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 2g88_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQQAPDREK ALELAMAQID KNFGKGSVMR LGEEVRQPIS VIPTGSISLD DATA SEQUENCE VALGIGGLPR GRVIEIYGPE SSGKTTVALH AVANAQAAGG IAAFIDAEHA DATA SEQUENCE LDPEYAKKLG VDTDSLLVSQ PDTGEQALEI ADMLVRSGAL DIIVIDSVAA DATA SEQUENCE LVPRAEIEGX XXXXXVGLQA RLMSQALRKM TGALNNSGTT AIFINQLRXX DATA SEQUENCE XXXXXXXXXX TTGGKALKFY ASVRLDVRRI ETLKDGTDAV GNRTRVKVVK DATA SEQUENCE NKVSPPFKQA EFDILYGQGI SREGSLIDMG VEHGFIRKSG SWFTYEGEQL DATA SEQUENCE GQGKENARKF LLENTDVANE IEKKIKEKLG IGAVVTAEAD DVLPAPVDF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 A N 1.771 124.594 122.820 0.004 0.000 2.012 2 A HA 0.526 4.846 4.320 -0.000 0.000 0.237 2 A C -0.915 176.671 177.584 0.003 0.000 1.940 2 A CA 0.051 52.091 52.037 0.004 0.000 1.903 2 A CB -0.958 18.044 19.000 0.004 0.000 0.745 2 A HN 1.027 nan 8.150 nan 0.000 0.926 3 Q N 0.890 120.692 119.800 0.003 0.000 2.274 3 Q HA 0.630 4.970 4.340 -0.000 0.000 0.256 3 Q C -0.200 175.802 176.000 0.002 0.000 0.927 3 Q CA -0.332 55.473 55.803 0.003 0.000 0.939 3 Q CB 0.879 29.619 28.738 0.003 0.000 1.201 3 Q HN 0.560 nan 8.270 nan 0.000 0.426 4 Q N -0.702 119.099 119.800 0.002 0.000 2.443 4 Q HA -0.145 4.195 4.340 -0.000 0.000 0.277 4 Q C -0.907 175.094 176.000 0.001 0.000 0.926 4 Q CA 0.412 56.216 55.803 0.001 0.000 1.050 4 Q CB -1.834 26.905 28.738 0.001 0.000 1.205 4 Q HN 0.749 nan 8.270 nan 0.000 0.615 5 A N 0.606 123.427 122.820 0.002 0.000 3.426 5 A HA 0.949 5.268 4.320 -0.000 0.000 0.185 5 A C -2.104 175.481 177.584 0.002 0.000 1.057 5 A CA 0.047 52.085 52.037 0.002 0.000 1.261 5 A CB 0.108 19.110 19.000 0.002 0.000 1.676 5 A HN 0.205 nan 8.150 nan 0.000 0.658 6 P HA 0.597 nan 4.420 nan 0.000 0.332 6 P C -1.739 175.563 177.300 0.002 0.000 1.233 6 P CA -0.173 62.928 63.100 0.002 0.000 0.836 6 P CB 1.029 32.731 31.700 0.002 0.000 1.369 7 D N -1.746 118.656 120.400 0.002 0.000 2.427 7 D HA 0.187 4.827 4.640 -0.000 0.000 0.224 7 D C 0.432 176.734 176.300 0.003 0.000 1.157 7 D CA -0.363 53.638 54.000 0.003 0.000 0.828 7 D CB -0.251 40.550 40.800 0.002 0.000 0.974 7 D HN 0.014 nan 8.370 nan 0.000 0.498 8 R N 1.835 122.337 120.500 0.004 0.000 2.486 8 R HA -0.032 4.308 4.340 -0.000 0.000 0.303 8 R C 1.176 177.480 176.300 0.005 0.000 0.958 8 R CA 0.177 56.280 56.100 0.004 0.000 1.077 8 R CB 0.222 30.525 30.300 0.004 0.000 0.921 8 R HN 0.045 nan 8.270 nan 0.000 0.406 9 E N 4.442 124.645 120.200 0.006 0.000 2.352 9 E HA -0.314 4.036 4.350 -0.000 0.000 0.203 9 E C 1.169 177.774 176.600 0.007 0.000 1.024 9 E CA 1.591 57.995 56.400 0.007 0.000 0.842 9 E CB 0.041 29.745 29.700 0.007 0.000 0.753 9 E HN 0.653 nan 8.360 nan 0.000 0.508 10 K N 0.728 121.132 120.400 0.007 0.000 1.969 10 K HA -0.118 4.202 4.320 -0.000 0.000 0.216 10 K C 2.295 178.900 176.600 0.009 0.000 1.048 10 K CA 1.491 57.783 56.287 0.008 0.000 0.948 10 K CB -0.672 31.832 32.500 0.007 0.000 0.726 10 K HN 0.014 nan 8.250 nan 0.000 0.442 11 A N 2.204 125.029 122.820 0.008 0.000 1.884 11 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 11 A C 2.317 179.907 177.584 0.010 0.000 1.197 11 A CA 2.031 54.074 52.037 0.009 0.000 0.637 11 A CB -0.927 18.078 19.000 0.008 0.000 0.827 11 A HN 0.426 nan 8.150 nan 0.000 0.450 12 L N 0.408 121.636 121.223 0.009 0.000 2.137 12 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 12 L C 2.274 179.150 176.870 0.011 0.000 1.085 12 L CA 2.792 57.637 54.840 0.009 0.000 0.760 12 L CB -0.730 41.333 42.059 0.007 0.000 0.893 12 L HN 0.661 nan 8.230 nan 0.000 0.434 13 E N -0.429 119.777 120.200 0.011 0.000 2.110 13 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 13 E C 2.163 178.772 176.600 0.016 0.000 0.988 13 E CA 1.545 57.953 56.400 0.013 0.000 0.804 13 E CB -0.214 29.493 29.700 0.012 0.000 0.745 13 E HN 0.660 nan 8.360 nan 0.000 0.458 14 L N 0.669 121.901 121.223 0.016 0.000 2.083 14 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 14 L C 2.793 179.677 176.870 0.024 0.000 1.083 14 L CA 0.994 55.846 54.840 0.019 0.000 0.752 14 L CB -0.707 41.362 42.059 0.017 0.000 0.899 14 L HN 0.167 nan 8.230 nan 0.000 0.433 15 A N 0.807 123.640 122.820 0.022 0.000 1.837 15 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 15 A C 2.331 179.935 177.584 0.032 0.000 1.210 15 A CA 2.200 54.252 52.037 0.026 0.000 0.632 15 A CB -0.735 18.274 19.000 0.015 0.000 0.843 15 A HN 0.321 nan 8.150 nan 0.000 0.448 16 M N -0.529 119.084 119.600 0.023 0.000 2.103 16 M HA -0.299 4.181 4.480 -0.000 0.000 0.255 16 M C 2.513 178.836 176.300 0.038 0.000 1.074 16 M CA 1.936 57.251 55.300 0.024 0.000 1.090 16 M CB -1.059 31.551 32.600 0.017 0.000 1.325 16 M HN 0.538 nan 8.290 nan 0.000 0.403 17 A N 0.186 123.026 122.820 0.033 0.000 1.915 17 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 17 A C 2.073 179.685 177.584 0.046 0.000 1.198 17 A CA 2.199 54.257 52.037 0.034 0.000 0.647 17 A CB -0.870 18.146 19.000 0.027 0.000 0.825 17 A HN 0.678 nan 8.150 nan 0.000 0.456 18 Q N -1.030 118.803 119.800 0.054 0.000 2.123 18 Q HA 0.028 4.368 4.340 -0.000 0.000 0.196 18 Q C 2.194 178.269 176.000 0.125 0.000 0.958 18 Q CA 1.044 56.891 55.803 0.072 0.000 0.841 18 Q CB -0.210 28.567 28.738 0.066 0.000 0.915 18 Q HN 0.758 nan 8.270 nan 0.000 0.455 19 I N 1.502 122.153 120.570 0.135 0.000 2.091 19 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 19 I C 1.818 178.083 176.117 0.247 0.000 1.061 19 I CA 1.292 62.721 61.300 0.214 0.000 1.317 19 I CB -0.449 37.581 38.000 0.050 0.000 1.031 19 I HN 0.182 nan 8.210 nan 0.000 0.401 20 D N 1.087 121.564 120.400 0.129 0.000 2.221 20 D HA -0.192 4.447 4.640 -0.000 0.000 0.204 20 D C 2.309 178.674 176.300 0.109 0.000 0.982 20 D CA 1.865 55.931 54.000 0.110 0.000 0.857 20 D CB 0.066 40.904 40.800 0.063 0.000 0.934 20 D HN 0.427 nan 8.370 nan 0.000 0.475 21 K N 0.960 121.419 120.400 0.098 0.000 2.062 21 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 21 K C 1.830 178.444 176.600 0.023 0.000 1.051 21 K CA 0.930 57.250 56.287 0.056 0.000 0.941 21 K CB -0.540 31.985 32.500 0.042 0.000 0.719 21 K HN 0.038 nan 8.250 nan 0.000 0.440 22 N N -1.089 117.631 118.700 0.033 0.000 2.368 22 N HA 0.088 4.828 4.740 -0.000 0.000 0.176 22 N C 0.906 176.180 175.510 -0.393 0.000 1.021 22 N CA 0.905 53.836 53.050 -0.198 0.000 0.888 22 N CB 0.171 38.475 38.487 -0.303 0.000 0.995 22 N HN 0.393 nan 8.380 nan 0.000 0.437 23 F N 0.206 120.158 119.950 0.003 0.000 2.721 23 F HA 0.393 4.919 4.527 -0.000 0.000 0.301 23 F C 1.323 177.125 175.800 0.004 0.000 1.096 23 F CA 0.250 58.251 58.000 0.002 0.000 1.308 23 F CB 0.088 39.090 39.000 0.002 0.000 1.086 23 F HN -0.088 nan 8.300 nan 0.000 0.587 24 G N 0.992 109.873 108.800 0.136 0.000 2.690 24 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 24 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 24 G C -0.638 174.315 174.900 0.088 0.000 1.277 24 G CA -1.315 43.837 45.100 0.086 0.000 0.799 24 G HN 0.124 nan 8.290 nan 0.000 0.613 25 K N 0.507 120.941 120.400 0.057 0.000 2.511 25 K HA 0.402 4.722 4.320 -0.000 0.000 0.280 25 K C 1.523 178.147 176.600 0.039 0.000 1.008 25 K CA 2.323 58.636 56.287 0.044 0.000 1.050 25 K CB 0.347 32.865 32.500 0.030 0.000 0.889 25 K HN 2.260 nan 8.250 nan 0.000 0.484 26 G N 1.230 110.048 108.800 0.030 0.000 2.195 26 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.224 26 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.224 26 G C 1.115 176.020 174.900 0.009 0.000 0.990 26 G CA 0.285 45.393 45.100 0.014 0.000 0.639 26 G HN 0.544 nan 8.290 nan 0.000 0.514 27 S N -0.881 114.836 115.700 0.028 0.000 2.419 27 S HA 0.231 4.701 4.470 -0.000 0.000 0.235 27 S C 0.736 175.309 174.600 -0.046 0.000 1.019 27 S CA 1.515 59.713 58.200 -0.003 0.000 0.982 27 S CB 0.058 63.274 63.200 0.027 0.000 0.789 27 S HN 1.118 nan 8.310 nan 0.000 0.490 28 V N 1.081 120.981 119.914 -0.023 0.000 2.852 28 V HA 0.501 4.620 4.120 -0.000 0.000 0.300 28 V C -0.784 175.306 176.094 -0.007 0.000 1.205 28 V CA -0.664 61.621 62.300 -0.025 0.000 0.940 28 V CB 1.806 33.609 31.823 -0.033 0.000 1.047 28 V HN 0.188 nan 8.190 nan 0.000 0.429 29 M N 2.974 122.573 119.600 -0.002 0.000 2.755 29 M HA 0.657 5.137 4.480 -0.000 0.000 0.273 29 M C -0.863 175.447 176.300 0.017 0.000 1.278 29 M CA -0.743 54.561 55.300 0.006 0.000 0.819 29 M CB 2.886 35.487 32.600 0.002 0.000 1.694 29 M HN 0.421 nan 8.290 nan 0.000 0.460 30 R N 0.648 121.160 120.500 0.021 0.000 2.346 30 R HA 0.501 4.840 4.340 -0.000 0.000 0.311 30 R C 0.586 176.908 176.300 0.037 0.000 0.983 30 R CA -0.437 55.680 56.100 0.028 0.000 0.880 30 R CB 1.234 31.548 30.300 0.023 0.000 1.100 30 R HN 0.657 nan 8.270 nan 0.000 0.453 31 L N 1.511 122.768 121.223 0.056 0.000 1.978 31 L HA -0.197 4.143 4.340 -0.000 0.000 0.218 31 L C 1.764 178.668 176.870 0.055 0.000 1.075 31 L CA 1.852 56.737 54.840 0.075 0.000 0.767 31 L CB -0.324 41.799 42.059 0.106 0.000 0.890 31 L HN 0.824 nan 8.230 nan 0.000 0.434 32 G N -0.301 108.526 108.800 0.046 0.000 3.530 32 G HA2 0.071 4.031 3.960 -0.000 0.000 0.269 32 G HA3 0.071 4.031 3.960 -0.000 0.000 0.269 32 G C 0.285 175.206 174.900 0.035 0.000 1.314 32 G CA -0.302 44.823 45.100 0.041 0.000 1.441 32 G HN 0.279 nan 8.290 nan 0.000 0.595 33 E N 0.135 120.353 120.200 0.031 0.000 2.405 33 E HA 0.240 4.589 4.350 -0.000 0.000 0.253 33 E C 0.025 176.640 176.600 0.025 0.000 1.257 33 E CA -0.538 55.877 56.400 0.025 0.000 0.960 33 E CB 0.583 30.295 29.700 0.020 0.000 1.077 33 E HN 0.311 nan 8.360 nan 0.000 0.512 34 E N 0.654 120.867 120.200 0.022 0.000 2.200 34 E HA 0.225 4.575 4.350 -0.000 0.000 0.283 34 E C -1.277 175.334 176.600 0.018 0.000 1.015 34 E CA -0.653 55.760 56.400 0.021 0.000 0.819 34 E CB 1.255 30.966 29.700 0.019 0.000 1.081 34 E HN 0.163 nan 8.360 nan 0.000 0.397 35 V N 3.488 123.412 119.914 0.018 0.000 2.686 35 V HA 0.420 4.539 4.120 -0.000 0.000 0.295 35 V C 0.964 177.064 176.094 0.011 0.000 1.055 35 V CA 0.244 62.551 62.300 0.013 0.000 1.050 35 V CB 0.772 32.603 31.823 0.013 0.000 0.984 35 V HN 0.835 nan 8.190 nan 0.000 0.482 36 R N 3.053 123.558 120.500 0.008 0.000 2.325 36 R HA 0.326 4.666 4.340 -0.000 0.000 0.323 36 R C 0.055 176.358 176.300 0.005 0.000 1.177 36 R CA -0.554 55.550 56.100 0.007 0.000 1.018 36 R CB -0.412 29.892 30.300 0.008 0.000 1.070 36 R HN 0.765 nan 8.270 nan 0.000 0.495 37 Q N 3.479 123.282 119.800 0.005 0.000 2.281 37 Q HA 0.250 4.589 4.340 -0.000 0.000 0.267 37 Q C -1.727 174.274 176.000 0.001 0.000 1.053 37 Q CA -1.085 54.720 55.803 0.002 0.000 0.905 37 Q CB 1.188 29.928 28.738 0.002 0.000 1.195 37 Q HN 0.703 nan 8.270 nan 0.000 0.398 38 P HA 0.278 nan 4.420 nan 0.000 0.287 38 P C -0.257 177.041 177.300 -0.004 0.000 1.296 38 P CA -0.445 62.654 63.100 -0.002 0.000 0.811 38 P CB 0.972 32.671 31.700 -0.002 0.000 1.211 39 I N -1.221 119.346 120.570 -0.005 0.000 2.512 39 I HA 0.037 4.207 4.170 -0.000 0.000 0.247 39 I C 1.175 177.286 176.117 -0.009 0.000 1.094 39 I CA 0.471 61.767 61.300 -0.007 0.000 1.427 39 I CB -1.688 36.309 38.000 -0.005 0.000 1.149 39 I HN 0.247 nan 8.210 nan 0.000 0.438 40 S N 1.587 117.282 115.700 -0.009 0.000 2.513 40 S HA 0.730 5.200 4.470 -0.000 0.000 0.276 40 S C -0.410 174.182 174.600 -0.013 0.000 1.254 40 S CA -0.517 57.676 58.200 -0.011 0.000 1.053 40 S CB 1.605 64.799 63.200 -0.009 0.000 0.958 40 S HN 0.199 nan 8.310 nan 0.000 0.491 41 V N 3.329 123.232 119.914 -0.017 0.000 3.167 41 V HA 0.434 4.554 4.120 -0.000 0.000 0.293 41 V C -1.690 174.389 176.094 -0.026 0.000 1.379 41 V CA -0.964 61.324 62.300 -0.020 0.000 1.019 41 V CB 2.124 33.935 31.823 -0.021 0.000 1.115 41 V HN 1.000 nan 8.190 nan 0.000 0.442 42 I N 5.860 126.412 120.570 -0.030 0.000 2.330 42 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 42 I C -2.421 173.670 176.117 -0.043 0.000 1.025 42 I CA -1.876 59.403 61.300 -0.035 0.000 1.197 42 I CB 1.690 39.668 38.000 -0.036 0.000 1.358 42 I HN 0.422 nan 8.210 nan 0.000 0.467 43 P HA -0.024 nan 4.420 nan 0.000 0.265 43 P C 1.075 178.328 177.300 -0.079 0.000 1.193 43 P CA 0.144 63.205 63.100 -0.065 0.000 0.765 43 P CB 0.618 32.277 31.700 -0.069 0.000 0.823 44 T N -0.096 114.396 114.554 -0.103 0.000 3.085 44 T HA 0.116 4.466 4.350 -0.000 0.000 0.263 44 T C 1.419 175.988 174.700 -0.218 0.000 1.127 44 T CA 0.795 62.818 62.100 -0.128 0.000 1.103 44 T CB -0.860 67.928 68.868 -0.133 0.000 0.921 44 T HN 0.633 nan 8.240 nan 0.000 0.510 45 G N 0.943 109.596 108.800 -0.246 0.000 2.175 45 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 45 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 45 G C 0.260 174.879 174.900 -0.470 0.000 0.982 45 G CA 0.289 45.155 45.100 -0.390 0.000 0.641 45 G HN 1.622 nan 8.290 nan 0.000 0.527 46 S N -0.343 115.110 115.700 -0.411 0.000 2.652 46 S HA 0.578 5.048 4.470 -0.000 0.000 0.252 46 S C 1.064 175.528 174.600 -0.227 0.000 1.219 46 S CA 0.239 58.189 58.200 -0.417 0.000 1.151 46 S CB 1.450 64.192 63.200 -0.764 0.000 1.080 46 S HN 1.007 nan 8.310 nan 0.000 0.481 47 I N 3.608 124.083 120.570 -0.158 0.000 2.182 47 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 47 I C 2.449 178.540 176.117 -0.044 0.000 1.073 47 I CA 2.283 63.531 61.300 -0.087 0.000 1.335 47 I CB -0.534 37.427 38.000 -0.065 0.000 1.031 47 I HN 0.832 nan 8.210 nan 0.000 0.420 48 S N -0.363 115.320 115.700 -0.030 0.000 2.353 48 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 48 S C 1.992 176.618 174.600 0.043 0.000 1.035 48 S CA 1.815 60.037 58.200 0.036 0.000 1.025 48 S CB -0.592 62.662 63.200 0.089 0.000 0.902 48 S HN 0.502 nan 8.310 nan 0.000 0.440 49 L N 1.373 122.605 121.223 0.014 0.000 2.291 49 L HA 0.012 4.352 4.340 -0.000 0.000 0.214 49 L C 1.672 178.538 176.870 -0.007 0.000 1.120 49 L CA 1.545 56.402 54.840 0.028 0.000 0.799 49 L CB -0.521 41.544 42.059 0.010 0.000 0.925 49 L HN 0.208 nan 8.230 nan 0.000 0.446 50 D N -0.208 120.172 120.400 -0.034 0.000 2.088 50 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 50 D C 2.220 178.517 176.300 -0.004 0.000 0.983 50 D CA 2.303 56.284 54.000 -0.032 0.000 0.846 50 D CB -0.526 40.245 40.800 -0.047 0.000 0.992 50 D HN 0.346 nan 8.370 nan 0.000 0.448 51 V N -0.214 119.707 119.914 0.012 0.000 2.867 51 V HA -0.071 4.049 4.120 -0.000 0.000 0.260 51 V C 2.032 178.152 176.094 0.042 0.000 1.099 51 V CA 1.817 64.136 62.300 0.033 0.000 1.122 51 V CB -0.823 31.035 31.823 0.058 0.000 0.708 51 V HN 0.153 nan 8.190 nan 0.000 0.490 52 A N 0.535 123.379 122.820 0.040 0.000 1.929 52 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 52 A C 2.110 179.708 177.584 0.025 0.000 1.176 52 A CA 1.697 53.761 52.037 0.045 0.000 0.628 52 A CB -0.514 18.518 19.000 0.053 0.000 0.816 52 A HN 0.583 nan 8.150 nan 0.000 0.444 53 L N -1.183 120.047 121.223 0.011 0.000 2.478 53 L HA 0.115 4.454 4.340 -0.000 0.000 0.223 53 L C 1.997 178.866 176.870 -0.001 0.000 1.140 53 L CA 0.654 55.492 54.840 -0.003 0.000 0.842 53 L CB -0.207 41.846 42.059 -0.011 0.000 0.953 53 L HN 0.586 nan 8.230 nan 0.000 0.452 54 G N 1.130 109.936 108.800 0.010 0.000 2.257 54 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.267 54 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.267 54 G C 0.919 175.823 174.900 0.007 0.000 0.984 54 G CA 0.842 45.950 45.100 0.014 0.000 0.626 54 G HN 0.565 nan 8.290 nan 0.000 0.540 55 I N -3.464 117.105 120.570 -0.001 0.000 4.082 55 I HA 0.620 4.790 4.170 -0.000 0.000 0.337 55 I C 1.613 177.724 176.117 -0.010 0.000 1.352 55 I CA 0.578 61.875 61.300 -0.004 0.000 1.097 55 I CB 0.587 38.584 38.000 -0.006 0.000 1.048 55 I HN 1.089 nan 8.210 nan 0.000 0.393 56 G N 0.815 109.608 108.800 -0.013 0.000 2.259 56 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.217 56 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.217 56 G C 0.382 175.262 174.900 -0.032 0.000 1.001 56 G CA -0.257 44.830 45.100 -0.022 0.000 0.627 56 G HN 0.999 nan 8.290 nan 0.000 0.501 57 G N -0.881 107.901 108.800 -0.030 0.000 2.619 57 G HA2 0.591 4.551 3.960 -0.000 0.000 0.146 57 G HA3 0.591 4.551 3.960 -0.000 0.000 0.146 57 G C -1.092 173.790 174.900 -0.030 0.000 1.192 57 G CA -0.189 44.889 45.100 -0.037 0.000 1.063 57 G HN 0.825 nan 8.290 nan 0.000 0.538 58 L N 2.206 123.411 121.223 -0.030 0.000 2.334 58 L HA 0.555 4.895 4.340 -0.000 0.000 0.272 58 L C -2.101 174.758 176.870 -0.018 0.000 1.020 58 L CA -1.950 52.875 54.840 -0.024 0.000 0.812 58 L CB 2.234 44.276 42.059 -0.028 0.000 1.264 58 L HN 0.316 nan 8.230 nan 0.000 0.439 59 P HA 0.260 nan 4.420 nan 0.000 0.277 59 P C -1.196 176.101 177.300 -0.005 0.000 1.240 59 P CA -0.560 62.537 63.100 -0.006 0.000 0.798 59 P CB 1.090 32.790 31.700 0.001 0.000 0.979 60 R N 0.300 120.798 120.500 -0.003 0.000 2.486 60 R HA 0.467 4.807 4.340 -0.000 0.000 0.286 60 R C 1.098 177.402 176.300 0.006 0.000 0.999 60 R CA 0.117 56.215 56.100 -0.003 0.000 0.993 60 R CB 0.575 30.871 30.300 -0.006 0.000 1.084 60 R HN 0.860 nan 8.270 nan 0.000 0.487 61 G N 1.644 110.448 108.800 0.006 0.000 2.184 61 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 61 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 61 G C 0.070 174.989 174.900 0.033 0.000 0.975 61 G CA 0.333 45.443 45.100 0.017 0.000 0.642 61 G HN 0.427 nan 8.290 nan 0.000 0.536 62 R N -0.745 119.774 120.500 0.032 0.000 2.668 62 R HA 0.674 5.014 4.340 -0.000 0.000 0.279 62 R C 0.180 176.516 176.300 0.061 0.000 0.976 62 R CA -0.208 55.922 56.100 0.051 0.000 0.978 62 R CB 1.997 32.321 30.300 0.041 0.000 1.133 62 R HN 0.502 nan 8.270 nan 0.000 0.484 63 V N 4.607 124.585 119.914 0.107 0.000 2.498 63 V HA 0.490 4.609 4.120 -0.000 0.000 0.279 63 V C -0.636 175.540 176.094 0.138 0.000 1.048 63 V CA -0.321 62.072 62.300 0.156 0.000 0.967 63 V CB 0.691 32.676 31.823 0.270 0.000 0.988 63 V HN 0.511 nan 8.190 nan 0.000 0.473 64 I N 5.705 126.348 120.570 0.121 0.000 2.509 64 I HA 0.554 4.724 4.170 -0.000 0.000 0.293 64 I C -0.188 176.016 176.117 0.146 0.000 1.020 64 I CA -0.422 60.933 61.300 0.091 0.000 1.088 64 I CB 1.749 39.765 38.000 0.026 0.000 1.267 64 I HN 0.820 nan 8.210 nan 0.000 0.430 65 E N 6.529 126.809 120.200 0.132 0.000 2.171 65 E HA 0.604 4.954 4.350 -0.000 0.000 0.271 65 E C -1.505 175.143 176.600 0.081 0.000 0.916 65 E CA -0.582 55.916 56.400 0.165 0.000 0.774 65 E CB 1.946 31.755 29.700 0.182 0.000 1.128 65 E HN 0.571 nan 8.360 nan 0.000 0.403 66 I N 6.052 126.668 120.570 0.077 0.000 2.495 66 I HA 0.224 4.394 4.170 -0.000 0.000 0.277 66 I C -0.970 175.160 176.117 0.021 0.000 1.045 66 I CA -0.997 60.290 61.300 -0.021 0.000 1.135 66 I CB 0.220 38.213 38.000 -0.011 0.000 1.241 66 I HN 0.512 nan 8.210 nan 0.000 0.469 67 Y N 4.138 124.466 120.300 0.046 0.000 2.453 67 Y HA 0.973 5.523 4.550 -0.000 0.000 0.326 67 Y C 0.188 176.107 175.900 0.033 0.000 1.186 67 Y CA -1.468 56.656 58.100 0.040 0.000 1.200 67 Y CB 1.568 40.046 38.460 0.030 0.000 1.247 67 Y HN 0.541 nan 8.280 nan 0.000 0.482 68 G N 1.384 110.369 108.800 0.308 0.000 2.358 68 G HA2 0.337 4.297 3.960 -0.000 0.000 0.301 68 G HA3 0.337 4.297 3.960 -0.000 0.000 0.301 68 G C -3.514 171.463 174.900 0.129 0.000 1.539 68 G CA -1.306 43.916 45.100 0.202 0.000 0.893 68 G HN 0.576 nan 8.290 nan 0.000 0.636 69 P HA 0.180 nan 4.420 nan 0.000 0.269 69 P C 0.292 177.625 177.300 0.055 0.000 1.217 69 P CA 0.093 63.233 63.100 0.066 0.000 0.783 69 P CB 0.850 32.579 31.700 0.050 0.000 0.898 70 E N 1.869 122.098 120.200 0.048 0.000 2.485 70 E HA -0.042 4.307 4.350 -0.000 0.000 0.266 70 E C 0.215 176.839 176.600 0.040 0.000 1.137 70 E CA 0.977 57.404 56.400 0.045 0.000 1.010 70 E CB -0.159 29.565 29.700 0.039 0.000 0.986 70 E HN 0.504 nan 8.360 nan 0.000 0.460 71 S N 0.782 116.507 115.700 0.042 0.000 3.348 71 S HA -0.263 4.207 4.470 -0.000 0.000 0.366 71 S C 0.658 175.273 174.600 0.024 0.000 0.953 71 S CA 0.945 59.168 58.200 0.038 0.000 1.255 71 S CB -1.896 61.330 63.200 0.044 0.000 0.906 71 S HN 0.421 nan 8.310 nan 0.000 0.495 72 S N 0.156 115.869 115.700 0.022 0.000 2.510 72 S HA 0.569 5.039 4.470 -0.000 0.000 0.230 72 S C 1.731 176.321 174.600 -0.016 0.000 1.066 72 S CA 0.201 58.398 58.200 -0.005 0.000 0.941 72 S CB 0.542 63.742 63.200 -0.001 0.000 0.829 72 S HN 1.680 nan 8.310 nan 0.000 0.530 73 G N 0.766 109.584 108.800 0.030 0.000 3.732 73 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.220 73 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.220 73 G C 0.652 175.626 174.900 0.123 0.000 0.903 73 G CA -0.033 45.115 45.100 0.080 0.000 0.896 73 G HN 0.278 nan 8.290 nan 0.000 0.685 74 K N 0.559 121.009 120.400 0.083 0.000 1.971 74 K HA -0.101 4.219 4.320 -0.000 0.000 0.221 74 K C 2.514 179.171 176.600 0.095 0.000 1.050 74 K CA 2.190 58.524 56.287 0.077 0.000 0.967 74 K CB -0.678 31.857 32.500 0.058 0.000 0.733 74 K HN 0.182 nan 8.250 nan 0.000 0.445 75 T N 1.002 115.621 114.554 0.109 0.000 2.620 75 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 75 T C 2.025 176.809 174.700 0.141 0.000 1.044 75 T CA 2.209 64.386 62.100 0.127 0.000 1.161 75 T CB -0.708 68.269 68.868 0.182 0.000 0.862 75 T HN 0.340 nan 8.240 nan 0.000 0.438 76 T N 1.756 116.431 114.554 0.201 0.000 2.536 76 T HA -0.187 4.162 4.350 -0.000 0.000 0.263 76 T C 2.112 176.900 174.700 0.147 0.000 1.115 76 T CA 1.909 64.128 62.100 0.198 0.000 1.180 76 T CB -0.833 68.204 68.868 0.281 0.000 0.864 76 T HN 0.191 nan 8.240 nan 0.000 0.419 77 V N 1.950 121.964 119.914 0.167 0.000 2.236 77 V HA -0.332 3.788 4.120 -0.000 0.000 0.255 77 V C 2.756 178.884 176.094 0.057 0.000 1.068 77 V CA 2.275 64.640 62.300 0.108 0.000 1.044 77 V CB -1.522 30.373 31.823 0.120 0.000 0.653 77 V HN 0.652 nan 8.190 nan 0.000 0.448 78 A N -0.248 122.590 122.820 0.030 0.000 1.842 78 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 78 A C 2.216 179.780 177.584 -0.034 0.000 1.206 78 A CA 2.383 54.399 52.037 -0.034 0.000 0.630 78 A CB -0.886 18.067 19.000 -0.078 0.000 0.839 78 A HN 0.489 nan 8.150 nan 0.000 0.447 79 L N -1.364 119.851 121.223 -0.013 0.000 2.151 79 L HA -0.307 4.032 4.340 -0.000 0.000 0.215 79 L C 2.733 179.547 176.870 -0.092 0.000 1.084 79 L CA 1.845 56.660 54.840 -0.041 0.000 0.764 79 L CB -0.767 41.264 42.059 -0.045 0.000 0.891 79 L HN 0.566 nan 8.230 nan 0.000 0.435 80 H N -0.791 118.229 119.070 -0.084 0.000 2.317 80 H HA -0.002 4.554 4.556 -0.000 0.000 0.304 80 H C 2.213 177.485 175.328 -0.094 0.000 1.067 80 H CA 1.360 57.345 56.048 -0.105 0.000 1.352 80 H CB 0.023 29.708 29.762 -0.129 0.000 1.398 80 H HN 0.310 nan 8.280 nan 0.000 0.510 81 A N 0.682 123.532 122.820 0.049 0.000 2.084 81 A HA -0.130 4.190 4.320 -0.000 0.000 0.221 81 A C 2.706 180.273 177.584 -0.029 0.000 1.161 81 A CA 1.603 53.632 52.037 -0.013 0.000 0.653 81 A CB -0.713 18.266 19.000 -0.035 0.000 0.802 81 A HN 0.227 nan 8.150 nan 0.000 0.457 82 V N -0.599 119.293 119.914 -0.037 0.000 2.346 82 V HA -0.139 3.981 4.120 -0.000 0.000 0.244 82 V C 2.998 179.071 176.094 -0.035 0.000 1.037 82 V CA 1.634 63.904 62.300 -0.049 0.000 1.029 82 V CB -1.350 30.439 31.823 -0.058 0.000 0.663 82 V HN 0.593 nan 8.190 nan 0.000 0.454 83 A N 1.100 123.897 122.820 -0.038 0.000 1.851 83 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 83 A C 2.065 179.637 177.584 -0.020 0.000 1.195 83 A CA 2.280 54.294 52.037 -0.038 0.000 0.622 83 A CB -0.913 18.048 19.000 -0.063 0.000 0.831 83 A HN 0.583 nan 8.150 nan 0.000 0.444 84 N N 0.726 119.423 118.700 -0.004 0.000 2.091 84 N HA -0.215 4.524 4.740 -0.000 0.000 0.193 84 N C 1.838 177.335 175.510 -0.022 0.000 1.021 84 N CA 1.837 54.879 53.050 -0.013 0.000 0.862 84 N CB -0.839 37.637 38.487 -0.018 0.000 1.018 84 N HN 0.524 nan 8.380 nan 0.000 0.429 85 A N 1.488 124.292 122.820 -0.025 0.000 1.869 85 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 85 A C 2.100 179.670 177.584 -0.023 0.000 1.203 85 A CA 1.933 53.954 52.037 -0.027 0.000 0.638 85 A CB -0.937 18.043 19.000 -0.032 0.000 0.831 85 A HN 0.447 nan 8.150 nan 0.000 0.450 86 Q N -0.816 118.971 119.800 -0.022 0.000 2.297 86 Q HA -0.121 4.219 4.340 -0.000 0.000 0.208 86 Q C 2.172 178.161 176.000 -0.019 0.000 0.981 86 Q CA 1.064 56.856 55.803 -0.019 0.000 0.876 86 Q CB -0.453 28.273 28.738 -0.019 0.000 0.921 86 Q HN 0.724 nan 8.270 nan 0.000 0.446 87 A N 0.813 123.621 122.820 -0.020 0.000 2.178 87 A HA 0.046 4.365 4.320 -0.000 0.000 0.218 87 A C 1.737 179.310 177.584 -0.019 0.000 1.157 87 A CA 1.247 53.272 52.037 -0.020 0.000 0.689 87 A CB -0.103 18.884 19.000 -0.022 0.000 0.787 87 A HN 0.304 nan 8.150 nan 0.000 0.465 88 A N -0.982 121.826 122.820 -0.019 0.000 2.713 88 A HA 0.495 4.814 4.320 -0.000 0.000 0.296 88 A C 1.239 178.814 177.584 -0.015 0.000 1.255 88 A CA 0.432 52.458 52.037 -0.017 0.000 0.955 88 A CB -1.182 17.807 19.000 -0.018 0.000 1.149 88 A HN 1.667 nan 8.150 nan 0.000 0.538 89 G N -0.104 108.688 108.800 -0.015 0.000 2.395 89 G HA2 0.025 3.985 3.960 -0.000 0.000 0.292 89 G HA3 0.025 3.985 3.960 -0.000 0.000 0.292 89 G C 0.541 175.433 174.900 -0.012 0.000 0.953 89 G CA 0.521 45.614 45.100 -0.013 0.000 1.207 89 G HN 1.318 nan 8.290 nan 0.000 0.503 90 G N -1.113 107.679 108.800 -0.014 0.000 2.509 90 G HA2 0.707 4.667 3.960 -0.000 0.000 0.328 90 G HA3 0.707 4.667 3.960 -0.000 0.000 0.328 90 G C -0.103 174.790 174.900 -0.012 0.000 1.194 90 G CA -1.302 43.789 45.100 -0.013 0.000 0.967 90 G HN 0.613 nan 8.290 nan 0.000 0.488 91 I N 0.976 121.540 120.570 -0.011 0.000 2.321 91 I HA 0.514 4.684 4.170 -0.000 0.000 0.291 91 I C 0.313 176.424 176.117 -0.010 0.000 0.998 91 I CA -0.570 60.726 61.300 -0.007 0.000 1.227 91 I CB 1.714 39.711 38.000 -0.005 0.000 1.368 91 I HN 0.470 nan 8.210 nan 0.000 0.466 92 A N 5.271 128.089 122.820 -0.004 0.000 2.330 92 A HA 0.873 5.193 4.320 -0.000 0.000 0.313 92 A C -0.244 177.349 177.584 0.014 0.000 1.124 92 A CA -0.489 51.542 52.037 -0.010 0.000 0.774 92 A CB 1.271 20.261 19.000 -0.017 0.000 1.198 92 A HN 0.792 nan 8.150 nan 0.000 0.465 93 A N 1.585 124.407 122.820 0.004 0.000 2.264 93 A HA 0.860 5.180 4.320 -0.000 0.000 0.304 93 A C -0.793 176.839 177.584 0.081 0.000 1.100 93 A CA -0.453 51.610 52.037 0.043 0.000 0.839 93 A CB 0.634 19.645 19.000 0.017 0.000 1.121 93 A HN 1.389 nan 8.150 nan 0.000 0.496 94 F N 1.212 121.144 119.950 -0.030 0.000 2.607 94 F HA 0.433 4.960 4.527 -0.000 0.000 0.322 94 F C -1.232 174.560 175.800 -0.014 0.000 1.176 94 F CA -1.041 56.943 58.000 -0.028 0.000 0.977 94 F CB 1.285 40.276 39.000 -0.014 0.000 1.242 94 F HN 0.317 nan 8.300 nan 0.000 0.465 95 I N 4.734 125.567 120.570 0.437 0.000 2.291 95 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 95 I C -0.150 176.171 176.117 0.339 0.000 1.050 95 I CA -0.309 61.156 61.300 0.275 0.000 1.245 95 I CB 0.409 38.487 38.000 0.130 0.000 1.405 95 I HN 0.499 nan 8.210 nan 0.000 0.478 96 D N 5.308 125.832 120.400 0.205 0.000 2.304 96 D HA 0.581 5.221 4.640 -0.000 0.000 0.250 96 D C 0.391 176.745 176.300 0.090 0.000 1.107 96 D CA -0.013 54.063 54.000 0.127 0.000 0.885 96 D CB 1.821 42.636 40.800 0.025 0.000 1.192 96 D HN 0.666 nan 8.370 nan 0.000 0.436 97 A N 3.541 126.367 122.820 0.010 0.000 2.709 97 A HA 0.079 4.399 4.320 -0.000 0.000 0.212 97 A C 1.050 178.469 177.584 -0.276 0.000 1.280 97 A CA -0.273 51.682 52.037 -0.136 0.000 1.034 97 A CB 0.349 19.337 19.000 -0.019 0.000 1.255 97 A HN 0.468 nan 8.150 nan 0.000 0.547 98 E N -0.118 119.985 120.200 -0.162 0.000 2.413 98 E HA 0.120 4.469 4.350 -0.000 0.000 0.203 98 E C -0.630 175.944 176.600 -0.043 0.000 0.957 98 E CA 0.252 56.590 56.400 -0.103 0.000 0.950 98 E CB -0.137 29.578 29.700 0.024 0.000 0.957 98 E HN 0.761 nan 8.360 nan 0.000 0.497 99 H N -0.369 118.704 119.070 0.004 0.000 2.748 99 H HA -0.184 4.372 4.556 -0.000 0.000 0.322 99 H C 0.210 175.526 175.328 -0.020 0.000 1.208 99 H CA 0.142 56.177 56.048 -0.022 0.000 1.151 99 H CB -1.128 28.628 29.762 -0.010 0.000 1.505 99 H HN 0.211 nan 8.280 nan 0.000 0.429 100 A N 0.658 123.526 122.820 0.081 0.000 2.569 100 A HA 0.312 4.632 4.320 -0.000 0.000 0.284 100 A C 0.153 177.755 177.584 0.029 0.000 0.948 100 A CA -0.463 51.604 52.037 0.051 0.000 1.007 100 A CB 0.610 19.646 19.000 0.060 0.000 1.232 100 A HN 0.212 nan 8.150 nan 0.000 0.530 101 L N 0.559 121.767 121.223 -0.024 0.000 2.371 101 L HA 0.558 4.898 4.340 -0.000 0.000 0.272 101 L C -0.512 176.357 176.870 -0.002 0.000 1.124 101 L CA 0.180 55.001 54.840 -0.031 0.000 0.816 101 L CB 1.038 42.966 42.059 -0.218 0.000 1.129 101 L HN 0.207 nan 8.230 nan 0.000 0.448 102 D N 5.766 126.200 120.400 0.056 0.000 2.462 102 D HA 0.360 5.000 4.640 -0.000 0.000 0.249 102 D C -1.754 174.596 176.300 0.082 0.000 1.117 102 D CA -2.078 51.955 54.000 0.055 0.000 0.900 102 D CB 1.168 42.002 40.800 0.056 0.000 1.039 102 D HN 0.335 nan 8.370 nan 0.000 0.516 103 P HA -0.205 nan 4.420 nan 0.000 0.220 103 P C 0.564 177.884 177.300 0.033 0.000 1.142 103 P CA 1.103 64.213 63.100 0.017 0.000 0.801 103 P CB 0.470 32.163 31.700 -0.012 0.000 0.764 104 E N -2.177 118.058 120.200 0.058 0.000 2.340 104 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 104 E C 1.810 178.475 176.600 0.109 0.000 0.996 104 E CA 0.078 56.513 56.400 0.059 0.000 0.869 104 E CB -0.299 29.429 29.700 0.046 0.000 0.835 104 E HN 0.259 nan 8.360 nan 0.000 0.493 105 Y N 1.096 121.394 120.300 -0.005 0.000 2.337 105 Y HA 0.042 4.592 4.550 -0.000 0.000 0.293 105 Y C 2.044 177.930 175.900 -0.023 0.000 1.123 105 Y CA 0.984 59.083 58.100 -0.002 0.000 1.201 105 Y CB -0.236 38.232 38.460 0.013 0.000 1.011 105 Y HN -0.032 nan 8.280 nan 0.000 0.545 106 A N 1.005 123.819 122.820 -0.011 0.000 1.898 106 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 106 A C 2.374 179.869 177.584 -0.148 0.000 1.181 106 A CA 2.542 54.497 52.037 -0.136 0.000 0.620 106 A CB -1.271 17.719 19.000 -0.017 0.000 0.819 106 A HN 0.444 nan 8.150 nan 0.000 0.442 107 K N 0.516 120.875 120.400 -0.068 0.000 2.074 107 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 107 K C 1.874 178.425 176.600 -0.081 0.000 1.048 107 K CA 2.020 58.272 56.287 -0.057 0.000 0.926 107 K CB -0.809 31.679 32.500 -0.019 0.000 0.713 107 K HN 0.638 nan 8.250 nan 0.000 0.444 108 K N -0.052 120.292 120.400 -0.093 0.000 2.486 108 K HA 0.198 4.518 4.320 -0.000 0.000 0.194 108 K C 1.821 178.324 176.600 -0.162 0.000 1.033 108 K CA 0.716 56.949 56.287 -0.090 0.000 1.004 108 K CB 0.030 32.510 32.500 -0.032 0.000 0.798 108 K HN 0.395 nan 8.250 nan 0.000 0.495 109 L N -1.530 119.525 121.223 -0.279 0.000 2.408 109 L HA 0.163 4.503 4.340 -0.000 0.000 0.215 109 L C 1.563 178.276 176.870 -0.262 0.000 1.081 109 L CA 0.808 55.401 54.840 -0.412 0.000 0.840 109 L CB 0.194 41.807 42.059 -0.744 0.000 1.002 109 L HN 0.351 nan 8.230 nan 0.000 0.468 110 G N -0.597 108.097 108.800 -0.177 0.000 3.033 110 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.208 110 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.208 110 G C 0.227 175.078 174.900 -0.081 0.000 1.006 110 G CA -0.208 44.832 45.100 -0.100 0.000 0.808 110 G HN -0.041 nan 8.290 nan 0.000 0.499 111 V N 2.289 122.142 119.914 -0.101 0.000 2.644 111 V HA 0.279 4.399 4.120 -0.000 0.000 0.305 111 V C 0.432 176.502 176.094 -0.039 0.000 1.053 111 V CA 0.847 63.111 62.300 -0.061 0.000 1.186 111 V CB 1.251 33.041 31.823 -0.054 0.000 0.895 111 V HN 0.378 nan 8.190 nan 0.000 0.490 112 D N 3.806 124.192 120.400 -0.024 0.000 2.524 112 D HA 0.157 4.797 4.640 -0.000 0.000 0.222 112 D C 1.510 177.805 176.300 -0.008 0.000 1.142 112 D CA 0.230 54.220 54.000 -0.017 0.000 0.973 112 D CB 0.895 41.686 40.800 -0.014 0.000 1.025 112 D HN 0.772 nan 8.370 nan 0.000 0.519 113 T N 0.319 114.868 114.554 -0.009 0.000 2.653 113 T HA -0.282 4.067 4.350 -0.000 0.000 0.268 113 T C 1.207 175.905 174.700 -0.003 0.000 1.035 113 T CA 1.582 63.680 62.100 -0.003 0.000 1.154 113 T CB -0.350 68.513 68.868 -0.009 0.000 0.862 113 T HN 0.235 nan 8.240 nan 0.000 0.441 114 D N 1.313 121.709 120.400 -0.007 0.000 2.265 114 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 114 D C 2.126 178.424 176.300 -0.003 0.000 0.977 114 D CA 1.212 55.208 54.000 -0.006 0.000 0.871 114 D CB -0.273 40.522 40.800 -0.008 0.000 0.925 114 D HN 0.452 nan 8.370 nan 0.000 0.485 115 S N -0.463 115.236 115.700 -0.001 0.000 2.486 115 S HA 0.116 4.586 4.470 -0.000 0.000 0.220 115 S C 0.857 175.463 174.600 0.009 0.000 1.011 115 S CA -0.383 57.818 58.200 0.002 0.000 0.921 115 S CB 0.274 63.473 63.200 -0.001 0.000 0.785 115 S HN 0.248 nan 8.310 nan 0.000 0.517 116 L N 3.661 124.893 121.223 0.016 0.000 2.562 116 L HA 0.137 4.477 4.340 -0.000 0.000 0.271 116 L C -0.725 176.169 176.870 0.039 0.000 1.167 116 L CA 0.073 54.936 54.840 0.037 0.000 0.917 116 L CB 0.244 42.337 42.059 0.056 0.000 1.187 116 L HN 0.232 nan 8.230 nan 0.000 0.482 117 L N 6.594 127.846 121.223 0.048 0.000 2.385 117 L HA 0.199 4.538 4.340 -0.000 0.000 0.281 117 L C -0.263 176.651 176.870 0.072 0.000 1.106 117 L CA -0.277 54.590 54.840 0.045 0.000 0.856 117 L CB 1.048 43.130 42.059 0.039 0.000 1.186 117 L HN 0.347 nan 8.230 nan 0.000 0.453 118 V N 3.244 123.180 119.914 0.037 0.000 2.326 118 V HA 0.210 4.330 4.120 -0.000 0.000 0.281 118 V C 0.249 176.352 176.094 0.014 0.000 1.015 118 V CA -0.194 62.114 62.300 0.015 0.000 0.823 118 V CB 1.728 33.503 31.823 -0.079 0.000 1.009 118 V HN 0.812 nan 8.190 nan 0.000 0.436 119 S N 4.527 120.258 115.700 0.051 0.000 2.565 119 S HA 0.545 5.015 4.470 -0.000 0.000 0.290 119 S C -0.417 174.218 174.600 0.059 0.000 1.150 119 S CA -0.512 57.717 58.200 0.049 0.000 1.058 119 S CB 1.394 64.630 63.200 0.060 0.000 1.032 119 S HN 0.760 nan 8.310 nan 0.000 0.510 120 Q N 3.465 123.300 119.800 0.059 0.000 2.798 120 Q HA 0.313 4.653 4.340 -0.000 0.000 0.250 120 Q C -2.404 173.658 176.000 0.103 0.000 1.006 120 Q CA -1.898 53.966 55.803 0.102 0.000 0.759 120 Q CB 1.301 30.098 28.738 0.097 0.000 1.201 120 Q HN 0.579 nan 8.270 nan 0.000 0.486 121 P HA -0.119 nan 4.420 nan 0.000 0.260 121 P C -0.023 177.319 177.300 0.069 0.000 1.172 121 P CA 0.248 63.390 63.100 0.070 0.000 0.760 121 P CB 1.012 32.751 31.700 0.064 0.000 0.773 122 D N 1.196 121.629 120.400 0.055 0.000 2.182 122 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 122 D C 1.201 177.525 176.300 0.040 0.000 0.986 122 D CA 1.620 55.649 54.000 0.048 0.000 0.847 122 D CB 0.394 41.215 40.800 0.036 0.000 0.942 122 D HN 0.617 nan 8.370 nan 0.000 0.467 123 T N -6.056 108.519 114.554 0.036 0.000 2.630 123 T HA 0.467 4.817 4.350 -0.000 0.000 0.300 123 T C 1.196 175.913 174.700 0.029 0.000 1.261 123 T CA -0.198 61.919 62.100 0.028 0.000 1.060 123 T CB 0.959 69.840 68.868 0.023 0.000 1.670 123 T HN -0.153 nan 8.240 nan 0.000 0.473 124 G N -0.202 108.612 108.800 0.024 0.000 2.426 124 G HA2 0.122 4.082 3.960 -0.000 0.000 0.214 124 G HA3 0.122 4.082 3.960 -0.000 0.000 0.214 124 G C 0.622 175.539 174.900 0.027 0.000 1.156 124 G CA 0.131 45.247 45.100 0.026 0.000 0.802 124 G HN 0.712 nan 8.290 nan 0.000 0.534 125 E N -0.151 120.061 120.200 0.021 0.000 2.379 125 E HA 0.235 4.584 4.350 -0.000 0.000 0.209 125 E C 1.271 177.885 176.600 0.023 0.000 1.284 125 E CA 0.078 56.489 56.400 0.019 0.000 1.333 125 E CB 0.491 30.198 29.700 0.013 0.000 1.307 125 E HN 0.642 nan 8.360 nan 0.000 0.441 126 Q N -1.040 118.780 119.800 0.032 0.000 2.546 126 Q HA 0.232 4.572 4.340 -0.000 0.000 0.226 126 Q C 1.699 177.726 176.000 0.044 0.000 0.769 126 Q CA 0.591 56.414 55.803 0.034 0.000 0.954 126 Q CB -0.123 28.635 28.738 0.034 0.000 1.319 126 Q HN 0.268 nan 8.270 nan 0.000 0.534 127 A N 0.992 123.845 122.820 0.055 0.000 2.019 127 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 127 A C 1.765 179.398 177.584 0.080 0.000 1.164 127 A CA 0.987 53.067 52.037 0.071 0.000 0.644 127 A CB -0.419 18.632 19.000 0.086 0.000 0.805 127 A HN 0.427 nan 8.150 nan 0.000 0.449 128 L N -1.410 119.857 121.223 0.074 0.000 2.162 128 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 128 L C 3.110 180.011 176.870 0.051 0.000 1.086 128 L CA 1.105 55.992 54.840 0.078 0.000 0.778 128 L CB -0.667 41.424 42.059 0.053 0.000 0.928 128 L HN 0.552 nan 8.230 nan 0.000 0.446 129 E N 0.973 121.195 120.200 0.038 0.000 2.028 129 E HA -0.152 4.197 4.350 -0.000 0.000 0.190 129 E C 1.948 178.564 176.600 0.027 0.000 0.984 129 E CA 1.314 57.730 56.400 0.027 0.000 0.800 129 E CB -0.769 28.944 29.700 0.022 0.000 0.758 129 E HN 0.469 nan 8.360 nan 0.000 0.448 130 I N 0.675 121.263 120.570 0.031 0.000 2.361 130 I HA -0.178 3.991 4.170 -0.000 0.000 0.251 130 I C 2.971 179.104 176.117 0.027 0.000 1.133 130 I CA 0.933 62.250 61.300 0.028 0.000 1.413 130 I CB -0.232 37.788 38.000 0.034 0.000 1.073 130 I HN 0.424 nan 8.210 nan 0.000 0.424 131 A N 0.911 123.751 122.820 0.034 0.000 1.828 131 A HA -0.307 4.013 4.320 -0.000 0.000 0.215 131 A C 2.205 179.801 177.584 0.020 0.000 1.203 131 A CA 2.181 54.234 52.037 0.026 0.000 0.614 131 A CB -0.993 18.037 19.000 0.049 0.000 0.844 131 A HN 0.510 nan 8.150 nan 0.000 0.445 132 D N -0.628 119.788 120.400 0.028 0.000 2.103 132 D HA -0.238 4.402 4.640 -0.000 0.000 0.190 132 D C 1.980 178.289 176.300 0.014 0.000 0.997 132 D CA 2.019 56.031 54.000 0.020 0.000 0.833 132 D CB -0.322 40.490 40.800 0.019 0.000 0.961 132 D HN 0.417 nan 8.370 nan 0.000 0.447 133 M N 0.124 119.732 119.600 0.015 0.000 2.260 133 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 133 M C 2.222 178.528 176.300 0.010 0.000 1.066 133 M CA 0.950 56.257 55.300 0.012 0.000 1.082 133 M CB 0.069 32.677 32.600 0.013 0.000 1.388 133 M HN 0.148 nan 8.290 nan 0.000 0.419 134 L N -1.027 120.202 121.223 0.010 0.000 2.477 134 L HA -0.036 4.304 4.340 -0.000 0.000 0.220 134 L C 1.693 178.564 176.870 0.003 0.000 1.106 134 L CA 0.015 54.859 54.840 0.007 0.000 0.851 134 L CB 0.243 42.307 42.059 0.009 0.000 0.994 134 L HN 0.118 nan 8.230 nan 0.000 0.462 135 V N -0.504 119.412 119.914 0.003 0.000 2.426 135 V HA -0.104 4.016 4.120 -0.000 0.000 0.242 135 V C 2.305 178.401 176.094 0.003 0.000 1.036 135 V CA 1.043 63.343 62.300 0.000 0.000 1.044 135 V CB -0.396 31.429 31.823 0.002 0.000 0.688 135 V HN 0.376 nan 8.190 nan 0.000 0.462 136 R N 1.107 121.611 120.500 0.006 0.000 2.249 136 R HA -0.151 4.189 4.340 -0.000 0.000 0.230 136 R C 2.513 178.816 176.300 0.005 0.000 1.121 136 R CA 1.498 57.602 56.100 0.006 0.000 0.997 136 R CB -0.468 29.837 30.300 0.007 0.000 0.867 136 R HN 0.721 nan 8.270 nan 0.000 0.465 137 S N -0.457 115.245 115.700 0.004 0.000 2.348 137 S HA -0.065 4.405 4.470 -0.000 0.000 0.221 137 S C 1.634 176.235 174.600 0.001 0.000 1.033 137 S CA 1.094 59.296 58.200 0.003 0.000 1.010 137 S CB -0.269 62.933 63.200 0.002 0.000 0.891 137 S HN 0.472 nan 8.310 nan 0.000 0.442 138 G N 0.391 109.191 108.800 0.000 0.000 2.130 138 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.216 138 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.216 138 G C 0.647 175.545 174.900 -0.003 0.000 0.999 138 G CA 0.312 45.411 45.100 -0.001 0.000 0.686 138 G HN 1.276 nan 8.290 nan 0.000 0.515 139 A N -0.543 122.275 122.820 -0.003 0.000 2.044 139 A HA 0.637 4.957 4.320 -0.000 0.000 0.213 139 A C 1.824 179.404 177.584 -0.006 0.000 1.169 139 A CA 1.039 53.073 52.037 -0.004 0.000 0.724 139 A CB 0.006 19.005 19.000 -0.002 0.000 0.840 139 A HN 0.436 nan 8.150 nan 0.000 0.463 140 L N -0.458 120.760 121.223 -0.009 0.000 2.356 140 L HA 0.165 4.505 4.340 -0.000 0.000 0.165 140 L C 0.859 177.720 176.870 -0.017 0.000 0.926 140 L CA 1.139 55.971 54.840 -0.013 0.000 1.088 140 L CB -0.540 41.508 42.059 -0.019 0.000 1.518 140 L HN 0.315 nan 8.230 nan 0.000 0.470 141 D N -2.365 118.021 120.400 -0.024 0.000 1.861 141 D HA 0.284 4.924 4.640 -0.000 0.000 0.637 141 D C -0.494 175.784 176.300 -0.038 0.000 0.769 141 D CA -0.008 53.977 54.000 -0.026 0.000 1.136 141 D CB 1.412 42.199 40.800 -0.023 0.000 1.415 141 D HN 0.311 nan 8.370 nan 0.000 0.465 142 I N 1.474 122.015 120.570 -0.049 0.000 2.702 142 I HA 0.380 4.549 4.170 -0.000 0.000 0.287 142 I C -1.977 174.082 176.117 -0.097 0.000 1.342 142 I CA -0.678 60.578 61.300 -0.075 0.000 1.063 142 I CB 1.646 39.600 38.000 -0.076 0.000 1.331 142 I HN -0.152 nan 8.210 nan 0.000 0.427 143 I N 8.364 128.853 120.570 -0.134 0.000 2.406 143 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 143 I C -1.304 174.645 176.117 -0.280 0.000 0.999 143 I CA -0.598 60.602 61.300 -0.166 0.000 1.124 143 I CB 1.611 39.529 38.000 -0.137 0.000 1.289 143 I HN 0.314 nan 8.210 nan 0.000 0.441 144 V N 8.125 127.839 119.914 -0.335 0.000 2.513 144 V HA 0.464 4.583 4.120 -0.000 0.000 0.299 144 V C -0.347 175.475 176.094 -0.454 0.000 1.035 144 V CA -0.563 61.435 62.300 -0.503 0.000 0.889 144 V CB 1.646 32.995 31.823 -0.791 0.000 0.988 144 V HN 0.476 nan 8.190 nan 0.000 0.440 145 I N 3.185 123.521 120.570 -0.389 0.000 2.389 145 I HA 0.381 4.551 4.170 -0.000 0.000 0.288 145 I C -0.218 175.898 176.117 -0.001 0.000 0.999 145 I CA -0.166 61.053 61.300 -0.135 0.000 1.129 145 I CB 1.558 39.502 38.000 -0.092 0.000 1.288 145 I HN 0.484 nan 8.210 nan 0.000 0.444 146 D N 5.162 125.661 120.400 0.166 0.000 2.365 146 D HA 0.354 4.994 4.640 -0.000 0.000 0.237 146 D C -0.446 175.943 176.300 0.149 0.000 1.190 146 D CA 0.636 54.762 54.000 0.210 0.000 0.867 146 D CB 0.493 41.532 40.800 0.398 0.000 1.050 146 D HN 0.501 nan 8.370 nan 0.000 0.491 147 S N 1.543 117.322 115.700 0.132 0.000 2.994 147 S HA -0.127 4.343 4.470 -0.000 0.000 0.848 147 S C 0.975 175.649 174.600 0.122 0.000 0.929 147 S CA -0.126 58.141 58.200 0.113 0.000 1.388 147 S CB -0.349 62.897 63.200 0.076 0.000 1.001 147 S HN 0.339 nan 8.310 nan 0.000 0.347 148 V N 2.851 122.841 119.914 0.126 0.000 3.541 148 V HA 0.047 4.167 4.120 -0.000 0.000 0.267 148 V C 1.925 178.046 176.094 0.046 0.000 1.213 148 V CA 1.651 64.008 62.300 0.094 0.000 1.149 148 V CB -0.086 31.768 31.823 0.052 0.000 0.822 148 V HN 1.008 nan 8.190 nan 0.000 0.462 149 A N -0.270 122.579 122.820 0.049 0.000 2.220 149 A HA 0.544 4.863 4.320 -0.000 0.000 0.211 149 A C 1.755 179.352 177.584 0.021 0.000 1.176 149 A CA 0.863 52.918 52.037 0.029 0.000 0.834 149 A CB 0.060 19.079 19.000 0.031 0.000 0.868 149 A HN 0.493 nan 8.150 nan 0.000 0.488 150 A N -0.357 122.477 122.820 0.024 0.000 2.637 150 A HA 0.534 4.854 4.320 -0.000 0.000 0.293 150 A C 0.012 177.600 177.584 0.007 0.000 1.216 150 A CA -0.153 51.888 52.037 0.005 0.000 0.956 150 A CB 0.045 19.036 19.000 -0.015 0.000 1.174 150 A HN 0.175 nan 8.150 nan 0.000 0.525 151 L N 2.254 123.489 121.223 0.021 0.000 2.657 151 L HA 0.195 4.535 4.340 -0.000 0.000 0.239 151 L C 0.405 177.284 176.870 0.015 0.000 1.215 151 L CA -0.054 54.801 54.840 0.026 0.000 1.161 151 L CB -0.355 41.728 42.059 0.041 0.000 1.436 151 L HN 0.336 nan 8.230 nan 0.000 0.414 152 V N 0.717 120.637 119.914 0.010 0.000 2.585 152 V HA 0.292 4.411 4.120 -0.000 0.000 0.296 152 V C -2.107 173.993 176.094 0.010 0.000 1.035 152 V CA -1.628 60.677 62.300 0.008 0.000 1.084 152 V CB -0.057 31.770 31.823 0.007 0.000 0.953 152 V HN 0.366 nan 8.190 nan 0.000 0.483 153 P HA 0.151 nan 4.420 nan 0.000 0.265 153 P C 0.784 178.089 177.300 0.009 0.000 1.193 153 P CA -0.088 63.017 63.100 0.007 0.000 0.765 153 P CB 0.488 32.190 31.700 0.004 0.000 0.823 154 R N 3.779 124.285 120.500 0.010 0.000 2.159 154 R HA -0.316 4.024 4.340 -0.000 0.000 0.249 154 R C 1.918 178.223 176.300 0.009 0.000 1.136 154 R CA 2.506 58.613 56.100 0.011 0.000 0.951 154 R CB -0.997 29.309 30.300 0.011 0.000 0.876 154 R HN 0.571 nan 8.270 nan 0.000 0.440 155 A N 0.767 123.592 122.820 0.007 0.000 1.859 155 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 155 A C 2.068 179.656 177.584 0.007 0.000 1.209 155 A CA 2.052 54.093 52.037 0.006 0.000 0.639 155 A CB -0.986 18.017 19.000 0.005 0.000 0.835 155 A HN 0.670 nan 8.150 nan 0.000 0.450 156 E N -0.499 119.705 120.200 0.006 0.000 2.070 156 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 156 E C 1.768 178.373 176.600 0.008 0.000 1.004 156 E CA 1.517 57.921 56.400 0.007 0.000 0.805 156 E CB -0.278 29.425 29.700 0.006 0.000 0.744 156 E HN 0.702 nan 8.360 nan 0.000 0.451 157 I N -0.544 120.031 120.570 0.010 0.000 3.369 157 I HA -0.137 4.033 4.170 -0.000 0.000 0.288 157 I C 0.680 176.804 176.117 0.011 0.000 1.321 157 I CA 0.804 62.111 61.300 0.011 0.000 1.358 157 I CB 0.007 38.016 38.000 0.014 0.000 1.038 157 I HN 0.152 nan 8.210 nan 0.000 0.516 158 E N 0.057 120.263 120.200 0.009 0.000 3.339 158 E HA 0.598 4.948 4.350 -0.000 0.000 0.226 158 E C 0.267 176.871 176.600 0.007 0.000 1.165 158 E CA -0.171 56.234 56.400 0.009 0.000 0.883 158 E CB 0.367 30.072 29.700 0.008 0.000 3.249 158 E HN 0.279 nan 8.360 nan 0.000 0.568 167 G N 0.098 108.899 108.800 0.001 0.000 3.768 167 G HA2 0.260 4.220 3.960 -0.000 0.000 0.214 167 G HA3 0.260 4.220 3.960 -0.000 0.000 0.214 167 G C 1.179 176.078 174.900 -0.000 0.000 1.058 167 G CA 1.143 46.243 45.100 0.000 0.000 0.890 167 G HN 2.058 nan 8.290 nan 0.000 0.393 168 L N 0.888 122.111 121.223 -0.000 0.000 2.331 168 L HA -0.329 4.011 4.340 -0.000 0.000 0.245 168 L C 2.614 179.482 176.870 -0.004 0.000 1.126 168 L CA 4.473 59.312 54.840 -0.001 0.000 0.834 168 L CB -1.977 40.083 42.059 0.000 0.000 0.982 168 L HN 0.655 nan 8.230 nan 0.000 0.432 169 Q N -1.619 118.179 119.800 -0.003 0.000 2.061 169 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 169 Q C 2.470 178.462 176.000 -0.013 0.000 0.984 169 Q CA 2.612 58.410 55.803 -0.007 0.000 0.846 169 Q CB -0.355 28.381 28.738 -0.004 0.000 0.902 169 Q HN 0.966 nan 8.270 nan 0.000 0.421 170 A N 0.435 123.250 122.820 -0.007 0.000 1.902 170 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 170 A C 2.050 179.629 177.584 -0.007 0.000 1.181 170 A CA 1.452 53.486 52.037 -0.005 0.000 0.623 170 A CB -0.526 18.477 19.000 0.005 0.000 0.818 170 A HN 0.316 nan 8.150 nan 0.000 0.443 171 R N -0.598 119.899 120.500 -0.006 0.000 2.081 171 R HA -0.078 4.261 4.340 -0.000 0.000 0.235 171 R C 2.102 178.392 176.300 -0.017 0.000 1.131 171 R CA 1.456 57.552 56.100 -0.006 0.000 0.960 171 R CB -0.471 29.827 30.300 -0.004 0.000 0.856 171 R HN 0.558 nan 8.270 nan 0.000 0.436 172 L N 0.034 121.245 121.223 -0.019 0.000 1.989 172 L HA -0.277 4.063 4.340 -0.000 0.000 0.211 172 L C 2.643 179.485 176.870 -0.047 0.000 1.071 172 L CA 1.346 56.171 54.840 -0.024 0.000 0.749 172 L CB -0.442 41.607 42.059 -0.016 0.000 0.890 172 L HN 0.270 nan 8.230 nan 0.000 0.431 173 M N -0.703 118.861 119.600 -0.061 0.000 2.067 173 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 173 M C 2.560 178.781 176.300 -0.132 0.000 1.069 173 M CA 1.604 56.837 55.300 -0.112 0.000 1.117 173 M CB -1.165 31.364 32.600 -0.117 0.000 1.334 173 M HN 0.180 nan 8.290 nan 0.000 0.407 174 S N 0.640 116.300 115.700 -0.068 0.000 2.372 174 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 174 S C 1.815 176.354 174.600 -0.101 0.000 1.044 174 S CA 1.364 59.544 58.200 -0.033 0.000 1.050 174 S CB -0.382 62.835 63.200 0.028 0.000 0.901 174 S HN 0.498 nan 8.310 nan 0.000 0.447 175 Q N 0.863 120.618 119.800 -0.076 0.000 1.742 175 Q HA 0.027 4.367 4.340 -0.000 0.000 0.336 175 Q C 2.629 178.553 176.000 -0.125 0.000 0.966 175 Q CA 0.936 56.694 55.803 -0.074 0.000 0.893 175 Q CB -0.660 28.054 28.738 -0.039 0.000 0.927 175 Q HN 0.495 nan 8.270 nan 0.000 0.417 176 A N 1.043 123.809 122.820 -0.089 0.000 1.984 176 A HA -0.256 4.064 4.320 -0.000 0.000 0.224 176 A C 1.993 179.495 177.584 -0.137 0.000 1.256 176 A CA 2.060 54.050 52.037 -0.079 0.000 0.679 176 A CB -0.916 18.062 19.000 -0.037 0.000 0.829 176 A HN 0.403 nan 8.150 nan 0.000 0.483 177 L N -0.929 120.142 121.223 -0.252 0.000 2.551 177 L HA 0.043 4.383 4.340 -0.000 0.000 0.228 177 L C 2.165 178.606 176.870 -0.715 0.000 1.153 177 L CA 1.852 56.451 54.840 -0.402 0.000 0.851 177 L CB -0.522 41.243 42.059 -0.489 0.000 0.959 177 L HN 0.551 nan 8.230 nan 0.000 0.451 178 R N -0.998 119.168 120.500 -0.557 0.000 2.175 178 R HA -0.020 4.320 4.340 -0.000 0.000 0.202 178 R C 2.146 178.382 176.300 -0.106 0.000 1.018 178 R CA 0.466 56.343 56.100 -0.372 0.000 1.029 178 R CB -0.016 30.207 30.300 -0.127 0.000 0.959 178 R HN 0.252 nan 8.270 nan 0.000 0.480 179 K N 0.348 120.689 120.400 -0.098 0.000 2.228 179 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 179 K C 1.896 178.483 176.600 -0.022 0.000 1.051 179 K CA 0.984 57.249 56.287 -0.036 0.000 0.960 179 K CB 0.101 32.583 32.500 -0.031 0.000 0.743 179 K HN 0.188 nan 8.250 nan 0.000 0.458 180 M N -0.254 119.322 119.600 -0.039 0.000 2.447 180 M HA -0.068 4.412 4.480 -0.000 0.000 0.266 180 M C 1.854 178.169 176.300 0.024 0.000 1.120 180 M CA 1.118 56.419 55.300 0.002 0.000 1.166 180 M CB 0.204 32.821 32.600 0.028 0.000 1.349 180 M HN -0.027 nan 8.290 nan 0.000 0.463 181 T N -0.177 114.386 114.554 0.015 0.000 2.996 181 T HA -0.053 4.296 4.350 -0.000 0.000 0.271 181 T C 1.378 176.128 174.700 0.084 0.000 1.126 181 T CA 1.563 63.717 62.100 0.089 0.000 1.103 181 T CB -0.450 68.537 68.868 0.198 0.000 0.870 181 T HN 0.667 nan 8.240 nan 0.000 0.528 182 G N -0.508 108.326 108.800 0.057 0.000 2.539 182 G HA2 0.286 4.246 3.960 -0.000 0.000 0.215 182 G HA3 0.286 4.246 3.960 -0.000 0.000 0.215 182 G C 1.545 176.466 174.900 0.035 0.000 1.141 182 G CA 0.591 45.721 45.100 0.049 0.000 0.806 182 G HN 0.542 nan 8.290 nan 0.000 0.533 183 A N -0.001 122.836 122.820 0.029 0.000 2.169 183 A HA 0.451 4.771 4.320 -0.000 0.000 0.210 183 A C 2.140 179.736 177.584 0.021 0.000 1.168 183 A CA 0.091 52.141 52.037 0.021 0.000 0.813 183 A CB -0.057 18.952 19.000 0.016 0.000 0.861 183 A HN 0.272 nan 8.150 nan 0.000 0.481 184 L N -0.371 120.869 121.223 0.028 0.000 2.179 184 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 184 L C 2.950 179.835 176.870 0.025 0.000 1.096 184 L CA 1.187 56.042 54.840 0.025 0.000 0.779 184 L CB -0.622 41.458 42.059 0.036 0.000 0.922 184 L HN 0.592 nan 8.230 nan 0.000 0.443 185 N N -0.031 118.689 118.700 0.033 0.000 2.250 185 N HA -0.136 4.604 4.740 -0.000 0.000 0.181 185 N C 1.513 177.036 175.510 0.022 0.000 1.017 185 N CA 1.273 54.342 53.050 0.031 0.000 0.866 185 N CB -0.676 37.835 38.487 0.040 0.000 0.985 185 N HN 0.362 nan 8.380 nan 0.000 0.429 186 N N -0.197 118.515 118.700 0.020 0.000 2.413 186 N HA 0.090 4.830 4.740 -0.000 0.000 0.207 186 N C 0.635 176.151 175.510 0.010 0.000 1.206 186 N CA 0.717 53.776 53.050 0.015 0.000 0.832 186 N CB 0.484 38.979 38.487 0.014 0.000 1.037 186 N HN 0.608 nan 8.380 nan 0.000 0.467 187 S N -3.746 111.960 115.700 0.009 0.000 2.648 187 S HA 0.230 4.700 4.470 -0.000 0.000 0.270 187 S C 1.245 175.847 174.600 0.002 0.000 1.034 187 S CA 0.069 58.272 58.200 0.005 0.000 1.376 187 S CB 0.001 63.203 63.200 0.004 0.000 1.227 187 S HN 0.177 nan 8.310 nan 0.000 0.676 188 G N 1.757 110.560 108.800 0.005 0.000 2.203 188 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.263 188 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.263 188 G C 0.022 174.919 174.900 -0.005 0.000 1.012 188 G CA 0.474 45.575 45.100 0.001 0.000 0.749 188 G HN 0.740 nan 8.290 nan 0.000 0.512 189 T N 1.373 115.924 114.554 -0.005 0.000 2.729 189 T HA 0.501 4.850 4.350 -0.000 0.000 0.296 189 T C 0.752 175.441 174.700 -0.018 0.000 0.928 189 T CA 0.586 62.676 62.100 -0.015 0.000 1.045 189 T CB 1.390 70.248 68.868 -0.016 0.000 0.902 189 T HN 0.809 nan 8.240 nan 0.000 0.500 190 T N 1.171 115.707 114.554 -0.031 0.000 2.845 190 T HA 0.678 5.028 4.350 -0.000 0.000 0.288 190 T C -0.141 174.516 174.700 -0.073 0.000 0.980 190 T CA -0.861 61.218 62.100 -0.034 0.000 1.071 190 T CB 0.900 69.748 68.868 -0.033 0.000 0.941 190 T HN 0.642 nan 8.240 nan 0.000 0.487 191 A N 4.627 127.400 122.820 -0.078 0.000 2.350 191 A HA 0.783 5.103 4.320 -0.000 0.000 0.324 191 A C -0.387 177.076 177.584 -0.202 0.000 1.118 191 A CA -0.993 50.932 52.037 -0.188 0.000 0.783 191 A CB 0.812 19.690 19.000 -0.203 0.000 1.236 191 A HN 0.935 nan 8.150 nan 0.000 0.457 192 I N 1.594 121.967 120.570 -0.328 0.000 2.406 192 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 192 I C -1.426 174.480 176.117 -0.352 0.000 0.999 192 I CA -0.212 60.948 61.300 -0.233 0.000 1.124 192 I CB 1.581 39.462 38.000 -0.199 0.000 1.289 192 I HN 0.583 nan 8.210 nan 0.000 0.441 193 F N 6.944 126.879 119.950 -0.025 0.000 2.359 193 F HA 0.446 4.973 4.527 -0.000 0.000 0.370 193 F C 0.544 176.350 175.800 0.010 0.000 1.077 193 F CA -0.479 57.518 58.000 -0.006 0.000 1.136 193 F CB 0.623 39.634 39.000 0.018 0.000 1.387 193 F HN 0.198 nan 8.300 nan 0.000 0.468 194 I N 2.491 123.139 120.570 0.130 0.000 2.872 194 I HA -0.053 4.117 4.170 -0.000 0.000 0.291 194 I C 0.004 176.215 176.117 0.156 0.000 1.216 194 I CA 0.525 61.891 61.300 0.111 0.000 1.424 194 I CB 0.441 38.485 38.000 0.073 0.000 1.351 194 I HN 0.506 nan 8.210 nan 0.000 0.592 195 N N 3.027 121.816 118.700 0.149 0.000 2.425 195 N HA 0.173 4.913 4.740 -0.000 0.000 0.289 195 N C -0.994 174.605 175.510 0.148 0.000 1.074 195 N CA -0.539 52.604 53.050 0.156 0.000 0.905 195 N CB 1.547 40.157 38.487 0.204 0.000 1.586 195 N HN 0.357 nan 8.380 nan 0.000 0.490 196 Q N 2.385 122.250 119.800 0.108 0.000 3.122 196 Q HA 0.219 4.558 4.340 -0.000 0.000 0.360 196 Q C 0.210 176.255 176.000 0.076 0.000 1.300 196 Q CA -0.221 55.636 55.803 0.090 0.000 0.982 196 Q CB -0.112 28.666 28.738 0.067 0.000 1.534 196 Q HN 0.663 nan 8.270 nan 0.000 0.474 197 L N 0.490 121.768 121.223 0.092 0.000 4.631 197 L HA 0.232 4.571 4.340 -0.000 0.000 0.307 197 L C 0.931 177.818 176.870 0.028 0.000 1.515 197 L CA 1.551 56.416 54.840 0.042 0.000 1.093 197 L CB -2.323 39.749 42.059 0.022 0.000 1.475 197 L HN 0.753 nan 8.230 nan 0.000 0.395 212 T N 2.682 117.238 114.554 0.004 0.000 2.348 212 T HA 0.063 4.413 4.350 -0.000 0.000 0.523 212 T C 1.061 175.760 174.700 -0.002 0.000 0.831 212 T CA 2.388 64.491 62.100 0.004 0.000 2.766 212 T CB -1.170 67.700 68.868 0.003 0.000 1.696 212 T HN 1.587 nan 8.240 nan 0.000 0.448 213 G N 2.318 111.116 108.800 -0.003 0.000 1.937 213 G HA2 0.138 4.098 3.960 -0.000 0.000 0.075 213 G HA3 0.138 4.098 3.960 -0.000 0.000 0.075 213 G C 0.877 175.763 174.900 -0.024 0.000 2.264 213 G CA 0.123 45.212 45.100 -0.019 0.000 1.288 213 G HN 1.247 nan 8.290 nan 0.000 0.396 214 G N 0.675 109.460 108.800 -0.026 0.000 3.186 214 G HA2 0.329 4.289 3.960 -0.000 0.000 0.214 214 G HA3 0.329 4.289 3.960 -0.000 0.000 0.214 214 G C 0.938 175.855 174.900 0.029 0.000 1.222 214 G CA 1.272 46.360 45.100 -0.021 0.000 0.921 214 G HN 0.653 nan 8.290 nan 0.000 0.504 215 K N 0.059 120.490 120.400 0.051 0.000 2.745 215 K HA 0.556 4.876 4.320 -0.000 0.000 0.223 215 K C 1.302 178.016 176.600 0.189 0.000 1.057 215 K CA 0.576 56.928 56.287 0.109 0.000 1.217 215 K CB -0.058 32.490 32.500 0.081 0.000 0.993 215 K HN 0.115 nan 8.250 nan 0.000 0.478 216 A N -0.532 122.400 122.820 0.187 0.000 1.703 216 A HA 0.099 4.419 4.320 -0.000 0.000 0.211 216 A C 1.233 179.014 177.584 0.329 0.000 1.773 216 A CA 0.132 52.337 52.037 0.282 0.000 1.186 216 A CB -0.664 18.463 19.000 0.211 0.000 1.117 216 A HN 0.262 nan 8.150 nan 0.000 0.501 217 L N 1.273 122.586 121.223 0.150 0.000 2.051 217 L HA -0.221 4.119 4.340 -0.000 0.000 0.214 217 L C 2.179 179.124 176.870 0.125 0.000 1.076 217 L CA 3.078 57.963 54.840 0.074 0.000 0.758 217 L CB -0.513 41.479 42.059 -0.112 0.000 0.890 217 L HN 0.531 nan 8.230 nan 0.000 0.433 218 K N -1.040 119.415 120.400 0.091 0.000 2.015 218 K HA -0.273 4.047 4.320 -0.000 0.000 0.216 218 K C 1.989 178.548 176.600 -0.069 0.000 1.052 218 K CA 2.639 58.917 56.287 -0.015 0.000 0.937 218 K CB -0.482 31.966 32.500 -0.087 0.000 0.719 218 K HN 0.377 nan 8.250 nan 0.000 0.446 219 F N -0.799 119.151 119.950 -0.000 0.000 2.234 219 F HA -0.053 4.474 4.527 -0.000 0.000 0.296 219 F C 2.060 177.788 175.800 -0.120 0.000 1.089 219 F CA 0.774 58.730 58.000 -0.073 0.000 1.343 219 F CB -0.355 38.565 39.000 -0.132 0.000 1.040 219 F HN 0.068 nan 8.300 nan 0.000 0.498 220 Y N 0.564 120.974 120.300 0.182 0.000 2.224 220 Y HA -0.002 4.548 4.550 -0.000 0.000 0.289 220 Y C 1.853 177.803 175.900 0.083 0.000 1.146 220 Y CA 0.143 58.306 58.100 0.106 0.000 1.182 220 Y CB -0.988 37.507 38.460 0.059 0.000 0.983 220 Y HN -0.077 nan 8.280 nan 0.000 0.524 221 A N -0.702 122.234 122.820 0.193 0.000 2.448 221 A HA 0.201 4.520 4.320 -0.000 0.000 0.239 221 A C 1.343 178.974 177.584 0.079 0.000 1.080 221 A CA 0.650 52.769 52.037 0.136 0.000 0.779 221 A CB 0.148 19.211 19.000 0.106 0.000 1.026 221 A HN 0.328 nan 8.150 nan 0.000 0.499 222 S N -0.599 115.143 115.700 0.069 0.000 2.620 222 S HA 0.170 4.640 4.470 -0.000 0.000 0.234 222 S C 0.457 175.062 174.600 0.008 0.000 1.064 222 S CA 0.395 58.616 58.200 0.035 0.000 0.920 222 S CB 0.148 63.372 63.200 0.040 0.000 0.826 222 S HN 0.521 nan 8.310 nan 0.000 0.557 223 V N 2.272 122.197 119.914 0.019 0.000 2.483 223 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 223 V C -0.407 175.695 176.094 0.013 0.000 1.035 223 V CA -0.513 61.786 62.300 -0.001 0.000 0.896 223 V CB 1.522 33.343 31.823 -0.003 0.000 0.986 223 V HN 0.201 nan 8.190 nan 0.000 0.447 224 R N 4.185 124.680 120.500 -0.007 0.000 2.521 224 R HA 0.573 4.912 4.340 -0.000 0.000 0.295 224 R C -1.409 174.853 176.300 -0.064 0.000 1.183 224 R CA -0.417 55.689 56.100 0.011 0.000 0.957 224 R CB 1.308 31.648 30.300 0.067 0.000 1.171 224 R HN 0.623 nan 8.270 nan 0.000 0.494 225 L N 1.954 123.099 121.223 -0.130 0.000 2.325 225 L HA 0.415 4.755 4.340 -0.000 0.000 0.279 225 L C -0.068 176.486 176.870 -0.526 0.000 1.054 225 L CA -0.618 54.099 54.840 -0.206 0.000 0.804 225 L CB 1.201 43.193 42.059 -0.112 0.000 1.200 225 L HN 0.443 nan 8.230 nan 0.000 0.436 226 D N 2.847 122.948 120.400 -0.498 0.000 2.414 226 D HA 0.367 5.007 4.640 -0.000 0.000 0.232 226 D C -1.201 174.930 176.300 -0.283 0.000 1.070 226 D CA -0.312 53.268 54.000 -0.700 0.000 0.839 226 D CB 1.826 42.451 40.800 -0.292 0.000 1.079 226 D HN 0.117 nan 8.370 nan 0.000 0.521 227 V N 5.409 125.186 119.914 -0.229 0.000 2.378 227 V HA 0.532 4.652 4.120 -0.000 0.000 0.288 227 V C 0.242 176.300 176.094 -0.060 0.000 1.016 227 V CA -0.738 61.497 62.300 -0.110 0.000 0.840 227 V CB 1.240 33.020 31.823 -0.072 0.000 0.994 227 V HN 0.404 nan 8.190 nan 0.000 0.431 228 R N 2.688 123.150 120.500 -0.064 0.000 2.686 228 R HA 0.833 5.173 4.340 -0.000 0.000 0.286 228 R C 0.034 176.290 176.300 -0.073 0.000 0.969 228 R CA -0.824 55.253 56.100 -0.038 0.000 0.898 228 R CB 1.622 31.917 30.300 -0.009 0.000 1.183 228 R HN 0.726 nan 8.270 nan 0.000 0.456 229 R N 1.979 122.447 120.500 -0.053 0.000 2.539 229 R HA 0.405 4.745 4.340 -0.000 0.000 0.275 229 R C 0.375 176.643 176.300 -0.053 0.000 1.077 229 R CA 0.218 56.278 56.100 -0.067 0.000 1.097 229 R CB -0.429 29.849 30.300 -0.037 0.000 1.018 229 R HN 0.777 nan 8.270 nan 0.000 0.483 230 I N -0.499 120.034 120.570 -0.062 0.000 4.716 230 I HA 0.287 4.456 4.170 -0.000 0.000 0.240 230 I C 0.883 176.986 176.117 -0.023 0.000 1.006 230 I CA -0.331 60.945 61.300 -0.041 0.000 1.875 230 I CB 0.119 38.088 38.000 -0.052 0.000 1.537 230 I HN 0.748 nan 8.210 nan 0.000 0.461 231 E N 1.439 121.624 120.200 -0.025 0.000 2.227 231 E HA 0.243 4.592 4.350 -0.000 0.000 0.268 231 E C -0.811 175.789 176.600 -0.001 0.000 0.990 231 E CA -0.498 55.898 56.400 -0.006 0.000 0.856 231 E CB 1.377 31.076 29.700 -0.002 0.000 1.159 231 E HN 0.339 nan 8.360 nan 0.000 0.401 232 T N 2.379 116.946 114.554 0.023 0.000 3.477 232 T HA 0.187 4.537 4.350 -0.000 0.000 0.347 232 T C 0.357 175.094 174.700 0.062 0.000 1.567 232 T CA -0.772 61.360 62.100 0.053 0.000 1.169 232 T CB -0.164 68.751 68.868 0.078 0.000 1.196 232 T HN 0.356 nan 8.240 nan 0.000 0.768 233 L N 2.058 123.304 121.223 0.038 0.000 3.374 233 L HA 0.057 4.397 4.340 -0.000 0.000 0.354 233 L C 0.521 177.428 176.870 0.062 0.000 0.900 233 L CA 1.252 56.115 54.840 0.040 0.000 0.918 233 L CB -1.359 40.716 42.059 0.027 0.000 1.487 233 L HN 0.839 nan 8.230 nan 0.000 0.578 234 K N 2.675 123.102 120.400 0.045 0.000 2.323 234 K HA 0.698 5.018 4.320 -0.000 0.000 0.259 234 K C 0.172 176.793 176.600 0.035 0.000 0.947 234 K CA -0.073 56.240 56.287 0.043 0.000 0.819 234 K CB 1.274 33.796 32.500 0.036 0.000 1.109 234 K HN 0.580 nan 8.250 nan 0.000 0.429 235 D N -0.092 120.329 120.400 0.035 0.000 3.007 235 D HA 0.177 4.816 4.640 -0.000 0.000 0.345 235 D C 0.533 176.849 176.300 0.025 0.000 1.445 235 D CA 1.134 55.151 54.000 0.028 0.000 0.940 235 D CB 0.298 41.115 40.800 0.028 0.000 1.707 235 D HN 0.873 nan 8.370 nan 0.000 0.377 236 G N -0.833 107.982 108.800 0.026 0.000 3.019 236 G HA2 0.326 4.286 3.960 -0.000 0.000 0.125 236 G HA3 0.326 4.286 3.960 -0.000 0.000 0.125 236 G C 1.321 176.232 174.900 0.018 0.000 1.193 236 G CA 0.716 45.829 45.100 0.021 0.000 1.432 236 G HN 0.056 nan 8.290 nan 0.000 0.687 237 T N -0.586 113.979 114.554 0.019 0.000 2.792 237 T HA 0.174 4.524 4.350 -0.000 0.000 0.268 237 T C 1.155 175.858 174.700 0.004 0.000 1.059 237 T CA 2.729 64.837 62.100 0.012 0.000 1.136 237 T CB -0.411 68.467 68.868 0.015 0.000 0.846 237 T HN 0.541 nan 8.240 nan 0.000 0.489 238 D N -2.086 118.319 120.400 0.008 0.000 5.401 238 D HA 0.306 4.945 4.640 -0.000 0.000 0.318 238 D C -1.063 175.248 176.300 0.018 0.000 1.925 238 D CA 0.274 54.273 54.000 -0.002 0.000 0.907 238 D CB -0.431 40.353 40.800 -0.026 0.000 2.306 238 D HN 0.449 nan 8.370 nan 0.000 0.583 239 A N 1.740 124.575 122.820 0.025 0.000 2.466 239 A HA 0.536 4.856 4.320 -0.000 0.000 0.291 239 A C 0.877 178.569 177.584 0.180 0.000 1.234 239 A CA -0.290 51.801 52.037 0.090 0.000 0.752 239 A CB 0.657 19.717 19.000 0.100 0.000 1.153 239 A HN 0.368 nan 8.150 nan 0.000 0.458 240 V N 0.889 120.918 119.914 0.192 0.000 2.809 240 V HA 0.372 4.492 4.120 -0.000 0.000 0.256 240 V C 0.931 177.284 176.094 0.431 0.000 1.080 240 V CA 1.732 64.202 62.300 0.284 0.000 1.102 240 V CB -0.882 31.031 31.823 0.151 0.000 0.705 240 V HN 0.961 nan 8.190 nan 0.000 0.475 241 G N -0.883 108.050 108.800 0.222 0.000 3.107 241 G HA2 0.608 4.568 3.960 -0.000 0.000 0.233 241 G HA3 0.608 4.568 3.960 -0.000 0.000 0.233 241 G C -1.569 173.193 174.900 -0.230 0.000 1.168 241 G CA -0.606 44.413 45.100 -0.135 0.000 0.801 241 G HN 0.259 nan 8.290 nan 0.000 0.605 242 N N -0.596 117.981 118.700 -0.204 0.000 2.647 242 N HA 0.246 4.985 4.740 -0.000 0.000 0.259 242 N C -1.583 173.853 175.510 -0.124 0.000 1.098 242 N CA -0.659 52.303 53.050 -0.147 0.000 0.984 242 N CB 2.793 41.153 38.487 -0.211 0.000 1.683 242 N HN 0.585 nan 8.380 nan 0.000 0.501 243 R N 1.007 121.448 120.500 -0.099 0.000 2.205 243 R HA 0.389 4.729 4.340 -0.000 0.000 0.342 243 R C -0.764 175.418 176.300 -0.195 0.000 1.058 243 R CA 0.026 56.052 56.100 -0.125 0.000 0.904 243 R CB 0.162 30.419 30.300 -0.072 0.000 1.089 243 R HN 0.318 nan 8.270 nan 0.000 0.471 244 T N 5.490 119.827 114.554 -0.363 0.000 2.771 244 T HA 0.341 4.691 4.350 -0.000 0.000 0.291 244 T C -0.484 173.949 174.700 -0.443 0.000 0.954 244 T CA -0.566 61.255 62.100 -0.465 0.000 1.045 244 T CB 0.546 68.935 68.868 -0.798 0.000 0.917 244 T HN 0.562 nan 8.240 nan 0.000 0.484 245 R N 1.606 121.957 120.500 -0.249 0.000 2.643 245 R HA 0.851 5.191 4.340 -0.000 0.000 0.272 245 R C -1.322 174.892 176.300 -0.145 0.000 0.995 245 R CA -0.966 55.033 56.100 -0.169 0.000 1.032 245 R CB 0.631 30.890 30.300 -0.068 0.000 1.126 245 R HN 0.328 nan 8.270 nan 0.000 0.505 246 V N 0.742 120.612 119.914 -0.074 0.000 2.655 246 V HA 0.393 4.513 4.120 -0.000 0.000 0.301 246 V C -1.011 175.083 176.094 -0.001 0.000 1.082 246 V CA -0.774 61.505 62.300 -0.036 0.000 0.899 246 V CB 1.843 33.682 31.823 0.026 0.000 1.014 246 V HN 0.764 nan 8.190 nan 0.000 0.429 247 K N 3.697 124.091 120.400 -0.011 0.000 2.394 247 K HA 0.632 4.951 4.320 -0.000 0.000 0.260 247 K C -0.906 175.700 176.600 0.011 0.000 0.967 247 K CA -0.534 55.767 56.287 0.024 0.000 0.855 247 K CB 1.985 34.515 32.500 0.050 0.000 1.101 247 K HN 0.495 nan 8.250 nan 0.000 0.433 248 V N 7.639 127.562 119.914 0.016 0.000 2.313 248 V HA 0.044 4.164 4.120 -0.000 0.000 0.252 248 V C 0.812 176.889 176.094 -0.028 0.000 1.112 248 V CA -0.062 62.226 62.300 -0.020 0.000 0.984 248 V CB 0.563 32.368 31.823 -0.030 0.000 1.157 248 V HN 0.721 nan 8.190 nan 0.000 0.493 249 V N 3.288 123.204 119.914 0.005 0.000 3.217 249 V HA 0.305 4.425 4.120 -0.000 0.000 0.264 249 V C 0.809 176.792 176.094 -0.184 0.000 1.135 249 V CA 0.929 63.247 62.300 0.030 0.000 1.142 249 V CB -0.712 31.208 31.823 0.161 0.000 0.754 249 V HN 0.759 nan 8.190 nan 0.000 0.484 250 K N 1.281 121.580 120.400 -0.168 0.000 2.588 250 K HA 0.378 4.698 4.320 -0.000 0.000 0.250 250 K C -1.657 174.853 176.600 -0.149 0.000 0.972 250 K CA -0.390 55.778 56.287 -0.197 0.000 0.821 250 K CB 1.265 33.697 32.500 -0.114 0.000 1.249 250 K HN 0.242 nan 8.250 nan 0.000 0.442 251 N N 4.177 122.771 118.700 -0.176 0.000 2.640 251 N HA 0.144 4.884 4.740 -0.000 0.000 0.262 251 N C -0.781 174.673 175.510 -0.092 0.000 1.174 251 N CA -0.366 52.618 53.050 -0.111 0.000 0.791 251 N CB 1.132 39.553 38.487 -0.111 0.000 1.279 251 N HN 0.494 nan 8.380 nan 0.000 0.535 252 K N 2.095 122.461 120.400 -0.057 0.000 2.665 252 K HA 0.200 4.520 4.320 -0.000 0.000 0.214 252 K C 0.494 177.083 176.600 -0.018 0.000 1.032 252 K CA 0.174 56.440 56.287 -0.035 0.000 1.198 252 K CB 0.261 32.753 32.500 -0.013 0.000 0.941 252 K HN 0.338 nan 8.250 nan 0.000 0.491 253 V N -1.726 118.174 119.914 -0.023 0.000 3.411 253 V HA 0.102 4.222 4.120 -0.000 0.000 0.287 253 V C 0.051 176.136 176.094 -0.014 0.000 1.543 253 V CA -0.220 62.073 62.300 -0.011 0.000 1.028 253 V CB 0.973 32.791 31.823 -0.008 0.000 0.840 253 V HN 0.226 nan 8.190 nan 0.000 0.435 254 S N 0.587 116.272 115.700 -0.026 0.000 2.597 254 S HA 0.444 4.913 4.470 -0.000 0.000 0.274 254 S C -3.195 171.381 174.600 -0.040 0.000 1.132 254 S CA -0.719 57.468 58.200 -0.021 0.000 0.835 254 S CB 2.025 65.217 63.200 -0.013 0.000 1.092 254 S HN 0.012 nan 8.310 nan 0.000 0.457 255 P HA 0.174 nan 4.420 nan 0.000 0.264 255 P C -2.568 174.685 177.300 -0.079 0.000 1.173 255 P CA -0.334 62.746 63.100 -0.033 0.000 0.761 255 P CB -0.410 31.297 31.700 0.011 0.000 0.794 256 P HA 0.302 nan 4.420 nan 0.000 0.325 256 P C -0.158 177.016 177.300 -0.210 0.000 1.298 256 P CA -0.561 62.328 63.100 -0.352 0.000 0.771 256 P CB 0.547 31.789 31.700 -0.763 0.000 1.389 257 F N -4.268 115.681 119.950 -0.001 0.000 3.034 257 F HA -0.205 4.322 4.527 -0.000 0.000 0.286 257 F C 0.739 176.539 175.800 -0.001 0.000 0.804 257 F CA 0.743 58.741 58.000 -0.003 0.000 1.161 257 F CB -2.443 36.551 39.000 -0.010 0.000 1.317 257 F HN 0.174 nan 8.300 nan 0.000 0.453 258 K N 0.260 120.723 120.400 0.106 0.000 2.102 258 K HA 0.599 4.919 4.320 -0.000 0.000 0.244 258 K C 0.175 176.821 176.600 0.077 0.000 1.021 258 K CA -0.537 55.801 56.287 0.086 0.000 0.913 258 K CB 0.898 33.434 32.500 0.060 0.000 1.062 258 K HN 0.207 nan 8.250 nan 0.000 0.485 259 Q N -0.286 119.559 119.800 0.075 0.000 2.331 259 Q HA 0.541 4.881 4.340 -0.000 0.000 0.272 259 Q C -1.724 174.323 176.000 0.079 0.000 1.062 259 Q CA -0.612 55.232 55.803 0.068 0.000 0.806 259 Q CB 2.440 31.216 28.738 0.063 0.000 1.312 259 Q HN 0.675 nan 8.270 nan 0.000 0.431 260 A N 2.264 125.132 122.820 0.081 0.000 2.414 260 A HA 0.712 5.032 4.320 -0.000 0.000 0.306 260 A C -1.203 176.442 177.584 0.103 0.000 1.054 260 A CA -0.547 51.555 52.037 0.109 0.000 0.724 260 A CB 1.597 20.678 19.000 0.135 0.000 1.267 260 A HN 0.694 nan 8.150 nan 0.000 0.418 261 E N 0.071 120.328 120.200 0.096 0.000 2.235 261 E HA 0.794 5.144 4.350 -0.000 0.000 0.265 261 E C -1.174 175.500 176.600 0.124 0.000 0.940 261 E CA -0.387 56.022 56.400 0.015 0.000 0.819 261 E CB 2.022 31.725 29.700 0.005 0.000 1.206 261 E HN 0.718 nan 8.360 nan 0.000 0.409 262 F N -1.088 118.851 119.950 -0.018 0.000 2.807 262 F HA 0.424 4.951 4.527 -0.000 0.000 0.316 262 F C -1.721 174.058 175.800 -0.035 0.000 1.162 262 F CA -1.193 56.789 58.000 -0.030 0.000 0.910 262 F CB 0.840 39.815 39.000 -0.041 0.000 1.314 262 F HN 0.181 nan 8.300 nan 0.000 0.454 263 D N 1.686 122.285 120.400 0.332 0.000 2.217 263 D HA 0.633 5.273 4.640 -0.000 0.000 0.248 263 D C -0.628 175.852 176.300 0.299 0.000 1.008 263 D CA -0.028 54.078 54.000 0.177 0.000 0.914 263 D CB 2.660 43.511 40.800 0.085 0.000 1.182 263 D HN 0.596 nan 8.370 nan 0.000 0.451 264 I N 2.187 122.833 120.570 0.127 0.000 2.540 264 I HA 0.046 4.216 4.170 -0.000 0.000 0.280 264 I C -0.825 175.282 176.117 -0.017 0.000 1.083 264 I CA -0.628 60.747 61.300 0.126 0.000 1.080 264 I CB 1.437 39.522 38.000 0.141 0.000 1.205 264 I HN 0.029 nan 8.210 nan 0.000 0.459 265 L N 5.810 127.051 121.223 0.030 0.000 2.410 265 L HA 0.208 4.548 4.340 -0.000 0.000 0.273 265 L C 0.011 176.910 176.870 0.048 0.000 1.152 265 L CA -0.030 54.817 54.840 0.012 0.000 0.855 265 L CB -0.379 41.724 42.059 0.073 0.000 1.129 265 L HN 0.379 nan 8.230 nan 0.000 0.463 266 Y N 2.256 122.610 120.300 0.090 0.000 2.969 266 Y HA 0.114 4.664 4.550 -0.000 0.000 0.339 266 Y C 1.681 177.646 175.900 0.109 0.000 1.272 266 Y CA 1.786 59.929 58.100 0.072 0.000 1.577 266 Y CB -0.010 38.467 38.460 0.028 0.000 1.234 266 Y HN 0.915 nan 8.280 nan 0.000 0.590 267 G N 2.046 111.022 108.800 0.292 0.000 2.623 267 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.241 267 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.241 267 G C 1.234 176.315 174.900 0.301 0.000 1.114 267 G CA 1.177 46.462 45.100 0.309 0.000 0.682 267 G HN 0.627 nan 8.290 nan 0.000 0.524 268 Q N -0.009 119.921 119.800 0.216 0.000 2.137 268 Q HA 0.417 4.757 4.340 -0.000 0.000 0.198 268 Q C 1.661 177.730 176.000 0.115 0.000 0.960 268 Q CA 1.648 57.532 55.803 0.136 0.000 0.847 268 Q CB 0.014 28.814 28.738 0.103 0.000 0.915 268 Q HN 1.844 nan 8.270 nan 0.000 0.448 269 G N -0.164 108.740 108.800 0.174 0.000 2.483 269 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.521 269 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.521 269 G C -0.868 174.152 174.900 0.201 0.000 1.278 269 G CA -0.813 44.386 45.100 0.167 0.000 0.965 269 G HN 0.130 nan 8.290 nan 0.000 0.504 270 I N 1.180 121.899 120.570 0.248 0.000 2.668 270 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 270 I C 1.342 177.431 176.117 -0.046 0.000 1.168 270 I CA 0.472 61.794 61.300 0.037 0.000 1.424 270 I CB 1.211 39.010 38.000 -0.335 0.000 1.377 270 I HN 0.485 nan 8.210 nan 0.000 0.560 271 S N 6.952 122.659 115.700 0.010 0.000 2.503 271 S HA 0.075 4.544 4.470 -0.000 0.000 0.317 271 S C 1.277 175.832 174.600 -0.076 0.000 1.162 271 S CA -0.329 57.863 58.200 -0.014 0.000 1.124 271 S CB -0.045 63.168 63.200 0.022 0.000 1.207 271 S HN 0.662 nan 8.310 nan 0.000 0.538 272 R N 3.731 124.165 120.500 -0.111 0.000 2.070 272 R HA -0.115 4.225 4.340 -0.000 0.000 0.227 272 R C 1.653 177.899 176.300 -0.091 0.000 1.147 272 R CA 2.135 58.155 56.100 -0.133 0.000 0.924 272 R CB -0.416 29.806 30.300 -0.131 0.000 0.827 272 R HN 0.605 nan 8.270 nan 0.000 0.431 273 E N -0.156 120.001 120.200 -0.072 0.000 2.055 273 E HA -0.212 4.137 4.350 -0.000 0.000 0.209 273 E C 1.893 178.451 176.600 -0.070 0.000 1.036 273 E CA 1.858 58.219 56.400 -0.065 0.000 0.849 273 E CB -0.916 28.756 29.700 -0.047 0.000 0.767 273 E HN 0.648 nan 8.360 nan 0.000 0.461 274 G N 0.041 108.805 108.800 -0.059 0.000 2.547 274 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.221 274 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.221 274 G C 1.754 176.621 174.900 -0.054 0.000 1.140 274 G CA 1.436 46.498 45.100 -0.063 0.000 0.760 274 G HN 0.262 nan 8.290 nan 0.000 0.583 275 S N 0.457 116.132 115.700 -0.041 0.000 2.354 275 S HA -0.078 4.392 4.470 -0.000 0.000 0.219 275 S C 2.257 176.837 174.600 -0.034 0.000 1.035 275 S CA 1.043 59.227 58.200 -0.027 0.000 1.037 275 S CB -0.375 62.792 63.200 -0.055 0.000 0.956 275 S HN 0.177 nan 8.310 nan 0.000 0.428 276 L N 1.384 122.573 121.223 -0.055 0.000 2.151 276 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 276 L C 2.040 178.885 176.870 -0.041 0.000 1.084 276 L CA 1.642 56.449 54.840 -0.055 0.000 0.764 276 L CB -1.615 40.393 42.059 -0.086 0.000 0.891 276 L HN 0.379 nan 8.230 nan 0.000 0.435 277 I N -0.445 120.082 120.570 -0.073 0.000 2.130 277 I HA -0.254 3.916 4.170 -0.000 0.000 0.232 277 I C 2.262 178.358 176.117 -0.035 0.000 1.064 277 I CA 1.234 62.475 61.300 -0.098 0.000 1.338 277 I CB -0.581 37.267 38.000 -0.254 0.000 1.084 277 I HN 0.242 nan 8.210 nan 0.000 0.404 278 D N 0.917 121.292 120.400 -0.043 0.000 2.116 278 D HA -0.276 4.364 4.640 -0.000 0.000 0.193 278 D C 2.022 178.343 176.300 0.036 0.000 0.998 278 D CA 1.698 55.700 54.000 0.004 0.000 0.836 278 D CB -0.325 40.478 40.800 0.005 0.000 0.951 278 D HN 0.268 nan 8.370 nan 0.000 0.449 279 M N 1.193 120.818 119.600 0.042 0.000 2.175 279 M HA 0.013 4.492 4.480 -0.000 0.000 0.264 279 M C 1.976 178.363 176.300 0.146 0.000 1.063 279 M CA 1.696 57.045 55.300 0.082 0.000 1.119 279 M CB -0.457 32.180 32.600 0.062 0.000 1.377 279 M HN -0.025 nan 8.290 nan 0.000 0.415 280 G N -1.136 107.740 108.800 0.127 0.000 2.650 280 G HA2 0.066 4.025 3.960 -0.000 0.000 0.214 280 G HA3 0.066 4.025 3.960 -0.000 0.000 0.214 280 G C 1.192 176.250 174.900 0.264 0.000 1.136 280 G CA 0.849 46.081 45.100 0.221 0.000 0.789 280 G HN 0.533 nan 8.290 nan 0.000 0.536 281 V N -2.773 117.242 119.914 0.168 0.000 3.085 281 V HA 0.295 4.415 4.120 -0.000 0.000 0.245 281 V C 1.826 177.965 176.094 0.074 0.000 1.114 281 V CA 0.886 63.271 62.300 0.141 0.000 1.108 281 V CB -0.166 31.739 31.823 0.135 0.000 0.798 281 V HN 0.218 nan 8.190 nan 0.000 0.471 282 E N -0.231 119.996 120.200 0.044 0.000 2.533 282 E HA -0.072 4.278 4.350 -0.000 0.000 0.203 282 E C 1.095 177.609 176.600 -0.144 0.000 1.101 282 E CA 0.927 57.286 56.400 -0.068 0.000 0.894 282 E CB -0.256 29.400 29.700 -0.073 0.000 0.843 282 E HN 0.866 nan 8.360 nan 0.000 0.552 283 H N -2.799 116.271 119.070 -0.001 0.000 3.726 283 H HA 0.197 4.753 4.556 -0.000 0.000 0.262 283 H C 0.709 175.889 175.328 -0.245 0.000 1.181 283 H CA 0.176 56.178 56.048 -0.077 0.000 1.143 283 H CB 1.576 31.344 29.762 0.011 0.000 1.627 283 H HN 0.187 nan 8.280 nan 0.000 0.750 284 G N 0.488 109.269 108.800 -0.032 0.000 2.132 284 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.234 284 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.234 284 G C 0.452 175.285 174.900 -0.111 0.000 0.989 284 G CA 0.478 45.514 45.100 -0.106 0.000 0.676 284 G HN 0.406 nan 8.290 nan 0.000 0.522 285 F N -0.066 119.967 119.950 0.139 0.000 2.619 285 F HA 0.479 5.006 4.527 -0.000 0.000 0.293 285 F C 1.406 177.363 175.800 0.262 0.000 1.119 285 F CA 0.264 58.376 58.000 0.186 0.000 1.445 285 F CB 0.489 39.611 39.000 0.205 0.000 1.119 285 F HN 0.130 nan 8.300 nan 0.000 0.573 286 I N 0.801 121.597 120.570 0.378 0.000 2.447 286 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 286 I C -0.279 175.973 176.117 0.225 0.000 1.023 286 I CA -0.942 60.557 61.300 0.332 0.000 1.083 286 I CB 1.360 39.538 38.000 0.296 0.000 1.245 286 I HN -0.171 nan 8.210 nan 0.000 0.434 287 R N 4.034 124.648 120.500 0.190 0.000 2.603 287 R HA 0.484 4.824 4.340 -0.000 0.000 0.231 287 R C 0.957 177.321 176.300 0.107 0.000 1.263 287 R CA -0.866 55.309 56.100 0.124 0.000 1.102 287 R CB 0.207 30.550 30.300 0.072 0.000 1.527 287 R HN 0.503 nan 8.270 nan 0.000 0.554 288 K N 0.373 120.803 120.400 0.051 0.000 3.999 288 K HA -0.416 3.904 4.320 -0.000 0.000 0.269 288 K C 0.562 177.139 176.600 -0.039 0.000 0.686 288 K CA 3.438 59.732 56.287 0.010 0.000 1.053 288 K CB -1.117 31.390 32.500 0.013 0.000 0.744 288 K HN 0.987 nan 8.250 nan 0.000 0.793 289 S N -1.102 114.529 115.700 -0.116 0.000 3.812 289 S HA -0.136 4.334 4.470 -0.000 0.000 0.341 289 S C 0.798 175.146 174.600 -0.420 0.000 1.057 289 S CA 2.014 59.955 58.200 -0.431 0.000 1.015 289 S CB -2.235 60.453 63.200 -0.854 0.000 0.893 289 S HN 0.878 nan 8.310 nan 0.000 0.476 290 G N 0.028 108.724 108.800 -0.173 0.000 2.552 290 G HA2 0.161 4.121 3.960 -0.000 0.000 0.216 290 G HA3 0.161 4.121 3.960 -0.000 0.000 0.216 290 G C 1.469 176.244 174.900 -0.207 0.000 1.240 290 G CA 1.872 46.898 45.100 -0.122 0.000 0.796 290 G HN 0.901 nan 8.290 nan 0.000 0.568 291 S N -1.066 114.516 115.700 -0.196 0.000 3.224 291 S HA 0.316 4.786 4.470 -0.000 0.000 0.171 291 S C -0.532 173.698 174.600 -0.615 0.000 0.846 291 S CA -0.677 57.267 58.200 -0.426 0.000 1.328 291 S CB -0.447 62.492 63.200 -0.436 0.000 0.614 291 S HN 0.410 nan 8.310 nan 0.000 0.578 292 W N 1.830 122.988 121.300 -0.236 0.000 2.489 292 W HA -0.180 4.480 4.660 -0.000 0.000 0.342 292 W C -1.032 175.273 176.519 -0.358 0.000 0.689 292 W CA 0.082 57.282 57.345 -0.240 0.000 0.592 292 W CB -1.216 28.159 29.460 -0.142 0.000 1.411 292 W HN 0.185 nan 8.180 nan 0.000 0.513 293 F N 3.195 123.206 119.950 0.101 0.000 2.309 293 F HA 0.305 4.832 4.527 -0.000 0.000 0.366 293 F C 1.226 177.094 175.800 0.113 0.000 1.104 293 F CA -0.888 57.162 58.000 0.083 0.000 1.179 293 F CB 0.230 39.239 39.000 0.016 0.000 1.437 293 F HN 0.144 nan 8.300 nan 0.000 0.528 294 T N -0.139 114.565 114.554 0.251 0.000 2.847 294 T HA 0.412 4.762 4.350 -0.000 0.000 0.279 294 T C -1.227 173.619 174.700 0.243 0.000 0.984 294 T CA -0.416 61.799 62.100 0.192 0.000 0.988 294 T CB 1.501 70.432 68.868 0.105 0.000 1.040 294 T HN 0.374 nan 8.240 nan 0.000 0.528 295 Y N 0.172 120.501 120.300 0.048 0.000 2.332 295 Y HA 0.341 4.891 4.550 -0.000 0.000 0.325 295 Y C 0.275 176.209 175.900 0.055 0.000 1.054 295 Y CA -1.173 56.963 58.100 0.060 0.000 1.119 295 Y CB 1.109 39.598 38.460 0.049 0.000 1.168 295 Y HN 1.118 nan 8.280 nan 0.000 0.439 296 E N 4.366 124.138 120.200 -0.713 0.000 2.257 296 E HA -0.285 4.065 4.350 -0.000 0.000 0.224 296 E C 1.073 177.497 176.600 -0.293 0.000 1.286 296 E CA 1.700 57.751 56.400 -0.582 0.000 0.716 296 E CB -1.061 28.075 29.700 -0.940 0.000 1.159 296 E HN 1.318 nan 8.360 nan 0.000 0.367 297 G N -0.465 108.238 108.800 -0.161 0.000 2.475 297 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.209 297 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.209 297 G C 0.040 174.911 174.900 -0.048 0.000 1.127 297 G CA 0.101 45.149 45.100 -0.088 0.000 0.681 297 G HN 0.594 nan 8.290 nan 0.000 0.517 298 E N 1.779 121.966 120.200 -0.020 0.000 2.280 298 E HA 0.595 4.945 4.350 -0.000 0.000 0.264 298 E C 0.142 176.765 176.600 0.037 0.000 1.064 298 E CA -0.617 55.797 56.400 0.023 0.000 0.900 298 E CB 0.503 30.249 29.700 0.077 0.000 1.123 298 E HN 0.684 nan 8.360 nan 0.000 0.418 299 Q N 0.812 120.620 119.800 0.013 0.000 2.245 299 Q HA 0.269 4.609 4.340 -0.000 0.000 0.256 299 Q C -0.237 175.630 176.000 -0.221 0.000 0.942 299 Q CA -0.802 55.022 55.803 0.034 0.000 0.896 299 Q CB 1.282 30.129 28.738 0.182 0.000 1.272 299 Q HN 0.439 nan 8.270 nan 0.000 0.442 300 L N 1.157 122.240 121.223 -0.233 0.000 2.585 300 L HA 0.427 4.767 4.340 -0.000 0.000 0.226 300 L C 0.733 177.398 176.870 -0.341 0.000 1.113 300 L CA 1.185 55.610 54.840 -0.691 0.000 0.876 300 L CB -0.095 41.797 42.059 -0.279 0.000 1.072 300 L HN 1.021 nan 8.230 nan 0.000 0.468 301 G N -0.563 108.221 108.800 -0.026 0.000 2.353 301 G HA2 0.013 3.973 3.960 -0.000 0.000 0.424 301 G HA3 0.013 3.973 3.960 -0.000 0.000 0.424 301 G C -1.356 173.409 174.900 -0.225 0.000 1.320 301 G CA -0.788 44.288 45.100 -0.039 0.000 0.995 301 G HN -0.021 nan 8.290 nan 0.000 0.580 302 Q N 0.116 119.583 119.800 -0.555 0.000 2.333 302 Q HA 0.559 4.899 4.340 -0.000 0.000 0.268 302 Q C 0.142 175.977 176.000 -0.275 0.000 1.007 302 Q CA 0.212 55.535 55.803 -0.799 0.000 0.810 302 Q CB 1.271 29.198 28.738 -1.352 0.000 1.264 302 Q HN 2.666 nan 8.270 nan 0.000 0.452 303 G N 3.676 112.441 108.800 -0.059 0.000 3.409 303 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 303 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 303 G C 0.091 175.176 174.900 0.309 0.000 1.017 303 G CA 0.029 45.208 45.100 0.132 0.000 0.854 303 G HN 0.816 nan 8.290 nan 0.000 0.508 304 K N 0.906 121.535 120.400 0.382 0.000 2.032 304 K HA -0.234 4.085 4.320 -0.000 0.000 0.218 304 K C 2.289 178.836 176.600 -0.089 0.000 1.054 304 K CA 2.304 58.527 56.287 -0.106 0.000 0.941 304 K CB -0.132 32.298 32.500 -0.117 0.000 0.720 304 K HN 0.597 nan 8.250 nan 0.000 0.449 305 E N 0.732 120.924 120.200 -0.013 0.000 2.086 305 E HA -0.240 4.110 4.350 -0.000 0.000 0.200 305 E C 1.870 178.471 176.600 0.002 0.000 1.012 305 E CA 1.254 57.650 56.400 -0.008 0.000 0.812 305 E CB -0.574 29.133 29.700 0.012 0.000 0.743 305 E HN 0.463 nan 8.360 nan 0.000 0.453 306 N N 0.580 119.290 118.700 0.018 0.000 2.069 306 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 306 N C 1.857 177.403 175.510 0.061 0.000 1.031 306 N CA 1.488 54.559 53.050 0.035 0.000 0.852 306 N CB -0.167 38.325 38.487 0.010 0.000 1.018 306 N HN 0.140 nan 8.380 nan 0.000 0.423 307 A N 1.698 124.534 122.820 0.027 0.000 1.969 307 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 307 A C 2.203 179.792 177.584 0.008 0.000 1.169 307 A CA 1.101 53.142 52.037 0.008 0.000 0.635 307 A CB -0.506 18.398 19.000 -0.159 0.000 0.810 307 A HN 0.294 nan 8.150 nan 0.000 0.445 308 R N -0.218 120.255 120.500 -0.045 0.000 2.120 308 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 308 R C 2.292 178.604 176.300 0.019 0.000 1.123 308 R CA 2.036 58.116 56.100 -0.033 0.000 0.975 308 R CB -0.384 29.891 30.300 -0.041 0.000 0.866 308 R HN 0.439 nan 8.270 nan 0.000 0.446 309 K N 0.518 120.947 120.400 0.049 0.000 2.031 309 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 309 K C 1.785 178.442 176.600 0.094 0.000 1.049 309 K CA 1.428 57.751 56.287 0.061 0.000 0.939 309 K CB -1.266 31.273 32.500 0.066 0.000 0.717 309 K HN 0.401 nan 8.250 nan 0.000 0.438 310 F N 0.871 120.815 119.950 -0.010 0.000 2.216 310 F HA -0.089 4.437 4.527 -0.000 0.000 0.300 310 F C 1.816 177.604 175.800 -0.019 0.000 1.085 310 F CA 1.070 59.071 58.000 0.001 0.000 1.326 310 F CB 0.063 39.079 39.000 0.027 0.000 1.027 310 F HN 0.088 nan 8.300 nan 0.000 0.497 311 L N 0.171 121.504 121.223 0.182 0.000 2.072 311 L HA -0.132 4.207 4.340 -0.000 0.000 0.205 311 L C 2.017 178.855 176.870 -0.052 0.000 1.079 311 L CA 1.294 56.164 54.840 0.050 0.000 0.752 311 L CB -1.290 40.786 42.059 0.029 0.000 0.906 311 L HN 0.256 nan 8.230 nan 0.000 0.436 312 L N -2.310 118.891 121.223 -0.037 0.000 2.650 312 L HA 0.256 4.595 4.340 -0.000 0.000 0.235 312 L C 1.672 178.498 176.870 -0.074 0.000 1.149 312 L CA 1.454 56.265 54.840 -0.050 0.000 0.887 312 L CB -2.004 40.039 42.059 -0.027 0.000 1.021 312 L HN 0.236 nan 8.230 nan 0.000 0.441 313 E N -0.454 119.670 120.200 -0.126 0.000 2.541 313 E HA 0.241 4.591 4.350 -0.000 0.000 0.219 313 E C 0.503 176.956 176.600 -0.246 0.000 0.922 313 E CA 0.079 56.381 56.400 -0.162 0.000 1.095 313 E CB -0.097 29.506 29.700 -0.162 0.000 1.112 313 E HN 0.509 nan 8.360 nan 0.000 0.516 314 N N 0.997 119.520 118.700 -0.294 0.000 2.723 314 N HA 0.060 4.800 4.740 -0.000 0.000 0.290 314 N C 0.967 176.378 175.510 -0.165 0.000 1.882 314 N CA 0.697 53.566 53.050 -0.303 0.000 0.851 314 N CB 1.116 39.255 38.487 -0.579 0.000 1.234 314 N HN 0.360 nan 8.380 nan 0.000 0.491 315 T N -1.581 112.903 114.554 -0.118 0.000 2.680 315 T HA -0.304 4.045 4.350 -0.000 0.000 0.268 315 T C 1.469 176.125 174.700 -0.074 0.000 1.033 315 T CA 1.829 63.878 62.100 -0.084 0.000 1.152 315 T CB -0.198 68.629 68.868 -0.068 0.000 0.859 315 T HN 0.428 nan 8.240 nan 0.000 0.452 316 D N 1.427 121.786 120.400 -0.069 0.000 2.092 316 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 316 D C 2.263 178.540 176.300 -0.039 0.000 0.994 316 D CA 1.412 55.384 54.000 -0.046 0.000 0.828 316 D CB -0.965 39.816 40.800 -0.032 0.000 0.963 316 D HN 0.434 nan 8.370 nan 0.000 0.450 317 V N 1.146 121.041 119.914 -0.031 0.000 2.515 317 V HA -0.110 4.010 4.120 -0.000 0.000 0.250 317 V C 2.662 178.696 176.094 -0.099 0.000 1.058 317 V CA 2.043 64.333 62.300 -0.017 0.000 1.064 317 V CB -0.621 31.267 31.823 0.107 0.000 0.675 317 V HN 0.370 nan 8.190 nan 0.000 0.461 318 A N 0.099 122.870 122.820 -0.082 0.000 1.877 318 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 318 A C 2.023 179.539 177.584 -0.114 0.000 1.186 318 A CA 2.023 54.000 52.037 -0.100 0.000 0.620 318 A CB -0.804 18.148 19.000 -0.079 0.000 0.822 318 A HN 0.607 nan 8.150 nan 0.000 0.443 319 N N -0.582 118.062 118.700 -0.092 0.000 2.512 319 N HA -0.092 4.647 4.740 -0.000 0.000 0.183 319 N C 1.493 176.943 175.510 -0.099 0.000 1.073 319 N CA 1.047 54.044 53.050 -0.088 0.000 0.911 319 N CB -0.094 38.353 38.487 -0.066 0.000 0.964 319 N HN 0.761 nan 8.380 nan 0.000 0.447 320 E N -0.186 119.948 120.200 -0.110 0.000 2.318 320 E HA 0.122 4.472 4.350 -0.000 0.000 0.193 320 E C 1.587 178.074 176.600 -0.189 0.000 0.998 320 E CA 0.246 56.583 56.400 -0.105 0.000 0.859 320 E CB 0.304 29.980 29.700 -0.040 0.000 0.812 320 E HN 0.295 nan 8.360 nan 0.000 0.492 321 I N 0.207 120.624 120.570 -0.255 0.000 3.035 321 I HA -0.042 4.128 4.170 -0.000 0.000 0.271 321 I C 2.253 178.193 176.117 -0.294 0.000 1.190 321 I CA 0.356 61.456 61.300 -0.333 0.000 1.472 321 I CB 0.067 37.869 38.000 -0.330 0.000 1.116 321 I HN 0.124 nan 8.210 nan 0.000 0.443 322 E N 1.994 122.072 120.200 -0.203 0.000 2.072 322 E HA -0.232 4.118 4.350 -0.000 0.000 0.190 322 E C 2.242 178.742 176.600 -0.167 0.000 0.982 322 E CA 1.005 57.309 56.400 -0.161 0.000 0.803 322 E CB 0.161 29.788 29.700 -0.122 0.000 0.755 322 E HN 0.244 nan 8.360 nan 0.000 0.453 323 K N 0.912 121.216 120.400 -0.160 0.000 1.965 323 K HA -0.228 4.092 4.320 -0.000 0.000 0.214 323 K C 2.507 178.996 176.600 -0.184 0.000 1.046 323 K CA 2.276 58.482 56.287 -0.135 0.000 0.944 323 K CB -0.518 31.921 32.500 -0.102 0.000 0.726 323 K HN 0.044 nan 8.250 nan 0.000 0.441 324 K N 1.500 121.744 120.400 -0.260 0.000 2.117 324 K HA -0.217 4.103 4.320 -0.000 0.000 0.215 324 K C 2.158 178.478 176.600 -0.466 0.000 1.053 324 K CA 2.398 58.459 56.287 -0.376 0.000 0.935 324 K CB -1.315 30.828 32.500 -0.596 0.000 0.719 324 K HN 0.456 nan 8.250 nan 0.000 0.460 325 I N -0.008 120.199 120.570 -0.605 0.000 2.163 325 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 325 I C 2.562 178.645 176.117 -0.056 0.000 1.081 325 I CA 1.395 62.551 61.300 -0.240 0.000 1.353 325 I CB -0.173 37.744 38.000 -0.139 0.000 1.054 325 I HN 0.304 nan 8.210 nan 0.000 0.407 326 K N 0.509 120.857 120.400 -0.087 0.000 2.585 326 K HA -0.184 4.136 4.320 -0.000 0.000 0.194 326 K C 1.690 178.272 176.600 -0.029 0.000 1.037 326 K CA 0.727 56.986 56.287 -0.046 0.000 0.964 326 K CB -0.052 32.415 32.500 -0.056 0.000 0.787 326 K HN 0.378 nan 8.250 nan 0.000 0.488 327 E N 0.074 120.260 120.200 -0.023 0.000 2.431 327 E HA -0.049 4.301 4.350 -0.000 0.000 0.200 327 E C 1.728 178.350 176.600 0.036 0.000 0.995 327 E CA 0.253 56.656 56.400 0.005 0.000 0.915 327 E CB 0.408 30.110 29.700 0.004 0.000 0.930 327 E HN 0.141 nan 8.360 nan 0.000 0.496 328 K N 0.433 120.870 120.400 0.060 0.000 2.356 328 K HA 0.239 4.559 4.320 -0.000 0.000 0.195 328 K C 0.717 177.298 176.600 -0.031 0.000 1.037 328 K CA 0.457 56.765 56.287 0.036 0.000 1.014 328 K CB 0.018 32.561 32.500 0.071 0.000 0.815 328 K HN 0.035 nan 8.250 nan 0.000 0.507 329 L N -0.047 121.161 121.223 -0.024 0.000 2.386 329 L HA 0.587 4.927 4.340 -0.000 0.000 0.271 329 L C 1.210 178.082 176.870 0.004 0.000 0.993 329 L CA -1.473 53.363 54.840 -0.007 0.000 0.819 329 L CB 2.057 44.117 42.059 0.002 0.000 1.294 329 L HN 0.278 nan 8.230 nan 0.000 0.414 330 G N 2.629 111.436 108.800 0.011 0.000 2.221 330 G HA2 0.271 4.231 3.960 -0.000 0.000 0.536 330 G HA3 0.271 4.231 3.960 -0.000 0.000 0.536 330 G C -0.059 174.842 174.900 0.002 0.000 1.308 330 G CA 0.059 45.163 45.100 0.008 0.000 1.227 330 G HN 0.639 nan 8.290 nan 0.000 0.674 331 I N -2.858 117.712 120.570 -0.001 0.000 1.566 331 I HA 0.012 4.182 4.170 -0.000 0.000 0.312 331 I C 0.136 176.247 176.117 -0.009 0.000 3.184 331 I CA -0.391 60.905 61.300 -0.007 0.000 1.052 331 I CB -0.276 37.716 38.000 -0.013 0.000 2.564 331 I HN 0.944 nan 8.210 nan 0.000 0.694 332 G N 2.781 111.574 108.800 -0.011 0.000 2.391 332 G HA2 0.719 4.679 3.960 -0.000 0.000 0.305 332 G HA3 0.719 4.679 3.960 -0.000 0.000 0.305 332 G C -0.013 174.878 174.900 -0.015 0.000 1.072 332 G CA 0.728 45.822 45.100 -0.011 0.000 1.016 332 G HN 1.053 nan 8.290 nan 0.000 0.418 333 A N 2.042 124.854 122.820 -0.014 0.000 4.367 333 A HA 0.672 4.992 4.320 -0.000 0.000 0.174 333 A C 1.125 178.700 177.584 -0.015 0.000 0.690 333 A CA 0.310 52.337 52.037 -0.017 0.000 0.856 333 A CB -0.090 18.896 19.000 -0.022 0.000 1.848 333 A HN 0.661 nan 8.150 nan 0.000 0.887 334 V N -1.227 118.676 119.914 -0.018 0.000 2.725 334 V HA 0.150 4.270 4.120 -0.000 0.000 0.247 334 V C 1.449 177.536 176.094 -0.013 0.000 1.058 334 V CA 1.822 64.111 62.300 -0.018 0.000 1.080 334 V CB 0.714 32.523 31.823 -0.024 0.000 0.713 334 V HN 0.682 nan 8.190 nan 0.000 0.465 335 V N -2.406 117.501 119.914 -0.011 0.000 4.905 335 V HA 0.132 4.251 4.120 -0.000 0.000 0.134 335 V C 2.183 178.276 176.094 -0.000 0.000 1.269 335 V CA 2.039 64.335 62.300 -0.006 0.000 1.048 335 V CB 0.031 31.849 31.823 -0.008 0.000 1.229 335 V HN 0.432 nan 8.190 nan 0.000 0.644 336 T N 1.209 115.764 114.554 0.001 0.000 3.054 336 T HA -0.432 3.918 4.350 -0.000 0.000 0.203 336 T C 2.076 176.783 174.700 0.011 0.000 1.452 336 T CA 4.732 66.838 62.100 0.009 0.000 1.052 336 T CB -1.551 67.322 68.868 0.008 0.000 0.890 336 T HN 2.436 nan 8.240 nan 0.000 0.529 337 A N -1.482 121.342 122.820 0.007 0.000 2.829 337 A HA 0.391 4.711 4.320 -0.000 0.000 0.267 337 A C 1.045 178.633 177.584 0.008 0.000 1.370 337 A CA 2.377 54.418 52.037 0.006 0.000 0.900 337 A CB -2.423 16.580 19.000 0.006 0.000 1.044 337 A HN 2.907 nan 8.150 nan 0.000 0.691 338 E N -2.971 117.235 120.200 0.010 0.000 3.939 338 E HA 0.766 5.115 4.350 -0.000 0.000 0.383 338 E C -0.750 175.857 176.600 0.012 0.000 1.054 338 E CA 1.043 57.449 56.400 0.010 0.000 0.820 338 E CB -0.413 29.293 29.700 0.009 0.000 1.254 338 E HN 2.411 nan 8.360 nan 0.000 0.517 339 A N 1.559 124.386 122.820 0.011 0.000 3.416 339 A HA 0.230 4.550 4.320 -0.000 0.000 0.198 339 A C -0.455 177.136 177.584 0.012 0.000 1.377 339 A CA 0.418 52.463 52.037 0.012 0.000 1.281 339 A CB -0.790 18.218 19.000 0.014 0.000 0.987 339 A HN 0.923 nan 8.150 nan 0.000 0.424 340 D N 2.511 122.918 120.400 0.012 0.000 2.422 340 D HA 0.454 5.094 4.640 -0.000 0.000 0.263 340 D C 0.194 176.501 176.300 0.011 0.000 1.334 340 D CA 1.830 55.837 54.000 0.012 0.000 1.105 340 D CB -0.383 40.424 40.800 0.010 0.000 1.107 340 D HN 0.981 nan 8.370 nan 0.000 0.522 341 D N -1.477 118.930 120.400 0.012 0.000 3.215 341 D HA 0.554 5.194 4.640 -0.000 0.000 0.298 341 D C 0.321 176.628 176.300 0.012 0.000 1.080 341 D CA -0.455 53.552 54.000 0.011 0.000 0.714 341 D CB -0.339 40.467 40.800 0.010 0.000 1.393 341 D HN 1.183 nan 8.370 nan 0.000 0.480 342 V N -1.582 118.339 119.914 0.011 0.000 6.472 342 V HA 0.492 4.612 4.120 -0.000 0.000 0.324 342 V C 1.787 177.888 176.094 0.012 0.000 0.493 342 V CA 2.177 64.483 62.300 0.011 0.000 0.721 342 V CB -2.650 29.179 31.823 0.010 0.000 0.485 342 V HN 2.792 nan 8.190 nan 0.000 0.753 343 L N 0.563 121.794 121.223 0.013 0.000 2.619 343 L HA 0.640 4.980 4.340 -0.000 0.000 0.533 343 L C 1.036 177.916 176.870 0.015 0.000 1.002 343 L CA 1.308 56.156 54.840 0.014 0.000 1.266 343 L CB -2.435 39.632 42.059 0.012 0.000 1.549 343 L HN 3.289 nan 8.230 nan 0.000 0.778 344 P HA 0.563 nan 4.420 nan 0.000 0.233 344 P C 0.458 177.771 177.300 0.022 0.000 1.030 344 P CA 1.521 64.633 63.100 0.020 0.000 0.760 344 P CB -1.088 30.623 31.700 0.018 0.000 0.570 345 A N 3.199 126.035 122.820 0.027 0.000 1.558 345 A HA 0.529 4.849 4.320 -0.000 0.000 0.243 345 A C -1.789 175.820 177.584 0.042 0.000 1.426 345 A CA 0.094 52.150 52.037 0.032 0.000 1.328 345 A CB -0.516 18.502 19.000 0.029 0.000 0.887 345 A HN 0.806 nan 8.150 nan 0.000 0.636 346 P HA 0.640 nan 4.420 nan 0.000 0.286 346 P C 1.057 178.394 177.300 0.062 0.000 1.293 346 P CA 0.581 63.719 63.100 0.063 0.000 0.770 346 P CB 0.771 32.514 31.700 0.071 0.000 1.206 347 V N -3.072 116.887 119.914 0.075 0.000 3.398 347 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 347 V C 0.382 176.514 176.094 0.063 0.000 1.496 347 V CA 1.177 63.514 62.300 0.062 0.000 1.044 347 V CB -0.633 31.224 31.823 0.057 0.000 0.880 347 V HN 0.672 nan 8.190 nan 0.000 0.443 348 D N -1.198 119.251 120.400 0.080 0.000 2.383 348 D HA 0.590 5.230 4.640 -0.000 0.000 0.186 348 D C -1.113 175.269 176.300 0.137 0.000 1.030 348 D CA 0.347 54.400 54.000 0.087 0.000 0.880 348 D CB -0.152 40.677 40.800 0.048 0.000 3.531 348 D HN 1.423 nan 8.370 nan 0.000 0.473 349 F N 0.000 119.940 119.950 -0.016 0.000 2.286 349 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 349 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 349 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 349 F HN 0.000 nan 8.300 nan 0.000 0.574