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 1mdx_1_A DATA FIRST_RESID 9 DATA SEQUENCE DFLPFSRPAM GAEELAAVKT VLDSGWITTG PKNQELEAAF CRLTGNQYAV DATA SEQUENCE AVSSATAGMH IALMALGIGE GDEVITPSMT WVSTLNMIVL LGANPVMVDV DATA SEQUENCE DRDTLMVTPE HIEAAITPQT KAIIPVHYAG APADLDAIYA LGERYGIPVI DATA SEQUENCE EDAAHATGTS YKGRHIGARG TAIFSFHAIK NITCAEGGIV VTDNPQFADK DATA SEQUENCE LRSLKFHGLG XXXXXXXXXX RAPQAEVLAP GYKYNLPDLN AAIALAQLQK DATA SEQUENCE LDALNARRAA IAAQYHQAMA DLPFQPLSLP SWEHIHAWHL FIIRVDEARC DATA SEQUENCE GITRDALMAS LKTKGIGTGL HFRAAHTQKY YRERFPTLTL PDTEWNSERI DATA SEQUENCE CSLPLFPDMT ESDFDRVITA LHQIAG 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.367 176.300 0.112 0.000 2.045 9 D CA 0.000 54.053 54.000 0.089 0.000 0.868 9 D CB 0.000 nan 40.800 nan 0.000 0.688 10 F N 0.842 120.806 119.950 0.023 0.000 2.629 10 F HA 0.435 4.962 4.527 -0.001 0.000 0.377 10 F C 0.425 176.249 175.800 0.040 0.000 1.101 10 F CA 0.043 58.060 58.000 0.028 0.000 1.301 10 F CB 1.110 40.121 39.000 0.018 0.000 1.062 10 F HN 0.444 nan 8.300 nan 0.000 0.583 11 L N 9.521 130.336 121.223 -0.681 0.000 2.324 11 L HA 0.536 4.875 4.340 -0.001 0.000 0.274 11 L C -2.476 174.136 176.870 -0.429 0.000 1.012 11 L CA -2.306 52.331 54.840 -0.337 0.000 0.859 11 L CB 0.631 42.583 42.059 -0.179 0.000 1.224 11 L HN 0.321 nan 8.230 nan 0.000 0.429 12 P HA 0.063 nan 4.420 nan 0.000 0.272 12 P C 0.600 177.960 177.300 0.100 0.000 1.240 12 P CA -0.182 62.982 63.100 0.107 0.000 0.791 12 P CB 0.466 32.189 31.700 0.038 0.000 0.978 13 F N -0.755 119.268 119.950 0.121 0.000 2.407 13 F HA 0.177 4.704 4.527 -0.001 0.000 0.299 13 F C 0.661 176.584 175.800 0.205 0.000 1.097 13 F CA 0.225 58.324 58.000 0.165 0.000 1.422 13 F CB -0.284 38.795 39.000 0.133 0.000 1.067 13 F HN 0.237 nan 8.300 nan 0.000 0.539 14 S N -0.109 115.228 115.700 -0.605 0.000 2.556 14 S HA 0.726 5.195 4.470 -0.001 0.000 0.271 14 S C -1.222 172.896 174.600 -0.803 0.000 1.135 14 S CA -0.890 56.967 58.200 -0.571 0.000 0.858 14 S CB 1.458 64.280 63.200 -0.630 0.000 1.114 14 S HN 0.335 nan 8.310 nan 0.000 0.468 15 R N 1.814 121.794 120.500 -0.866 0.000 2.584 15 R HA 0.460 4.799 4.340 -0.001 0.000 0.276 15 R C -2.896 173.246 176.300 -0.263 0.000 1.046 15 R CA -1.746 53.967 56.100 -0.646 0.000 0.906 15 R CB 2.047 31.805 30.300 -0.902 0.000 1.215 15 R HN 0.461 nan 8.270 nan 0.000 0.449 16 P HA 0.112 nan 4.420 nan 0.000 0.275 16 P C -0.819 176.478 177.300 -0.004 0.000 1.228 16 P CA -0.385 62.684 63.100 -0.053 0.000 0.786 16 P CB 0.943 32.605 31.700 -0.063 0.000 0.927 17 A N 4.299 127.142 122.820 0.039 0.000 3.078 17 A HA 0.349 4.668 4.320 -0.001 0.000 0.279 17 A C 0.318 177.918 177.584 0.027 0.000 1.594 17 A CA -0.438 51.632 52.037 0.054 0.000 1.301 17 A CB -0.859 18.189 19.000 0.079 0.000 1.162 17 A HN 0.353 nan 8.150 nan 0.000 0.585 18 M N 1.436 121.043 119.600 0.011 0.000 2.144 18 M HA 0.479 4.958 4.480 -0.001 0.000 0.356 18 M C 0.669 176.972 176.300 0.005 0.000 1.217 18 M CA 0.121 55.421 55.300 0.001 0.000 1.087 18 M CB 0.880 33.474 32.600 -0.010 0.000 1.609 18 M HN 0.539 nan 8.290 nan 0.000 0.467 19 G N 1.273 110.074 108.800 0.003 0.000 3.183 19 G HA2 0.634 4.593 3.960 -0.001 0.000 0.247 19 G HA3 0.634 4.593 3.960 -0.001 0.000 0.247 19 G C 0.378 175.278 174.900 -0.001 0.000 1.211 19 G CA 0.116 45.218 45.100 0.004 0.000 0.835 19 G HN 0.626 nan 8.290 nan 0.000 0.604 20 A N -0.646 122.173 122.820 -0.001 0.000 1.969 20 A HA 0.110 4.430 4.320 -0.001 0.000 0.218 20 A C 1.981 179.561 177.584 -0.006 0.000 1.169 20 A CA 2.210 54.245 52.037 -0.003 0.000 0.635 20 A CB -0.446 18.553 19.000 -0.002 0.000 0.810 20 A HN 0.550 nan 8.150 nan 0.000 0.445 21 E N 0.182 120.377 120.200 -0.008 0.000 2.106 21 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 21 E C 1.857 178.447 176.600 -0.017 0.000 0.984 21 E CA 1.463 57.855 56.400 -0.013 0.000 0.806 21 E CB -0.189 29.502 29.700 -0.015 0.000 0.750 21 E HN 0.663 nan 8.360 nan 0.000 0.458 22 E N 0.189 120.380 120.200 -0.016 0.000 2.072 22 E HA -0.119 4.231 4.350 -0.001 0.000 0.191 22 E C 1.807 178.398 176.600 -0.015 0.000 0.985 22 E CA 0.417 56.805 56.400 -0.019 0.000 0.801 22 E CB -0.156 29.533 29.700 -0.018 0.000 0.750 22 E HN 0.112 nan 8.360 nan 0.000 0.452 23 L N 0.467 121.684 121.223 -0.010 0.000 2.056 23 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 23 L C 2.055 178.921 176.870 -0.007 0.000 1.078 23 L CA 1.992 56.828 54.840 -0.007 0.000 0.749 23 L CB -0.802 41.255 42.059 -0.004 0.000 0.901 23 L HN 0.119 nan 8.230 nan 0.000 0.433 24 A N -0.489 122.326 122.820 -0.008 0.000 1.902 24 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 24 A C 2.454 180.031 177.584 -0.012 0.000 1.181 24 A CA 1.859 53.891 52.037 -0.009 0.000 0.623 24 A CB -1.186 17.808 19.000 -0.010 0.000 0.818 24 A HN 0.574 nan 8.150 nan 0.000 0.443 25 A N -0.599 122.211 122.820 -0.017 0.000 1.902 25 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 25 A C 2.241 179.814 177.584 -0.017 0.000 1.181 25 A CA 1.851 53.874 52.037 -0.023 0.000 0.623 25 A CB -0.937 18.044 19.000 -0.033 0.000 0.818 25 A HN 0.398 nan 8.150 nan 0.000 0.443 26 V N 0.268 120.175 119.914 -0.012 0.000 2.295 26 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 26 V C 2.538 178.634 176.094 0.003 0.000 1.049 26 V CA 2.386 64.684 62.300 -0.004 0.000 1.024 26 V CB -0.678 31.145 31.823 -0.001 0.000 0.648 26 V HN 0.723 nan 8.190 nan 0.000 0.447 27 K N -0.053 120.348 120.400 0.002 0.000 2.044 27 K HA -0.228 4.092 4.320 -0.001 0.000 0.210 27 K C 2.135 178.740 176.600 0.008 0.000 1.049 27 K CA 2.187 58.478 56.287 0.006 0.000 0.927 27 K CB -0.374 32.128 32.500 0.004 0.000 0.713 27 K HN 0.520 nan 8.250 nan 0.000 0.443 28 T N 0.582 115.137 114.554 0.002 0.000 2.720 28 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 28 T C 1.877 176.584 174.700 0.010 0.000 1.037 28 T CA 1.489 63.591 62.100 0.003 0.000 1.144 28 T CB -0.193 68.670 68.868 -0.009 0.000 0.864 28 T HN 0.021 nan 8.240 nan 0.000 0.444 29 V N 1.476 121.395 119.914 0.007 0.000 2.307 29 V HA -0.102 4.018 4.120 -0.001 0.000 0.245 29 V C 2.516 178.639 176.094 0.048 0.000 1.045 29 V CA 1.419 63.732 62.300 0.021 0.000 1.024 29 V CB -0.697 31.132 31.823 0.010 0.000 0.651 29 V HN 0.436 nan 8.190 nan 0.000 0.449 30 L N -0.118 121.128 121.223 0.038 0.000 2.042 30 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 30 L C 2.346 179.242 176.870 0.044 0.000 1.076 30 L CA 1.733 56.599 54.840 0.042 0.000 0.749 30 L CB -0.840 41.237 42.059 0.030 0.000 0.893 30 L HN 0.346 nan 8.230 nan 0.000 0.432 31 D N -0.527 119.894 120.400 0.036 0.000 2.219 31 D HA -0.140 4.500 4.640 -0.001 0.000 0.205 31 D C 2.391 178.719 176.300 0.046 0.000 0.970 31 D CA 1.557 55.577 54.000 0.034 0.000 0.851 31 D CB -0.071 40.743 40.800 0.024 0.000 0.943 31 D HN 0.353 nan 8.370 nan 0.000 0.488 32 S N -0.669 115.068 115.700 0.061 0.000 2.453 32 S HA 0.075 4.545 4.470 -0.001 0.000 0.231 32 S C 1.910 176.581 174.600 0.117 0.000 1.005 32 S CA 1.284 59.537 58.200 0.088 0.000 0.949 32 S CB -0.007 63.254 63.200 0.101 0.000 0.774 32 S HN 0.326 nan 8.310 nan 0.000 0.510 33 G N -0.222 108.644 108.800 0.109 0.000 2.179 33 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.260 33 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.260 33 G C -0.287 174.710 174.900 0.160 0.000 0.977 33 G CA 0.244 45.404 45.100 0.100 0.000 0.641 33 G HN 0.613 nan 8.290 nan 0.000 0.533 34 W N 2.648 123.950 121.300 0.003 0.000 2.296 34 W HA 0.654 5.313 4.660 -0.001 0.000 0.333 34 W C 1.082 177.602 176.519 0.002 0.000 0.931 34 W CA -1.233 56.113 57.345 0.002 0.000 1.538 34 W CB -0.496 28.963 29.460 -0.002 0.000 1.417 34 W HN 0.374 nan 8.180 nan 0.000 0.380 35 I N 1.077 121.850 120.570 0.337 0.000 3.228 35 I HA 0.110 4.279 4.170 -0.001 0.000 0.279 35 I C 0.931 177.176 176.117 0.212 0.000 1.221 35 I CA 0.438 61.864 61.300 0.209 0.000 1.458 35 I CB -0.033 38.041 38.000 0.124 0.000 1.105 35 I HN 0.060 nan 8.210 nan 0.000 0.445 36 T N 1.136 115.868 114.554 0.298 0.000 2.893 36 T HA 0.268 4.617 4.350 -0.001 0.000 0.281 36 T C 0.132 174.994 174.700 0.269 0.000 1.027 36 T CA -0.218 62.015 62.100 0.222 0.000 0.953 36 T CB 1.039 70.005 68.868 0.162 0.000 1.434 36 T HN 0.263 nan 8.240 nan 0.000 0.597 37 T N 1.719 116.369 114.554 0.160 0.000 2.800 37 T HA 0.433 4.782 4.350 -0.001 0.000 0.283 37 T C 0.541 175.348 174.700 0.179 0.000 0.999 37 T CA 0.419 62.568 62.100 0.082 0.000 1.176 37 T CB -0.359 68.490 68.868 -0.032 0.000 0.973 37 T HN 0.844 nan 8.240 nan 0.000 0.519 38 G N 4.048 112.791 108.800 -0.095 0.000 2.795 38 G HA2 0.423 4.383 3.960 -0.001 0.000 0.127 38 G HA3 0.423 4.383 3.960 -0.001 0.000 0.127 38 G C -2.153 172.453 174.900 -0.489 0.000 1.203 38 G CA -0.631 44.229 45.100 -0.399 0.000 1.145 38 G HN 0.356 nan 8.290 nan 0.000 0.580 39 P HA -0.018 nan 4.420 nan 0.000 0.218 39 P C 1.249 178.372 177.300 -0.295 0.000 1.149 39 P CA 1.165 63.996 63.100 -0.449 0.000 0.817 39 P CB 0.126 31.532 31.700 -0.489 0.000 0.785 40 K N -0.231 119.988 120.400 -0.300 0.000 2.148 40 K HA -0.058 4.261 4.320 -0.001 0.000 0.204 40 K C 1.983 178.510 176.600 -0.122 0.000 1.050 40 K CA 0.661 56.841 56.287 -0.177 0.000 0.942 40 K CB -0.678 31.730 32.500 -0.153 0.000 0.724 40 K HN 0.247 nan 8.250 nan 0.000 0.446 41 N N 1.424 120.050 118.700 -0.123 0.000 2.084 41 N HA -0.161 4.579 4.740 -0.001 0.000 0.190 41 N C 1.864 177.346 175.510 -0.048 0.000 1.030 41 N CA 1.225 54.237 53.050 -0.064 0.000 0.849 41 N CB 0.024 38.476 38.487 -0.058 0.000 1.012 41 N HN 0.332 nan 8.380 nan 0.000 0.423 42 Q N 0.768 120.523 119.800 -0.075 0.000 2.124 42 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 42 Q C 1.685 177.665 176.000 -0.034 0.000 0.977 42 Q CA 1.239 57.013 55.803 -0.048 0.000 0.850 42 Q CB -0.023 28.675 28.738 -0.066 0.000 0.901 42 Q HN 0.427 nan 8.270 nan 0.000 0.429 43 E N 0.298 120.463 120.200 -0.057 0.000 2.072 43 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 43 E C 1.867 178.460 176.600 -0.012 0.000 0.985 43 E CA 0.727 57.101 56.400 -0.043 0.000 0.801 43 E CB -0.029 29.631 29.700 -0.067 0.000 0.750 43 E HN 0.164 nan 8.360 nan 0.000 0.452 44 L N 1.511 122.732 121.223 -0.004 0.000 2.093 44 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 44 L C 1.763 178.708 176.870 0.124 0.000 1.085 44 L CA 1.784 56.654 54.840 0.050 0.000 0.755 44 L CB -0.135 41.938 42.059 0.023 0.000 0.904 44 L HN 0.031 nan 8.230 nan 0.000 0.435 45 E N -0.353 119.894 120.200 0.078 0.000 2.077 45 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 45 E C 2.197 178.856 176.600 0.098 0.000 0.989 45 E CA 1.130 57.589 56.400 0.098 0.000 0.800 45 E CB -0.326 29.412 29.700 0.064 0.000 0.746 45 E HN 0.652 nan 8.360 nan 0.000 0.452 46 A N 1.391 124.241 122.820 0.050 0.000 1.933 46 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 46 A C 2.365 179.955 177.584 0.011 0.000 1.175 46 A CA 1.627 53.677 52.037 0.021 0.000 0.628 46 A CB -0.569 18.430 19.000 -0.002 0.000 0.814 46 A HN 0.291 nan 8.150 nan 0.000 0.444 47 A N -1.606 121.226 122.820 0.019 0.000 1.930 47 A HA 0.033 4.352 4.320 -0.001 0.000 0.217 47 A C 1.936 179.474 177.584 -0.077 0.000 1.175 47 A CA 1.331 53.347 52.037 -0.034 0.000 0.627 47 A CB -0.643 18.332 19.000 -0.041 0.000 0.815 47 A HN 0.457 nan 8.150 nan 0.000 0.443 48 F N -0.409 119.493 119.950 -0.079 0.000 2.234 48 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 48 F C 2.565 178.300 175.800 -0.107 0.000 1.087 48 F CA 1.172 59.104 58.000 -0.113 0.000 1.340 48 F CB -0.346 38.604 39.000 -0.084 0.000 1.031 48 F HN 0.277 nan 8.300 nan 0.000 0.500 49 C N -0.401 118.941 119.300 0.070 0.000 2.446 49 C HA -0.134 4.325 4.460 -0.001 0.000 0.277 49 C C 2.767 177.716 174.990 -0.070 0.000 1.275 49 C CA 0.743 59.763 59.018 0.003 0.000 1.727 49 C CB -1.073 26.658 27.740 -0.016 0.000 2.010 49 C HN 0.380 nan 8.230 nan 0.000 0.486 50 R N 0.298 120.743 120.500 -0.092 0.000 2.081 50 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 50 R C 2.116 178.299 176.300 -0.195 0.000 1.131 50 R CA 1.281 57.309 56.100 -0.120 0.000 0.960 50 R CB -0.579 29.658 30.300 -0.106 0.000 0.856 50 R HN 0.459 nan 8.270 nan 0.000 0.436 51 L N 0.720 121.767 121.223 -0.293 0.000 2.017 51 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 51 L C 2.325 178.863 176.870 -0.553 0.000 1.073 51 L CA 2.370 56.936 54.840 -0.456 0.000 0.745 51 L CB -0.587 41.081 42.059 -0.652 0.000 0.894 51 L HN 0.299 nan 8.230 nan 0.000 0.432 52 T N -4.296 110.054 114.554 -0.341 0.000 2.976 52 T HA 0.294 4.643 4.350 -0.001 0.000 0.257 52 T C 1.577 176.239 174.700 -0.063 0.000 1.051 52 T CA 0.595 62.585 62.100 -0.183 0.000 1.141 52 T CB -0.106 68.784 68.868 0.036 0.000 0.881 52 T HN 0.676 nan 8.240 nan 0.000 0.461 53 G N 1.137 109.903 108.800 -0.058 0.000 2.179 53 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.220 53 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.220 53 G C 0.030 174.930 174.900 -0.001 0.000 0.990 53 G CA -0.053 45.039 45.100 -0.013 0.000 0.646 53 G HN 0.679 nan 8.290 nan 0.000 0.517 54 N N -0.367 118.341 118.700 0.014 0.000 2.379 54 N HA 0.480 5.219 4.740 -0.001 0.000 0.260 54 N C 1.408 176.870 175.510 -0.081 0.000 1.254 54 N CA -0.016 53.041 53.050 0.011 0.000 0.958 54 N CB 0.934 39.473 38.487 0.087 0.000 1.208 54 N HN 0.164 nan 8.380 nan 0.000 0.532 55 Q N -0.357 119.335 119.800 -0.181 0.000 2.297 55 Q HA 0.225 4.565 4.340 -0.001 0.000 0.203 55 Q C -0.586 174.946 176.000 -0.779 0.000 0.931 55 Q CA 1.134 56.619 55.803 -0.530 0.000 0.885 55 Q CB 0.233 28.516 28.738 -0.759 0.000 0.991 55 Q HN 0.556 nan 8.270 nan 0.000 0.498 56 Y N -1.179 119.168 120.300 0.078 0.000 2.512 56 Y HA 0.775 5.325 4.550 -0.000 0.000 0.348 56 Y C -0.764 175.193 175.900 0.094 0.000 0.990 56 Y CA -1.591 56.555 58.100 0.077 0.000 1.033 56 Y CB 2.039 40.547 38.460 0.079 0.000 1.259 56 Y HN -0.160 nan 8.280 nan 0.000 0.461 57 A N 1.257 124.209 122.820 0.220 0.000 2.488 57 A HA 0.786 5.106 4.320 -0.001 0.000 0.298 57 A C -2.022 175.626 177.584 0.107 0.000 1.044 57 A CA -0.696 51.434 52.037 0.155 0.000 0.693 57 A CB 1.252 20.338 19.000 0.144 0.000 1.272 57 A HN 0.481 nan 8.150 nan 0.000 0.402 58 V N 2.136 122.089 119.914 0.066 0.000 2.349 58 V HA 0.614 4.734 4.120 -0.001 0.000 0.284 58 V C 0.663 176.757 176.094 0.000 0.000 1.014 58 V CA -0.309 62.008 62.300 0.029 0.000 0.826 58 V CB 1.028 32.854 31.823 0.006 0.000 1.009 58 V HN 1.319 nan 8.190 nan 0.000 0.431 59 A N 5.210 128.036 122.820 0.010 0.000 2.425 59 A HA 0.789 5.108 4.320 -0.001 0.000 0.249 59 A C 0.054 177.646 177.584 0.013 0.000 1.084 59 A CA -0.056 51.992 52.037 0.017 0.000 0.781 59 A CB 0.753 19.785 19.000 0.054 0.000 1.019 59 A HN 1.417 nan 8.150 nan 0.000 0.490 60 V N -0.841 119.071 119.914 -0.003 0.000 3.156 60 V HA 0.669 4.788 4.120 -0.001 0.000 0.310 60 V C 0.844 176.949 176.094 0.017 0.000 1.234 60 V CA 0.067 62.365 62.300 -0.004 0.000 1.065 60 V CB 1.154 32.927 31.823 -0.083 0.000 1.088 60 V HN 1.247 nan 8.190 nan 0.000 0.451 61 S N -0.247 115.474 115.700 0.034 0.000 2.522 61 S HA 0.278 4.747 4.470 -0.001 0.000 0.227 61 S C 0.674 175.289 174.600 0.026 0.000 0.986 61 S CA 0.527 58.770 58.200 0.071 0.000 0.929 61 S CB -0.794 62.500 63.200 0.157 0.000 0.769 61 S HN 2.140 nan 8.310 nan 0.000 0.529 62 S N -1.469 114.189 115.700 -0.071 0.000 2.611 62 S HA 0.718 5.187 4.470 -0.001 0.000 0.270 62 S C 0.428 174.934 174.600 -0.158 0.000 1.131 62 S CA -0.491 57.663 58.200 -0.077 0.000 0.826 62 S CB 0.735 63.920 63.200 -0.025 0.000 1.095 62 S HN 0.451 nan 8.310 nan 0.000 0.461 63 A N 1.056 123.793 122.820 -0.139 0.000 1.969 63 A HA 0.125 4.445 4.320 -0.001 0.000 0.218 63 A C 1.969 179.475 177.584 -0.130 0.000 1.169 63 A CA 2.141 54.086 52.037 -0.153 0.000 0.635 63 A CB -1.607 17.309 19.000 -0.140 0.000 0.810 63 A HN 0.936 nan 8.150 nan 0.000 0.445 64 T N 0.493 114.990 114.554 -0.094 0.000 2.684 64 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 64 T C 2.236 176.820 174.700 -0.194 0.000 1.036 64 T CA 1.671 63.716 62.100 -0.093 0.000 1.148 64 T CB -0.451 68.399 68.868 -0.029 0.000 0.863 64 T HN 0.601 nan 8.240 nan 0.000 0.436 65 A N 1.413 124.009 122.820 -0.373 0.000 1.902 65 A HA 0.085 4.405 4.320 -0.001 0.000 0.217 65 A C 2.648 179.937 177.584 -0.491 0.000 1.181 65 A CA 1.932 53.463 52.037 -0.844 0.000 0.623 65 A CB -1.421 16.834 19.000 -1.241 0.000 0.818 65 A HN 0.517 nan 8.150 nan 0.000 0.443 66 G N -0.729 107.891 108.800 -0.300 0.000 2.440 66 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.218 66 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.218 66 G C 1.525 176.364 174.900 -0.101 0.000 1.154 66 G CA 1.643 46.637 45.100 -0.175 0.000 0.767 66 G HN 0.451 nan 8.290 nan 0.000 0.552 67 M N 0.006 119.553 119.600 -0.089 0.000 2.117 67 M HA -0.013 4.467 4.480 -0.001 0.000 0.262 67 M C 2.093 178.412 176.300 0.032 0.000 1.065 67 M CA 1.939 57.219 55.300 -0.033 0.000 1.114 67 M CB -0.926 31.639 32.600 -0.057 0.000 1.361 67 M HN 0.517 nan 8.290 nan 0.000 0.408 68 H N -0.065 118.933 119.070 -0.119 0.000 2.290 68 H HA -0.158 4.397 4.556 -0.001 0.000 0.298 68 H C 1.980 177.298 175.328 -0.016 0.000 1.087 68 H CA 2.095 58.097 56.048 -0.078 0.000 1.291 68 H CB -0.247 29.445 29.762 -0.116 0.000 1.369 68 H HN 0.563 nan 8.280 nan 0.000 0.492 69 I N -1.070 119.477 120.570 -0.038 0.000 2.493 69 I HA -0.021 4.149 4.170 -0.001 0.000 0.254 69 I C 2.598 178.689 176.117 -0.044 0.000 1.160 69 I CA 1.169 62.424 61.300 -0.076 0.000 1.445 69 I CB -0.467 37.487 38.000 -0.076 0.000 1.086 69 I HN 0.220 nan 8.210 nan 0.000 0.433 70 A N 2.541 125.363 122.820 0.004 0.000 1.877 70 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 70 A C 2.362 180.081 177.584 0.226 0.000 1.186 70 A CA 1.703 53.818 52.037 0.130 0.000 0.620 70 A CB -0.934 18.188 19.000 0.204 0.000 0.822 70 A HN 0.528 nan 8.150 nan 0.000 0.443 71 L N -1.432 119.883 121.223 0.153 0.000 2.093 71 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 71 L C 2.809 179.768 176.870 0.148 0.000 1.085 71 L CA 1.603 56.529 54.840 0.143 0.000 0.755 71 L CB -0.482 41.639 42.059 0.103 0.000 0.904 71 L HN 0.530 nan 8.230 nan 0.000 0.435 72 M N 0.033 119.721 119.600 0.147 0.000 2.086 72 M HA -0.208 4.271 4.480 -0.001 0.000 0.261 72 M C 2.384 178.744 176.300 0.101 0.000 1.067 72 M CA 2.060 57.440 55.300 0.134 0.000 1.116 72 M CB -0.111 32.562 32.600 0.121 0.000 1.348 72 M HN 0.264 nan 8.290 nan 0.000 0.407 73 A N 0.256 123.118 122.820 0.071 0.000 1.972 73 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 73 A C 1.926 179.639 177.584 0.215 0.000 1.169 73 A CA 1.298 53.370 52.037 0.059 0.000 0.635 73 A CB -0.997 17.875 19.000 -0.212 0.000 0.810 73 A HN 0.610 nan 8.150 nan 0.000 0.446 74 L N -1.303 120.087 121.223 0.279 0.000 2.465 74 L HA 0.076 4.416 4.340 -0.001 0.000 0.224 74 L C 1.713 178.656 176.870 0.121 0.000 1.145 74 L CA 0.605 55.570 54.840 0.208 0.000 0.834 74 L CB -0.367 41.784 42.059 0.154 0.000 0.944 74 L HN 0.608 nan 8.230 nan 0.000 0.451 75 G N 0.670 109.536 108.800 0.109 0.000 2.137 75 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.237 75 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.237 75 G C 0.213 175.156 174.900 0.072 0.000 1.002 75 G CA -0.289 44.859 45.100 0.081 0.000 0.702 75 G HN 0.269 nan 8.290 nan 0.000 0.515 76 I N 0.839 121.457 120.570 0.080 0.000 2.648 76 I HA 0.477 4.647 4.170 -0.001 0.000 0.284 76 I C 1.291 177.448 176.117 0.067 0.000 1.153 76 I CA 1.431 62.771 61.300 0.067 0.000 1.426 76 I CB 0.951 38.990 38.000 0.066 0.000 1.381 76 I HN 0.370 nan 8.210 nan 0.000 0.571 77 G N 4.545 113.378 108.800 0.055 0.000 2.588 77 G HA2 0.145 4.104 3.960 -0.001 0.000 0.281 77 G HA3 0.145 4.104 3.960 -0.001 0.000 0.281 77 G C -1.182 173.745 174.900 0.044 0.000 1.223 77 G CA -0.632 44.500 45.100 0.053 0.000 0.871 77 G HN 0.517 nan 8.290 nan 0.000 0.492 78 E N 0.315 120.539 120.200 0.040 0.000 2.558 78 E HA 0.324 4.674 4.350 -0.001 0.000 0.255 78 E C 1.355 177.973 176.600 0.031 0.000 0.968 78 E CA 1.570 57.990 56.400 0.034 0.000 0.939 78 E CB -0.031 29.686 29.700 0.028 0.000 0.921 78 E HN 1.696 nan 8.360 nan 0.000 0.477 79 G N 4.294 113.112 108.800 0.031 0.000 2.268 79 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.240 79 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.240 79 G C -0.071 174.846 174.900 0.028 0.000 1.010 79 G CA 0.185 45.302 45.100 0.027 0.000 0.618 79 G HN 0.640 nan 8.290 nan 0.000 0.516 80 D N 1.471 121.889 120.400 0.031 0.000 2.339 80 D HA 0.529 5.169 4.640 -0.001 0.000 0.245 80 D C 0.462 176.779 176.300 0.028 0.000 1.115 80 D CA 0.244 54.260 54.000 0.027 0.000 0.917 80 D CB 0.973 41.791 40.800 0.030 0.000 1.192 80 D HN 0.551 nan 8.370 nan 0.000 0.428 81 E N -0.029 120.180 120.200 0.015 0.000 2.212 81 E HA 0.519 4.869 4.350 -0.001 0.000 0.268 81 E C -1.022 175.573 176.600 -0.008 0.000 0.902 81 E CA -0.929 55.475 56.400 0.007 0.000 0.779 81 E CB 2.412 32.109 29.700 -0.006 0.000 1.172 81 E HN 0.031 nan 8.360 nan 0.000 0.409 82 V N 4.026 123.931 119.914 -0.015 0.000 2.483 82 V HA 0.331 4.451 4.120 -0.001 0.000 0.297 82 V C -0.225 175.832 176.094 -0.062 0.000 1.027 82 V CA -0.641 61.639 62.300 -0.032 0.000 0.855 82 V CB 1.316 33.125 31.823 -0.022 0.000 0.995 82 V HN 0.614 nan 8.190 nan 0.000 0.424 83 I N 4.217 124.743 120.570 -0.074 0.000 2.441 83 I HA 0.500 4.670 4.170 -0.001 0.000 0.287 83 I C 0.405 176.460 176.117 -0.104 0.000 1.049 83 I CA 0.617 61.859 61.300 -0.096 0.000 1.381 83 I CB 1.468 39.410 38.000 -0.097 0.000 1.409 83 I HN 0.715 nan 8.210 nan 0.000 0.523 84 T N 7.104 121.584 114.554 -0.124 0.000 2.885 84 T HA 0.429 4.779 4.350 -0.001 0.000 0.322 84 T C -2.844 171.771 174.700 -0.141 0.000 1.387 84 T CA -1.491 60.531 62.100 -0.130 0.000 1.041 84 T CB 1.992 70.776 68.868 -0.139 0.000 1.287 84 T HN 0.239 nan 8.240 nan 0.000 0.491 85 P HA 0.205 nan 4.420 nan 0.000 0.272 85 P C 0.441 177.665 177.300 -0.126 0.000 1.230 85 P CA -0.097 62.939 63.100 -0.107 0.000 0.788 85 P CB 0.947 32.618 31.700 -0.048 0.000 0.949 86 S N 0.991 116.619 115.700 -0.119 0.000 2.439 86 S HA -0.011 4.458 4.470 -0.001 0.000 0.224 86 S C 1.126 175.733 174.600 0.012 0.000 1.029 86 S CA 0.148 58.299 58.200 -0.081 0.000 0.946 86 S CB -0.633 62.554 63.200 -0.021 0.000 0.797 86 S HN 0.353 nan 8.310 nan 0.000 0.504 87 M N 3.045 122.679 119.600 0.056 0.000 3.042 87 M HA 0.391 4.871 4.480 -0.001 0.000 0.283 87 M C -0.187 176.283 176.300 0.284 0.000 1.473 87 M CA 0.308 55.713 55.300 0.176 0.000 1.583 87 M CB -1.016 31.645 32.600 0.102 0.000 1.221 87 M HN 0.249 nan 8.290 nan 0.000 0.518 88 T N 2.824 117.472 114.554 0.158 0.000 2.686 88 T HA 0.189 4.538 4.350 -0.001 0.000 0.308 88 T C -2.158 172.175 174.700 -0.610 0.000 1.667 88 T CA -0.804 61.228 62.100 -0.113 0.000 0.987 88 T CB 0.222 69.023 68.868 -0.113 0.000 1.652 88 T HN 0.627 nan 8.240 nan 0.000 0.496 89 W N 3.288 123.891 121.300 -1.162 0.000 2.190 89 W HA 0.380 5.040 4.660 0.001 0.000 0.330 89 W C 1.515 177.770 176.519 -0.441 0.000 1.299 89 W CA -0.198 56.573 57.345 -0.957 0.000 1.215 89 W CB 0.832 29.852 29.460 -0.734 0.000 1.147 89 W HN 0.645 nan 8.180 nan 0.000 0.563 90 V N 1.947 121.151 119.914 -1.182 0.000 2.867 90 V HA -0.285 3.834 4.120 -0.001 0.000 0.260 90 V C 2.123 177.756 176.094 -0.768 0.000 1.099 90 V CA 2.177 63.921 62.300 -0.926 0.000 1.122 90 V CB -1.255 30.068 31.823 -0.833 0.000 0.708 90 V HN 0.686 nan 8.190 nan 0.000 0.490 91 S N 0.897 116.062 115.700 -0.892 0.000 2.374 91 S HA -0.284 4.186 4.470 -0.001 0.000 0.227 91 S C 1.881 176.329 174.600 -0.253 0.000 1.037 91 S CA 2.149 60.115 58.200 -0.390 0.000 1.024 91 S CB -1.471 61.676 63.200 -0.088 0.000 0.861 91 S HN 0.639 nan 8.310 nan 0.000 0.456 92 T N 3.246 117.655 114.554 -0.242 0.000 2.684 92 T HA 0.031 4.381 4.350 -0.001 0.000 0.267 92 T C 1.768 176.363 174.700 -0.175 0.000 1.036 92 T CA 1.367 63.358 62.100 -0.181 0.000 1.148 92 T CB -0.448 68.316 68.868 -0.174 0.000 0.863 92 T HN 0.177 nan 8.240 nan 0.000 0.436 93 L N 1.824 122.903 121.223 -0.241 0.000 2.012 93 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 93 L C 2.364 179.213 176.870 -0.034 0.000 1.073 93 L CA 1.755 56.477 54.840 -0.196 0.000 0.748 93 L CB -1.623 40.129 42.059 -0.510 0.000 0.891 93 L HN 0.283 nan 8.230 nan 0.000 0.431 94 N N -0.536 118.122 118.700 -0.071 0.000 2.094 94 N HA -0.196 4.543 4.740 -0.001 0.000 0.191 94 N C 1.767 177.208 175.510 -0.115 0.000 1.023 94 N CA 1.228 54.238 53.050 -0.068 0.000 0.857 94 N CB -0.209 38.190 38.487 -0.147 0.000 1.013 94 N HN 0.227 nan 8.380 nan 0.000 0.426 95 M N 0.319 119.835 119.600 -0.140 0.000 2.175 95 M HA 0.034 4.513 4.480 -0.001 0.000 0.264 95 M C 2.149 178.390 176.300 -0.099 0.000 1.063 95 M CA 0.702 55.899 55.300 -0.172 0.000 1.119 95 M CB -0.841 31.671 32.600 -0.146 0.000 1.377 95 M HN 0.090 nan 8.290 nan 0.000 0.415 96 I N -0.525 120.016 120.570 -0.047 0.000 2.142 96 I HA -0.267 3.903 4.170 -0.001 0.000 0.240 96 I C 2.389 178.521 176.117 0.025 0.000 1.078 96 I CA 1.003 62.303 61.300 0.000 0.000 1.343 96 I CB -0.469 37.536 38.000 0.009 0.000 1.046 96 I HN -0.002 nan 8.210 nan 0.000 0.405 97 V N 0.993 120.936 119.914 0.049 0.000 2.295 97 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 97 V C 2.348 178.436 176.094 -0.010 0.000 1.049 97 V CA 1.794 64.131 62.300 0.061 0.000 1.024 97 V CB -0.561 31.316 31.823 0.089 0.000 0.648 97 V HN 0.374 nan 8.190 nan 0.000 0.447 98 L N -0.816 120.364 121.223 -0.073 0.000 2.265 98 L HA -0.129 4.210 4.340 -0.001 0.000 0.215 98 L C 2.165 179.006 176.870 -0.049 0.000 1.117 98 L CA 1.116 55.899 54.840 -0.096 0.000 0.782 98 L CB -0.379 41.572 42.059 -0.179 0.000 0.914 98 L HN 0.313 nan 8.230 nan 0.000 0.441 99 L N -0.522 120.686 121.223 -0.025 0.000 2.552 99 L HA 0.050 4.390 4.340 -0.001 0.000 0.227 99 L C 1.499 178.397 176.870 0.047 0.000 1.146 99 L CA 0.678 55.542 54.840 0.040 0.000 0.858 99 L CB -0.291 41.806 42.059 0.063 0.000 0.969 99 L HN 0.499 nan 8.230 nan 0.000 0.451 100 G N -0.579 108.241 108.800 0.033 0.000 2.157 100 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.239 100 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.239 100 G C 0.307 175.235 174.900 0.048 0.000 0.982 100 G CA 0.029 45.152 45.100 0.038 0.000 0.650 100 G HN 0.492 nan 8.290 nan 0.000 0.527 101 A N -0.422 122.430 122.820 0.053 0.000 2.242 101 A HA 0.760 5.079 4.320 -0.001 0.000 0.304 101 A C 0.116 177.751 177.584 0.086 0.000 1.100 101 A CA -0.439 51.633 52.037 0.059 0.000 0.860 101 A CB 0.515 19.545 19.000 0.050 0.000 1.168 101 A HN 0.301 nan 8.150 nan 0.000 0.503 102 N N 1.411 120.165 118.700 0.090 0.000 2.444 102 N HA 0.428 5.168 4.740 -0.001 0.000 0.262 102 N C -2.910 172.669 175.510 0.115 0.000 0.974 102 N CA -1.439 51.695 53.050 0.141 0.000 0.933 102 N CB 1.476 40.039 38.487 0.127 0.000 1.137 102 N HN 0.350 nan 8.380 nan 0.000 0.498 103 P HA 0.120 nan 4.420 nan 0.000 0.276 103 P C -0.528 176.715 177.300 -0.095 0.000 1.230 103 P CA -0.287 62.825 63.100 0.021 0.000 0.776 103 P CB 1.101 32.824 31.700 0.038 0.000 0.888 104 V N 5.370 125.201 119.914 -0.137 0.000 2.284 104 V HA 0.248 4.368 4.120 -0.001 0.000 0.274 104 V C 0.613 176.568 176.094 -0.232 0.000 1.023 104 V CA -0.331 61.855 62.300 -0.190 0.000 0.808 104 V CB 0.457 32.210 31.823 -0.117 0.000 1.035 104 V HN 0.528 nan 8.190 nan 0.000 0.445 105 M N 5.261 124.660 119.600 -0.334 0.000 2.200 105 M HA 0.470 4.950 4.480 -0.001 0.000 0.355 105 M C -0.205 175.923 176.300 -0.287 0.000 1.283 105 M CA -0.105 55.007 55.300 -0.314 0.000 1.124 105 M CB 1.258 33.632 32.600 -0.377 0.000 1.625 105 M HN 0.557 nan 8.290 nan 0.000 0.463 106 V N -0.736 119.036 119.914 -0.237 0.000 3.046 106 V HA 0.629 4.748 4.120 -0.001 0.000 0.316 106 V C -0.548 175.394 176.094 -0.253 0.000 1.104 106 V CA -1.071 61.086 62.300 -0.238 0.000 1.006 106 V CB 1.931 33.666 31.823 -0.145 0.000 1.058 106 V HN 0.662 nan 8.190 nan 0.000 0.440 107 D N 0.402 120.564 120.400 -0.397 0.000 2.398 107 D HA 0.578 5.218 4.640 -0.001 0.000 0.247 107 D C -0.145 176.119 176.300 -0.061 0.000 1.227 107 D CA 0.304 54.112 54.000 -0.320 0.000 0.980 107 D CB 1.831 42.306 40.800 -0.540 0.000 1.106 107 D HN 0.987 nan 8.370 nan 0.000 0.493 108 V N -1.395 118.523 119.914 0.007 0.000 3.074 108 V HA 0.432 4.551 4.120 -0.001 0.000 0.314 108 V C 0.016 176.152 176.094 0.071 0.000 1.117 108 V CA -1.068 61.265 62.300 0.055 0.000 1.014 108 V CB 1.735 33.545 31.823 -0.021 0.000 1.057 108 V HN 0.520 nan 8.190 nan 0.000 0.438 109 D N 1.084 121.512 120.400 0.046 0.000 2.488 109 D HA -0.012 4.628 4.640 -0.001 0.000 0.238 109 D C 1.045 177.340 176.300 -0.009 0.000 1.138 109 D CA 0.318 54.328 54.000 0.017 0.000 0.873 109 D CB 1.071 41.874 40.800 0.004 0.000 1.183 109 D HN 0.759 nan 8.370 nan 0.000 0.458 110 R N 2.616 123.104 120.500 -0.019 0.000 2.193 110 R HA -0.116 4.223 4.340 -0.001 0.000 0.229 110 R C 0.650 176.942 176.300 -0.012 0.000 1.110 110 R CA 1.356 57.439 56.100 -0.028 0.000 0.988 110 R CB 0.294 30.526 30.300 -0.113 0.000 0.871 110 R HN 0.515 nan 8.270 nan 0.000 0.458 111 D N -2.101 118.279 120.400 -0.032 0.000 2.479 111 D HA -0.007 4.633 4.640 -0.001 0.000 0.221 111 D C 1.198 177.473 176.300 -0.043 0.000 1.104 111 D CA 0.934 54.922 54.000 -0.021 0.000 0.849 111 D CB 0.998 41.780 40.800 -0.029 0.000 1.072 111 D HN 0.329 nan 8.370 nan 0.000 0.502 112 T N -1.577 112.938 114.554 -0.065 0.000 3.014 112 T HA 0.164 4.513 4.350 -0.001 0.000 0.250 112 T C 1.404 176.027 174.700 -0.129 0.000 1.060 112 T CA -0.069 61.983 62.100 -0.081 0.000 1.040 112 T CB 0.410 69.227 68.868 -0.086 0.000 0.971 112 T HN 0.106 nan 8.240 nan 0.000 0.497 113 L N -0.376 120.748 121.223 -0.164 0.000 4.291 113 L HA -0.132 4.208 4.340 -0.001 0.000 0.413 113 L C 0.001 176.721 176.870 -0.250 0.000 1.162 113 L CA 0.300 54.949 54.840 -0.319 0.000 0.961 113 L CB -1.981 39.631 42.059 -0.745 0.000 2.095 113 L HN 0.469 nan 8.230 nan 0.000 0.838 114 M N 0.054 119.616 119.600 -0.062 0.000 2.404 114 M HA 0.430 4.910 4.480 -0.001 0.000 0.338 114 M C 0.251 176.573 176.300 0.038 0.000 1.150 114 M CA -0.466 54.854 55.300 0.032 0.000 1.016 114 M CB 2.542 35.213 32.600 0.119 0.000 1.672 114 M HN -0.028 nan 8.290 nan 0.000 0.448 115 V N 3.579 123.506 119.914 0.021 0.000 2.599 115 V HA 0.082 4.201 4.120 -0.001 0.000 0.300 115 V C 0.382 176.489 176.094 0.022 0.000 1.034 115 V CA 0.355 62.666 62.300 0.017 0.000 1.115 115 V CB 0.961 32.768 31.823 -0.027 0.000 0.934 115 V HN 0.991 nan 8.190 nan 0.000 0.485 116 T N 4.951 119.531 114.554 0.044 0.000 2.918 116 T HA 0.473 4.822 4.350 -0.001 0.000 0.283 116 T C -1.795 172.880 174.700 -0.042 0.000 1.001 116 T CA -1.648 60.446 62.100 -0.010 0.000 1.041 116 T CB 1.455 70.265 68.868 -0.097 0.000 1.028 116 T HN 0.504 nan 8.240 nan 0.000 0.511 117 P HA 0.019 nan 4.420 nan 0.000 0.216 117 P C 1.844 179.109 177.300 -0.059 0.000 1.150 117 P CA 1.847 64.910 63.100 -0.062 0.000 0.837 117 P CB -0.228 31.436 31.700 -0.060 0.000 0.786 118 E N -0.241 119.898 120.200 -0.102 0.000 2.051 118 E HA -0.280 4.069 4.350 -0.001 0.000 0.192 118 E C 1.972 178.527 176.600 -0.074 0.000 0.991 118 E CA 1.509 57.836 56.400 -0.121 0.000 0.799 118 E CB -1.978 27.591 29.700 -0.218 0.000 0.748 118 E HN 0.393 nan 8.360 nan 0.000 0.449 119 H N -0.099 118.943 119.070 -0.047 0.000 2.387 119 H HA 0.046 4.601 4.556 -0.001 0.000 0.299 119 H C 2.343 177.622 175.328 -0.082 0.000 1.090 119 H CA 1.360 57.369 56.048 -0.065 0.000 1.332 119 H CB -0.281 29.441 29.762 -0.067 0.000 1.386 119 H HN 0.441 nan 8.280 nan 0.000 0.516 120 I N 0.480 121.067 120.570 0.029 0.000 2.163 120 I HA -0.224 3.945 4.170 -0.001 0.000 0.240 120 I C 2.632 178.701 176.117 -0.080 0.000 1.081 120 I CA 1.379 62.654 61.300 -0.041 0.000 1.353 120 I CB -0.212 37.752 38.000 -0.060 0.000 1.054 120 I HN 0.221 nan 8.210 nan 0.000 0.407 121 E N 1.240 121.399 120.200 -0.069 0.000 2.110 121 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 121 E C 2.204 178.736 176.600 -0.113 0.000 0.988 121 E CA 1.295 57.630 56.400 -0.109 0.000 0.804 121 E CB -0.054 29.633 29.700 -0.022 0.000 0.745 121 E HN 0.488 nan 8.360 nan 0.000 0.458 122 A N 0.503 123.293 122.820 -0.051 0.000 2.070 122 A HA 0.001 4.320 4.320 -0.001 0.000 0.220 122 A C 2.131 179.679 177.584 -0.061 0.000 1.159 122 A CA 1.448 53.464 52.037 -0.036 0.000 0.656 122 A CB -0.331 18.677 19.000 0.014 0.000 0.800 122 A HN 0.369 nan 8.150 nan 0.000 0.453 123 A N -0.900 121.870 122.820 -0.083 0.000 2.308 123 A HA 0.433 4.752 4.320 -0.001 0.000 0.217 123 A C 0.729 178.240 177.584 -0.122 0.000 1.216 123 A CA -0.324 51.656 52.037 -0.094 0.000 0.864 123 A CB -0.195 18.748 19.000 -0.095 0.000 0.902 123 A HN 0.405 nan 8.150 nan 0.000 0.499 124 I N 2.085 122.545 120.570 -0.182 0.000 2.618 124 I HA 0.161 4.331 4.170 -0.001 0.000 0.284 124 I C 0.898 176.909 176.117 -0.177 0.000 1.146 124 I CA 0.437 61.589 61.300 -0.247 0.000 1.425 124 I CB 1.050 38.738 38.000 -0.520 0.000 1.383 124 I HN 0.399 nan 8.210 nan 0.000 0.562 125 T N 2.769 117.250 114.554 -0.121 0.000 2.838 125 T HA 0.432 4.782 4.350 -0.001 0.000 0.292 125 T C -2.315 172.362 174.700 -0.038 0.000 1.113 125 T CA -1.629 60.433 62.100 -0.063 0.000 1.008 125 T CB 1.762 70.606 68.868 -0.039 0.000 1.259 125 T HN 0.197 nan 8.240 nan 0.000 0.520 126 P HA 0.057 nan 4.420 nan 0.000 0.225 126 P C 0.958 178.262 177.300 0.006 0.000 1.148 126 P CA 0.777 63.883 63.100 0.011 0.000 0.779 126 P CB 0.041 31.751 31.700 0.017 0.000 0.780 127 Q N -1.754 118.045 119.800 -0.002 0.000 2.392 127 Q HA 0.080 4.419 4.340 -0.001 0.000 0.203 127 Q C 0.271 176.268 176.000 -0.005 0.000 0.917 127 Q CA 0.478 56.282 55.803 0.002 0.000 0.939 127 Q CB -0.801 27.940 28.738 0.005 0.000 1.063 127 Q HN 0.122 nan 8.270 nan 0.000 0.516 128 T N 1.453 115.994 114.554 -0.021 0.000 2.817 128 T HA 0.072 4.422 4.350 -0.001 0.000 0.295 128 T C 0.823 175.513 174.700 -0.015 0.000 0.958 128 T CA 0.119 62.200 62.100 -0.032 0.000 1.157 128 T CB 0.560 69.387 68.868 -0.067 0.000 0.898 128 T HN 0.004 nan 8.240 nan 0.000 0.536 129 K N 0.884 121.278 120.400 -0.009 0.000 2.402 129 K HA 0.507 4.827 4.320 -0.001 0.000 0.203 129 K C 0.268 176.865 176.600 -0.005 0.000 1.077 129 K CA -0.059 56.229 56.287 0.001 0.000 1.051 129 K CB 1.183 33.691 32.500 0.014 0.000 0.907 129 K HN 0.675 nan 8.250 nan 0.000 0.554 130 A N 0.817 123.627 122.820 -0.017 0.000 2.599 130 A HA 0.694 5.013 4.320 -0.001 0.000 0.294 130 A C -1.592 175.967 177.584 -0.041 0.000 1.055 130 A CA -0.687 51.335 52.037 -0.024 0.000 0.683 130 A CB 0.988 19.980 19.000 -0.014 0.000 1.278 130 A HN 0.074 nan 8.150 nan 0.000 0.412 131 I N 1.468 122.010 120.570 -0.047 0.000 2.466 131 I HA 0.456 4.625 4.170 -0.001 0.000 0.289 131 I C -0.887 175.185 176.117 -0.076 0.000 1.026 131 I CA -0.232 61.029 61.300 -0.064 0.000 1.078 131 I CB 1.903 39.866 38.000 -0.061 0.000 1.249 131 I HN 0.509 nan 8.210 nan 0.000 0.429 132 I N 8.150 128.663 120.570 -0.096 0.000 2.555 132 I HA 0.303 4.472 4.170 -0.001 0.000 0.275 132 I C -2.346 173.678 176.117 -0.154 0.000 1.082 132 I CA -1.666 59.563 61.300 -0.118 0.000 1.167 132 I CB 0.858 38.793 38.000 -0.109 0.000 1.312 132 I HN 0.240 nan 8.210 nan 0.000 0.493 133 P HA 0.231 nan 4.420 nan 0.000 0.277 133 P C -0.573 176.527 177.300 -0.333 0.000 1.240 133 P CA -0.225 62.728 63.100 -0.245 0.000 0.798 133 P CB 2.103 33.622 31.700 -0.300 0.000 0.979 134 V N 3.249 122.998 119.914 -0.275 0.000 2.448 134 V HA 0.182 4.302 4.120 -0.001 0.000 0.295 134 V C 0.373 176.315 176.094 -0.252 0.000 1.025 134 V CA -0.677 61.457 62.300 -0.277 0.000 0.859 134 V CB 0.751 32.518 31.823 -0.093 0.000 0.988 134 V HN 0.543 nan 8.190 nan 0.000 0.431 135 H N 4.311 123.326 119.070 -0.091 0.000 3.205 135 H HA 0.161 4.717 4.556 -0.000 0.000 0.262 135 H C -0.548 174.791 175.328 0.019 0.000 1.333 135 H CA -0.014 56.012 56.048 -0.036 0.000 1.499 135 H CB -0.115 29.605 29.762 -0.069 0.000 1.609 135 H HN 0.638 nan 8.280 nan 0.000 0.498 136 Y N 1.520 121.878 120.300 0.096 0.000 2.402 136 Y HA 0.235 4.784 4.550 -0.001 0.000 0.333 136 Y C 1.179 177.196 175.900 0.195 0.000 1.076 136 Y CA 0.590 58.808 58.100 0.196 0.000 1.299 136 Y CB 0.625 39.161 38.460 0.127 0.000 1.197 136 Y HN 0.801 nan 8.280 nan 0.000 0.517 137 A N 3.429 126.436 122.820 0.311 0.000 3.132 137 A HA -0.236 4.083 4.320 -0.001 0.000 0.266 137 A C 1.567 179.214 177.584 0.105 0.000 1.216 137 A CA 1.756 53.860 52.037 0.111 0.000 0.985 137 A CB -2.133 16.956 19.000 0.147 0.000 1.102 137 A HN 2.044 nan 8.150 nan 0.000 0.833 138 G N -3.416 105.399 108.800 0.025 0.000 2.421 138 G HA2 0.415 4.374 3.960 -0.001 0.000 0.188 138 G HA3 0.415 4.374 3.960 -0.001 0.000 0.188 138 G C 0.633 175.211 174.900 -0.538 0.000 1.001 138 G CA 1.058 46.085 45.100 -0.121 0.000 0.693 138 G HN 2.319 nan 8.290 nan 0.000 0.479 139 A N 1.292 123.683 122.820 -0.715 0.000 2.279 139 A HA 0.881 5.200 4.320 -0.001 0.000 0.303 139 A C -2.455 175.072 177.584 -0.095 0.000 1.108 139 A CA -1.286 50.423 52.037 -0.548 0.000 0.830 139 A CB 1.164 19.791 19.000 -0.622 0.000 1.106 139 A HN 0.168 nan 8.150 nan 0.000 0.493 140 P HA 0.479 nan 4.420 nan 0.000 0.290 140 P C -0.426 177.136 177.300 0.436 0.000 1.275 140 P CA -0.165 63.060 63.100 0.209 0.000 0.841 140 P CB 1.572 33.391 31.700 0.198 0.000 1.042 141 A N 1.655 124.717 122.820 0.404 0.000 2.296 141 A HA 0.203 4.522 4.320 -0.001 0.000 0.264 141 A C 0.356 177.703 177.584 -0.396 0.000 1.097 141 A CA -0.200 51.902 52.037 0.109 0.000 0.811 141 A CB -0.417 18.521 19.000 -0.103 0.000 1.072 141 A HN 0.501 nan 8.150 nan 0.000 0.495 142 D N 1.013 121.024 120.400 -0.648 0.000 2.545 142 D HA 0.182 4.822 4.640 -0.001 0.000 0.227 142 D C 1.095 176.884 176.300 -0.851 0.000 1.150 142 D CA 0.162 53.457 54.000 -1.175 0.000 1.046 142 D CB -0.565 39.606 40.800 -1.049 0.000 1.098 142 D HN 0.446 nan 8.370 nan 0.000 0.502 143 L N 1.353 121.853 121.223 -1.205 0.000 2.042 143 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 143 L C 1.709 178.108 176.870 -0.785 0.000 1.076 143 L CA 0.983 55.130 54.840 -1.156 0.000 0.749 143 L CB -0.179 41.040 42.059 -1.400 0.000 0.893 143 L HN 0.264 nan 8.230 nan 0.000 0.432 144 D N 0.246 120.436 120.400 -0.349 0.000 2.106 144 D HA -0.204 4.435 4.640 -0.001 0.000 0.191 144 D C 2.202 178.447 176.300 -0.092 0.000 0.997 144 D CA 1.738 55.707 54.000 -0.053 0.000 0.834 144 D CB -0.108 40.735 40.800 0.071 0.000 0.956 144 D HN 0.336 nan 8.370 nan 0.000 0.448 145 A N 0.408 123.134 122.820 -0.158 0.000 1.902 145 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 145 A C 2.423 179.940 177.584 -0.113 0.000 1.181 145 A CA 0.951 52.922 52.037 -0.110 0.000 0.623 145 A CB -0.684 18.244 19.000 -0.121 0.000 0.818 145 A HN 0.209 nan 8.150 nan 0.000 0.443 146 I N -1.875 118.560 120.570 -0.224 0.000 2.202 146 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 146 I C 2.389 178.470 176.117 -0.061 0.000 1.091 146 I CA 1.435 62.622 61.300 -0.188 0.000 1.368 146 I CB -0.476 37.341 38.000 -0.306 0.000 1.058 146 I HN 0.442 nan 8.210 nan 0.000 0.410 147 Y N 0.583 120.833 120.300 -0.084 0.000 2.224 147 Y HA -0.279 4.271 4.550 -0.001 0.000 0.289 147 Y C 2.719 178.602 175.900 -0.028 0.000 1.146 147 Y CA 0.434 58.502 58.100 -0.055 0.000 1.182 147 Y CB -0.386 38.041 38.460 -0.054 0.000 0.983 147 Y HN 0.176 nan 8.280 nan 0.000 0.524 148 A N 0.284 123.185 122.820 0.135 0.000 1.883 148 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 148 A C 2.054 179.684 177.584 0.076 0.000 1.186 148 A CA 1.643 53.725 52.037 0.075 0.000 0.624 148 A CB -0.955 18.070 19.000 0.042 0.000 0.822 148 A HN 0.342 nan 8.150 nan 0.000 0.444 149 L N -0.089 121.191 121.223 0.095 0.000 2.012 149 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 149 L C 2.747 179.746 176.870 0.216 0.000 1.073 149 L CA 1.996 56.948 54.840 0.187 0.000 0.748 149 L CB -1.638 40.494 42.059 0.123 0.000 0.891 149 L HN 0.421 nan 8.230 nan 0.000 0.431 150 G N -1.258 107.622 108.800 0.133 0.000 2.446 150 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.217 150 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.217 150 G C 1.504 176.455 174.900 0.086 0.000 1.168 150 G CA 1.401 46.566 45.100 0.109 0.000 0.771 150 G HN 0.492 nan 8.290 nan 0.000 0.551 151 E N 0.624 120.860 120.200 0.059 0.000 2.072 151 E HA -0.045 4.305 4.350 -0.001 0.000 0.190 151 E C 2.329 178.918 176.600 -0.018 0.000 0.982 151 E CA 1.438 57.845 56.400 0.013 0.000 0.803 151 E CB -0.571 29.130 29.700 0.001 0.000 0.755 151 E HN 0.565 nan 8.360 nan 0.000 0.453 152 R N -1.189 119.284 120.500 -0.045 0.000 2.080 152 R HA -0.137 4.203 4.340 -0.001 0.000 0.236 152 R C 2.008 178.138 176.300 -0.284 0.000 1.137 152 R CA 2.219 58.191 56.100 -0.213 0.000 0.943 152 R CB -0.483 29.617 30.300 -0.334 0.000 0.846 152 R HN 0.564 nan 8.270 nan 0.000 0.431 153 Y N -0.761 119.534 120.300 -0.008 0.000 2.511 153 Y HA 0.271 4.820 4.550 -0.001 0.000 0.279 153 Y C 1.180 177.073 175.900 -0.011 0.000 1.157 153 Y CA 0.400 58.494 58.100 -0.009 0.000 1.300 153 Y CB 0.741 39.195 38.460 -0.010 0.000 1.052 153 Y HN 0.425 nan 8.280 nan 0.000 0.529 154 G N 1.548 110.406 108.800 0.097 0.000 2.289 154 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.280 154 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.280 154 G C -0.383 174.548 174.900 0.053 0.000 1.089 154 G CA 0.006 45.137 45.100 0.051 0.000 0.939 154 G HN 0.352 nan 8.290 nan 0.000 0.499 155 I N 0.476 121.082 120.570 0.060 0.000 2.418 155 I HA 0.311 4.480 4.170 -0.001 0.000 0.287 155 I C -2.117 174.002 176.117 0.004 0.000 1.008 155 I CA -2.616 58.702 61.300 0.029 0.000 1.104 155 I CB 2.312 40.330 38.000 0.031 0.000 1.264 155 I HN -0.120 nan 8.210 nan 0.000 0.438 156 P HA 0.066 nan 4.420 nan 0.000 0.266 156 P C -0.831 176.446 177.300 -0.038 0.000 1.195 156 P CA -0.103 62.961 63.100 -0.059 0.000 0.768 156 P CB 0.596 32.236 31.700 -0.100 0.000 0.838 157 V N 5.183 125.082 119.914 -0.025 0.000 2.384 157 V HA 0.312 4.432 4.120 -0.001 0.000 0.287 157 V C 0.052 176.140 176.094 -0.009 0.000 1.020 157 V CA -0.424 61.881 62.300 0.008 0.000 0.850 157 V CB 1.250 33.139 31.823 0.111 0.000 0.987 157 V HN 0.364 nan 8.190 nan 0.000 0.436 158 I N 4.290 124.842 120.570 -0.031 0.000 2.382 158 I HA 0.425 4.594 4.170 -0.001 0.000 0.285 158 I C 0.318 176.397 176.117 -0.063 0.000 1.007 158 I CA -0.572 60.712 61.300 -0.027 0.000 1.142 158 I CB 1.539 39.533 38.000 -0.011 0.000 1.289 158 I HN 0.667 nan 8.210 nan 0.000 0.453 159 E N 3.972 124.137 120.200 -0.058 0.000 2.259 159 E HA 0.097 4.447 4.350 -0.001 0.000 0.281 159 E C -0.427 176.060 176.600 -0.189 0.000 1.037 159 E CA -0.449 55.867 56.400 -0.141 0.000 0.854 159 E CB 1.353 31.032 29.700 -0.034 0.000 1.051 159 E HN 0.322 nan 8.360 nan 0.000 0.409 160 D N 2.567 122.813 120.400 -0.257 0.000 2.365 160 D HA 0.162 4.802 4.640 -0.001 0.000 0.237 160 D C -0.585 175.549 176.300 -0.276 0.000 1.190 160 D CA -0.296 53.553 54.000 -0.252 0.000 0.867 160 D CB 0.890 41.543 40.800 -0.244 0.000 1.050 160 D HN 0.460 nan 8.370 nan 0.000 0.491 161 A N 3.459 126.096 122.820 -0.305 0.000 2.701 161 A HA 0.506 4.826 4.320 -0.001 0.000 0.297 161 A C 1.532 178.971 177.584 -0.243 0.000 1.197 161 A CA 0.235 52.093 52.037 -0.298 0.000 0.963 161 A CB 0.090 18.620 19.000 -0.784 0.000 1.175 161 A HN 0.554 nan 8.150 nan 0.000 0.531 162 A N -0.439 122.261 122.820 -0.199 0.000 2.019 162 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 162 A C 1.568 179.173 177.584 0.035 0.000 1.164 162 A CA 1.710 53.697 52.037 -0.082 0.000 0.644 162 A CB -0.766 18.186 19.000 -0.080 0.000 0.805 162 A HN 0.778 nan 8.150 nan 0.000 0.449 163 H N -2.050 116.953 119.070 -0.112 0.000 2.551 163 H HA 0.414 4.970 4.556 -0.000 0.000 0.271 163 H C 1.325 176.660 175.328 0.012 0.000 0.984 163 H CA 0.169 56.127 56.048 -0.149 0.000 1.164 163 H CB 0.357 30.127 29.762 0.013 0.000 1.437 163 H HN 0.510 nan 8.280 nan 0.000 0.550 164 A N 0.914 123.847 122.820 0.189 0.000 2.574 164 A HA 0.129 4.449 4.320 -0.001 0.000 0.283 164 A C 0.514 178.327 177.584 0.382 0.000 1.270 164 A CA -0.319 51.847 52.037 0.214 0.000 0.945 164 A CB -0.148 18.916 19.000 0.106 0.000 1.127 164 A HN 0.040 nan 8.150 nan 0.000 0.522 165 T N 0.752 115.576 114.554 0.449 0.000 2.784 165 T HA 0.423 4.773 4.350 -0.001 0.000 0.291 165 T C 1.352 176.227 174.700 0.291 0.000 0.942 165 T CA 1.328 63.704 62.100 0.462 0.000 1.161 165 T CB 0.460 69.575 68.868 0.411 0.000 0.885 165 T HN 1.334 nan 8.240 nan 0.000 0.534 166 G N 3.370 112.329 108.800 0.264 0.000 2.179 166 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.220 166 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.220 166 G C 0.318 175.346 174.900 0.213 0.000 0.990 166 G CA -0.191 45.044 45.100 0.225 0.000 0.646 166 G HN 0.752 nan 8.290 nan 0.000 0.517 167 T N 1.459 116.141 114.554 0.213 0.000 2.897 167 T HA 0.609 4.959 4.350 -0.001 0.000 0.294 167 T C 0.159 174.917 174.700 0.097 0.000 1.004 167 T CA 0.541 62.721 62.100 0.132 0.000 1.106 167 T CB 1.663 70.570 68.868 0.065 0.000 0.949 167 T HN 0.249 nan 8.240 nan 0.000 0.520 168 S N 1.300 117.042 115.700 0.071 0.000 2.542 168 S HA 0.560 5.030 4.470 -0.001 0.000 0.293 168 S C -1.652 173.047 174.600 0.164 0.000 1.089 168 S CA -0.676 57.546 58.200 0.036 0.000 0.961 168 S CB 1.147 64.288 63.200 -0.099 0.000 1.062 168 S HN 0.660 nan 8.310 nan 0.000 0.483 169 Y N 2.740 123.052 120.300 0.021 0.000 2.326 169 Y HA 0.388 4.938 4.550 -0.000 0.000 0.331 169 Y C -0.031 175.901 175.900 0.055 0.000 0.962 169 Y CA -0.789 57.347 58.100 0.060 0.000 1.167 169 Y CB 0.556 38.997 38.460 -0.032 0.000 1.148 169 Y HN 0.793 nan 8.280 nan 0.000 0.463 170 K N 5.101 125.273 120.400 -0.380 0.000 3.490 170 K HA -0.243 4.076 4.320 -0.001 0.000 0.273 170 K C 0.915 177.444 176.600 -0.118 0.000 0.916 170 K CA 1.057 57.151 56.287 -0.320 0.000 0.718 170 K CB -1.594 30.571 32.500 -0.558 0.000 1.477 170 K HN 1.319 nan 8.250 nan 0.000 0.452 171 G N -0.935 107.827 108.800 -0.063 0.000 2.162 171 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.260 171 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.260 171 G C -0.102 174.790 174.900 -0.014 0.000 0.976 171 G CA 0.609 45.688 45.100 -0.036 0.000 0.655 171 G HN 0.840 nan 8.290 nan 0.000 0.533 172 R N -0.828 119.685 120.500 0.022 0.000 2.686 172 R HA 0.681 5.021 4.340 -0.001 0.000 0.283 172 R C -0.036 176.314 176.300 0.083 0.000 0.978 172 R CA -0.674 55.470 56.100 0.073 0.000 0.897 172 R CB 0.435 30.816 30.300 0.134 0.000 1.192 172 R HN 0.457 nan 8.270 nan 0.000 0.457 173 H N 1.727 120.858 119.070 0.102 0.000 2.871 173 H HA 0.192 4.747 4.556 -0.001 0.000 0.355 173 H C 0.688 176.100 175.328 0.140 0.000 1.092 173 H CA 0.237 56.352 56.048 0.112 0.000 1.420 173 H CB 0.627 30.442 29.762 0.088 0.000 1.400 173 H HN 0.353 nan 8.280 nan 0.000 0.604 174 I N 1.394 122.114 120.570 0.249 0.000 2.710 174 I HA -0.121 4.048 4.170 -0.001 0.000 0.286 174 I C 1.648 177.993 176.117 0.379 0.000 1.181 174 I CA 1.199 62.601 61.300 0.170 0.000 1.430 174 I CB 0.269 38.268 38.000 -0.001 0.000 1.367 174 I HN 1.017 nan 8.210 nan 0.000 0.577 175 G N 4.862 113.854 108.800 0.319 0.000 2.213 175 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.236 175 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.236 175 G C 1.152 176.215 174.900 0.270 0.000 0.991 175 G CA 0.710 46.043 45.100 0.389 0.000 0.629 175 G HN 0.840 nan 8.290 nan 0.000 0.517 176 A N -0.133 122.825 122.820 0.229 0.000 1.908 176 A HA 0.473 4.793 4.320 -0.001 0.000 0.218 176 A C 1.755 179.409 177.584 0.117 0.000 1.181 176 A CA 3.044 55.178 52.037 0.161 0.000 0.627 176 A CB -0.469 18.633 19.000 0.170 0.000 0.818 176 A HN 2.046 nan 8.150 nan 0.000 0.445 177 R N -2.493 118.078 120.500 0.118 0.000 2.888 177 R HA 0.616 4.956 4.340 -0.001 0.000 0.264 177 R C 1.057 177.375 176.300 0.029 0.000 1.045 177 R CA 0.379 56.504 56.100 0.042 0.000 0.962 177 R CB -0.527 29.758 30.300 -0.025 0.000 1.210 177 R HN 2.136 nan 8.270 nan 0.000 0.479 178 G N -0.224 108.537 108.800 -0.064 0.000 2.539 178 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.256 178 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.256 178 G C 0.054 174.976 174.900 0.037 0.000 1.233 178 G CA 0.367 45.421 45.100 -0.076 0.000 0.936 178 G HN 1.547 nan 8.290 nan 0.000 0.571 179 T N 0.693 115.281 114.554 0.058 0.000 2.879 179 T HA 0.785 5.135 4.350 -0.001 0.000 0.290 179 T C -0.015 174.741 174.700 0.094 0.000 0.993 179 T CA 0.679 62.837 62.100 0.097 0.000 0.975 179 T CB 1.542 70.444 68.868 0.056 0.000 0.981 179 T HN 1.952 nan 8.240 nan 0.000 0.439 180 A N 3.342 126.226 122.820 0.107 0.000 2.449 180 A HA 0.889 5.209 4.320 -0.001 0.000 0.302 180 A C -1.075 176.458 177.584 -0.084 0.000 1.048 180 A CA -0.754 51.268 52.037 -0.025 0.000 0.708 180 A CB 1.021 19.991 19.000 -0.051 0.000 1.274 180 A HN 0.838 nan 8.150 nan 0.000 0.410 181 I N 1.967 122.390 120.570 -0.244 0.000 2.389 181 I HA 0.425 4.595 4.170 -0.001 0.000 0.288 181 I C -1.160 174.750 176.117 -0.345 0.000 0.999 181 I CA -0.191 60.995 61.300 -0.190 0.000 1.129 181 I CB 1.225 39.148 38.000 -0.128 0.000 1.288 181 I HN 0.545 nan 8.210 nan 0.000 0.444 182 F N 3.394 123.239 119.950 -0.174 0.000 2.440 182 F HA 0.532 5.059 4.527 -0.000 0.000 0.328 182 F C 0.696 176.238 175.800 -0.431 0.000 1.070 182 F CA -0.550 57.321 58.000 -0.214 0.000 1.011 182 F CB 1.788 40.691 39.000 -0.162 0.000 1.226 182 F HN 0.297 nan 8.300 nan 0.000 0.491 183 S N 1.156 116.768 115.700 -0.147 0.000 2.513 183 S HA 0.560 5.029 4.470 -0.001 0.000 0.299 183 S C -0.504 174.025 174.600 -0.119 0.000 1.087 183 S CA -0.543 57.515 58.200 -0.237 0.000 1.012 183 S CB 0.397 63.571 63.200 -0.043 0.000 1.044 183 S HN 0.528 nan 8.310 nan 0.000 0.485 184 F N 2.231 122.236 119.950 0.093 0.000 2.708 184 F HA 0.250 4.777 4.527 -0.000 0.000 0.300 184 F C 0.839 176.690 175.800 0.085 0.000 1.118 184 F CA -0.898 57.151 58.000 0.081 0.000 1.307 184 F CB -0.001 39.026 39.000 0.044 0.000 0.986 184 F HN 0.674 nan 8.300 nan 0.000 0.522 185 H N 0.714 119.868 119.070 0.140 0.000 2.852 185 H HA 0.227 4.783 4.556 -0.001 0.000 0.362 185 H C 1.467 176.857 175.328 0.104 0.000 1.122 185 H CA 0.307 56.415 56.048 0.100 0.000 1.419 185 H CB 1.276 31.073 29.762 0.058 0.000 1.401 185 H HN 0.231 nan 8.280 nan 0.000 0.609 186 A N 4.661 127.045 122.820 -0.726 0.000 1.971 186 A HA -0.250 4.070 4.320 -0.001 0.000 0.222 186 A C 2.180 179.671 177.584 -0.156 0.000 1.182 186 A CA 2.210 53.986 52.037 -0.436 0.000 0.649 186 A CB -1.172 17.516 19.000 -0.520 0.000 0.818 186 A HN 0.837 nan 8.150 nan 0.000 0.458 187 I N -4.255 116.350 120.570 0.059 0.000 3.875 187 I HA 0.177 4.347 4.170 -0.001 0.000 0.329 187 I C -0.093 176.222 176.117 0.330 0.000 1.295 187 I CA -0.418 60.997 61.300 0.192 0.000 1.129 187 I CB 0.077 38.241 38.000 0.272 0.000 1.008 187 I HN -0.106 nan 8.210 nan 0.000 0.413 188 K N 1.532 122.092 120.400 0.266 0.000 2.098 188 K HA 0.240 4.560 4.320 -0.001 0.000 0.244 188 K C 0.319 177.038 176.600 0.198 0.000 1.014 188 K CA -0.413 55.973 56.287 0.165 0.000 0.917 188 K CB 0.440 33.007 32.500 0.112 0.000 1.072 188 K HN -0.028 nan 8.250 nan 0.000 0.477 189 N N 0.426 119.237 118.700 0.185 0.000 2.137 189 N HA -0.138 4.601 4.740 -0.001 0.000 0.190 189 N C 0.631 176.259 175.510 0.195 0.000 1.017 189 N CA 1.249 54.434 53.050 0.224 0.000 0.859 189 N CB -0.356 38.271 38.487 0.234 0.000 1.002 189 N HN 0.560 nan 8.380 nan 0.000 0.428 190 I N -5.078 115.622 120.570 0.216 0.000 2.785 190 I HA 0.628 4.798 4.170 -0.001 0.000 0.302 190 I C -0.353 175.875 176.117 0.185 0.000 1.069 190 I CA -0.828 60.571 61.300 0.166 0.000 1.045 190 I CB 2.550 40.630 38.000 0.135 0.000 1.236 190 I HN -0.285 nan 8.210 nan 0.000 0.429 191 T N 2.558 117.163 114.554 0.085 0.000 2.894 191 T HA 0.487 4.837 4.350 -0.001 0.000 0.309 191 T C -0.575 174.128 174.700 0.004 0.000 1.208 191 T CA -0.454 61.700 62.100 0.090 0.000 1.016 191 T CB 1.434 70.331 68.868 0.048 0.000 1.192 191 T HN 0.998 nan 8.240 nan 0.000 0.491 192 C N 2.382 121.707 119.300 0.041 0.000 2.994 192 C HA 0.862 5.321 4.460 -0.001 0.000 0.250 192 C C 1.725 176.734 174.990 0.032 0.000 1.814 192 C CA 0.142 59.163 59.018 0.005 0.000 1.730 192 C CB -1.409 26.315 27.740 -0.028 0.000 3.258 192 C HN 1.608 nan 8.230 nan 0.000 0.472 193 A N 0.463 123.288 122.820 0.007 0.000 1.470 193 A HA -0.178 4.142 4.320 -0.001 0.000 0.224 193 A C 0.055 177.631 177.584 -0.015 0.000 0.453 193 A CA 1.889 53.904 52.037 -0.036 0.000 1.102 193 A CB -1.666 17.324 19.000 -0.017 0.000 1.462 193 A HN 0.667 nan 8.150 nan 0.000 0.719 194 E N -0.412 119.832 120.200 0.075 0.000 2.321 194 E HA 0.568 4.918 4.350 -0.001 0.000 0.278 194 E C -0.067 176.635 176.600 0.171 0.000 0.902 194 E CA 0.341 56.819 56.400 0.131 0.000 0.758 194 E CB 1.520 31.295 29.700 0.126 0.000 1.213 194 E HN 1.977 nan 8.360 nan 0.000 0.426 195 G N 0.052 108.959 108.800 0.178 0.000 2.321 195 G HA2 0.540 4.500 3.960 -0.001 0.000 0.298 195 G HA3 0.540 4.500 3.960 -0.001 0.000 0.298 195 G C -0.905 173.941 174.900 -0.091 0.000 1.385 195 G CA -0.018 45.198 45.100 0.193 0.000 0.856 195 G HN 0.708 nan 8.290 nan 0.000 0.584 196 G N -1.452 107.163 108.800 -0.307 0.000 2.548 196 G HA2 0.765 4.725 3.960 -0.001 0.000 0.301 196 G HA3 0.765 4.725 3.960 -0.001 0.000 0.301 196 G C -1.927 172.629 174.900 -0.573 0.000 1.349 196 G CA 0.060 44.694 45.100 -0.777 0.000 0.792 196 G HN 1.630 nan 8.290 nan 0.000 0.481 197 I N -0.471 119.790 120.570 -0.515 0.000 2.787 197 I HA 0.556 4.726 4.170 -0.001 0.000 0.294 197 I C -1.337 174.714 176.117 -0.109 0.000 1.365 197 I CA -0.888 60.242 61.300 -0.283 0.000 1.029 197 I CB 2.265 40.003 38.000 -0.436 0.000 1.313 197 I HN 0.390 nan 8.210 nan 0.000 0.431 198 V N 7.463 127.360 119.914 -0.028 0.000 2.347 198 V HA 0.420 4.540 4.120 -0.001 0.000 0.280 198 V C -0.250 175.928 176.094 0.140 0.000 1.021 198 V CA -0.555 61.782 62.300 0.062 0.000 0.847 198 V CB 1.345 33.192 31.823 0.040 0.000 0.990 198 V HN 0.427 nan 8.190 nan 0.000 0.444 199 V N 4.461 124.515 119.914 0.234 0.000 2.427 199 V HA 0.696 4.816 4.120 -0.001 0.000 0.286 199 V C 0.231 176.480 176.094 0.259 0.000 1.034 199 V CA -0.022 62.438 62.300 0.268 0.000 0.893 199 V CB 1.756 33.804 31.823 0.375 0.000 0.982 199 V HN 0.949 nan 8.190 nan 0.000 0.452 200 T N 1.458 116.174 114.554 0.270 0.000 2.843 200 T HA 0.391 4.741 4.350 -0.001 0.000 0.302 200 T C -0.294 174.588 174.700 0.304 0.000 1.232 200 T CA -0.300 61.966 62.100 0.276 0.000 1.009 200 T CB 1.873 70.962 68.868 0.368 0.000 1.254 200 T HN 0.836 nan 8.240 nan 0.000 0.504 201 D N 1.033 121.573 120.400 0.233 0.000 2.398 201 D HA 0.150 4.790 4.640 -0.001 0.000 0.210 201 D C 0.250 176.734 176.300 0.307 0.000 1.094 201 D CA -0.136 54.002 54.000 0.229 0.000 0.839 201 D CB 0.058 40.912 40.800 0.091 0.000 0.963 201 D HN 0.281 nan 8.370 nan 0.000 0.506 202 N N 1.243 120.102 118.700 0.264 0.000 2.444 202 N HA 0.187 4.926 4.740 -0.001 0.000 0.262 202 N C -1.887 173.619 175.510 -0.007 0.000 0.974 202 N CA -1.935 51.200 53.050 0.142 0.000 0.933 202 N CB 2.491 41.024 38.487 0.076 0.000 1.137 202 N HN -0.207 nan 8.380 nan 0.000 0.498 203 P HA -0.059 nan 4.420 nan 0.000 0.218 203 P C 0.699 177.843 177.300 -0.260 0.000 1.152 203 P CA 1.162 63.895 63.100 -0.611 0.000 0.826 203 P CB 0.722 32.133 31.700 -0.482 0.000 0.790 204 Q N -1.221 118.529 119.800 -0.084 0.000 2.119 204 Q HA -0.087 4.253 4.340 -0.001 0.000 0.201 204 Q C 2.003 178.027 176.000 0.040 0.000 0.972 204 Q CA 1.160 56.952 55.803 -0.019 0.000 0.847 204 Q CB -1.031 27.720 28.738 0.021 0.000 0.903 204 Q HN 0.177 nan 8.270 nan 0.000 0.433 205 F N 0.629 120.533 119.950 -0.076 0.000 2.113 205 F HA -0.120 4.407 4.527 -0.002 0.000 0.297 205 F C 2.013 177.785 175.800 -0.047 0.000 1.103 205 F CA 1.236 59.211 58.000 -0.041 0.000 1.248 205 F CB -0.515 38.475 39.000 -0.017 0.000 0.999 205 F HN 0.056 nan 8.300 nan 0.000 0.475 206 A N 0.059 122.872 122.820 -0.011 0.000 1.908 206 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 206 A C 2.039 179.541 177.584 -0.136 0.000 1.181 206 A CA 2.089 54.066 52.037 -0.100 0.000 0.627 206 A CB -1.096 17.847 19.000 -0.095 0.000 0.818 206 A HN 0.444 nan 8.150 nan 0.000 0.445 207 D N -0.318 120.004 120.400 -0.130 0.000 2.123 207 D HA -0.135 4.505 4.640 -0.001 0.000 0.196 207 D C 1.938 178.187 176.300 -0.085 0.000 0.992 207 D CA 1.430 55.377 54.000 -0.089 0.000 0.833 207 D CB -0.237 40.520 40.800 -0.072 0.000 0.954 207 D HN 0.517 nan 8.370 nan 0.000 0.455 208 K N 0.203 120.533 120.400 -0.117 0.000 2.057 208 K HA -0.046 4.273 4.320 -0.001 0.000 0.207 208 K C 2.356 178.859 176.600 -0.163 0.000 1.049 208 K CA 0.524 56.736 56.287 -0.125 0.000 0.931 208 K CB -0.129 32.287 32.500 -0.140 0.000 0.714 208 K HN 0.133 nan 8.250 nan 0.000 0.440 209 L N 0.678 121.740 121.223 -0.268 0.000 2.042 209 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 209 L C 2.495 179.313 176.870 -0.087 0.000 1.076 209 L CA 1.428 56.134 54.840 -0.223 0.000 0.749 209 L CB -0.502 41.388 42.059 -0.282 0.000 0.893 209 L HN 0.188 nan 8.230 nan 0.000 0.432 210 R N -0.773 119.692 120.500 -0.058 0.000 2.096 210 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 210 R C 2.589 178.918 176.300 0.048 0.000 1.127 210 R CA 1.548 57.649 56.100 0.002 0.000 0.968 210 R CB -0.445 29.857 30.300 0.004 0.000 0.861 210 R HN 0.240 nan 8.270 nan 0.000 0.440 211 S N 0.811 116.526 115.700 0.025 0.000 2.371 211 S HA 0.023 4.492 4.470 -0.001 0.000 0.224 211 S C 1.918 176.540 174.600 0.037 0.000 1.029 211 S CA 0.658 58.887 58.200 0.049 0.000 0.978 211 S CB 0.005 63.213 63.200 0.015 0.000 0.833 211 S HN 0.192 nan 8.310 nan 0.000 0.466 212 L N 1.038 122.265 121.223 0.007 0.000 2.291 212 L HA -0.039 4.301 4.340 -0.001 0.000 0.214 212 L C 2.154 179.060 176.870 0.061 0.000 1.120 212 L CA 1.234 56.081 54.840 0.012 0.000 0.799 212 L CB -0.359 41.699 42.059 -0.002 0.000 0.925 212 L HN 0.393 nan 8.230 nan 0.000 0.446 213 K N -0.774 119.683 120.400 0.095 0.000 2.426 213 K HA -0.063 4.257 4.320 -0.001 0.000 0.193 213 K C 0.562 177.256 176.600 0.156 0.000 1.028 213 K CA 0.729 57.116 56.287 0.167 0.000 1.047 213 K CB -0.045 32.553 32.500 0.164 0.000 0.821 213 K HN 0.104 nan 8.250 nan 0.000 0.513 214 F N 2.630 122.524 119.950 -0.093 0.000 2.584 214 F HA 0.270 4.797 4.527 -0.000 0.000 0.328 214 F C -0.490 175.242 175.800 -0.113 0.000 1.407 214 F CA -0.751 57.149 58.000 -0.166 0.000 1.145 214 F CB 0.177 39.159 39.000 -0.029 0.000 1.440 214 F HN 0.235 nan 8.300 nan 0.000 0.580 215 H N 0.745 119.652 119.070 -0.271 0.000 3.211 215 H HA -0.209 4.346 4.556 -0.001 0.000 0.240 215 H C 1.580 176.781 175.328 -0.212 0.000 1.148 215 H CA 1.116 56.971 56.048 -0.321 0.000 1.160 215 H CB -1.566 27.904 29.762 -0.487 0.000 1.232 215 H HN 0.900 nan 8.280 nan 0.000 0.321 216 G N 0.079 108.848 108.800 -0.052 0.000 2.153 216 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.252 216 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.252 216 G C 0.373 175.268 174.900 -0.008 0.000 0.994 216 G CA 0.476 45.555 45.100 -0.035 0.000 0.698 216 G HN 0.445 nan 8.290 nan 0.000 0.521 217 L N 0.349 121.585 121.223 0.022 0.000 2.436 217 L HA 0.579 4.918 4.340 -0.001 0.000 0.265 217 L C 1.580 178.492 176.870 0.071 0.000 1.168 217 L CA -0.054 54.815 54.840 0.048 0.000 0.815 217 L CB 0.581 42.695 42.059 0.092 0.000 1.109 217 L HN 0.222 nan 8.230 nan 0.000 0.462 230 A N 3.137 125.999 122.820 0.070 0.000 2.466 230 A HA 0.349 4.668 4.320 -0.001 0.000 0.238 230 A C -1.313 176.287 177.584 0.027 0.000 1.074 230 A CA -1.007 51.052 52.037 0.038 0.000 0.774 230 A CB -0.207 18.816 19.000 0.038 0.000 1.015 230 A HN 0.746 nan 8.150 nan 0.000 0.498 231 P HA -0.118 nan 4.420 nan 0.000 0.217 231 P C 0.574 177.873 177.300 -0.002 0.000 1.150 231 P CA 1.358 64.458 63.100 0.001 0.000 0.832 231 P CB 0.200 31.897 31.700 -0.005 0.000 0.787 232 Q N -0.694 119.107 119.800 0.003 0.000 2.206 232 Q HA 0.424 4.763 4.340 -0.001 0.000 0.265 232 Q C 0.046 176.048 176.000 0.003 0.000 0.866 232 Q CA -0.507 55.295 55.803 -0.001 0.000 1.073 232 Q CB 0.284 29.020 28.738 -0.003 0.000 1.165 232 Q HN 0.131 nan 8.270 nan 0.000 0.465 233 A N 1.748 124.575 122.820 0.012 0.000 2.483 233 A HA 0.296 4.616 4.320 -0.001 0.000 0.238 233 A C 0.068 177.652 177.584 -0.000 0.000 1.070 233 A CA 0.061 52.111 52.037 0.022 0.000 0.770 233 A CB 0.225 19.255 19.000 0.049 0.000 1.008 233 A HN 0.444 nan 8.150 nan 0.000 0.497 234 E N 0.469 120.670 120.200 0.001 0.000 2.390 234 E HA 0.500 4.849 4.350 -0.001 0.000 0.277 234 E C -1.554 175.034 176.600 -0.020 0.000 0.939 234 E CA -1.025 55.363 56.400 -0.019 0.000 0.769 234 E CB 1.329 31.018 29.700 -0.017 0.000 1.251 234 E HN 0.267 nan 8.360 nan 0.000 0.450 235 V N 3.275 123.165 119.914 -0.040 0.000 2.485 235 V HA -0.061 4.059 4.120 -0.001 0.000 0.287 235 V C 0.748 176.825 176.094 -0.030 0.000 1.022 235 V CA 0.131 62.406 62.300 -0.042 0.000 1.067 235 V CB 0.415 32.200 31.823 -0.064 0.000 0.967 235 V HN 0.683 nan 8.190 nan 0.000 0.479 236 L N 4.826 126.036 121.223 -0.021 0.000 2.221 236 L HA 0.461 4.801 4.340 -0.001 0.000 0.202 236 L C 0.961 177.819 176.870 -0.022 0.000 1.074 236 L CA 1.342 56.173 54.840 -0.015 0.000 0.795 236 L CB -0.373 41.682 42.059 -0.006 0.000 0.960 236 L HN 0.816 nan 8.230 nan 0.000 0.458 237 A N -1.539 121.263 122.820 -0.030 0.000 2.513 237 A HA 0.649 4.969 4.320 -0.001 0.000 0.296 237 A C -2.634 174.913 177.584 -0.062 0.000 1.052 237 A CA -0.987 51.027 52.037 -0.038 0.000 0.714 237 A CB 0.529 19.514 19.000 -0.025 0.000 1.279 237 A HN -0.134 nan 8.150 nan 0.000 0.397 238 P HA 0.322 nan 4.420 nan 0.000 0.261 238 P C 0.507 177.692 177.300 -0.191 0.000 1.173 238 P CA 0.946 63.962 63.100 -0.140 0.000 0.760 238 P CB 0.871 32.479 31.700 -0.153 0.000 0.783 239 G N 1.467 110.127 108.800 -0.233 0.000 2.798 239 G HA2 0.580 4.539 3.960 -0.001 0.000 0.286 239 G HA3 0.580 4.539 3.960 -0.001 0.000 0.286 239 G C -1.615 173.018 174.900 -0.445 0.000 1.389 239 G CA -0.486 44.451 45.100 -0.273 0.000 0.894 239 G HN 0.292 nan 8.290 nan 0.000 0.488 240 Y N -0.553 119.602 120.300 -0.242 0.000 2.518 240 Y HA 0.591 5.140 4.550 -0.002 0.000 0.332 240 Y C 0.728 176.329 175.900 -0.498 0.000 1.276 240 Y CA -0.492 57.369 58.100 -0.398 0.000 1.418 240 Y CB 1.403 39.448 38.460 -0.692 0.000 1.527 240 Y HN 0.340 nan 8.280 nan 0.000 0.549 241 K N 0.933 121.110 120.400 -0.371 0.000 2.404 241 K HA 0.283 4.602 4.320 -0.001 0.000 0.257 241 K C -1.897 174.610 176.600 -0.156 0.000 1.026 241 K CA -0.254 55.827 56.287 -0.344 0.000 0.951 241 K CB 0.073 32.431 32.500 -0.236 0.000 1.203 241 K HN 0.654 nan 8.250 nan 0.000 0.446 242 Y N 2.685 123.001 120.300 0.027 0.000 2.712 242 Y HA 0.109 4.659 4.550 -0.001 0.000 0.250 242 Y C -0.164 175.768 175.900 0.054 0.000 1.101 242 Y CA -1.415 56.710 58.100 0.042 0.000 1.118 242 Y CB 0.125 38.593 38.460 0.015 0.000 1.203 242 Y HN 0.541 nan 8.280 nan 0.000 0.587 243 N N 0.655 119.486 118.700 0.219 0.000 2.525 243 N HA 0.218 4.958 4.740 -0.001 0.000 0.271 243 N C -0.671 174.912 175.510 0.122 0.000 1.194 243 N CA -0.399 52.737 53.050 0.142 0.000 0.964 243 N CB 2.235 40.782 38.487 0.100 0.000 1.126 243 N HN 0.241 nan 8.380 nan 0.000 0.452 244 L N 1.431 122.706 121.223 0.086 0.000 2.275 244 L HA 0.503 4.842 4.340 -0.001 0.000 0.288 244 L C -2.540 174.371 176.870 0.068 0.000 1.046 244 L CA -1.829 53.063 54.840 0.087 0.000 0.805 244 L CB 0.972 43.086 42.059 0.091 0.000 1.193 244 L HN 0.488 nan 8.230 nan 0.000 0.426 245 P HA 0.118 nan 4.420 nan 0.000 0.269 245 P C -0.385 176.940 177.300 0.041 0.000 1.215 245 P CA -0.053 63.090 63.100 0.072 0.000 0.780 245 P CB 0.652 32.398 31.700 0.078 0.000 0.898 246 D N 0.684 121.103 120.400 0.032 0.000 2.219 246 D HA -0.112 4.527 4.640 -0.001 0.000 0.205 246 D C 1.659 177.950 176.300 -0.015 0.000 0.970 246 D CA 0.869 54.852 54.000 -0.029 0.000 0.851 246 D CB -0.397 40.345 40.800 -0.097 0.000 0.943 246 D HN 0.154 nan 8.370 nan 0.000 0.488 247 L N 1.083 122.319 121.223 0.021 0.000 1.990 247 L HA -0.214 4.125 4.340 -0.001 0.000 0.213 247 L C 1.391 178.263 176.870 0.003 0.000 1.072 247 L CA 1.911 56.762 54.840 0.018 0.000 0.755 247 L CB -0.950 41.132 42.059 0.038 0.000 0.889 247 L HN -0.019 nan 8.230 nan 0.000 0.432 248 N N -0.620 118.088 118.700 0.014 0.000 2.270 248 N HA -0.024 4.716 4.740 -0.001 0.000 0.181 248 N C 1.788 177.282 175.510 -0.027 0.000 1.016 248 N CA 1.188 54.242 53.050 0.007 0.000 0.870 248 N CB -0.382 38.131 38.487 0.043 0.000 0.979 248 N HN 0.464 nan 8.380 nan 0.000 0.431 249 A N 0.856 123.661 122.820 -0.026 0.000 1.933 249 A HA 0.003 4.323 4.320 -0.001 0.000 0.218 249 A C 2.267 179.796 177.584 -0.092 0.000 1.175 249 A CA 1.724 53.724 52.037 -0.062 0.000 0.628 249 A CB -0.956 18.017 19.000 -0.045 0.000 0.814 249 A HN 0.316 nan 8.150 nan 0.000 0.444 250 A N -0.098 122.680 122.820 -0.071 0.000 1.933 250 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 250 A C 2.089 179.628 177.584 -0.075 0.000 1.175 250 A CA 1.457 53.451 52.037 -0.071 0.000 0.628 250 A CB -0.558 18.409 19.000 -0.055 0.000 0.814 250 A HN 0.515 nan 8.150 nan 0.000 0.444 251 I N -0.369 120.157 120.570 -0.072 0.000 2.252 251 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 251 I C 2.972 179.018 176.117 -0.118 0.000 1.102 251 I CA 0.971 62.227 61.300 -0.073 0.000 1.385 251 I CB -0.386 37.582 38.000 -0.053 0.000 1.064 251 I HN 0.354 nan 8.210 nan 0.000 0.414 252 A N 0.814 123.519 122.820 -0.192 0.000 1.902 252 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 252 A C 2.219 179.660 177.584 -0.238 0.000 1.181 252 A CA 1.416 53.245 52.037 -0.347 0.000 0.623 252 A CB -0.734 17.853 19.000 -0.689 0.000 0.818 252 A HN 0.303 nan 8.150 nan 0.000 0.443 253 L N -0.362 120.761 121.223 -0.167 0.000 2.042 253 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 253 L C 2.897 179.715 176.870 -0.087 0.000 1.076 253 L CA 1.998 56.774 54.840 -0.107 0.000 0.749 253 L CB -1.305 40.702 42.059 -0.086 0.000 0.893 253 L HN 0.422 nan 8.230 nan 0.000 0.432 254 A N -1.624 121.150 122.820 -0.078 0.000 1.933 254 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 254 A C 2.135 179.689 177.584 -0.051 0.000 1.175 254 A CA 1.287 53.290 52.037 -0.057 0.000 0.628 254 A CB -0.351 18.622 19.000 -0.046 0.000 0.814 254 A HN 0.524 nan 8.150 nan 0.000 0.444 255 Q N -1.107 118.656 119.800 -0.061 0.000 2.119 255 Q HA -0.117 4.222 4.340 -0.001 0.000 0.201 255 Q C 2.081 178.059 176.000 -0.037 0.000 0.972 255 Q CA 1.234 57.013 55.803 -0.040 0.000 0.847 255 Q CB -0.405 28.306 28.738 -0.045 0.000 0.903 255 Q HN 0.581 nan 8.270 nan 0.000 0.433 256 L N 1.333 122.516 121.223 -0.067 0.000 2.083 256 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 256 L C 2.352 179.178 176.870 -0.074 0.000 1.083 256 L CA 1.847 56.641 54.840 -0.077 0.000 0.752 256 L CB -0.641 41.355 42.059 -0.105 0.000 0.899 256 L HN 0.212 nan 8.230 nan 0.000 0.433 257 Q N -0.593 119.170 119.800 -0.062 0.000 2.226 257 Q HA -0.210 4.130 4.340 -0.001 0.000 0.204 257 Q C 1.606 177.587 176.000 -0.032 0.000 0.975 257 Q CA 1.495 57.268 55.803 -0.051 0.000 0.866 257 Q CB 0.050 28.761 28.738 -0.044 0.000 0.915 257 Q HN 0.508 nan 8.270 nan 0.000 0.440 258 K N -0.087 120.300 120.400 -0.020 0.000 2.404 258 K HA -0.000 4.319 4.320 -0.001 0.000 0.194 258 K C 1.549 178.157 176.600 0.012 0.000 1.023 258 K CA -0.208 56.078 56.287 -0.002 0.000 1.094 258 K CB 0.243 32.746 32.500 0.006 0.000 0.841 258 K HN 0.129 nan 8.250 nan 0.000 0.523 259 L N 2.095 123.321 121.223 0.006 0.000 1.997 259 L HA -0.278 4.061 4.340 -0.001 0.000 0.216 259 L C 1.391 178.292 176.870 0.050 0.000 1.074 259 L CA 2.066 56.924 54.840 0.030 0.000 0.763 259 L CB -0.364 41.697 42.059 0.002 0.000 0.890 259 L HN 0.174 nan 8.230 nan 0.000 0.434 260 D N -0.364 120.058 120.400 0.037 0.000 2.117 260 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 260 D C 2.177 178.506 176.300 0.048 0.000 0.987 260 D CA 1.599 55.629 54.000 0.050 0.000 0.829 260 D CB -0.302 40.520 40.800 0.037 0.000 0.961 260 D HN 0.526 nan 8.370 nan 0.000 0.460 261 A N 0.812 123.652 122.820 0.033 0.000 1.902 261 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 261 A C 2.436 180.045 177.584 0.041 0.000 1.181 261 A CA 0.963 53.017 52.037 0.028 0.000 0.623 261 A CB -0.779 18.232 19.000 0.017 0.000 0.818 261 A HN 0.196 nan 8.150 nan 0.000 0.443 262 L N -0.572 120.685 121.223 0.056 0.000 2.056 262 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 262 L C 2.272 179.204 176.870 0.105 0.000 1.078 262 L CA 1.319 56.206 54.840 0.078 0.000 0.749 262 L CB -0.643 41.471 42.059 0.090 0.000 0.901 262 L HN 0.325 nan 8.230 nan 0.000 0.433 263 N N 0.223 118.996 118.700 0.121 0.000 2.244 263 N HA -0.105 4.634 4.740 -0.001 0.000 0.183 263 N C 1.850 177.444 175.510 0.140 0.000 1.016 263 N CA 1.330 54.480 53.050 0.166 0.000 0.866 263 N CB -0.258 38.340 38.487 0.184 0.000 0.980 263 N HN 0.286 nan 8.380 nan 0.000 0.430 264 A N 0.763 123.637 122.820 0.089 0.000 1.902 264 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 264 A C 2.503 180.094 177.584 0.012 0.000 1.181 264 A CA 1.348 53.415 52.037 0.050 0.000 0.623 264 A CB -0.556 18.461 19.000 0.028 0.000 0.818 264 A HN 0.174 nan 8.150 nan 0.000 0.443 265 R N -0.764 119.741 120.500 0.008 0.000 2.081 265 R HA -0.053 4.287 4.340 -0.001 0.000 0.235 265 R C 2.483 178.752 176.300 -0.052 0.000 1.131 265 R CA 1.698 57.776 56.100 -0.037 0.000 0.960 265 R CB -0.944 29.340 30.300 -0.027 0.000 0.856 265 R HN 0.785 nan 8.270 nan 0.000 0.436 266 R N -0.035 120.483 120.500 0.030 0.000 2.081 266 R HA -0.000 4.339 4.340 -0.001 0.000 0.235 266 R C 2.658 178.922 176.300 -0.060 0.000 1.131 266 R CA 1.550 57.685 56.100 0.058 0.000 0.960 266 R CB -0.590 29.848 30.300 0.229 0.000 0.856 266 R HN 0.413 nan 8.270 nan 0.000 0.436 267 A N 1.341 124.146 122.820 -0.025 0.000 1.908 267 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 267 A C 2.391 179.782 177.584 -0.322 0.000 1.181 267 A CA 1.782 53.702 52.037 -0.195 0.000 0.627 267 A CB -0.717 18.320 19.000 0.061 0.000 0.818 267 A HN 0.413 nan 8.150 nan 0.000 0.445 268 A N -0.011 122.674 122.820 -0.224 0.000 1.902 268 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 268 A C 2.089 179.437 177.584 -0.394 0.000 1.181 268 A CA 1.537 53.414 52.037 -0.266 0.000 0.623 268 A CB -0.603 18.270 19.000 -0.212 0.000 0.818 268 A HN 0.515 nan 8.150 nan 0.000 0.443 269 I N -0.326 120.000 120.570 -0.406 0.000 2.394 269 I HA -0.220 3.950 4.170 -0.001 0.000 0.251 269 I C 2.870 178.671 176.117 -0.528 0.000 1.136 269 I CA 0.844 61.818 61.300 -0.543 0.000 1.425 269 I CB -0.406 37.352 38.000 -0.404 0.000 1.079 269 I HN 0.361 nan 8.210 nan 0.000 0.425 270 A N 1.125 123.619 122.820 -0.543 0.000 1.902 270 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 270 A C 2.606 179.829 177.584 -0.602 0.000 1.181 270 A CA 1.756 53.332 52.037 -0.769 0.000 0.623 270 A CB -0.685 17.236 19.000 -1.799 0.000 0.818 270 A HN 0.412 nan 8.150 nan 0.000 0.443 271 A N -0.426 122.096 122.820 -0.496 0.000 1.883 271 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 271 A C 2.132 179.550 177.584 -0.276 0.000 1.186 271 A CA 1.784 53.636 52.037 -0.309 0.000 0.624 271 A CB -0.680 18.168 19.000 -0.254 0.000 0.822 271 A HN 0.662 nan 8.150 nan 0.000 0.444 272 Q N -1.652 117.896 119.800 -0.421 0.000 2.084 272 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 272 Q C 1.996 177.924 176.000 -0.119 0.000 0.978 272 Q CA 1.855 57.412 55.803 -0.410 0.000 0.844 272 Q CB -0.403 27.720 28.738 -1.025 0.000 0.898 272 Q HN 0.840 nan 8.270 nan 0.000 0.426 273 Y N -0.417 119.746 120.300 -0.228 0.000 2.114 273 Y HA -0.377 4.173 4.550 -0.001 0.000 0.282 273 Y C 3.068 178.834 175.900 -0.223 0.000 1.165 273 Y CA 1.553 59.474 58.100 -0.299 0.000 1.148 273 Y CB -0.789 36.972 38.460 -1.165 0.000 0.972 273 Y HN 0.519 nan 8.280 nan 0.000 0.504 274 H N -1.114 117.930 119.070 -0.043 0.000 2.265 274 H HA -0.217 4.339 4.556 -0.001 0.000 0.295 274 H C 2.166 177.552 175.328 0.097 0.000 1.084 274 H CA 2.988 59.102 56.048 0.109 0.000 1.261 274 H CB -1.312 28.500 29.762 0.085 0.000 1.360 274 H HN 0.443 nan 8.280 nan 0.000 0.487 275 Q N 0.467 120.293 119.800 0.043 0.000 2.061 275 Q HA 0.083 4.422 4.340 -0.001 0.000 0.204 275 Q C 3.016 179.070 176.000 0.090 0.000 0.984 275 Q CA 2.906 58.739 55.803 0.050 0.000 0.846 275 Q CB -1.302 27.442 28.738 0.012 0.000 0.902 275 Q HN 1.330 nan 8.270 nan 0.000 0.421 276 A N 0.027 122.921 122.820 0.123 0.000 1.978 276 A HA -0.100 4.220 4.320 -0.001 0.000 0.220 276 A C 2.279 179.953 177.584 0.150 0.000 1.170 276 A CA 2.027 54.154 52.037 0.149 0.000 0.636 276 A CB -0.302 18.792 19.000 0.155 0.000 0.810 276 A HN 0.585 nan 8.150 nan 0.000 0.448 277 M N -0.564 119.136 119.600 0.166 0.000 2.374 277 M HA -0.043 4.436 4.480 -0.001 0.000 0.264 277 M C 2.424 178.799 176.300 0.125 0.000 1.067 277 M CA 1.126 56.533 55.300 0.177 0.000 1.103 277 M CB -1.447 31.303 32.600 0.251 0.000 1.402 277 M HN 0.506 nan 8.290 nan 0.000 0.444 278 A N 0.843 123.728 122.820 0.110 0.000 1.917 278 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 278 A C 1.802 179.427 177.584 0.069 0.000 1.182 278 A CA 2.379 54.464 52.037 0.081 0.000 0.633 278 A CB -1.563 17.479 19.000 0.070 0.000 0.819 278 A HN 0.598 nan 8.150 nan 0.000 0.448 279 D N -0.970 119.485 120.400 0.091 0.000 2.370 279 D HA 0.574 5.213 4.640 -0.001 0.000 0.230 279 D C 0.130 176.483 176.300 0.089 0.000 1.143 279 D CA 0.100 54.165 54.000 0.108 0.000 0.834 279 D CB -0.338 nan 40.800 nan 0.000 0.944 279 D HN 0.403 nan 8.370 nan 0.000 0.504 280 L N -1.015 120.212 121.223 0.007 0.000 2.393 280 L HA 0.449 4.789 4.340 -0.001 0.000 0.260 280 L C -1.649 175.094 176.870 -0.211 0.000 1.002 280 L CA -1.883 52.877 54.840 -0.133 0.000 0.818 280 L CB 2.991 45.013 42.059 -0.063 0.000 1.369 280 L HN -0.181 nan 8.230 nan 0.000 0.412 281 P HA 0.023 nan 4.420 nan 0.000 0.240 281 P C 0.081 177.149 177.300 -0.387 0.000 1.190 281 P CA 0.495 63.334 63.100 -0.435 0.000 0.781 281 P CB 0.089 31.488 31.700 -0.502 0.000 0.931 282 F N 0.872 120.828 119.950 0.011 0.000 2.471 282 F HA 0.201 4.727 4.527 -0.001 0.000 0.353 282 F C 0.990 176.820 175.800 0.050 0.000 1.113 282 F CA -0.403 57.608 58.000 0.020 0.000 1.262 282 F CB 0.097 39.100 39.000 0.007 0.000 1.146 282 F HN -0.220 nan 8.300 nan 0.000 0.578 283 Q N 3.960 123.891 119.800 0.219 0.000 2.394 283 Q HA 0.350 4.690 4.340 -0.001 0.000 0.259 283 Q C -2.510 173.561 176.000 0.118 0.000 1.021 283 Q CA -2.089 53.808 55.803 0.157 0.000 0.805 283 Q CB 1.276 30.103 28.738 0.149 0.000 1.226 283 Q HN 0.274 nan 8.270 nan 0.000 0.476 284 P HA -0.042 nan 4.420 nan 0.000 0.271 284 P C -0.445 176.840 177.300 -0.025 0.000 1.244 284 P CA -0.260 62.822 63.100 -0.031 0.000 0.793 284 P CB 0.674 32.409 31.700 0.058 0.000 0.984 285 L N -0.045 121.120 121.223 -0.097 0.000 2.472 285 L HA 0.142 4.481 4.340 -0.001 0.000 0.260 285 L C 0.833 177.705 176.870 0.005 0.000 1.209 285 L CA 0.119 54.937 54.840 -0.037 0.000 0.817 285 L CB 0.012 42.039 42.059 -0.053 0.000 1.106 285 L HN 0.371 nan 8.230 nan 0.000 0.479 286 S N 0.949 116.646 115.700 -0.005 0.000 2.616 286 S HA 0.501 4.970 4.470 -0.001 0.000 0.277 286 S C -0.186 174.396 174.600 -0.030 0.000 1.234 286 S CA -0.697 57.500 58.200 -0.004 0.000 1.028 286 S CB 1.197 64.377 63.200 -0.033 0.000 0.988 286 S HN 0.263 nan 8.310 nan 0.000 0.522 287 L N 3.600 124.818 121.223 -0.008 0.000 2.395 287 L HA 0.353 4.693 4.340 -0.001 0.000 0.269 287 L C -1.750 174.974 176.870 -0.244 0.000 1.133 287 L CA -1.823 52.986 54.840 -0.053 0.000 0.812 287 L CB 0.071 42.203 42.059 0.121 0.000 1.125 287 L HN 0.413 nan 8.230 nan 0.000 0.452 288 P HA -0.005 nan 4.420 nan 0.000 0.269 288 P C 0.308 177.121 177.300 -0.811 0.000 1.217 288 P CA -0.277 62.268 63.100 -0.926 0.000 0.783 288 P CB 0.748 31.633 31.700 -1.358 0.000 0.898 289 S N 0.216 115.358 115.700 -0.930 0.000 2.414 289 S HA -0.039 4.430 4.470 -0.001 0.000 0.227 289 S C 0.652 175.131 174.600 -0.203 0.000 1.022 289 S CA -0.325 57.640 58.200 -0.392 0.000 0.958 289 S CB -1.069 62.009 63.200 -0.203 0.000 0.797 289 S HN 0.581 nan 8.310 nan 0.000 0.493 290 W N 2.112 123.461 121.300 0.082 0.000 2.079 290 W HA 0.521 5.181 4.660 -0.001 0.000 0.354 290 W C 0.372 176.965 176.519 0.123 0.000 1.302 290 W CA -1.095 56.282 57.345 0.054 0.000 1.281 290 W CB 0.000 29.471 29.460 0.017 0.000 1.165 290 W HN 0.152 nan 8.180 nan 0.000 0.603 291 E N 2.762 123.107 120.200 0.241 0.000 2.384 291 E HA 0.023 4.373 4.350 -0.001 0.000 0.266 291 E C 0.021 176.742 176.600 0.203 0.000 1.012 291 E CA 0.019 56.486 56.400 0.112 0.000 0.901 291 E CB 0.182 29.879 29.700 -0.005 0.000 0.967 291 E HN 0.660 nan 8.360 nan 0.000 0.435 292 H N 2.015 121.125 119.070 0.066 0.000 2.967 292 H HA 0.390 4.946 4.556 -0.001 0.000 0.318 292 H C -1.347 174.026 175.328 0.074 0.000 1.375 292 H CA -0.970 55.136 56.048 0.095 0.000 1.132 292 H CB 0.441 30.312 29.762 0.182 0.000 1.848 292 H HN 0.388 nan 8.280 nan 0.000 0.524 293 I N 2.112 122.761 120.570 0.131 0.000 2.418 293 I HA 0.140 4.310 4.170 -0.001 0.000 0.287 293 I C -0.256 176.011 176.117 0.249 0.000 1.008 293 I CA -0.620 60.745 61.300 0.108 0.000 1.104 293 I CB 1.501 39.535 38.000 0.056 0.000 1.264 293 I HN 0.455 nan 8.210 nan 0.000 0.438 294 H N 5.535 124.712 119.070 0.178 0.000 2.620 294 H HA 0.344 4.899 4.556 -0.001 0.000 0.313 294 H C 0.435 175.783 175.328 0.035 0.000 1.075 294 H CA -0.069 55.978 56.048 -0.001 0.000 1.397 294 H CB 2.008 31.569 29.762 -0.334 0.000 1.446 294 H HN 0.769 nan 8.280 nan 0.000 0.493 295 A N 4.135 127.103 122.820 0.247 0.000 2.169 295 A HA -0.046 4.274 4.320 -0.001 0.000 0.212 295 A C 0.496 178.369 177.584 0.483 0.000 1.153 295 A CA -0.241 51.991 52.037 0.325 0.000 0.756 295 A CB -0.613 18.541 19.000 0.257 0.000 0.813 295 A HN 0.981 nan 8.150 nan 0.000 0.471 296 W N -0.841 120.817 121.300 0.596 0.000 6.199 296 W HA -0.268 4.391 4.660 -0.000 0.000 0.416 296 W C 0.880 177.587 176.519 0.313 0.000 1.636 296 W CA 0.608 58.179 57.345 0.376 0.000 1.040 296 W CB -1.986 27.569 29.460 0.160 0.000 2.854 296 W HN 0.712 nan 8.180 nan 0.000 1.467 297 H N 0.036 119.299 119.070 0.322 0.000 2.357 297 H HA 0.140 4.696 4.556 -0.001 0.000 0.301 297 H C 0.854 176.270 175.328 0.147 0.000 1.082 297 H CA 2.477 58.630 56.048 0.175 0.000 1.342 297 H CB 0.206 29.978 29.762 0.018 0.000 1.389 297 H HN 0.264 nan 8.280 nan 0.000 0.511 298 L N -0.631 120.568 121.223 -0.040 0.000 2.409 298 L HA 0.247 4.586 4.340 -0.001 0.000 0.262 298 L C -1.387 175.631 176.870 0.246 0.000 0.992 298 L CA -1.078 53.708 54.840 -0.091 0.000 0.817 298 L CB 2.421 44.240 42.059 -0.399 0.000 1.350 298 L HN 0.002 nan 8.230 nan 0.000 0.411 299 F N 3.359 123.366 119.950 0.096 0.000 2.307 299 F HA 0.562 5.089 4.527 -0.000 0.000 0.369 299 F C -0.314 175.452 175.800 -0.056 0.000 1.076 299 F CA -0.352 57.706 58.000 0.098 0.000 1.149 299 F CB 0.506 39.432 39.000 -0.123 0.000 1.410 299 F HN 0.188 nan 8.300 nan 0.000 0.481 300 I N 6.803 127.158 120.570 -0.359 0.000 2.440 300 I HA 0.384 4.554 4.170 -0.001 0.000 0.294 300 I C -0.114 175.824 176.117 -0.298 0.000 0.995 300 I CA -0.763 60.393 61.300 -0.239 0.000 1.306 300 I CB 1.331 39.260 38.000 -0.118 0.000 1.407 300 I HN 0.444 nan 8.210 nan 0.000 0.501 301 I N 2.555 123.035 120.570 -0.151 0.000 2.785 301 I HA 0.663 4.832 4.170 -0.001 0.000 0.302 301 I C -0.724 175.367 176.117 -0.044 0.000 1.069 301 I CA -1.113 60.148 61.300 -0.065 0.000 1.045 301 I CB 1.911 39.911 38.000 -0.000 0.000 1.236 301 I HN 0.370 nan 8.210 nan 0.000 0.429 302 R N 3.008 123.519 120.500 0.019 0.000 2.346 302 R HA 0.658 4.997 4.340 -0.001 0.000 0.311 302 R C -1.061 175.270 176.300 0.052 0.000 0.983 302 R CA -0.578 55.517 56.100 -0.008 0.000 0.880 302 R CB 1.934 32.248 30.300 0.023 0.000 1.100 302 R HN 0.584 nan 8.270 nan 0.000 0.453 303 V N 2.914 122.818 119.914 -0.017 0.000 2.250 303 V HA 0.164 4.284 4.120 -0.001 0.000 0.268 303 V C -0.618 175.457 176.094 -0.033 0.000 1.043 303 V CA -0.803 61.540 62.300 0.072 0.000 0.814 303 V CB 0.889 32.735 31.823 0.038 0.000 1.072 303 V HN 0.709 nan 8.190 nan 0.000 0.451 304 D N 2.181 122.570 120.400 -0.018 0.000 2.316 304 D HA 0.144 4.784 4.640 -0.001 0.000 0.245 304 D C 1.275 177.575 176.300 -0.000 0.000 1.171 304 D CA -0.141 53.824 54.000 -0.058 0.000 0.856 304 D CB 1.147 41.961 40.800 0.024 0.000 1.090 304 D HN 0.618 nan 8.370 nan 0.000 0.476 305 E N 3.290 123.480 120.200 -0.017 0.000 2.114 305 E HA -0.324 4.025 4.350 -0.001 0.000 0.199 305 E C 1.593 178.201 176.600 0.014 0.000 1.008 305 E CA 1.467 57.869 56.400 0.004 0.000 0.810 305 E CB -0.012 29.684 29.700 -0.007 0.000 0.739 305 E HN 0.632 nan 8.360 nan 0.000 0.456 306 A N 0.457 123.291 122.820 0.022 0.000 2.067 306 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 306 A C 2.106 179.704 177.584 0.024 0.000 1.158 306 A CA 1.193 53.247 52.037 0.028 0.000 0.661 306 A CB -0.268 18.759 19.000 0.044 0.000 0.801 306 A HN 0.179 nan 8.150 nan 0.000 0.452 307 R N -1.579 118.935 120.500 0.025 0.000 2.146 307 R HA 0.029 4.369 4.340 -0.001 0.000 0.206 307 R C 1.597 177.871 176.300 -0.043 0.000 1.049 307 R CA 1.315 57.418 56.100 0.006 0.000 1.029 307 R CB -0.043 30.277 30.300 0.033 0.000 0.949 307 R HN 0.546 nan 8.270 nan 0.000 0.471 308 C N -1.119 118.157 119.300 -0.041 0.000 2.551 308 C HA 0.389 4.849 4.460 -0.001 0.000 0.277 308 C C 1.599 176.569 174.990 -0.033 0.000 1.349 308 C CA 0.347 59.311 59.018 -0.091 0.000 1.750 308 C CB 0.348 28.089 27.740 0.001 0.000 2.058 308 C HN 0.797 nan 8.230 nan 0.000 0.518 309 G N 0.683 109.484 108.800 0.001 0.000 2.195 309 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.246 309 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.246 309 G C -0.062 174.856 174.900 0.030 0.000 0.984 309 G CA 0.382 45.489 45.100 0.012 0.000 0.633 309 G HN 0.561 nan 8.290 nan 0.000 0.525 310 I N 1.466 122.068 120.570 0.053 0.000 2.828 310 I HA 0.657 4.826 4.170 -0.001 0.000 0.302 310 I C 0.842 176.986 176.117 0.045 0.000 1.101 310 I CA -0.180 61.154 61.300 0.057 0.000 1.031 310 I CB 1.976 40.029 38.000 0.088 0.000 1.231 310 I HN 0.279 nan 8.210 nan 0.000 0.427 311 T N 2.581 117.144 114.554 0.016 0.000 2.816 311 T HA 0.274 4.623 4.350 -0.001 0.000 0.282 311 T C 1.144 175.831 174.700 -0.022 0.000 0.993 311 T CA -0.407 61.686 62.100 -0.012 0.000 0.994 311 T CB 1.301 70.154 68.868 -0.024 0.000 1.025 311 T HN 0.705 nan 8.240 nan 0.000 0.529 312 R N 0.576 121.043 120.500 -0.055 0.000 2.073 312 R HA -0.118 4.222 4.340 -0.001 0.000 0.234 312 R C 1.391 177.650 176.300 -0.067 0.000 1.134 312 R CA 2.099 58.154 56.100 -0.076 0.000 0.952 312 R CB -1.140 29.098 30.300 -0.105 0.000 0.850 312 R HN 0.760 nan 8.270 nan 0.000 0.433 313 D N 0.475 120.842 120.400 -0.054 0.000 2.117 313 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 313 D C 1.782 178.065 176.300 -0.028 0.000 0.987 313 D CA 1.722 55.697 54.000 -0.040 0.000 0.829 313 D CB -0.376 40.406 40.800 -0.031 0.000 0.961 313 D HN 0.359 nan 8.370 nan 0.000 0.460 314 A N 0.654 123.462 122.820 -0.021 0.000 1.933 314 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 314 A C 2.248 179.823 177.584 -0.014 0.000 1.175 314 A CA 1.054 53.085 52.037 -0.009 0.000 0.628 314 A CB -0.831 18.169 19.000 0.001 0.000 0.814 314 A HN 0.296 nan 8.150 nan 0.000 0.444 315 L N -0.918 120.287 121.223 -0.029 0.000 2.017 315 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 315 L C 2.641 179.470 176.870 -0.067 0.000 1.073 315 L CA 1.878 56.683 54.840 -0.058 0.000 0.745 315 L CB -0.246 41.745 42.059 -0.113 0.000 0.894 315 L HN 0.432 nan 8.230 nan 0.000 0.432 316 M N -0.632 118.929 119.600 -0.065 0.000 2.108 316 M HA -0.211 4.269 4.480 -0.001 0.000 0.261 316 M C 2.373 178.669 176.300 -0.007 0.000 1.066 316 M CA 1.878 57.151 55.300 -0.046 0.000 1.107 316 M CB -0.599 31.971 32.600 -0.049 0.000 1.356 316 M HN 0.472 nan 8.290 nan 0.000 0.406 317 A N -0.715 122.104 122.820 -0.002 0.000 1.969 317 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 317 A C 2.255 179.852 177.584 0.022 0.000 1.169 317 A CA 1.994 54.042 52.037 0.018 0.000 0.635 317 A CB -0.756 18.252 19.000 0.012 0.000 0.810 317 A HN 0.479 nan 8.150 nan 0.000 0.445 318 S N -0.647 115.057 115.700 0.008 0.000 2.356 318 S HA -0.124 4.346 4.470 -0.001 0.000 0.223 318 S C 1.894 176.501 174.600 0.011 0.000 1.032 318 S CA 1.502 59.708 58.200 0.011 0.000 1.005 318 S CB -0.399 62.804 63.200 0.005 0.000 0.867 318 S HN 0.277 nan 8.310 nan 0.000 0.449 319 L N 2.119 123.339 121.223 -0.005 0.000 2.042 319 L HA 0.006 4.346 4.340 -0.001 0.000 0.210 319 L C 2.481 179.366 176.870 0.025 0.000 1.076 319 L CA 1.882 56.714 54.840 -0.013 0.000 0.749 319 L CB -1.035 41.000 42.059 -0.040 0.000 0.893 319 L HN 0.370 nan 8.230 nan 0.000 0.432 320 K N -1.439 119.007 120.400 0.077 0.000 2.147 320 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 320 K C 1.902 178.602 176.600 0.166 0.000 1.049 320 K CA 1.602 57.996 56.287 0.179 0.000 0.936 320 K CB 0.017 32.619 32.500 0.170 0.000 0.722 320 K HN 0.279 nan 8.250 nan 0.000 0.446 321 T N 0.826 115.435 114.554 0.092 0.000 2.788 321 T HA -0.077 4.273 4.350 -0.001 0.000 0.268 321 T C 1.296 176.036 174.700 0.068 0.000 1.044 321 T CA 1.274 63.418 62.100 0.073 0.000 1.139 321 T CB 0.004 68.899 68.868 0.046 0.000 0.867 321 T HN 0.253 nan 8.240 nan 0.000 0.454 322 K N 0.245 120.672 120.400 0.046 0.000 2.487 322 K HA 0.242 4.561 4.320 -0.001 0.000 0.192 322 K C 1.239 177.843 176.600 0.007 0.000 1.027 322 K CA 0.322 56.622 56.287 0.020 0.000 1.054 322 K CB 0.208 32.705 32.500 -0.005 0.000 0.824 322 K HN 0.363 nan 8.250 nan 0.000 0.510 323 G N 1.697 110.526 108.800 0.049 0.000 2.149 323 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.235 323 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.235 323 G C -0.082 174.534 174.900 -0.473 0.000 1.018 323 G CA -0.219 44.883 45.100 0.002 0.000 0.728 323 G HN 0.251 nan 8.290 nan 0.000 0.508 324 I N 1.026 121.405 120.570 -0.318 0.000 2.389 324 I HA 0.563 4.732 4.170 -0.001 0.000 0.288 324 I C 0.973 176.949 176.117 -0.234 0.000 0.999 324 I CA -0.635 60.446 61.300 -0.364 0.000 1.129 324 I CB 1.807 39.712 38.000 -0.157 0.000 1.288 324 I HN 0.138 nan 8.210 nan 0.000 0.444 325 G N 3.668 112.306 108.800 -0.270 0.000 2.400 325 G HA2 0.659 4.619 3.960 -0.001 0.000 0.301 325 G HA3 0.659 4.619 3.960 -0.001 0.000 0.301 325 G C -0.342 174.687 174.900 0.215 0.000 1.154 325 G CA -0.173 45.047 45.100 0.200 0.000 0.852 325 G HN 0.603 nan 8.290 nan 0.000 0.511 326 T N -1.517 113.156 114.554 0.199 0.000 2.896 326 T HA 0.780 5.129 4.350 -0.001 0.000 0.297 326 T C 0.077 174.679 174.700 -0.164 0.000 1.108 326 T CA -0.370 61.749 62.100 0.031 0.000 1.004 326 T CB 2.051 70.881 68.868 -0.064 0.000 1.159 326 T HN 0.945 nan 8.240 nan 0.000 0.499 327 G N -0.490 107.929 108.800 -0.636 0.000 2.568 327 G HA2 0.633 4.592 3.960 -0.001 0.000 0.313 327 G HA3 0.633 4.592 3.960 -0.001 0.000 0.313 327 G C -1.492 173.021 174.900 -0.646 0.000 1.227 327 G CA -0.869 43.699 45.100 -0.886 0.000 0.979 327 G HN 1.057 nan 8.290 nan 0.000 0.486 328 L N 1.556 122.322 121.223 -0.761 0.000 2.401 328 L HA 0.598 4.937 4.340 -0.001 0.000 0.263 328 L C -1.109 175.298 176.870 -0.773 0.000 1.004 328 L CA -0.803 53.715 54.840 -0.537 0.000 0.881 328 L CB -0.212 41.694 42.059 -0.255 0.000 1.219 328 L HN 0.807 nan 8.230 nan 0.000 0.441 329 H N 4.533 123.332 119.070 -0.450 0.000 2.736 329 H HA 0.706 5.261 4.556 -0.001 0.000 0.271 329 H C -0.986 174.071 175.328 -0.451 0.000 1.184 329 H CA -0.174 55.276 56.048 -0.997 0.000 1.378 329 H CB 0.685 29.729 29.762 -1.196 0.000 1.428 329 H HN 0.612 nan 8.280 nan 0.000 0.500 330 F N -0.260 119.857 119.950 0.278 0.000 2.643 330 F HA 0.378 4.905 4.527 0.000 0.000 0.314 330 F C 0.238 176.111 175.800 0.121 0.000 1.096 330 F CA -1.276 56.841 58.000 0.196 0.000 0.953 330 F CB 1.543 40.734 39.000 0.319 0.000 1.345 330 F HN 0.218 nan 8.300 nan 0.000 0.468 331 R N 1.931 122.615 120.500 0.308 0.000 2.288 331 R HA 0.547 4.887 4.340 -0.001 0.000 0.330 331 R C -0.298 176.105 176.300 0.172 0.000 1.069 331 R CA -0.281 55.920 56.100 0.170 0.000 0.941 331 R CB 0.218 30.594 30.300 0.127 0.000 0.998 331 R HN 0.803 nan 8.270 nan 0.000 0.452 332 A N 4.046 126.942 122.820 0.126 0.000 2.603 332 A HA 0.035 4.354 4.320 -0.001 0.000 0.235 332 A C 1.465 179.067 177.584 0.031 0.000 1.035 332 A CA 0.790 52.894 52.037 0.112 0.000 0.755 332 A CB 0.144 19.228 19.000 0.141 0.000 0.954 332 A HN 1.022 nan 8.150 nan 0.000 0.511 333 A N 2.011 124.822 122.820 -0.015 0.000 1.892 333 A HA -0.229 4.090 4.320 -0.001 0.000 0.218 333 A C 1.860 179.410 177.584 -0.057 0.000 1.188 333 A CA 2.032 53.973 52.037 -0.160 0.000 0.631 333 A CB -0.998 17.773 19.000 -0.380 0.000 0.822 333 A HN 1.288 nan 8.150 nan 0.000 0.447 334 H N -0.040 118.980 119.070 -0.085 0.000 2.561 334 H HA -0.035 4.520 4.556 -0.001 0.000 0.278 334 H C 1.381 176.766 175.328 0.094 0.000 1.014 334 H CA 1.752 57.819 56.048 0.032 0.000 1.211 334 H CB -0.934 28.809 29.762 -0.031 0.000 1.365 334 H HN 0.513 nan 8.280 nan 0.000 0.594 335 T N -2.213 112.151 114.554 -0.317 0.000 3.086 335 T HA 0.139 4.489 4.350 -0.001 0.000 0.250 335 T C 0.554 175.231 174.700 -0.038 0.000 1.074 335 T CA -0.473 61.484 62.100 -0.237 0.000 0.988 335 T CB 0.240 68.955 68.868 -0.255 0.000 0.988 335 T HN 0.331 nan 8.240 nan 0.000 0.530 336 Q N 1.062 120.897 119.800 0.058 0.000 2.230 336 Q HA 0.368 4.708 4.340 -0.001 0.000 0.248 336 Q C 1.000 177.087 176.000 0.144 0.000 0.915 336 Q CA -0.648 55.222 55.803 0.112 0.000 0.900 336 Q CB 2.059 30.887 28.738 0.150 0.000 1.229 336 Q HN 0.202 nan 8.270 nan 0.000 0.439 337 K N 1.484 121.938 120.400 0.091 0.000 2.023 337 K HA -0.354 3.965 4.320 -0.001 0.000 0.227 337 K C 1.811 178.431 176.600 0.034 0.000 1.054 337 K CA 2.330 58.649 56.287 0.054 0.000 0.977 337 K CB -0.367 32.159 32.500 0.043 0.000 0.733 337 K HN 0.675 nan 8.250 nan 0.000 0.451 338 Y N 0.031 120.272 120.300 -0.099 0.000 2.114 338 Y HA -0.316 4.233 4.550 -0.002 0.000 0.282 338 Y C 1.956 177.667 175.900 -0.315 0.000 1.165 338 Y CA 2.240 60.182 58.100 -0.265 0.000 1.148 338 Y CB -0.458 37.740 38.460 -0.437 0.000 0.972 338 Y HN 0.269 nan 8.280 nan 0.000 0.504 339 Y N -0.314 120.052 120.300 0.110 0.000 2.314 339 Y HA -0.094 4.455 4.550 -0.001 0.000 0.293 339 Y C 2.546 178.500 175.900 0.091 0.000 1.129 339 Y CA 1.272 59.457 58.100 0.142 0.000 1.201 339 Y CB -0.334 38.290 38.460 0.273 0.000 0.999 339 Y HN -0.014 nan 8.280 nan 0.000 0.541 340 R N 0.441 121.020 120.500 0.133 0.000 2.081 340 R HA -0.170 4.169 4.340 -0.001 0.000 0.235 340 R C 1.873 178.161 176.300 -0.021 0.000 1.131 340 R CA 1.821 57.964 56.100 0.071 0.000 0.960 340 R CB -0.319 29.995 30.300 0.024 0.000 0.856 340 R HN 0.498 nan 8.270 nan 0.000 0.436 341 E N -0.052 120.070 120.200 -0.130 0.000 2.208 341 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 341 E C 2.049 178.464 176.600 -0.309 0.000 0.988 341 E CA 0.613 56.895 56.400 -0.198 0.000 0.828 341 E CB -0.001 29.569 29.700 -0.217 0.000 0.763 341 E HN 0.223 nan 8.360 nan 0.000 0.478 342 R N 0.159 120.366 120.500 -0.490 0.000 2.127 342 R HA 0.006 4.345 4.340 -0.001 0.000 0.217 342 R C 0.163 176.016 176.300 -0.744 0.000 1.074 342 R CA 0.718 56.377 56.100 -0.734 0.000 0.991 342 R CB 0.279 29.911 30.300 -1.114 0.000 0.895 342 R HN 0.004 nan 8.270 nan 0.000 0.450 343 F N 1.199 121.109 119.950 -0.066 0.000 2.523 343 F HA 0.382 4.909 4.527 -0.000 0.000 0.322 343 F C -1.691 174.115 175.800 0.010 0.000 1.361 343 F CA -2.096 55.900 58.000 -0.006 0.000 1.151 343 F CB 1.876 40.907 39.000 0.051 0.000 1.391 343 F HN -0.005 nan 8.300 nan 0.000 0.566 344 P HA -0.146 nan 4.420 nan 0.000 0.218 344 P C 1.402 178.751 177.300 0.081 0.000 1.149 344 P CA 1.503 64.641 63.100 0.063 0.000 0.817 344 P CB -0.028 31.674 31.700 0.005 0.000 0.785 345 T N -3.557 111.049 114.554 0.086 0.000 3.107 345 T HA 0.132 4.482 4.350 -0.001 0.000 0.249 345 T C 0.741 175.484 174.700 0.072 0.000 1.096 345 T CA -0.444 61.696 62.100 0.066 0.000 1.012 345 T CB -0.801 68.094 68.868 0.046 0.000 0.977 345 T HN -0.118 nan 8.240 nan 0.000 0.527 346 L N 4.342 125.631 121.223 0.109 0.000 2.477 346 L HA 0.398 4.737 4.340 -0.001 0.000 0.272 346 L C 0.014 176.908 176.870 0.041 0.000 1.157 346 L CA 0.492 55.358 54.840 0.044 0.000 0.889 346 L CB 0.073 42.152 42.059 0.033 0.000 1.158 346 L HN 0.424 nan 8.230 nan 0.000 0.473 347 T N 3.815 118.350 114.554 -0.033 0.000 2.848 347 T HA 0.662 5.012 4.350 -0.001 0.000 0.285 347 T C -0.415 174.220 174.700 -0.109 0.000 0.995 347 T CA -0.679 61.416 62.100 -0.008 0.000 0.970 347 T CB 1.048 69.927 68.868 0.018 0.000 0.976 347 T HN 0.502 nan 8.240 nan 0.000 0.441 348 L N 4.253 125.416 121.223 -0.101 0.000 2.481 348 L HA 0.324 4.663 4.340 -0.001 0.000 0.255 348 L C -2.076 174.785 176.870 -0.016 0.000 1.192 348 L CA -2.218 52.526 54.840 -0.161 0.000 0.924 348 L CB 1.993 43.839 42.059 -0.355 0.000 1.179 348 L HN 0.397 nan 8.230 nan 0.000 0.491 349 P HA -0.190 nan 4.420 nan 0.000 0.215 349 P C 0.838 178.201 177.300 0.105 0.000 1.163 349 P CA 1.377 64.514 63.100 0.061 0.000 0.894 349 P CB 0.360 32.075 31.700 0.025 0.000 0.791 350 D N -1.472 118.961 120.400 0.055 0.000 2.144 350 D HA -0.094 4.546 4.640 -0.001 0.000 0.199 350 D C 1.896 178.281 176.300 0.140 0.000 0.984 350 D CA 1.334 55.384 54.000 0.083 0.000 0.834 350 D CB -0.873 39.944 40.800 0.029 0.000 0.955 350 D HN 0.163 nan 8.370 nan 0.000 0.465 351 T N 1.195 115.802 114.554 0.088 0.000 2.708 351 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 351 T C 1.837 176.636 174.700 0.165 0.000 1.037 351 T CA 1.170 63.334 62.100 0.107 0.000 1.146 351 T CB -0.149 68.765 68.868 0.076 0.000 0.865 351 T HN 0.277 nan 8.240 nan 0.000 0.435 352 E N -0.290 120.027 120.200 0.195 0.000 2.106 352 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 352 E C 1.859 178.547 176.600 0.146 0.000 0.984 352 E CA 0.813 57.312 56.400 0.164 0.000 0.806 352 E CB -0.170 29.630 29.700 0.167 0.000 0.750 352 E HN 0.570 nan 8.360 nan 0.000 0.458 353 W N 2.298 123.612 121.300 0.023 0.000 2.335 353 W HA -0.170 4.490 4.660 -0.001 0.000 0.311 353 W C 1.886 178.410 176.519 0.007 0.000 1.213 353 W CA 1.507 58.860 57.345 0.012 0.000 1.274 353 W CB -0.135 29.329 29.460 0.007 0.000 1.148 353 W HN -0.029 nan 8.180 nan 0.000 0.498 354 N N -0.375 118.463 118.700 0.230 0.000 2.142 354 N HA -0.184 4.556 4.740 -0.001 0.000 0.186 354 N C 1.908 177.391 175.510 -0.046 0.000 1.023 354 N CA 1.635 54.724 53.050 0.065 0.000 0.852 354 N CB -0.904 37.672 38.487 0.148 0.000 0.998 354 N HN 0.148 nan 8.380 nan 0.000 0.424 355 S N 1.041 116.747 115.700 0.009 0.000 2.383 355 S HA -0.128 4.341 4.470 -0.001 0.000 0.229 355 S C 1.539 176.103 174.600 -0.060 0.000 1.030 355 S CA 1.250 59.452 58.200 0.003 0.000 1.002 355 S CB -0.038 63.185 63.200 0.038 0.000 0.829 355 S HN 0.331 nan 8.310 nan 0.000 0.467 356 E N -0.426 119.703 120.200 -0.118 0.000 2.371 356 E HA 0.087 4.437 4.350 -0.001 0.000 0.194 356 E C 2.017 178.492 176.600 -0.208 0.000 1.012 356 E CA 0.429 56.737 56.400 -0.153 0.000 0.860 356 E CB 0.172 29.768 29.700 -0.173 0.000 0.811 356 E HN 0.429 nan 8.360 nan 0.000 0.502 357 R N 0.305 120.641 120.500 -0.273 0.000 2.446 357 R HA 0.237 4.576 4.340 -0.001 0.000 0.254 357 R C 0.728 176.914 176.300 -0.190 0.000 0.918 357 R CA -0.135 55.792 56.100 -0.288 0.000 1.069 357 R CB 0.527 30.500 30.300 -0.545 0.000 1.194 357 R HN 0.137 nan 8.270 nan 0.000 0.534 358 I N -0.725 119.760 120.570 -0.141 0.000 2.713 358 I HA 0.498 4.667 4.170 -0.001 0.000 0.300 358 I C 0.155 176.197 176.117 -0.125 0.000 1.009 358 I CA -0.872 60.363 61.300 -0.108 0.000 1.305 358 I CB 1.251 39.211 38.000 -0.066 0.000 1.430 358 I HN 0.010 nan 8.210 nan 0.000 0.546 359 C N 1.692 120.910 119.300 -0.136 0.000 3.239 359 C HA 0.688 5.148 4.460 -0.001 0.000 0.329 359 C C -0.487 174.402 174.990 -0.168 0.000 1.252 359 C CA -0.533 58.382 59.018 -0.171 0.000 1.323 359 C CB 1.141 28.777 27.740 -0.174 0.000 1.663 359 C HN 0.860 nan 8.230 nan 0.000 0.487 360 S N 1.980 117.555 115.700 -0.208 0.000 2.433 360 S HA 0.661 5.131 4.470 -0.001 0.000 0.310 360 S C -0.207 174.304 174.600 -0.148 0.000 1.097 360 S CA -0.446 57.644 58.200 -0.183 0.000 1.103 360 S CB 0.688 63.755 63.200 -0.222 0.000 0.992 360 S HN 0.671 nan 8.310 nan 0.000 0.469 361 L N 3.386 124.570 121.223 -0.066 0.000 2.421 361 L HA 0.412 4.752 4.340 -0.001 0.000 0.263 361 L C -2.239 174.737 176.870 0.177 0.000 1.122 361 L CA -2.570 52.261 54.840 -0.016 0.000 0.804 361 L CB 0.105 42.040 42.059 -0.207 0.000 1.150 361 L HN 0.299 nan 8.230 nan 0.000 0.457 362 P HA 0.041 nan 4.420 nan 0.000 0.260 362 P C -0.971 176.588 177.300 0.430 0.000 1.172 362 P CA 0.330 63.684 63.100 0.423 0.000 0.760 362 P CB 0.354 32.260 31.700 0.343 0.000 0.773 363 L N 6.615 128.111 121.223 0.454 0.000 2.753 363 L HA 0.573 4.912 4.340 -0.001 0.000 0.259 363 L C -1.591 175.508 176.870 0.381 0.000 0.958 363 L CA -0.262 54.770 54.840 0.320 0.000 0.955 363 L CB 0.391 42.656 42.059 0.344 0.000 1.317 363 L HN 0.324 nan 8.230 nan 0.000 0.436 364 F N 2.831 122.858 119.950 0.128 0.000 2.678 364 F HA 0.715 5.242 4.527 -0.001 0.000 0.308 364 F C -2.413 173.426 175.800 0.065 0.000 1.118 364 F CA -1.708 56.348 58.000 0.093 0.000 0.959 364 F CB 0.489 39.522 39.000 0.054 0.000 1.305 364 F HN 0.066 nan 8.300 nan 0.000 0.443 365 P HA -0.122 nan 4.420 nan 0.000 0.216 365 P C 0.415 177.745 177.300 0.051 0.000 1.150 365 P CA 1.636 64.794 63.100 0.096 0.000 0.843 365 P CB 0.177 31.953 31.700 0.127 0.000 0.787 366 D N -1.735 118.777 120.400 0.186 0.000 2.340 366 D HA 0.047 4.686 4.640 -0.001 0.000 0.220 366 D C 0.806 177.098 176.300 -0.012 0.000 1.039 366 D CA 0.119 54.206 54.000 0.146 0.000 0.866 366 D CB -0.379 40.574 40.800 0.255 0.000 0.913 366 D HN 0.249 nan 8.370 nan 0.000 0.523 367 M N 1.814 121.113 119.600 -0.502 0.000 2.252 367 M HA -0.008 4.472 4.480 -0.001 0.000 0.348 367 M C 0.625 176.749 176.300 -0.293 0.000 1.334 367 M CA 0.351 55.215 55.300 -0.727 0.000 1.071 367 M CB 0.560 32.488 32.600 -1.121 0.000 1.763 367 M HN -0.048 nan 8.290 nan 0.000 0.452 368 T N 0.241 114.700 114.554 -0.159 0.000 2.910 368 T HA 0.309 4.659 4.350 -0.001 0.000 0.279 368 T C 0.639 175.299 174.700 -0.067 0.000 0.989 368 T CA -0.699 61.346 62.100 -0.093 0.000 0.968 368 T CB 1.269 70.116 68.868 -0.036 0.000 1.135 368 T HN 0.762 nan 8.240 nan 0.000 0.562 369 E N 0.418 120.589 120.200 -0.049 0.000 2.107 369 E HA 0.033 4.383 4.350 -0.001 0.000 0.191 369 E C 2.638 179.253 176.600 0.026 0.000 0.982 369 E CA 1.576 57.978 56.400 0.002 0.000 0.809 369 E CB -0.912 28.775 29.700 -0.021 0.000 0.756 369 E HN 0.866 nan 8.360 nan 0.000 0.459 370 S N 0.979 116.679 115.700 -0.001 0.000 2.365 370 S HA -0.276 4.193 4.470 -0.001 0.000 0.225 370 S C 1.762 176.357 174.600 -0.008 0.000 1.039 370 S CA 1.925 60.123 58.200 -0.003 0.000 1.033 370 S CB -0.761 62.437 63.200 -0.003 0.000 0.887 370 S HN 0.205 nan 8.310 nan 0.000 0.447 371 D N 0.143 120.541 120.400 -0.004 0.000 2.088 371 D HA -0.102 4.538 4.640 -0.001 0.000 0.191 371 D C 1.626 177.908 176.300 -0.030 0.000 0.992 371 D CA 1.347 55.341 54.000 -0.010 0.000 0.831 371 D CB -0.712 40.078 40.800 -0.017 0.000 0.973 371 D HN 0.491 nan 8.370 nan 0.000 0.447 372 F N 1.872 121.716 119.950 -0.177 0.000 2.027 372 F HA -0.269 4.258 4.527 -0.001 0.000 0.297 372 F C 2.104 177.797 175.800 -0.178 0.000 1.129 372 F CA 2.071 59.923 58.000 -0.247 0.000 1.195 372 F CB -0.585 38.218 39.000 -0.330 0.000 0.960 372 F HN -0.141 nan 8.300 nan 0.000 0.485 373 D N -0.556 119.753 120.400 -0.152 0.000 2.190 373 D HA -0.227 4.413 4.640 -0.001 0.000 0.200 373 D C 2.407 178.599 176.300 -0.179 0.000 0.992 373 D CA 1.363 55.252 54.000 -0.186 0.000 0.854 373 D CB -0.244 40.540 40.800 -0.026 0.000 0.936 373 D HN 0.277 nan 8.370 nan 0.000 0.462 374 R N -0.304 120.117 120.500 -0.130 0.000 2.096 374 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 374 R C 1.905 178.130 176.300 -0.125 0.000 1.127 374 R CA 1.118 57.159 56.100 -0.098 0.000 0.968 374 R CB -0.189 30.069 30.300 -0.069 0.000 0.861 374 R HN 0.101 nan 8.270 nan 0.000 0.440 375 V N 1.257 121.058 119.914 -0.188 0.000 2.270 375 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 375 V C 2.376 178.360 176.094 -0.183 0.000 1.043 375 V CA 1.470 63.667 62.300 -0.172 0.000 1.014 375 V CB -0.360 31.366 31.823 -0.162 0.000 0.645 375 V HN 0.313 nan 8.190 nan 0.000 0.447 376 I N 0.338 120.721 120.570 -0.312 0.000 2.286 376 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 376 I C 2.500 178.618 176.117 0.002 0.000 1.115 376 I CA 1.859 63.044 61.300 -0.191 0.000 1.392 376 I CB -1.817 36.013 38.000 -0.284 0.000 1.065 376 I HN 0.336 nan 8.210 nan 0.000 0.418 377 T N 1.250 115.789 114.554 -0.026 0.000 2.867 377 T HA -0.040 4.310 4.350 -0.001 0.000 0.268 377 T C 2.026 176.750 174.700 0.040 0.000 1.057 377 T CA 1.339 63.459 62.100 0.035 0.000 1.136 377 T CB -0.140 68.723 68.868 -0.009 0.000 0.874 377 T HN 0.459 nan 8.240 nan 0.000 0.466 378 A N 1.045 123.860 122.820 -0.009 0.000 1.929 378 A HA 0.126 4.446 4.320 -0.001 0.000 0.216 378 A C 2.260 179.847 177.584 0.005 0.000 1.176 378 A CA 0.840 52.872 52.037 -0.008 0.000 0.628 378 A CB -0.647 18.331 19.000 -0.038 0.000 0.816 378 A HN 0.445 nan 8.150 nan 0.000 0.444 379 L N -1.278 119.934 121.223 -0.018 0.000 2.017 379 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 379 L C 2.688 179.580 176.870 0.037 0.000 1.073 379 L CA 1.369 56.203 54.840 -0.009 0.000 0.745 379 L CB -0.810 41.219 42.059 -0.050 0.000 0.894 379 L HN 0.479 nan 8.230 nan 0.000 0.432 380 H N -0.519 118.600 119.070 0.081 0.000 2.353 380 H HA -0.169 4.386 4.556 -0.001 0.000 0.300 380 H C 2.458 177.817 175.328 0.051 0.000 1.090 380 H CA 1.618 57.703 56.048 0.063 0.000 1.327 380 H CB -0.153 29.624 29.762 0.025 0.000 1.383 380 H HN 0.307 nan 8.280 nan 0.000 0.508 381 Q N 0.036 119.924 119.800 0.146 0.000 2.096 381 Q HA -0.145 4.195 4.340 -0.001 0.000 0.208 381 Q C 2.684 178.732 176.000 0.080 0.000 0.993 381 Q CA 1.529 57.385 55.803 0.088 0.000 0.862 381 Q CB -1.137 27.634 28.738 0.056 0.000 0.915 381 Q HN 0.499 nan 8.270 nan 0.000 0.416 382 I N -0.617 120.005 120.570 0.086 0.000 2.703 382 I HA 0.364 4.534 4.170 -0.001 0.000 0.259 382 I C 1.359 177.556 176.117 0.133 0.000 1.151 382 I CA 0.454 61.811 61.300 0.094 0.000 1.470 382 I CB -0.632 37.415 38.000 0.079 0.000 1.112 382 I HN 0.522 nan 8.210 nan 0.000 0.437 383 A N 1.152 124.070 122.820 0.163 0.000 2.981 383 A HA 0.559 4.879 4.320 -0.001 0.000 0.280 383 A C 1.189 178.783 177.584 0.017 0.000 1.797 383 A CA 0.582 52.672 52.037 0.087 0.000 1.456 383 A CB -1.687 17.298 19.000 -0.026 0.000 1.057 383 A HN 1.586 nan 8.150 nan 0.000 0.602 384 G N 0.000 108.813 108.800 0.022 0.000 5.446 384 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 384 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 384 G CA 0.000 45.108 45.100 0.013 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925