 nan 8.270 nan 0.000 0.433 124 N N 0.702 119.424 118.700 0.037 0.000 2.142 124 N HA -0.124 4.665 4.740 0.082 0.000 0.186 124 N C 1.489 177.019 175.510 0.033 0.000 1.023 124 N CA 1.147 54.216 53.050 0.032 0.000 0.852 124 N CB -0.002 38.504 38.487 0.032 0.000 0.998 124 N HN 0.034 nan 8.380 nan 0.000 0.424 125 K N 0.995 121.416 120.400 0.036 0.000 2.062 125 K HA 0.157 4.526 4.320 0.082 0.000 0.205 125 K C 1.828 178.455 176.600 0.045 0.000 1.051 125 K CA 0.870 57.182 56.287 0.043 0.000 0.941 125 K CB -0.498 32.033 32.500 0.050 0.000 0.719 125 K HN 0.139 nan 8.250 nan 0.000 0.440 126 A N -0.457 122.389 122.820 0.044 0.000 2.014 126 A HA 0.163 4.533 4.320 0.082 0.000 0.218 126 A C 1.496 179.101 177.584 0.036 0.000 1.163 126 A CA 1.268 53.332 52.037 0.045 0.000 0.652 126 A CB -0.634 18.393 19.000 0.045 0.000 0.808 126 A HN 0.374 nan 8.150 nan 0.000 0.449 127 G N -2.008 106.811 108.800 0.032 0.000 2.147 127 G HA2 -0.037 3.973 3.960 0.082 0.000 0.244 127 G HA3 -0.037 3.973 3.960 0.082 0.000 0.244 127 G C 0.068 174.981 174.900 0.021 0.000 1.005 127 G CA 0.541 45.657 45.100 0.026 0.000 0.713 127 G HN 1.593 nan 8.290 nan 0.000 0.515 128 V N -0.057 119.870 119.914 0.021 0.000 3.048 128 V HA 0.808 4.978 4.120 0.082 0.000 0.303 128 V C 0.440 176.541 176.094 0.011 0.000 1.214 128 V CA 0.294 62.602 62.300 0.014 0.000 0.984 128 V CB 2.173 34.003 31.823 0.011 0.000 1.054 128 V HN 1.352 nan 8.190 nan 0.000 0.430 129 S N 5.256 120.957 115.700 0.000 0.000 2.632 129 S HA 0.453 4.973 4.470 0.082 0.000 0.267 129 S C 0.940 175.525 174.600 -0.025 0.000 1.276 129 S CA -0.279 57.915 58.200 -0.011 0.000 0.998 129 S CB 1.225 64.415 63.200 -0.017 0.000 0.953 129 S HN 0.798 nan 8.310 nan 0.000 0.547 130 R N 0.698 121.167 120.500 -0.051 0.000 2.105 130 R HA -0.108 4.281 4.340 0.082 0.000 0.239 130 R C 2.051 178.306 176.300 -0.075 0.000 1.135 130 R CA 1.899 57.952 56.100 -0.079 0.000 0.967 130 R CB -0.435 29.749 30.300 -0.193 0.000 0.861 130 R HN 0.739 nan 8.270 nan 0.000 0.442 131 E N 0.636 120.797 120.200 -0.064 0.000 2.110 131 E HA -0.188 4.211 4.350 0.082 0.000 0.193 131 E C 1.410 177.987 176.600 -0.037 0.000 0.988 131 E CA 1.512 57.885 56.400 -0.045 0.000 0.804 131 E CB 0.087 29.769 29.700 -0.030 0.000 0.745 131 E HN 0.397 nan 8.360 nan 0.000 0.458 132 K N 0.155 120.535 120.400 -0.034 0.000 2.387 132 K HA 0.157 4.526 4.320 0.082 0.000 0.203 132 K C 0.110 176.685 176.600 -0.042 0.000 1.030 132 K CA -0.399 55.870 56.287 -0.029 0.000 1.099 132 K CB 0.186 32.679 32.500 -0.012 0.000 0.863 132 K HN -0.008 nan 8.250 nan 0.000 0.529 133 L N 2.743 123.934 121.223 -0.054 0.000 2.499 133 L HA 0.058 4.448 4.340 0.082 0.000 0.273 133 L C -0.067 176.743 176.870 -0.101 0.000 1.195 133 L CA 0.408 55.215 54.840 -0.055 0.000 0.882 133 L CB 1.145 43.178 42.059 -0.044 0.000 1.133 133 L HN 0.222 nan 8.230 nan 0.000 0.483 134 S N 5.883 121.539 115.700 -0.074 0.000 2.488 134 S HA 0.397 4.916 4.470 0.082 0.000 0.278 134 S C -0.247 174.273 174.600 -0.133 0.000 1.259 134 S CA -0.527 57.616 58.200 -0.095 0.000 1.061 134 S CB -0.465 62.716 63.200 -0.032 0.000 0.910 134 S HN 0.568 nan 8.310 nan 0.000 0.491 135 L N 4.534 125.592 121.223 -0.276 0.000 2.322 135 L HA 0.940 5.329 4.340 0.082 0.000 0.269 135 L C 0.693 177.492 176.870 -0.119 0.000 1.012 135 L CA -0.692 53.977 54.840 -0.286 0.000 0.815 135 L CB 1.801 43.489 42.059 -0.618 0.000 1.295 135 L HN 0.904 nan 8.230 nan 0.000 0.438 136 G N -0.018 108.795 108.800 0.022 0.000 2.339 136 G HA2 0.068 4.077 3.960 0.082 0.000 0.381 136 G HA3 0.068 4.077 3.960 0.082 0.000 0.381 136 G C -0.003 174.950 174.900 0.088 0.000 1.400 136 G CA -0.460 44.709 45.100 0.115 0.000 1.002 136 G HN 0.315 nan 8.290 nan 0.000 0.633 137 V N 0.567 120.521 119.914 0.066 0.000 2.252 137 V HA -0.196 3.973 4.120 0.082 0.000 0.249 137 V C 3.020 179.116 176.094 0.003 0.000 1.056 137 V CA 3.203 65.509 62.300 0.009 0.000 1.022 137 V CB -0.860 30.922 31.823 -0.067 0.000 0.641 137 V HN 0.823 nan 8.190 nan 0.000 0.445 138 S N -0.096 115.619 115.700 0.025 0.000 2.368 138 S HA -0.186 4.333 4.470 0.082 0.000 0.225 138 S C 2.196 176.826 174.600 0.051 0.000 1.030 138 S CA 1.641 59.866 58.200 0.043 0.000 0.999 138 S CB -0.325 62.904 63.200 0.048 0.000 0.844 138 S HN 0.622 nan 8.310 nan 0.000 0.459 139 S N 1.697 117.428 115.700 0.052 0.000 2.356 139 S HA -0.055 4.465 4.470 0.082 0.000 0.223 139 S C 1.812 176.465 174.600 0.088 0.000 1.032 139 S CA 1.003 59.236 58.200 0.056 0.000 1.005 139 S CB -0.461 62.760 63.200 0.034 0.000 0.867 139 S HN 0.337 nan 8.310 nan 0.000 0.449 140 L N 1.892 123.175 121.223 0.100 0.000 2.093 140 L HA -0.065 4.325 4.340 0.082 0.000 0.208 140 L C 2.199 179.185 176.870 0.193 0.000 1.085 140 L CA 1.684 56.622 54.840 0.162 0.000 0.755 140 L CB -0.849 41.303 42.059 0.156 0.000 0.904 140 L HN 0.270 nan 8.230 nan 0.000 0.435 141 Q N -1.329 118.528 119.800 0.095 0.000 2.084 141 Q HA -0.181 4.208 4.340 0.082 0.000 0.202 141 Q C 1.977 178.042 176.000 0.107 0.000 0.978 141 Q CA 2.166 58.012 55.803 0.072 0.000 0.844 141 Q CB -0.334 28.460 28.738 0.094 0.000 0.898 141 Q HN 0.518 nan 8.270 nan 0.000 0.426 142 T N 0.838 115.445 114.554 0.089 0.000 2.777 142 T HA -0.134 4.265 4.350 0.082 0.000 0.266 142 T C 1.918 176.684 174.700 0.110 0.000 1.040 142 T CA 1.224 63.365 62.100 0.068 0.000 1.141 142 T CB -0.271 68.625 68.868 0.046 0.000 0.868 142 T HN 0.398 nan 8.240 nan 0.000 0.444 143 A N 0.728 123.645 122.820 0.162 0.000 1.933 143 A HA -0.000 4.369 4.320 0.082 0.000 0.218 143 A C 2.030 179.709 177.584 0.159 0.000 1.175 143 A CA 1.198 53.351 52.037 0.193 0.000 0.628 143 A CB -0.995 18.174 19.000 0.282 0.000 0.814 143 A HN 0.541 nan 8.150 nan 0.000 0.444 144 F N 1.107 121.071 119.950 0.024 0.000 2.095 144 F HA -0.200 4.374 4.527 0.080 0.000 0.298 144 F C 2.513 178.208 175.800 -0.176 0.000 1.104 144 F CA 2.135 60.008 58.000 -0.212 0.000 1.232 144 F CB -0.259 38.710 39.000 -0.051 0.000 0.987 144 F HN 0.219 nan 8.300 nan 0.000 0.475 145 T N 0.274 115.009 114.554 0.302 0.000 2.803 145 T HA -0.164 4.235 4.350 0.082 0.000 0.269 145 T C 1.898 176.660 174.700 0.103 0.000 1.052 145 T CA 1.133 63.348 62.100 0.191 0.000 1.136 145 T CB -0.550 68.360 68.868 0.070 0.000 0.864 145 T HN 0.383 nan 8.240 nan 0.000 0.467 146 A N 0.170 123.023 122.820 0.055 0.000 2.206 146 A HA 0.239 4.608 4.320 0.082 0.000 0.211 146 A C 2.191 179.788 177.584 0.021 0.000 1.158 146 A CA 0.514 52.572 52.037 0.036 0.000 0.761 146 A CB -0.171 18.853 19.000 0.039 0.000 0.801 146 A HN 0.384 nan 8.150 nan 0.000 0.473 147 V N -2.407 117.468 119.914 -0.064 0.000 2.854 147 V HA 0.069 4.238 4.120 0.082 0.000 0.236 147 V C 0.988 177.096 176.094 0.024 0.000 1.157 147 V CA -0.006 62.239 62.300 -0.092 0.000 1.187 147 V CB -0.805 30.677 31.823 -0.567 0.000 0.949 147 V HN 0.531 nan 8.190 nan 0.000 0.488 148 Y N 2.691 122.845 120.300 -0.244 0.000 2.865 148 Y HA 0.288 4.886 4.550 0.080 0.000 0.338 148 Y C 1.271 177.168 175.900 -0.006 0.000 1.269 148 Y CA 0.941 58.963 58.100 -0.131 0.000 1.585 148 Y CB -0.070 38.342 38.460 -0.081 0.000 1.224 148 Y HN 0.437 nan 8.280 nan 0.000 0.554 149 G N 3.981 112.421 108.800 -0.600 0.000 2.187 149 G HA2 -0.319 3.690 3.960 0.082 0.000 0.261 149 G HA3 -0.319 3.690 3.960 0.082 0.000 0.261 149 G C 0.233 174.972 174.900 -0.269 0.000 1.000 149 G CA 0.689 45.494 45.100 -0.493 0.000 0.718 149 G HN 0.631 nan 8.290 nan 0.000 0.519 150 K N -1.305 118.965 120.400 -0.217 0.000 2.312 150 K HA 0.693 5.062 4.320 0.082 0.000 0.236 150 K C 0.208 176.576 176.600 -0.385 0.000 1.079 150 K CA -1.051 55.116 56.287 -0.199 0.000 0.900 150 K CB 1.643 34.110 32.500 -0.055 0.000 1.297 150 K HN -0.016 nan 8.250 nan 0.000 0.498 151 V N 2.291 122.056 119.914 -0.248 0.000 2.555 151 V HA 0.124 4.294 4.120 0.082 0.000 0.286 151 V C -0.357 175.678 176.094 -0.098 0.000 1.044 151 V CA 0.023 62.165 62.300 -0.264 0.000 1.026 151 V CB -0.286 31.460 31.823 -0.129 0.000 0.981 151 V HN 0.439 nan 8.190 nan 0.000 0.480 152 F N 3.541 123.472 119.950 -0.032 0.000 2.427 152 F HA 0.454 5.035 4.527 0.089 0.000 0.352 152 F C 0.914 176.719 175.800 0.009 0.000 1.100 152 F CA -0.618 57.380 58.000 -0.002 0.000 1.191 152 F CB 1.409 40.415 39.000 0.011 0.000 1.128 152 F HN 0.544 nan 8.300 nan 0.000 0.533 153 T N -0.815 113.876 114.554 0.229 0.000 2.908 153 T HA 0.434 4.833 4.350 0.082 0.000 0.290 153 T C 1.006 175.781 174.700 0.125 0.000 1.034 153 T CA -0.451 61.730 62.100 0.135 0.000 1.010 153 T CB 1.701 70.625 68.868 0.092 0.000 1.068 153 T HN 0.634 nan 8.240 nan 0.000 0.481 154 G N 0.912 109.771 108.800 0.099 0.000 2.469 154 G HA2 -0.242 3.768 3.960 0.082 0.000 0.219 154 G HA3 -0.242 3.768 3.960 0.082 0.000 0.219 154 G C 1.296 176.249 174.900 0.089 0.000 1.150 154 G CA 1.128 46.284 45.100 0.094 0.000 0.763 154 G HN 0.862 nan 8.290 nan 0.000 0.561 155 K N 0.258 120.704 120.400 0.076 0.000 2.002 155 K HA -0.121 4.248 4.320 0.082 0.000 0.209 155 K C 2.401 179.048 176.600 0.079 0.000 1.048 155 K CA 1.362 57.691 56.287 0.069 0.000 0.930 155 K CB -0.198 32.336 32.500 0.056 0.000 0.714 155 K HN 0.164 nan 8.250 nan 0.000 0.438 156 N N 0.610 119.359 118.700 0.082 0.000 2.084 156 N HA -0.149 4.640 4.740 0.082 0.000 0.190 156 N C 1.896 177.460 175.510 0.090 0.000 1.030 156 N CA 1.305 54.404 53.050 0.082 0.000 0.849 156 N CB -0.460 38.076 38.487 0.080 0.000 1.012 156 N HN 0.027 nan 8.380 nan 0.000 0.423 157 V N 1.646 121.612 119.914 0.087 0.000 2.295 157 V HA -0.177 3.992 4.120 0.082 0.000 0.246 157 V C 2.445 178.648 176.094 0.182 0.000 1.049 157 V CA 1.780 64.138 62.300 0.098 0.000 1.024 157 V CB -0.985 30.888 31.823 0.083 0.000 0.648 157 V HN 0.298 nan 8.190 nan 0.000 0.447 158 A N -0.407 122.502 122.820 0.148 0.000 1.902 158 A HA -0.233 4.136 4.320 0.082 0.000 0.217 158 A C 2.311 179.949 177.584 0.091 0.000 1.181 158 A CA 1.920 54.026 52.037 0.115 0.000 0.623 158 A CB -0.414 18.632 19.000 0.076 0.000 0.818 158 A HN 0.531 nan 8.150 nan 0.000 0.443 159 K N -1.572 118.887 120.400 0.098 0.000 2.025 159 K HA -0.112 4.257 4.320 0.082 0.000 0.207 159 K C 1.838 178.499 176.600 0.101 0.000 1.049 159 K CA 1.511 57.850 56.287 0.086 0.000 0.933 159 K CB -0.387 32.166 32.500 0.087 0.000 0.714 159 K HN 0.517 nan 8.250 nan 0.000 0.438 160 F N 1.980 121.918 119.950 -0.020 0.000 2.126 160 F HA -0.198 4.389 4.527 0.100 0.000 0.299 160 F C 2.149 177.930 175.800 -0.032 0.000 1.096 160 F CA 1.358 59.323 58.000 -0.058 0.000 1.255 160 F CB -0.466 38.422 39.000 -0.187 0.000 0.997 160 F HN -0.031 nan 8.300 nan 0.000 0.479 161 A N 0.751 123.474 122.820 -0.162 0.000 1.877 161 A HA -0.116 4.253 4.320 0.082 0.000 0.216 161 A C 2.352 179.857 177.584 -0.131 0.000 1.186 161 A CA 1.783 53.715 52.037 -0.174 0.000 0.620 161 A CB -1.213 17.881 19.000 0.157 0.000 0.822 161 A HN 0.498 nan 8.150 nan 0.000 0.443 162 L N -0.576 120.618 121.223 -0.048 0.000 2.046 162 L HA -0.170 4.219 4.340 0.082 0.000 0.208 162 L C 2.470 179.341 176.870 0.002 0.000 1.077 162 L CA 1.210 56.055 54.840 0.009 0.000 0.747 162 L CB -0.460 41.629 42.059 0.048 0.000 0.896 162 L HN 0.389 nan 8.230 nan 0.000 0.432 163 I N -1.076 119.473 120.570 -0.036 0.000 2.252 163 I HA -0.256 3.963 4.170 0.082 0.000 0.245 163 I C 2.576 178.688 176.117 -0.009 0.000 1.102 163 I CA 1.038 62.327 61.300 -0.018 0.000 1.385 163 I CB -0.237 37.765 38.000 0.003 0.000 1.064 163 I HN 0.153 nan 8.210 nan 0.000 0.414 164 S N 0.869 116.496 115.700 -0.122 0.000 2.368 164 S HA -0.099 4.420 4.470 0.082 0.000 0.225 164 S C 2.018 176.683 174.600 0.108 0.000 1.030 164 S CA 1.204 59.370 58.200 -0.055 0.000 0.999 164 S CB -0.274 62.727 63.200 -0.331 0.000 0.844 164 S HN 0.320 nan 8.310 nan 0.000 0.459 165 I N 1.578 122.191 120.570 0.072 0.000 2.179 165 I HA -0.220 4.000 4.170 0.082 0.000 0.242 165 I C 2.767 178.967 176.117 0.138 0.000 1.088 165 I CA 1.089 62.470 61.300 0.135 0.000 1.357 165 I CB -0.345 37.684 38.000 0.050 0.000 1.051 165 I HN 0.281 nan 8.210 nan 0.000 0.409 166 Q N 0.179 120.051 119.800 0.119 0.000 2.020 166 Q HA -0.175 4.215 4.340 0.082 0.000 0.202 166 Q C 2.264 178.347 176.000 0.138 0.000 0.982 166 Q CA 1.687 57.555 55.803 0.108 0.000 0.838 166 Q CB -0.276 28.493 28.738 0.052 0.000 0.899 166 Q HN 0.561 nan 8.270 nan 0.000 0.423 167 M N -0.402 119.299 119.600 0.168 0.000 2.419 167 M HA -0.079 4.450 4.480 0.082 0.000 0.264 167 M C 1.909 178.397 176.300 0.315 0.000 1.082 167 M CA 0.702 56.157 55.300 0.258 0.000 1.119 167 M CB 0.273 33.037 32.600 0.273 0.000 1.398 167 M HN -0.032 nan 8.290 nan 0.000 0.453 168 V N -0.969 119.097 119.914 0.254 0.000 2.735 168 V HA 0.166 4.335 4.120 0.082 0.000 0.234 168 V C 2.314 178.395 176.094 -0.022 0.000 1.121 168 V CA 1.224 63.653 62.300 0.216 0.000 1.160 168 V CB -0.797 31.258 31.823 0.386 0.000 0.908 168 V HN 0.341 nan 8.190 nan 0.000 0.495 169 A N 0.038 122.835 122.820 -0.037 0.000 1.855 169 A HA -0.134 4.235 4.320 0.082 0.000 0.215 169 A C 2.085 179.553 177.584 -0.193 0.000 1.191 169 A CA 1.540 53.455 52.037 -0.204 0.000 0.613 169 A CB -0.463 18.482 19.000 -0.091 0.000 0.829 169 A HN 0.503 nan 8.150 nan 0.000 0.442 170 E N 0.123 120.294 120.200 -0.047 0.000 2.110 170 E HA -0.120 4.279 4.350 0.082 0.000 0.193 170 E C 2.269 178.902 176.600 0.055 0.000 0.988 170 E CA 1.197 57.606 56.400 0.015 0.000 0.804 170 E CB -0.568 29.184 29.700 0.087 0.000 0.745 170 E HN 0.569 nan 8.360 nan 0.000 0.458 171 A N 1.516 124.361 122.820 0.042 0.000 1.969 171 A HA -0.019 4.350 4.320 0.082 0.000 0.218 171 A C 2.415 179.945 177.584 -0.090 0.000 1.169 171 A CA 1.725 53.788 52.037 0.043 0.000 0.635 171 A CB -0.422 18.642 19.000 0.107 0.000 0.810 171 A HN 0.258 nan 8.150 nan 0.000 0.445 172 A N -0.029 122.678 122.820 -0.189 0.000 1.898 172 A HA -0.136 4.234 4.320 0.082 0.000 0.216 172 A C 2.243 179.643 177.584 -0.308 0.000 1.181 172 A CA 1.496 53.372 52.037 -0.268 0.000 0.620 172 A CB -0.404 18.421 19.000 -0.292 0.000 0.819 172 A HN 0.547 nan 8.150 nan 0.000 0.442 173 R N -1.860 118.381 120.500 -0.431 0.000 2.075 173 R HA 0.019 4.409 4.340 0.082 0.000 0.232 173 R C -0.506 175.391 176.300 -0.671 0.000 1.126 173 R CA 0.812 56.474 56.100 -0.730 0.000 0.963 173 R CB -0.160 29.362 30.300 -1.297 0.000 0.858 173 R HN 0.472 nan 8.270 nan 0.000 0.435 174 F N 0.934 120.769 119.950 -0.193 0.000 2.402 174 F HA 0.284 4.846 4.527 0.058 0.000 0.355 174 F C 0.937 176.726 175.800 -0.019 0.000 1.123 174 F CA -0.845 57.114 58.000 -0.067 0.000 1.021 174 F CB 1.627 40.610 39.000 -0.030 0.000 1.160 174 F HN -0.360 nan 8.300 nan 0.000 0.451 175 K N 2.098 122.579 120.400 0.135 0.000 2.152 175 K HA -0.232 4.137 4.320 0.082 0.000 0.206 175 K C 1.818 178.506 176.600 0.146 0.000 1.048 175 K CA 1.370 57.710 56.287 0.089 0.000 0.933 175 K CB -0.381 32.154 32.500 0.059 0.000 0.721 175 K HN 0.720 nan 8.250 nan 0.000 0.447 176 Y N 1.467 121.834 120.300 0.111 0.000 2.224 176 Y HA -0.158 4.434 4.550 0.070 0.000 0.289 176 Y C 2.027 177.965 175.900 0.063 0.000 1.146 176 Y CA 1.370 59.518 58.100 0.080 0.000 1.182 176 Y CB -0.114 38.393 38.460 0.079 0.000 0.983 176 Y HN -0.067 nan 8.280 nan 0.000 0.524 177 I N -0.102 120.608 120.570 0.233 0.000 2.353 177 I HA -0.221 3.998 4.170 0.082 0.000 0.248 177 I C 2.447 178.630 176.117 0.111 0.000 1.119 177 I CA 1.522 62.915 61.300 0.156 0.000 1.417 177 I CB -0.468 37.640 38.000 0.179 0.000 1.078 177 I HN 0.306 nan 8.210 nan 0.000 0.421 178 E N 1.506 121.768 120.200 0.104 0.000 2.058 178 E HA -0.332 4.068 4.350 0.082 0.000 0.194 178 E C 1.707 178.356 176.600 0.081 0.000 0.997 178 E CA 2.075 58.544 56.400 0.115 0.000 0.801 178 E CB -0.063 29.641 29.700 0.007 0.000 0.746 178 E HN 0.419 nan 8.360 nan 0.000 0.450 179 D N -0.419 119.966 120.400 -0.025 0.000 2.144 179 D HA -0.187 4.502 4.640 0.082 0.000 0.199 179 D C 2.087 178.282 176.300 -0.175 0.000 0.984 179 D CA 1.129 55.068 54.000 -0.102 0.000 0.834 179 D CB 0.109 40.805 40.800 -0.174 0.000 0.955 179 D HN 0.155 nan 8.370 nan 0.000 0.465 180 Q N -0.129 119.533 119.800 -0.231 0.000 2.079 180 Q HA -0.079 4.310 4.340 0.082 0.000 0.200 180 Q C 2.484 178.242 176.000 -0.404 0.000 0.974 180 Q CA 0.708 56.306 55.803 -0.342 0.000 0.840 180 Q CB -0.408 28.172 28.738 -0.263 0.000 0.898 180 Q HN 0.319 nan 8.270 nan 0.000 0.430 181 V N 1.165 121.010 119.914 -0.115 0.000 2.358 181 V HA -0.224 3.946 4.120 0.082 0.000 0.246 181 V C 2.342 178.360 176.094 -0.126 0.000 1.047 181 V CA 1.297 63.575 62.300 -0.037 0.000 1.035 181 V CB -0.528 31.345 31.823 0.083 0.000 0.658 181 V HN 0.250 nan 8.190 nan 0.000 0.452 182 I N 0.673 121.210 120.570 -0.055 0.000 2.226 182 I HA -0.263 3.956 4.170 0.082 0.000 0.245 182 I C 2.117 178.205 176.117 -0.048 0.000 1.100 182 I CA 2.066 63.351 61.300 -0.024 0.000 1.374 182 I CB -0.456 37.570 38.000 0.043 0.000 1.057 182 I HN 0.390 nan 8.210 nan 0.000 0.413 183 N N 0.155 118.789 118.700 -0.111 0.000 2.376 183 N HA -0.018 4.771 4.740 0.082 0.000 0.177 183 N C 1.487 176.914 175.510 -0.140 0.000 1.024 183 N CA 0.681 53.665 53.050 -0.110 0.000 0.893 183 N CB 0.157 38.561 38.487 -0.140 0.000 0.980 183 N HN 0.248 nan 8.380 nan 0.000 0.439 184 R N -1.537 118.794 120.500 -0.280 0.000 2.487 184 R HA 0.296 4.686 4.340 0.082 0.000 0.272 184 R C 0.965 177.198 176.300 -0.112 0.000 0.928 184 R CA 0.180 56.097 56.100 -0.305 0.000 1.077 184 R CB 0.965 30.860 30.300 -0.677 0.000 1.265 184 R HN 0.037 nan 8.270 nan 0.000 0.537 185 G N -0.192 108.580 108.800 -0.045 0.000 3.596 185 G HA2 0.070 4.080 3.960 0.082 0.000 0.274 185 G HA3 0.070 4.080 3.960 0.082 0.000 0.274 185 G C 0.977 175.912 174.900 0.059 0.000 1.007 185 G CA -0.197 45.017 45.100 0.189 0.000 0.825 185 G HN -0.074 nan 8.290 nan 0.000 0.508 186 M N -0.362 119.236 119.600 -0.004 0.000 2.299 186 M HA 0.279 4.808 4.480 0.082 0.000 0.264 186 M C 1.328 177.454 176.300 -0.290 0.000 1.095 186 M CA 1.136 56.341 55.300 -0.159 0.000 1.165 186 M CB -0.495 31.990 32.600 -0.192 0.000 1.349 186 M HN 0.336 nan 8.290 nan 0.000 0.446 187 Y N -0.812 119.505 120.300 0.027 0.000 2.445 187 Y HA 0.282 4.881 4.550 0.083 0.000 0.247 187 Y C 0.888 176.812 175.900 0.039 0.000 1.129 187 Y CA -0.373 57.744 58.100 0.028 0.000 1.251 187 Y CB 0.444 38.914 38.460 0.017 0.000 1.176 187 Y HN 0.019 nan 8.280 nan 0.000 0.522 188 S N -1.595 114.213 115.700 0.180 0.000 2.911 188 S HA 0.675 5.194 4.470 0.082 0.000 0.319 188 S C -0.634 174.064 174.600 0.163 0.000 1.154 188 S CA -0.952 57.337 58.200 0.149 0.000 0.857 188 S CB 1.767 65.049 63.200 0.137 0.000 1.279 188 S HN -0.094 nan 8.310 nan 0.000 0.593 189 S N 0.719 116.520 115.700 0.168 0.000 2.566 189 S HA 0.924 5.443 4.470 0.082 0.000 0.298 189 S C -1.273 173.492 174.600 0.275 0.000 1.083 189 S CA -0.719 57.590 58.200 0.183 0.000 0.978 189 S CB 1.135 64.386 63.200 0.085 0.000 1.073 189 S HN 0.666 nan 8.310 nan 0.000 0.491 190 F N -0.881 119.084 119.950 0.025 0.000 2.686 190 F HA 0.730 5.305 4.527 0.080 0.000 0.311 190 F C -1.277 174.537 175.800 0.022 0.000 1.128 190 F CA -1.112 56.901 58.000 0.022 0.000 0.946 190 F CB 0.861 39.871 39.000 0.018 0.000 1.336 190 F HN 0.457 nan 8.300 nan 0.000 0.457 191 E N 0.873 121.064 120.200 -0.017 0.000 2.183 191 E HA 0.601 5.000 4.350 0.082 0.000 0.271 191 E C 0.239 176.841 176.600 0.003 0.000 0.919 191 E CA -0.672 55.658 56.400 -0.116 0.000 0.781 191 E CB 2.131 31.822 29.700 -0.015 0.000 1.140 191 E HN 0.858 nan 8.360 nan 0.000 0.402 192 A N 3.445 126.214 122.820 -0.086 0.000 1.883 192 A HA 0.123 4.492 4.320 0.082 0.000 0.217 192 A C 1.163 178.799 177.584 0.087 0.000 1.186 192 A CA 1.504 53.574 52.037 0.055 0.000 0.624 192 A CB -0.946 18.045 19.000 -0.016 0.000 0.822 192 A HN 0.913 nan 8.150 nan 0.000 0.444 193 G N -3.525 105.296 108.800 0.035 0.000 2.746 193 G HA2 0.261 4.271 3.960 0.082 0.000 0.685 193 G HA3 0.261 4.271 3.960 0.082 0.000 0.685 193 G C 0.741 175.652 174.900 0.019 0.000 1.350 193 G CA 0.262 45.385 45.100 0.038 0.000 0.837 193 G HN 1.429 nan 8.290 nan 0.000 0.564 194 A N 0.079 122.910 122.820 0.018 0.000 1.898 194 A HA 0.031 4.401 4.320 0.082 0.000 0.216 194 A C 2.385 179.983 177.584 0.024 0.000 1.181 194 A CA 2.407 54.450 52.037 0.010 0.000 0.620 194 A CB -0.343 18.663 19.000 0.010 0.000 0.819 194 A HN 1.024 nan 8.150 nan 0.000 0.442 195 R N -0.382 120.144 120.500 0.043 0.000 2.075 195 R HA -0.019 4.370 4.340 0.082 0.000 0.232 195 R C 1.913 178.250 176.300 0.062 0.000 1.126 195 R CA 1.570 57.714 56.100 0.073 0.000 0.963 195 R CB -0.339 30.005 30.300 0.073 0.000 0.858 195 R HN 0.541 nan 8.270 nan 0.000 0.435 196 I N 0.177 120.764 120.570 0.028 0.000 2.394 196 I HA -0.232 3.987 4.170 0.082 0.000 0.251 196 I C 1.879 177.927 176.117 -0.116 0.000 1.136 196 I CA 1.336 62.612 61.300 -0.040 0.000 1.425 196 I CB -0.205 37.821 38.000 0.043 0.000 1.079 196 I HN 0.260 nan 8.210 nan 0.000 0.425 197 T N 1.063 115.576 114.554 -0.069 0.000 2.746 197 T HA -0.164 4.235 4.350 0.082 0.000 0.267 197 T C 1.827 176.474 174.700 -0.088 0.000 1.039 197 T CA 1.146 63.184 62.100 -0.104 0.000 1.142 197 T CB -0.231 68.583 68.868 -0.090 0.000 0.866 197 T HN 0.169 nan 8.240 nan 0.000 0.444 198 L N 1.053 122.268 121.223 -0.013 0.000 2.109 198 L HA 0.146 4.535 4.340 0.082 0.000 0.207 198 L C 2.079 178.958 176.870 0.015 0.000 1.086 198 L CA 1.232 56.115 54.840 0.072 0.000 0.760 198 L CB -0.792 41.376 42.059 0.182 0.000 0.910 198 L HN 0.165 nan 8.230 nan 0.000 0.437 199 L N -0.227 120.885 121.223 -0.185 0.000 2.017 199 L HA -0.214 4.176 4.340 0.082 0.000 0.208 199 L C 2.334 178.825 176.870 -0.633 0.000 1.073 199 L CA 1.875 56.266 54.840 -0.749 0.000 0.745 199 L CB -0.779 40.806 42.059 -0.790 0.000 0.894 199 L HN 0.387 nan 8.230 nan 0.000 0.432 200 E N -0.443 119.434 120.200 -0.538 0.000 2.085 200 E HA -0.232 4.168 4.350 0.082 0.000 0.194 200 E C 1.836 178.475 176.600 0.066 0.000 0.994 200 E CA 1.310 57.523 56.400 -0.311 0.000 0.801 200 E CB -0.237 29.349 29.700 -0.190 0.000 0.743 200 E HN 0.552 nan 8.360 nan 0.000 0.453 201 N N 0.915 119.627 118.700 0.019 0.000 2.289 201 N HA -0.112 4.677 4.740 0.082 0.000 0.184 201 N C 0.617 176.225 175.510 0.164 0.000 1.016 201 N CA 0.865 53.979 53.050 0.107 0.000 0.872 201 N CB -0.225 38.301 38.487 0.066 0.000 0.973 201 N HN 0.135 nan 8.380 nan 0.000 0.433 202 N N -0.363 118.420 118.700 0.139 0.000 2.322 202 N HA 0.014 4.803 4.740 0.082 0.000 0.216 202 N C 0.835 176.508 175.510 0.272 0.000 1.144 202 N CA -0.357 52.790 53.050 0.161 0.000 0.830 202 N CB -0.032 38.515 38.487 0.100 0.000 1.034 202 N HN 0.289 nan 8.380 nan 0.000 0.484 203 W N 0.974 122.389 121.300 0.192 0.000 2.335 203 W HA -0.145 4.587 4.660 0.121 0.000 0.311 203 W C 2.378 178.889 176.519 -0.013 0.000 1.213 203 W CA 1.189 58.607 57.345 0.121 0.000 1.274 203 W CB -0.794 28.707 29.460 0.068 0.000 1.148 203 W HN 0.039 nan 8.180 nan 0.000 0.498 204 S N 0.045 115.682 115.700 -0.105 0.000 2.368 204 S HA -0.197 4.323 4.470 0.082 0.000 0.225 204 S C 1.962 176.459 174.600 -0.173 0.000 1.030 204 S CA 1.810 59.818 58.200 -0.321 0.000 0.999 204 S CB -0.386 62.682 63.200 -0.220 0.000 0.844 204 S HN 0.333 nan 8.310 nan 0.000 0.459 205 K N 0.303 120.680 120.400 -0.038 0.000 2.097 205 K HA 0.025 4.394 4.320 0.082 0.000 0.206 205 K C 1.991 178.604 176.600 0.021 0.000 1.049 205 K CA 1.506 57.794 56.287 0.002 0.000 0.933 205 K CB -0.263 32.271 32.500 0.056 0.000 0.717 205 K HN 0.448 nan 8.250 nan 0.000 0.442 206 I N 0.548 121.151 120.570 0.054 0.000 2.286 206 I HA -0.226 3.994 4.170 0.082 0.000 0.245 206 I C 2.147 178.329 176.117 0.108 0.000 1.104 206 I CA 0.887 62.246 61.300 0.098 0.000 1.397 206 I CB -0.158 37.948 38.000 0.177 0.000 1.072 206 I HN 0.028 nan 8.210 nan 0.000 0.417 207 S N 0.494 116.188 115.700 -0.010 0.000 2.370 207 S HA -0.224 4.295 4.470 0.082 0.000 0.226 207 S C 1.843 176.505 174.600 0.103 0.000 1.033 207 S CA 1.427 59.605 58.200 -0.037 0.000 1.011 207 S CB -0.343 62.624 63.200 -0.389 0.000 0.852 207 S HN 0.458 nan 8.310 nan 0.000 0.457 208 E N 0.715 120.923 120.200 0.012 0.000 2.097 208 E HA -0.196 4.204 4.350 0.082 0.000 0.196 208 E C 2.342 178.993 176.600 0.084 0.000 1.000 208 E CA 1.079 57.499 56.400 0.032 0.000 0.804 208 E CB -0.125 29.553 29.700 -0.037 0.000 0.740 208 E HN 0.390 nan 8.360 nan 0.000 0.454 209 Q N -0.286 119.538 119.800 0.040 0.000 2.119 209 Q HA -0.138 4.251 4.340 0.082 0.000 0.201 209 Q C 1.895 177.876 176.000 -0.031 0.000 0.972 209 Q CA 1.165 56.958 55.803 -0.017 0.000 0.847 209 Q CB -0.421 28.269 28.738 -0.081 0.000 0.903 209 Q HN 0.448 nan 8.270 nan 0.000 0.433 210 Y N 0.257 120.550 120.300 -0.013 0.000 2.333 210 Y HA -0.187 4.410 4.550 0.079 0.000 0.290 210 Y C 1.978 177.814 175.900 -0.106 0.000 1.144 210 Y CA 1.285 59.342 58.100 -0.073 0.000 1.228 210 Y CB -0.235 38.145 38.460 -0.133 0.000 0.985 210 Y HN 0.341 nan 8.280 nan 0.000 0.542 211 H N -1.154 117.967 119.070 0.086 0.000 2.524 211 H HA -0.002 4.601 4.556 0.079 0.000 0.282 211 H C 1.620 176.958 175.328 0.018 0.000 1.016 211 H CA 1.116 57.186 56.048 0.038 0.000 1.270 211 H CB 0.187 29.950 29.762 0.003 0.000 1.394 211 H HN 0.222 nan 8.280 nan 0.000 0.568 212 K N -0.917 119.543 120.400 0.099 0.000 2.367 212 K HA 0.211 4.580 4.320 0.082 0.000 0.195 212 K C 0.003 176.608 176.600 0.008 0.000 1.060 212 K CA 0.161 56.474 56.287 0.043 0.000 1.022 212 K CB 1.120 33.633 32.500 0.021 0.000 0.894 212 K HN -0.023 nan 8.250 nan 0.000 0.540 213 S N -1.082 114.609 115.700 -0.015 0.000 2.558 213 S HA 0.148 4.668 4.470 0.082 0.000 0.277 213 S C -0.210 174.354 174.600 -0.060 0.000 1.143 213 S CA -0.897 57.279 58.200 -0.039 0.000 0.865 213 S CB 1.038 64.199 63.200 -0.064 0.000 1.102 213 S HN 0.201 nan 8.310 nan 0.000 0.454 214 c N 2.781 121.375 118.600 -0.010 0.000 2.696 214 c HA 0.391 5.011 4.570 0.082 0.000 0.264 214 c C 0.691 174.773 174.090 -0.014 0.000 1.288 214 c CA -0.040 56.321 56.329 0.053 0.000 1.717 214 c CB -1.314 41.246 42.510 0.083 0.000 1.893 214 c HN 0.598 nan 8.230 nan 0.000 0.577 215 K N 1.129 121.488 120.400 -0.069 0.000 2.575 215 K HA 0.364 4.733 4.320 0.082 0.000 0.236 215 K C 0.410 176.942 176.600 -0.113 0.000 0.976 215 K CA -0.219 56.028 56.287 -0.068 0.000 0.985 215 K CB 0.915 33.400 32.500 -0.025 0.000 1.198 215 K HN 0.210 nan 8.250 nan 0.000 0.464 216 L N 1.073 122.189 121.223 -0.179 0.000 2.068 216 L HA 0.094 4.484 4.340 0.082 0.000 0.204 216 L C 0.952 177.772 176.870 -0.083 0.000 1.076 216 L CA 0.843 55.583 54.840 -0.167 0.000 0.753 216 L CB -0.563 41.345 42.059 -0.251 0.000 0.910 216 L HN 0.907 nan 8.230 nan 0.000 0.439 217 G N -0.369 108.398 108.800 -0.055 0.000 2.721 217 G HA2 -0.074 3.935 3.960 0.082 0.000 0.686 217 G HA3 -0.074 3.935 3.960 0.082 0.000 0.686 217 G C 0.145 175.038 174.900 -0.012 0.000 1.236 217 G CA -0.666 44.419 45.100 -0.025 0.000 0.786 217 G HN 0.463 nan 8.290 nan 0.000 0.616 218 G N 0.305 109.106 108.800 0.001 0.000 2.414 218 G HA2 0.649 4.658 3.960 0.082 0.000 0.236 218 G HA3 0.649 4.658 3.960 0.082 0.000 0.236 218 G C 0.941 175.841 174.900 -0.000 0.000 1.293 218 G CA 1.040 46.145 45.100 0.009 0.000 0.869 218 G HN 1.913 nan 8.290 nan 0.000 0.556 219 G N 0.134 108.937 108.800 0.006 0.000 3.321 219 G HA2 0.239 4.249 3.960 0.082 0.000 0.169 219 G HA3 0.239 4.249 3.960 0.082 0.000 0.169 219 G C 0.932 175.792 174.900 -0.066 0.000 1.153 219 G CA 0.627 45.718 45.100 -0.014 0.000 1.007 219 G HN 0.622 nan 8.290 nan 0.000 0.668 220 Q N -0.975 118.765 119.800 -0.099 0.000 2.170 220 Q HA 0.085 4.475 4.340 0.082 0.000 0.203 220 Q C -0.215 175.434 176.000 -0.585 0.000 0.976 220 Q CA 1.042 56.645 55.803 -0.334 0.000 0.858 220 Q CB -0.124 28.402 28.738 -0.355 0.000 0.907 220 Q HN 0.306 nan 8.270 nan 0.000 0.433 221 F N -0.257 119.674 119.950 -0.031 0.000 2.598 221 F HA 0.303 4.890 4.527 0.100 0.000 0.327 221 F C 0.475 176.248 175.800 -0.045 0.000 1.057 221 F CA -0.892 57.077 58.000 -0.053 0.000 0.957 221 F CB 1.435 40.403 39.000 -0.054 0.000 1.278 221 F HN -0.138 nan 8.300 nan 0.000 0.484 222 T N -2.722 111.910 114.554 0.129 0.000 2.788 222 T HA 0.139 4.538 4.350 0.082 0.000 0.287 222 T C 0.958 175.707 174.700 0.081 0.000 1.007 222 T CA -0.376 61.765 62.100 0.067 0.000 1.005 222 T CB 1.118 70.011 68.868 0.041 0.000 1.012 222 T HN 0.838 nan 8.240 nan 0.000 0.530 223 E N 0.150 120.389 120.200 0.065 0.000 2.110 223 E HA -0.194 4.206 4.350 0.082 0.000 0.193 223 E C 1.741 178.405 176.600 0.105 0.000 0.988 223 E CA 1.330 57.773 56.400 0.071 0.000 0.804 223 E CB -0.037 29.695 29.700 0.052 0.000 0.745 223 E HN 0.785 nan 8.360 nan 0.000 0.458 224 E N 0.645 120.911 120.200 0.110 0.000 2.072 224 E HA -0.141 4.259 4.350 0.082 0.000 0.190 224 E C 1.826 178.532 176.600 0.176 0.000 0.982 224 E CA 1.130 57.630 56.400 0.167 0.000 0.803 224 E CB -0.024 29.802 29.700 0.210 0.000 0.755 224 E HN 0.319 nan 8.360 nan 0.000 0.453 225 E N -0.129 120.068 120.200 -0.006 0.000 2.153 225 E HA -0.098 4.301 4.350 0.082 0.000 0.194 225 E C 1.582 178.201 176.600 0.032 0.000 0.988 225 E CA 0.896 57.149 56.400 -0.244 0.000 0.811 225 E CB -0.038 29.454 29.700 -0.346 0.000 0.746 225 E HN 0.288 nan 8.360 nan 0.000 0.466 226 M N 0.399 120.072 119.600 0.122 0.000 2.561 226 M HA 0.019 4.548 4.480 0.082 0.000 0.238 226 M C 0.455 176.944 176.300 0.316 0.000 1.131 226 M CA 0.239 55.668 55.300 0.216 0.000 1.046 226 M CB 0.237 32.938 32.600 0.169 0.000 1.532 226 M HN -0.252 nan 8.290 nan 0.000 0.497 227 K N 2.602 123.159 120.400 0.262 0.000 2.245 227 K HA 0.202 4.571 4.320 0.082 0.000 0.281 227 K C -0.791 175.868 176.600 0.100 0.000 1.079 227 K CA 0.233 56.653 56.287 0.221 0.000 1.000 227 K CB -0.195 32.409 32.500 0.173 0.000 1.038 227 K HN 0.252 nan 8.250 nan 0.000 0.430 228 L N 2.162 123.345 121.223 -0.066 0.000 2.395 228 L HA 0.276 4.666 4.340 0.082 0.000 0.269 228 L C 1.524 178.246 176.870 -0.246 0.000 1.133 228 L CA -0.234 54.468 54.840 -0.230 0.000 0.812 228 L CB 1.410 43.276 42.059 -0.321 0.000 1.125 228 L HN 0.791 nan 8.230 nan 0.000 0.452 229 G N 2.364 111.030 108.800 -0.224 0.000 2.921 229 G HA2 0.277 4.286 3.960 0.082 0.000 0.213 229 G HA3 0.277 4.286 3.960 0.082 0.000 0.213 229 G C -0.284 174.508 174.900 -0.180 0.000 1.143 229 G CA 0.205 45.193 45.100 -0.187 0.000 0.764 229 G HN 0.335 nan 8.290 nan 0.000 0.542 230 L N 0.599 121.717 121.223 -0.175 0.000 2.526 230 L HA 0.575 4.964 4.340 0.082 0.000 0.263 230 L C -1.384 175.524 176.870 0.064 0.000 0.943 230 L CA -0.734 54.062 54.840 -0.074 0.000 0.859 230 L CB 1.816 43.813 42.059 -0.104 0.000 1.313 230 L HN -0.109 nan 8.230 nan 0.000 0.406 231 L N 4.171 125.385 121.223 -0.014 0.000 2.344 231 L HA 0.540 4.929 4.340 0.082 0.000 0.272 231 L C -0.401 176.381 176.870 -0.147 0.000 1.035 231 L CA -0.965 53.816 54.840 -0.097 0.000 0.807 231 L CB 1.754 43.691 42.059 -0.203 0.000 1.237 231 L HN 0.579 nan 8.230 nan 0.000 0.442 232 L N 2.050 122.949 121.223 -0.540 0.000 2.399 232 L HA 0.320 4.710 4.340 0.082 0.000 0.266 232 L C -0.245 176.376 176.870 -0.414 0.000 1.114 232 L CA -0.098 54.276 54.840 -0.777 0.000 0.804 232 L CB 0.791 41.982 42.059 -1.446 0.000 1.146 232 L HN 0.362 nan 8.230 nan 0.000 0.451 233 Y N 1.834 122.043 120.300 -0.152 0.000 2.546 233 Y HA 0.275 4.878 4.550 0.088 0.000 0.351 233 Y C 0.346 176.099 175.900 -0.245 0.000 1.266 233 Y CA -0.689 57.346 58.100 -0.109 0.000 1.487 233 Y CB -0.329 38.071 38.460 -0.100 0.000 1.365 233 Y HN 0.757 nan 8.280 nan 0.000 0.642 234 N N 0.000 118.570 118.700 -0.217 0.000 1.763 234 N HA 0.000 4.789 4.740 0.082 0.000 0.220 234 N CA 0.000 52.810 53.050 -0.400 0.000 0.885 234 N CB 0.000 37.866 38.487 -1.034 0.000 1.341 234 N HN 0.000 nan 8.380 nan 0.000 0.667