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 3mv2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDYFNIKQNY YTGNFVQCLQ EIEKFSKVTD NTLLFYKAKT LLALGQYQSQ DATA SEQUENCE DPTSKLGKVL DLYVQFLDTK NIEELENLLK DKQNSPYELY LLATAQAILG DATA SEQUENCE DLDKSLETCV EGIDNDEAEG TTELLLLAIE VALLNNNVST ASTIFDNYTN DATA SEQUENCE AIEDTVSGDN EMILNLAESY IKFATNKETA TSNFYYYEEL SQTFPTWKTQ DATA SEQUENCE LGLLNLHLQQ RNIAEAQGIV ELLLSDYYSV EQKENAVLYK PTFLANQITL DATA SEQUENCE ALMQGLDTED LTNQLVKLDH EHAFIKHHQE IDAKFDELVR KYD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 D N 0.734 121.045 120.400 -0.149 0.000 2.826 2 D HA 0.185 4.825 4.640 -0.000 0.000 0.247 2 D C -0.317 175.894 176.300 -0.148 0.000 1.238 2 D CA 0.206 54.013 54.000 -0.321 0.000 0.894 2 D CB -1.379 39.389 40.800 -0.052 0.000 1.100 2 D HN 0.640 nan 8.370 nan 0.000 0.453 3 Y N -3.279 117.105 120.300 0.140 0.000 3.414 3 Y HA -0.407 4.143 4.550 -0.000 0.000 0.214 3 Y C 1.180 177.114 175.900 0.058 0.000 1.153 3 Y CA -0.109 58.018 58.100 0.046 0.000 1.363 3 Y CB -3.075 35.268 38.460 -0.195 0.000 1.370 3 Y HN 0.313 nan 8.280 nan 0.000 0.605 4 F N 1.184 121.210 119.950 0.126 0.000 2.192 4 F HA -0.290 4.237 4.527 -0.000 0.000 0.301 4 F C 1.926 177.781 175.800 0.092 0.000 1.079 4 F CA 2.265 60.319 58.000 0.091 0.000 1.303 4 F CB -0.147 38.897 39.000 0.073 0.000 1.024 4 F HN 0.197 nan 8.300 nan 0.000 0.494 5 N N 1.013 119.950 118.700 0.395 0.000 2.062 5 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 5 N C 1.805 177.373 175.510 0.097 0.000 1.042 5 N CA 1.774 54.991 53.050 0.279 0.000 0.845 5 N CB -0.540 38.131 38.487 0.308 0.000 1.024 5 N HN 0.248 nan 8.380 nan 0.000 0.424 6 I N 2.136 122.751 120.570 0.075 0.000 2.113 6 I HA -0.340 3.829 4.170 -0.000 0.000 0.242 6 I C 2.184 178.252 176.117 -0.082 0.000 1.057 6 I CA 1.539 62.821 61.300 -0.030 0.000 1.314 6 I CB -0.486 37.402 38.000 -0.188 0.000 1.022 6 I HN 0.150 nan 8.210 nan 0.000 0.408 7 K N -0.320 119.956 120.400 -0.206 0.000 1.973 7 K HA -0.266 4.053 4.320 -0.000 0.000 0.212 7 K C 2.121 178.746 176.600 0.043 0.000 1.047 7 K CA 1.776 58.006 56.287 -0.095 0.000 0.937 7 K CB -0.466 31.921 32.500 -0.189 0.000 0.721 7 K HN 0.289 nan 8.250 nan 0.000 0.440 8 Q N 1.019 120.670 119.800 -0.248 0.000 2.404 8 Q HA -0.211 4.128 4.340 -0.000 0.000 0.214 8 Q C 1.323 177.212 176.000 -0.186 0.000 0.992 8 Q CA 1.500 57.114 55.803 -0.316 0.000 0.899 8 Q CB -0.007 28.441 28.738 -0.483 0.000 0.921 8 Q HN 0.245 nan 8.270 nan 0.000 0.453 9 N N -1.422 117.271 118.700 -0.012 0.000 2.402 9 N HA -0.071 4.669 4.740 -0.000 0.000 0.174 9 N C 1.065 176.536 175.510 -0.065 0.000 1.027 9 N CA 0.723 53.782 53.050 0.016 0.000 0.891 9 N CB -0.211 38.335 38.487 0.099 0.000 1.016 9 N HN 0.340 nan 8.380 nan 0.000 0.439 10 Y N 0.980 121.232 120.300 -0.081 0.000 2.114 10 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 10 Y C 1.166 176.915 175.900 -0.252 0.000 1.143 10 Y CA 1.631 59.645 58.100 -0.143 0.000 1.135 10 Y CB -0.449 38.009 38.460 -0.004 0.000 0.980 10 Y HN -0.005 nan 8.280 nan 0.000 0.499 11 Y N 0.015 120.345 120.300 0.050 0.000 2.519 11 Y HA 0.020 4.570 4.550 -0.000 0.000 0.311 11 Y C 1.750 177.556 175.900 -0.157 0.000 1.207 11 Y CA 0.904 58.999 58.100 -0.008 0.000 1.289 11 Y CB -0.470 38.043 38.460 0.088 0.000 1.059 11 Y HN 0.262 nan 8.280 nan 0.000 0.507 12 T N -6.319 108.128 114.554 -0.179 0.000 3.004 12 T HA 0.441 4.791 4.350 -0.000 0.000 0.266 12 T C 1.734 176.325 174.700 -0.181 0.000 0.986 12 T CA 0.332 62.301 62.100 -0.218 0.000 0.902 12 T CB 0.461 69.076 68.868 -0.422 0.000 1.118 12 T HN 0.297 nan 8.240 nan 0.000 0.522 13 G N 2.831 111.412 108.800 -0.366 0.000 2.217 13 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.246 13 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.246 13 G C -0.049 174.373 174.900 -0.797 0.000 0.990 13 G CA -0.068 44.720 45.100 -0.519 0.000 0.627 13 G HN 0.977 nan 8.290 nan 0.000 0.522 14 N N 0.239 118.659 118.700 -0.467 0.000 2.469 14 N HA 0.579 5.319 4.740 -0.000 0.000 0.239 14 N C 0.484 175.787 175.510 -0.345 0.000 1.053 14 N CA -0.881 51.991 53.050 -0.296 0.000 0.937 14 N CB 0.318 38.804 38.487 -0.001 0.000 1.163 14 N HN 0.102 nan 8.380 nan 0.000 0.509 15 F N 0.755 120.734 119.950 0.048 0.000 2.780 15 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 15 F C 1.748 177.585 175.800 0.061 0.000 1.146 15 F CA -0.396 57.636 58.000 0.053 0.000 1.428 15 F CB -0.163 38.845 39.000 0.015 0.000 1.115 15 F HN 0.267 nan 8.300 nan 0.000 0.583 16 V N 0.086 120.107 119.914 0.180 0.000 2.233 16 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 16 V C 2.392 178.559 176.094 0.121 0.000 1.050 16 V CA 2.340 64.721 62.300 0.136 0.000 1.010 16 V CB -0.939 30.948 31.823 0.106 0.000 0.637 16 V HN 0.382 nan 8.190 nan 0.000 0.444 17 Q N -1.036 118.829 119.800 0.107 0.000 2.163 17 Q HA -0.149 4.190 4.340 -0.000 0.000 0.198 17 Q C 2.295 178.370 176.000 0.124 0.000 0.954 17 Q CA 1.412 57.281 55.803 0.111 0.000 0.851 17 Q CB -0.216 28.589 28.738 0.112 0.000 0.928 17 Q HN 0.711 nan 8.270 nan 0.000 0.459 18 C N 0.397 119.773 119.300 0.125 0.000 2.401 18 C HA -0.115 4.345 4.460 -0.000 0.000 0.286 18 C C 2.340 177.424 174.990 0.158 0.000 1.332 18 C CA 0.932 60.041 59.018 0.151 0.000 1.795 18 C CB -1.099 26.761 27.740 0.201 0.000 1.922 18 C HN 0.679 nan 8.230 nan 0.000 0.520 19 L N 0.151 121.468 121.223 0.157 0.000 2.307 19 L HA 0.021 4.361 4.340 -0.000 0.000 0.211 19 L C 2.653 179.589 176.870 0.111 0.000 1.099 19 L CA 1.184 56.101 54.840 0.128 0.000 0.816 19 L CB -0.526 41.606 42.059 0.122 0.000 0.952 19 L HN 0.358 nan 8.230 nan 0.000 0.455 20 Q N -0.412 119.457 119.800 0.115 0.000 2.230 20 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 20 Q C 1.605 177.688 176.000 0.138 0.000 0.963 20 Q CA 0.896 56.767 55.803 0.113 0.000 0.866 20 Q CB 0.042 28.841 28.738 0.102 0.000 0.931 20 Q HN 0.486 nan 8.270 nan 0.000 0.452 21 E N 0.648 120.936 120.200 0.147 0.000 2.274 21 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 21 E C 1.765 178.493 176.600 0.214 0.000 0.996 21 E CA 0.712 57.224 56.400 0.187 0.000 0.840 21 E CB 0.172 29.969 29.700 0.162 0.000 0.772 21 E HN 0.470 nan 8.360 nan 0.000 0.491 22 I N 0.806 121.454 120.570 0.130 0.000 3.228 22 I HA -0.081 4.089 4.170 -0.000 0.000 0.279 22 I C 1.882 178.110 176.117 0.185 0.000 1.221 22 I CA 0.305 61.645 61.300 0.066 0.000 1.458 22 I CB -0.027 37.976 38.000 0.005 0.000 1.105 22 I HN -0.104 nan 8.210 nan 0.000 0.445 23 E N 1.856 122.163 120.200 0.178 0.000 2.204 23 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 23 E C 1.519 178.246 176.600 0.211 0.000 0.989 23 E CA 0.809 57.305 56.400 0.160 0.000 0.824 23 E CB -0.184 29.585 29.700 0.115 0.000 0.756 23 E HN 0.498 nan 8.360 nan 0.000 0.477 24 K N 0.239 120.815 120.400 0.293 0.000 2.616 24 K HA -0.003 4.317 4.320 -0.000 0.000 0.192 24 K C -0.315 176.394 176.600 0.180 0.000 1.031 24 K CA 0.331 56.758 56.287 0.233 0.000 1.004 24 K CB -0.078 32.560 32.500 0.231 0.000 0.810 24 K HN -0.050 nan 8.250 nan 0.000 0.497 25 F N 0.228 120.221 119.950 0.071 0.000 2.536 25 F HA 0.102 4.629 4.527 -0.000 0.000 0.322 25 F C 0.156 175.991 175.800 0.059 0.000 1.144 25 F CA -1.646 56.399 58.000 0.074 0.000 0.924 25 F CB 1.682 40.749 39.000 0.111 0.000 1.181 25 F HN -0.195 nan 8.300 nan 0.000 0.438 26 S N 2.901 118.706 115.700 0.175 0.000 3.530 26 S HA 0.236 4.706 4.470 -0.000 0.000 0.279 26 S C -0.126 174.547 174.600 0.122 0.000 1.280 26 S CA -0.757 57.514 58.200 0.119 0.000 0.946 26 S CB -0.571 62.669 63.200 0.067 0.000 1.501 26 S HN 0.641 nan 8.310 nan 0.000 0.498 27 K N 1.101 121.579 120.400 0.130 0.000 5.163 27 K HA -0.119 4.200 4.320 -0.000 0.000 0.320 27 K C -0.328 176.340 176.600 0.114 0.000 0.822 27 K CA 0.330 56.679 56.287 0.104 0.000 0.981 27 K CB -1.357 31.182 32.500 0.065 0.000 1.877 27 K HN 0.566 nan 8.250 nan 0.000 0.400 28 V N 1.515 121.522 119.914 0.156 0.000 3.416 28 V HA -0.062 4.057 4.120 -0.000 0.000 0.334 28 V C 1.039 177.208 176.094 0.124 0.000 1.271 28 V CA 0.842 63.239 62.300 0.162 0.000 1.274 28 V CB -0.092 31.888 31.823 0.261 0.000 1.153 28 V HN 0.831 nan 8.190 nan 0.000 0.433 29 T N 0.633 115.241 114.554 0.091 0.000 3.530 29 T HA -0.261 4.088 4.350 -0.000 0.000 0.365 29 T C 0.410 175.158 174.700 0.081 0.000 0.763 29 T CA 1.296 63.438 62.100 0.071 0.000 1.822 29 T CB -1.156 67.748 68.868 0.061 0.000 1.832 29 T HN 0.675 nan 8.240 nan 0.000 0.684 30 D N 0.370 120.827 120.400 0.096 0.000 2.304 30 D HA 0.160 4.800 4.640 -0.000 0.000 0.250 30 D C 1.215 177.560 176.300 0.076 0.000 1.107 30 D CA -0.474 53.594 54.000 0.113 0.000 0.885 30 D CB 0.699 41.599 40.800 0.166 0.000 1.192 30 D HN 0.001 nan 8.370 nan 0.000 0.436 31 N N 1.431 120.195 118.700 0.107 0.000 2.188 31 N HA -0.111 4.628 4.740 -0.000 0.000 0.184 31 N C 1.498 177.047 175.510 0.065 0.000 1.018 31 N CA 1.005 54.126 53.050 0.118 0.000 0.858 31 N CB -0.030 38.584 38.487 0.213 0.000 0.989 31 N HN 0.440 nan 8.380 nan 0.000 0.426 32 T N 1.864 116.476 114.554 0.097 0.000 2.788 32 T HA 0.014 4.364 4.350 -0.000 0.000 0.268 32 T C 2.090 176.685 174.700 -0.175 0.000 1.044 32 T CA 0.590 62.671 62.100 -0.033 0.000 1.139 32 T CB -0.091 68.635 68.868 -0.237 0.000 0.867 32 T HN 0.149 nan 8.240 nan 0.000 0.454 33 L N 0.496 121.574 121.223 -0.242 0.000 2.056 33 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 33 L C 2.526 179.338 176.870 -0.097 0.000 1.078 33 L CA 0.878 55.587 54.840 -0.217 0.000 0.749 33 L CB -0.565 41.400 42.059 -0.156 0.000 0.901 33 L HN 0.263 nan 8.230 nan 0.000 0.433 34 L N -0.780 120.408 121.223 -0.059 0.000 2.012 34 L HA -0.291 4.049 4.340 -0.000 0.000 0.210 34 L C 2.646 179.452 176.870 -0.108 0.000 1.073 34 L CA 1.780 56.590 54.840 -0.050 0.000 0.748 34 L CB -0.328 41.723 42.059 -0.013 0.000 0.891 34 L HN 0.151 nan 8.230 nan 0.000 0.431 35 F N 0.359 120.079 119.950 -0.384 0.000 2.025 35 F HA -0.328 4.199 4.527 -0.000 0.000 0.297 35 F C 2.318 177.762 175.800 -0.592 0.000 1.132 35 F CA 2.144 59.756 58.000 -0.646 0.000 1.191 35 F CB -0.886 37.374 39.000 -1.234 0.000 0.963 35 F HN 0.059 nan 8.300 nan 0.000 0.481 36 Y N 0.235 120.275 120.300 -0.432 0.000 2.274 36 Y HA -0.189 4.361 4.550 -0.000 0.000 0.290 36 Y C 2.509 178.226 175.900 -0.305 0.000 1.145 36 Y CA 1.774 59.587 58.100 -0.478 0.000 1.203 36 Y CB -0.705 37.539 38.460 -0.359 0.000 0.984 36 Y HN 0.110 nan 8.280 nan 0.000 0.533 37 K N 0.377 120.723 120.400 -0.089 0.000 1.984 37 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 37 K C 2.401 178.965 176.600 -0.060 0.000 1.046 37 K CA 1.245 57.504 56.287 -0.048 0.000 0.934 37 K CB -0.401 32.073 32.500 -0.043 0.000 0.717 37 K HN 0.184 nan 8.250 nan 0.000 0.438 38 A N 1.255 124.025 122.820 -0.084 0.000 1.917 38 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 38 A C 2.068 179.642 177.584 -0.016 0.000 1.182 38 A CA 2.089 54.159 52.037 0.056 0.000 0.633 38 A CB -0.511 18.540 19.000 0.084 0.000 0.819 38 A HN 0.382 nan 8.150 nan 0.000 0.448 39 K N -1.265 118.954 120.400 -0.302 0.000 2.097 39 K HA -0.071 4.248 4.320 -0.000 0.000 0.205 39 K C 2.022 178.557 176.600 -0.108 0.000 1.050 39 K CA 1.742 57.812 56.287 -0.363 0.000 0.938 39 K CB -0.225 31.786 32.500 -0.815 0.000 0.718 39 K HN 0.468 nan 8.250 nan 0.000 0.442 40 T N 1.174 115.723 114.554 -0.009 0.000 2.904 40 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 40 T C 1.574 176.270 174.700 -0.007 0.000 1.059 40 T CA 0.735 62.913 62.100 0.131 0.000 1.137 40 T CB -0.001 69.013 68.868 0.242 0.000 0.879 40 T HN 0.110 nan 8.240 nan 0.000 0.467 41 L N 0.750 121.980 121.223 0.013 0.000 2.056 41 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 41 L C 2.548 179.419 176.870 0.001 0.000 1.078 41 L CA 0.769 55.620 54.840 0.019 0.000 0.749 41 L CB -0.625 41.458 42.059 0.040 0.000 0.901 41 L HN 0.258 nan 8.230 nan 0.000 0.433 42 L N 0.568 121.804 121.223 0.022 0.000 2.013 42 L HA -0.233 4.106 4.340 -0.000 0.000 0.212 42 L C 2.766 179.505 176.870 -0.219 0.000 1.073 42 L CA 2.392 57.192 54.840 -0.067 0.000 0.753 42 L CB -1.177 40.794 42.059 -0.148 0.000 0.890 42 L HN 0.223 nan 8.230 nan 0.000 0.432 43 A N -0.249 122.332 122.820 -0.399 0.000 1.883 43 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 43 A C 2.088 179.336 177.584 -0.562 0.000 1.186 43 A CA 1.734 53.305 52.037 -0.776 0.000 0.624 43 A CB -0.807 17.073 19.000 -1.865 0.000 0.822 43 A HN 0.516 nan 8.150 nan 0.000 0.444 44 L N -0.045 120.971 121.223 -0.345 0.000 2.675 44 L HA 0.183 4.523 4.340 -0.000 0.000 0.239 44 L C 1.278 178.072 176.870 -0.126 0.000 1.151 44 L CA 0.170 54.915 54.840 -0.159 0.000 0.905 44 L CB -0.930 41.106 42.059 -0.038 0.000 1.057 44 L HN 0.543 nan 8.230 nan 0.000 0.435 45 G N 1.287 109.995 108.800 -0.153 0.000 2.325 45 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.274 45 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.274 45 G C 0.275 175.141 174.900 -0.055 0.000 0.921 45 G CA 0.426 45.464 45.100 -0.104 0.000 1.340 45 G HN 0.614 nan 8.290 nan 0.000 0.447 46 Q N -1.241 118.546 119.800 -0.022 0.000 1.924 46 Q HA 0.108 4.448 4.340 -0.000 0.000 0.207 46 Q C 0.126 176.126 176.000 -0.000 0.000 0.831 46 Q CA -0.716 55.077 55.803 -0.015 0.000 0.940 46 Q CB 0.369 29.092 28.738 -0.026 0.000 1.263 46 Q HN 0.663 nan 8.270 nan 0.000 0.397 47 Y N 2.143 122.398 120.300 -0.074 0.000 2.683 47 Y HA 0.047 4.597 4.550 -0.000 0.000 0.340 47 Y C -0.222 175.650 175.900 -0.046 0.000 1.245 47 Y CA 1.156 59.218 58.100 -0.064 0.000 1.485 47 Y CB 0.537 38.958 38.460 -0.064 0.000 1.328 47 Y HN 0.124 nan 8.280 nan 0.000 0.603 48 Q N 4.340 123.571 119.800 -0.950 0.000 2.371 48 Q HA 0.248 4.588 4.340 -0.000 0.000 0.244 48 Q C -1.034 174.502 176.000 -0.774 0.000 0.882 48 Q CA -0.633 54.796 55.803 -0.623 0.000 0.866 48 Q CB 1.012 29.571 28.738 -0.299 0.000 1.399 48 Q HN 0.880 nan 8.270 nan 0.000 0.432 49 S N 3.377 118.728 115.700 -0.581 0.000 3.897 49 S HA -0.142 4.328 4.470 -0.000 0.000 0.466 49 S C 0.688 175.160 174.600 -0.212 0.000 1.095 49 S CA 0.263 58.299 58.200 -0.274 0.000 1.179 49 S CB 0.354 63.519 63.200 -0.058 0.000 0.777 49 S HN 0.687 nan 8.310 nan 0.000 0.521 50 Q N 1.912 121.612 119.800 -0.167 0.000 2.466 50 Q HA 0.079 4.419 4.340 -0.000 0.000 0.210 50 Q C 0.350 176.328 176.000 -0.036 0.000 0.961 50 Q CA 0.886 56.630 55.803 -0.097 0.000 0.953 50 Q CB -0.783 27.915 28.738 -0.068 0.000 1.011 50 Q HN 1.101 nan 8.270 nan 0.000 0.516 51 D N -2.482 117.906 120.400 -0.019 0.000 5.662 51 D HA -0.066 4.574 4.640 -0.000 0.000 0.177 51 D C -2.789 173.524 176.300 0.021 0.000 1.485 51 D CA -0.435 53.566 54.000 0.002 0.000 1.776 51 D CB -0.346 40.458 40.800 0.007 0.000 4.751 51 D HN -0.049 nan 8.370 nan 0.000 0.713 52 P HA 0.085 nan 4.420 nan 0.000 0.261 52 P C 1.119 178.437 177.300 0.030 0.000 1.268 52 P CA 0.359 63.477 63.100 0.031 0.000 0.833 52 P CB 0.442 32.158 31.700 0.027 0.000 1.231 53 T N -0.381 114.188 114.554 0.026 0.000 2.732 53 T HA -0.021 4.329 4.350 -0.000 0.000 0.261 53 T C 1.054 175.772 174.700 0.030 0.000 1.040 53 T CA 0.851 62.966 62.100 0.026 0.000 1.145 53 T CB -0.708 68.173 68.868 0.022 0.000 0.866 53 T HN 0.132 nan 8.240 nan 0.000 0.427 54 S N 1.646 117.366 115.700 0.034 0.000 2.552 54 S HA 0.081 4.551 4.470 -0.000 0.000 0.289 54 S C 0.689 175.314 174.600 0.042 0.000 1.304 54 S CA -0.026 58.197 58.200 0.039 0.000 1.063 54 S CB 0.483 63.708 63.200 0.043 0.000 0.848 54 S HN 0.298 nan 8.310 nan 0.000 0.499 55 K N 1.614 122.039 120.400 0.042 0.000 2.911 55 K HA 0.152 4.472 4.320 -0.000 0.000 0.239 55 K C 0.295 176.925 176.600 0.050 0.000 1.090 55 K CA 0.019 56.331 56.287 0.042 0.000 1.225 55 K CB -0.038 32.483 32.500 0.035 0.000 1.087 55 K HN 0.438 nan 8.250 nan 0.000 0.464 56 L N -3.026 118.231 121.223 0.057 0.000 2.511 56 L HA 0.286 4.626 4.340 -0.000 0.000 0.173 56 L C 1.709 178.618 176.870 0.065 0.000 1.160 56 L CA 0.937 55.819 54.840 0.069 0.000 0.964 56 L CB -0.566 41.542 42.059 0.082 0.000 1.892 56 L HN 0.051 nan 8.230 nan 0.000 0.497 57 G N 0.293 109.128 108.800 0.059 0.000 2.527 57 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 57 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 57 G C 1.487 176.433 174.900 0.078 0.000 1.117 57 G CA 1.099 46.236 45.100 0.062 0.000 0.759 57 G HN 0.417 nan 8.290 nan 0.000 0.556 58 K N -0.248 120.193 120.400 0.068 0.000 2.166 58 K HA 0.123 4.442 4.320 -0.000 0.000 0.201 58 K C 2.410 179.057 176.600 0.078 0.000 1.052 58 K CA 0.373 56.702 56.287 0.070 0.000 0.969 58 K CB 0.066 32.599 32.500 0.055 0.000 0.761 58 K HN 0.148 nan 8.250 nan 0.000 0.459 59 V N 1.800 121.758 119.914 0.074 0.000 2.427 59 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 59 V C 2.207 178.361 176.094 0.099 0.000 1.051 59 V CA 1.296 63.643 62.300 0.079 0.000 1.048 59 V CB -0.322 31.542 31.823 0.068 0.000 0.666 59 V HN 0.271 nan 8.190 nan 0.000 0.456 60 L N -0.252 121.020 121.223 0.081 0.000 1.989 60 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 60 L C 2.462 179.399 176.870 0.112 0.000 1.071 60 L CA 1.852 56.731 54.840 0.066 0.000 0.749 60 L CB -0.721 41.374 42.059 0.060 0.000 0.890 60 L HN 0.304 nan 8.230 nan 0.000 0.431 61 D N -0.136 120.359 120.400 0.159 0.000 2.123 61 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 61 D C 2.372 178.741 176.300 0.115 0.000 0.992 61 D CA 1.228 55.334 54.000 0.176 0.000 0.833 61 D CB -0.133 40.768 40.800 0.168 0.000 0.954 61 D HN 0.262 nan 8.370 nan 0.000 0.455 62 L N -0.208 121.085 121.223 0.115 0.000 2.046 62 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 62 L C 2.479 179.435 176.870 0.143 0.000 1.077 62 L CA 1.071 55.978 54.840 0.110 0.000 0.747 62 L CB -0.350 41.768 42.059 0.098 0.000 0.896 62 L HN 0.119 nan 8.230 nan 0.000 0.432 63 Y N -0.074 120.241 120.300 0.024 0.000 2.200 63 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 63 Y C 2.308 178.243 175.900 0.059 0.000 1.137 63 Y CA 1.706 59.828 58.100 0.037 0.000 1.163 63 Y CB -0.221 38.218 38.460 -0.034 0.000 0.988 63 Y HN -0.127 nan 8.280 nan 0.000 0.518 64 V N 1.072 120.987 119.914 0.001 0.000 2.343 64 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 64 V C 2.420 178.425 176.094 -0.149 0.000 1.051 64 V CA 2.309 64.489 62.300 -0.200 0.000 1.036 64 V CB -0.994 30.587 31.823 -0.404 0.000 0.654 64 V HN 0.500 nan 8.190 nan 0.000 0.451 65 Q N -0.499 119.273 119.800 -0.048 0.000 2.084 65 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 65 Q C 2.184 178.140 176.000 -0.073 0.000 0.978 65 Q CA 2.177 57.959 55.803 -0.034 0.000 0.844 65 Q CB -0.245 28.505 28.738 0.020 0.000 0.898 65 Q HN 0.662 nan 8.270 nan 0.000 0.426 66 F N 0.933 120.779 119.950 -0.172 0.000 2.091 66 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 66 F C 1.629 177.289 175.800 -0.232 0.000 1.103 66 F CA 1.223 59.109 58.000 -0.190 0.000 1.228 66 F CB -0.432 38.431 39.000 -0.228 0.000 0.984 66 F HN 0.117 nan 8.300 nan 0.000 0.477 67 L N 0.646 121.581 121.223 -0.480 0.000 2.189 67 L HA -0.249 4.091 4.340 -0.000 0.000 0.214 67 L C 1.810 178.421 176.870 -0.430 0.000 1.097 67 L CA 1.773 56.302 54.840 -0.517 0.000 0.764 67 L CB -1.000 40.854 42.059 -0.341 0.000 0.900 67 L HN 0.260 nan 8.230 nan 0.000 0.436 68 D N -1.749 118.452 120.400 -0.332 0.000 2.339 68 D HA 0.064 4.704 4.640 -0.000 0.000 0.217 68 D C 1.006 177.163 176.300 -0.238 0.000 1.050 68 D CA 1.158 55.016 54.000 -0.237 0.000 0.856 68 D CB 0.466 41.173 40.800 -0.154 0.000 0.922 68 D HN 0.460 nan 8.370 nan 0.000 0.518 69 T N -3.312 111.041 114.554 -0.334 0.000 3.594 69 T HA 0.099 4.449 4.350 -0.000 0.000 0.315 69 T C 0.500 175.001 174.700 -0.331 0.000 0.912 69 T CA -0.451 61.492 62.100 -0.262 0.000 0.985 69 T CB 0.027 68.799 68.868 -0.161 0.000 1.201 69 T HN -0.135 nan 8.240 nan 0.000 0.569 70 K N 1.660 121.698 120.400 -0.603 0.000 3.100 70 K HA -0.202 4.118 4.320 -0.000 0.000 0.261 70 K C -0.327 176.154 176.600 -0.198 0.000 0.920 70 K CA 0.608 56.551 56.287 -0.574 0.000 0.683 70 K CB -1.156 31.195 32.500 -0.248 0.000 1.349 70 K HN 0.566 nan 8.250 nan 0.000 0.473 71 N N 1.028 119.650 118.700 -0.130 0.000 2.479 71 N HA 0.208 4.948 4.740 -0.000 0.000 0.261 71 N C 0.407 176.129 175.510 0.354 0.000 0.979 71 N CA -0.426 52.692 53.050 0.114 0.000 0.930 71 N CB 0.798 39.302 38.487 0.029 0.000 1.172 71 N HN 0.094 nan 8.380 nan 0.000 0.499 72 I N 1.565 122.317 120.570 0.304 0.000 3.684 72 I HA -0.047 4.123 4.170 -0.000 0.000 0.304 72 I C 1.553 177.722 176.117 0.087 0.000 1.278 72 I CA -0.189 61.212 61.300 0.168 0.000 1.272 72 I CB 0.082 38.104 38.000 0.037 0.000 1.029 72 I HN 0.424 nan 8.210 nan 0.000 0.458 73 E N 2.116 122.368 120.200 0.087 0.000 2.090 73 E HA -0.298 4.052 4.350 -0.000 0.000 0.242 73 E C 1.738 178.364 176.600 0.043 0.000 0.988 73 E CA 1.901 58.333 56.400 0.053 0.000 0.921 73 E CB -0.549 29.179 29.700 0.047 0.000 0.848 73 E HN 0.507 nan 8.360 nan 0.000 0.553 74 E N 0.272 120.500 120.200 0.047 0.000 2.209 74 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 74 E C 2.106 178.729 176.600 0.040 0.000 0.993 74 E CA 0.640 57.064 56.400 0.041 0.000 0.819 74 E CB -0.180 29.545 29.700 0.043 0.000 0.745 74 E HN 0.083 nan 8.360 nan 0.000 0.477 75 L N 1.423 122.673 121.223 0.044 0.000 1.988 75 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 75 L C 2.255 179.129 176.870 0.006 0.000 1.071 75 L CA 2.010 56.865 54.840 0.025 0.000 0.744 75 L CB -0.414 41.641 42.059 -0.007 0.000 0.893 75 L HN -0.060 nan 8.230 nan 0.000 0.433 76 E N -0.676 119.520 120.200 -0.006 0.000 2.110 76 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 76 E C 2.044 178.647 176.600 0.005 0.000 0.988 76 E CA 1.186 57.581 56.400 -0.009 0.000 0.804 76 E CB -0.080 29.614 29.700 -0.010 0.000 0.745 76 E HN 0.526 nan 8.360 nan 0.000 0.458 77 N N 0.118 118.826 118.700 0.013 0.000 2.006 77 N HA -0.169 4.571 4.740 -0.000 0.000 0.196 77 N C 0.932 176.452 175.510 0.016 0.000 1.057 77 N CA 0.794 53.853 53.050 0.015 0.000 0.853 77 N CB -0.311 38.188 38.487 0.020 0.000 1.051 77 N HN 0.151 nan 8.380 nan 0.000 0.423 78 L N 1.793 123.028 121.223 0.021 0.000 3.163 78 L HA 0.054 4.394 4.340 -0.000 0.000 0.261 78 L C 0.699 177.582 176.870 0.022 0.000 1.313 78 L CA 0.751 55.605 54.840 0.023 0.000 1.111 78 L CB -0.758 41.319 42.059 0.030 0.000 1.511 78 L HN 0.246 nan 8.230 nan 0.000 0.419 79 L N -2.058 119.175 121.223 0.017 0.000 4.127 79 L HA 0.104 4.444 4.340 -0.000 0.000 0.417 79 L C 0.718 177.593 176.870 0.010 0.000 0.966 79 L CA -0.356 54.493 54.840 0.015 0.000 1.651 79 L CB 0.117 42.184 42.059 0.013 0.000 2.127 79 L HN 0.039 nan 8.230 nan 0.000 0.623 80 K N 1.609 122.014 120.400 0.009 0.000 2.489 80 K HA -0.070 4.250 4.320 -0.000 0.000 0.278 80 K C 0.193 176.797 176.600 0.007 0.000 1.000 80 K CA 0.936 57.227 56.287 0.006 0.000 1.012 80 K CB 0.359 32.863 32.500 0.006 0.000 0.903 80 K HN 0.144 nan 8.250 nan 0.000 0.485 81 D N 0.963 121.366 120.400 0.005 0.000 2.673 81 D HA -0.213 4.427 4.640 -0.000 0.000 0.186 81 D C -0.654 175.649 176.300 0.005 0.000 1.079 81 D CA 1.543 55.546 54.000 0.005 0.000 1.050 81 D CB -0.395 40.408 40.800 0.005 0.000 1.118 81 D HN 0.610 nan 8.370 nan 0.000 0.426 82 K N 1.072 121.477 120.400 0.007 0.000 2.298 82 K HA 0.236 4.556 4.320 -0.000 0.000 0.280 82 K C 0.542 177.145 176.600 0.006 0.000 1.032 82 K CA 0.061 56.352 56.287 0.008 0.000 0.958 82 K CB 0.692 33.199 32.500 0.011 0.000 0.978 82 K HN 0.120 nan 8.250 nan 0.000 0.472 83 Q N 3.374 123.177 119.800 0.005 0.000 2.423 83 Q HA 0.058 4.398 4.340 -0.000 0.000 0.235 83 Q C -0.727 175.274 176.000 0.002 0.000 1.100 83 Q CA -0.485 55.319 55.803 0.002 0.000 0.908 83 Q CB 0.323 29.061 28.738 0.000 0.000 1.312 83 Q HN 0.512 nan 8.270 nan 0.000 0.497 84 N N -0.040 118.661 118.700 0.002 0.000 2.485 84 N HA 0.273 5.013 4.740 -0.000 0.000 0.280 84 N C -0.328 175.177 175.510 -0.009 0.000 1.205 84 N CA -0.827 52.225 53.050 0.003 0.000 0.959 84 N CB 0.861 39.356 38.487 0.012 0.000 1.206 84 N HN 0.320 nan 8.380 nan 0.000 0.545 85 S N -0.425 115.267 115.700 -0.013 0.000 2.600 85 S HA 0.255 4.725 4.470 -0.000 0.000 0.265 85 S C -1.404 173.159 174.600 -0.062 0.000 1.325 85 S CA -1.022 57.148 58.200 -0.050 0.000 1.002 85 S CB 0.757 63.920 63.200 -0.061 0.000 0.921 85 S HN 0.562 nan 8.310 nan 0.000 0.554 86 P HA -0.159 nan 4.420 nan 0.000 0.215 86 P C 1.170 178.429 177.300 -0.069 0.000 1.153 86 P CA 1.593 64.618 63.100 -0.124 0.000 0.853 86 P CB -0.242 31.331 31.700 -0.212 0.000 0.788 87 Y N 1.151 121.317 120.300 -0.224 0.000 2.114 87 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 87 Y C 2.745 178.597 175.900 -0.079 0.000 1.165 87 Y CA 1.037 58.913 58.100 -0.374 0.000 1.148 87 Y CB -0.651 37.506 38.460 -0.504 0.000 0.972 87 Y HN 0.073 nan 8.280 nan 0.000 0.504 88 E N 0.172 120.448 120.200 0.128 0.000 2.110 88 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 88 E C 2.080 178.731 176.600 0.085 0.000 0.988 88 E CA 1.150 57.607 56.400 0.096 0.000 0.804 88 E CB -0.212 29.526 29.700 0.062 0.000 0.745 88 E HN 0.503 nan 8.360 nan 0.000 0.458 89 L N -0.133 121.136 121.223 0.076 0.000 2.044 89 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 89 L C 2.477 179.405 176.870 0.097 0.000 1.075 89 L CA 1.030 55.906 54.840 0.059 0.000 0.747 89 L CB -0.427 41.649 42.059 0.030 0.000 0.903 89 L HN 0.177 nan 8.230 nan 0.000 0.435 90 Y N 0.871 121.171 120.300 0.000 0.000 2.102 90 Y HA -0.341 4.209 4.550 -0.000 0.000 0.280 90 Y C 2.352 178.238 175.900 -0.023 0.000 1.178 90 Y CA 1.726 59.839 58.100 0.021 0.000 1.146 90 Y CB -0.105 38.407 38.460 0.088 0.000 0.968 90 Y HN 0.048 nan 8.280 nan 0.000 0.504 91 L N -0.301 121.068 121.223 0.243 0.000 2.141 91 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 91 L C 2.499 179.384 176.870 0.025 0.000 1.094 91 L CA 0.841 55.636 54.840 -0.075 0.000 0.763 91 L CB -0.482 41.451 42.059 -0.211 0.000 0.908 91 L HN 0.397 nan 8.230 nan 0.000 0.437 92 L N -0.352 120.888 121.223 0.029 0.000 2.044 92 L HA -0.128 4.211 4.340 -0.000 0.000 0.205 92 L C 2.806 179.644 176.870 -0.055 0.000 1.075 92 L CA 1.257 56.086 54.840 -0.018 0.000 0.747 92 L CB -0.302 41.748 42.059 -0.014 0.000 0.903 92 L HN 0.248 nan 8.230 nan 0.000 0.435 93 A N -0.300 122.490 122.820 -0.050 0.000 1.892 93 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 93 A C 2.197 179.733 177.584 -0.080 0.000 1.188 93 A CA 2.561 54.550 52.037 -0.080 0.000 0.631 93 A CB -1.095 17.833 19.000 -0.120 0.000 0.822 93 A HN 0.504 nan 8.150 nan 0.000 0.447 94 T N 0.502 115.018 114.554 -0.063 0.000 2.684 94 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 94 T C 2.239 176.967 174.700 0.046 0.000 1.036 94 T CA 1.826 63.942 62.100 0.027 0.000 1.148 94 T CB -0.690 68.282 68.868 0.173 0.000 0.863 94 T HN 0.657 nan 8.240 nan 0.000 0.436 95 A N 1.808 124.599 122.820 -0.048 0.000 1.884 95 A HA -0.288 4.031 4.320 -0.000 0.000 0.219 95 A C 2.333 179.742 177.584 -0.291 0.000 1.197 95 A CA 2.162 53.856 52.037 -0.571 0.000 0.637 95 A CB -0.956 17.424 19.000 -1.033 0.000 0.827 95 A HN 0.618 nan 8.150 nan 0.000 0.450 96 Q N -0.835 118.859 119.800 -0.178 0.000 2.061 96 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 96 Q C 2.425 178.420 176.000 -0.009 0.000 0.984 96 Q CA 1.622 57.381 55.803 -0.072 0.000 0.846 96 Q CB -0.421 28.280 28.738 -0.062 0.000 0.902 96 Q HN 0.703 nan 8.270 nan 0.000 0.421 97 A N 0.735 123.550 122.820 -0.009 0.000 1.930 97 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 97 A C 2.045 179.655 177.584 0.044 0.000 1.175 97 A CA 0.915 52.956 52.037 0.008 0.000 0.627 97 A CB -0.548 18.445 19.000 -0.012 0.000 0.815 97 A HN 0.309 nan 8.150 nan 0.000 0.443 98 I N -0.671 119.952 120.570 0.089 0.000 2.361 98 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 98 I C 2.248 178.450 176.117 0.141 0.000 1.133 98 I CA 1.096 62.480 61.300 0.141 0.000 1.413 98 I CB -0.136 38.016 38.000 0.254 0.000 1.073 98 I HN 0.293 nan 8.210 nan 0.000 0.424 99 L N -0.267 121.054 121.223 0.164 0.000 2.313 99 L HA -0.004 4.336 4.340 -0.000 0.000 0.214 99 L C 1.650 178.559 176.870 0.065 0.000 1.119 99 L CA 1.164 56.086 54.840 0.135 0.000 0.809 99 L CB -0.017 42.142 42.059 0.167 0.000 0.933 99 L HN 0.492 nan 8.230 nan 0.000 0.449 100 G N -1.635 107.191 108.800 0.045 0.000 2.255 100 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.196 100 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.196 100 G C 0.248 175.156 174.900 0.014 0.000 0.998 100 G CA -0.024 45.089 45.100 0.022 0.000 0.656 100 G HN 0.208 nan 8.290 nan 0.000 0.490 101 D N 1.541 121.950 120.400 0.015 0.000 2.600 101 D HA 0.318 4.958 4.640 -0.000 0.000 0.226 101 D C 2.011 178.310 176.300 -0.002 0.000 1.119 101 D CA -0.174 53.829 54.000 0.006 0.000 1.051 101 D CB -0.367 40.435 40.800 0.004 0.000 1.106 101 D HN 0.367 nan 8.370 nan 0.000 0.491 102 L N 0.712 121.934 121.223 -0.002 0.000 2.275 102 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 102 L C 1.739 178.603 176.870 -0.009 0.000 1.119 102 L CA 0.709 55.544 54.840 -0.008 0.000 0.790 102 L CB 0.082 42.137 42.059 -0.006 0.000 0.919 102 L HN 0.171 nan 8.230 nan 0.000 0.443 103 D N -0.032 120.365 120.400 -0.006 0.000 2.137 103 D HA -0.155 4.485 4.640 -0.000 0.000 0.202 103 D C 2.036 178.331 176.300 -0.008 0.000 0.970 103 D CA 0.929 54.926 54.000 -0.005 0.000 0.837 103 D CB 0.205 41.004 40.800 -0.002 0.000 0.981 103 D HN 0.182 nan 8.370 nan 0.000 0.475 104 K N 0.691 121.086 120.400 -0.009 0.000 2.439 104 K HA -0.024 4.296 4.320 -0.000 0.000 0.197 104 K C 1.916 178.505 176.600 -0.019 0.000 1.041 104 K CA 0.352 56.632 56.287 -0.011 0.000 0.970 104 K CB 0.178 32.672 32.500 -0.010 0.000 0.773 104 K HN -0.146 nan 8.250 nan 0.000 0.479 105 S N 0.568 116.255 115.700 -0.022 0.000 2.406 105 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 105 S C 1.732 176.310 174.600 -0.036 0.000 1.030 105 S CA 0.240 58.420 58.200 -0.034 0.000 0.958 105 S CB -0.032 63.146 63.200 -0.037 0.000 0.811 105 S HN 0.408 nan 8.310 nan 0.000 0.489 106 L N 0.921 122.128 121.223 -0.026 0.000 2.217 106 L HA 0.012 4.352 4.340 -0.000 0.000 0.211 106 L C 2.395 179.255 176.870 -0.016 0.000 1.107 106 L CA 1.316 56.143 54.840 -0.022 0.000 0.783 106 L CB -0.293 41.759 42.059 -0.012 0.000 0.919 106 L HN 0.427 nan 8.230 nan 0.000 0.442 107 E N -0.759 119.433 120.200 -0.014 0.000 2.028 107 E HA -0.206 4.143 4.350 -0.000 0.000 0.191 107 E C 1.902 178.494 176.600 -0.012 0.000 0.988 107 E CA 2.001 58.396 56.400 -0.009 0.000 0.799 107 E CB 0.075 29.770 29.700 -0.008 0.000 0.755 107 E HN 0.378 nan 8.360 nan 0.000 0.447 108 T N 0.143 114.686 114.554 -0.018 0.000 2.665 108 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 108 T C 2.022 176.709 174.700 -0.021 0.000 1.035 108 T CA 1.352 63.440 62.100 -0.020 0.000 1.151 108 T CB -0.595 68.256 68.868 -0.027 0.000 0.862 108 T HN 0.322 nan 8.240 nan 0.000 0.438 109 C N 0.858 120.139 119.300 -0.031 0.000 2.436 109 C HA -0.038 4.422 4.460 -0.000 0.000 0.277 109 C C 2.904 177.881 174.990 -0.021 0.000 1.241 109 C CA 0.439 59.436 59.018 -0.035 0.000 1.721 109 C CB -1.162 26.548 27.740 -0.050 0.000 2.043 109 C HN 0.404 nan 8.230 nan 0.000 0.472 110 V N 0.563 120.469 119.914 -0.013 0.000 2.358 110 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 110 V C 2.393 178.487 176.094 0.001 0.000 1.047 110 V CA 2.142 64.442 62.300 -0.001 0.000 1.035 110 V CB -0.884 30.942 31.823 0.005 0.000 0.658 110 V HN 0.611 nan 8.190 nan 0.000 0.452 111 E N 0.585 120.783 120.200 -0.003 0.000 2.108 111 E HA -0.269 4.081 4.350 -0.000 0.000 0.203 111 E C 2.172 178.770 176.600 -0.004 0.000 1.022 111 E CA 1.859 58.258 56.400 -0.003 0.000 0.823 111 E CB -0.401 29.296 29.700 -0.005 0.000 0.744 111 E HN 0.614 nan 8.360 nan 0.000 0.456 112 G N 0.191 108.986 108.800 -0.008 0.000 2.603 112 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.214 112 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.214 112 G C 1.513 176.405 174.900 -0.013 0.000 1.140 112 G CA 0.028 45.119 45.100 -0.015 0.000 0.800 112 G HN 0.209 nan 8.290 nan 0.000 0.533 113 I N 1.059 121.625 120.570 -0.007 0.000 2.454 113 I HA -0.081 4.088 4.170 -0.000 0.000 0.254 113 I C 0.714 176.864 176.117 0.054 0.000 1.156 113 I CA 0.958 62.261 61.300 0.006 0.000 1.433 113 I CB 0.066 38.064 38.000 -0.004 0.000 1.082 113 I HN 0.022 nan 8.210 nan 0.000 0.432 114 D N 0.853 121.273 120.400 0.033 0.000 2.738 114 D HA 0.126 4.766 4.640 -0.000 0.000 0.246 114 D C -0.072 176.236 176.300 0.012 0.000 1.270 114 D CA 0.021 54.040 54.000 0.032 0.000 0.833 114 D CB -0.265 40.551 40.800 0.025 0.000 1.040 114 D HN 0.198 nan 8.370 nan 0.000 0.487 115 N N 0.612 119.315 118.700 0.005 0.000 2.493 115 N HA 0.031 4.771 4.740 -0.000 0.000 0.275 115 N C 1.036 176.539 175.510 -0.012 0.000 1.186 115 N CA -0.259 52.785 53.050 -0.010 0.000 0.978 115 N CB 1.459 39.929 38.487 -0.028 0.000 1.184 115 N HN -0.192 nan 8.380 nan 0.000 0.487 116 D N 0.372 120.763 120.400 -0.016 0.000 2.081 116 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 116 D C -0.113 176.173 176.300 -0.024 0.000 0.986 116 D CA 1.191 55.181 54.000 -0.016 0.000 0.837 116 D CB -0.241 40.550 40.800 -0.015 0.000 0.985 116 D HN 0.633 nan 8.370 nan 0.000 0.448 117 E N 0.332 120.511 120.200 -0.035 0.000 2.480 117 E HA 0.086 4.436 4.350 -0.000 0.000 0.258 117 E C 0.431 176.990 176.600 -0.067 0.000 0.984 117 E CA -0.263 56.106 56.400 -0.051 0.000 0.930 117 E CB 0.984 30.644 29.700 -0.067 0.000 0.936 117 E HN 0.135 nan 8.360 nan 0.000 0.466 118 A N 4.787 127.574 122.820 -0.055 0.000 2.021 118 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 118 A C 0.965 178.485 177.584 -0.105 0.000 1.163 118 A CA 0.238 52.246 52.037 -0.047 0.000 0.676 118 A CB -0.125 18.867 19.000 -0.014 0.000 0.818 118 A HN 0.790 nan 8.150 nan 0.000 0.453 119 E N -0.033 120.083 120.200 -0.141 0.000 2.606 119 E HA 0.216 4.566 4.350 -0.000 0.000 0.248 119 E C 1.151 177.382 176.600 -0.615 0.000 1.005 119 E CA 0.658 56.913 56.400 -0.241 0.000 0.946 119 E CB -0.280 29.319 29.700 -0.170 0.000 0.928 119 E HN 0.700 nan 8.360 nan 0.000 0.494 120 G N 3.527 111.950 108.800 -0.629 0.000 2.241 120 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.244 120 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.244 120 G C 1.133 175.787 174.900 -0.409 0.000 0.998 120 G CA 0.448 44.953 45.100 -0.992 0.000 0.621 120 G HN 0.614 nan 8.290 nan 0.000 0.519 121 T N 1.416 115.809 114.554 -0.268 0.000 2.624 121 T HA -0.190 4.159 4.350 -0.000 0.000 0.268 121 T C 2.572 177.205 174.700 -0.111 0.000 1.041 121 T CA 2.905 64.930 62.100 -0.125 0.000 1.159 121 T CB -0.606 68.257 68.868 -0.010 0.000 0.863 121 T HN 0.619 nan 8.240 nan 0.000 0.434 122 T N 1.486 116.004 114.554 -0.059 0.000 2.881 122 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 122 T C 1.837 176.534 174.700 -0.005 0.000 1.068 122 T CA 1.126 63.172 62.100 -0.089 0.000 1.131 122 T CB -0.284 68.596 68.868 0.020 0.000 0.871 122 T HN 0.374 nan 8.240 nan 0.000 0.479 123 E N 0.849 121.096 120.200 0.079 0.000 2.153 123 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 123 E C 1.985 178.812 176.600 0.379 0.000 0.988 123 E CA 0.530 57.080 56.400 0.251 0.000 0.811 123 E CB -0.397 29.400 29.700 0.162 0.000 0.746 123 E HN 0.425 nan 8.360 nan 0.000 0.466 124 L N -0.450 120.889 121.223 0.194 0.000 2.127 124 L HA -0.037 4.302 4.340 -0.000 0.000 0.203 124 L C 2.092 178.962 176.870 0.001 0.000 1.080 124 L CA 0.244 55.164 54.840 0.134 0.000 0.768 124 L CB -0.162 41.919 42.059 0.037 0.000 0.924 124 L HN 0.208 nan 8.230 nan 0.000 0.444 125 L N -0.129 121.023 121.223 -0.117 0.000 2.081 125 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 125 L C 2.266 179.130 176.870 -0.010 0.000 1.080 125 L CA 1.651 56.376 54.840 -0.193 0.000 0.754 125 L CB -0.404 41.343 42.059 -0.519 0.000 0.893 125 L HN 0.156 nan 8.230 nan 0.000 0.433 126 L N -1.152 120.114 121.223 0.072 0.000 1.973 126 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 126 L C 2.292 179.223 176.870 0.102 0.000 1.073 126 L CA 1.854 56.790 54.840 0.160 0.000 0.746 126 L CB -1.023 41.199 42.059 0.272 0.000 0.891 126 L HN 0.306 nan 8.230 nan 0.000 0.433 127 L N -0.006 121.253 121.223 0.061 0.000 2.197 127 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 127 L C 2.372 179.186 176.870 -0.093 0.000 1.095 127 L CA 2.008 56.782 54.840 -0.110 0.000 0.764 127 L CB -1.215 40.566 42.059 -0.464 0.000 0.897 127 L HN 0.409 nan 8.230 nan 0.000 0.436 128 A N -0.789 122.003 122.820 -0.046 0.000 1.854 128 A HA -0.129 4.190 4.320 -0.000 0.000 0.214 128 A C 2.103 179.686 177.584 -0.001 0.000 1.192 128 A CA 1.693 53.712 52.037 -0.030 0.000 0.611 128 A CB -0.703 18.286 19.000 -0.019 0.000 0.832 128 A HN 0.339 nan 8.150 nan 0.000 0.442 129 I N 0.642 121.234 120.570 0.038 0.000 2.264 129 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 129 I C 2.380 178.500 176.117 0.006 0.000 1.111 129 I CA 1.504 62.837 61.300 0.055 0.000 1.382 129 I CB -0.527 37.539 38.000 0.111 0.000 1.060 129 I HN 0.424 nan 8.210 nan 0.000 0.418 130 E N -0.224 119.955 120.200 -0.036 0.000 2.028 130 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 130 E C 2.397 178.944 176.600 -0.088 0.000 0.988 130 E CA 1.409 57.731 56.400 -0.130 0.000 0.799 130 E CB -0.330 29.261 29.700 -0.181 0.000 0.755 130 E HN 0.248 nan 8.360 nan 0.000 0.447 131 V N 1.472 121.345 119.914 -0.069 0.000 2.469 131 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 131 V C 2.230 178.307 176.094 -0.029 0.000 1.064 131 V CA 1.808 64.076 62.300 -0.053 0.000 1.066 131 V CB -0.586 31.201 31.823 -0.061 0.000 0.667 131 V HN 0.308 nan 8.190 nan 0.000 0.461 132 A N -0.314 122.496 122.820 -0.017 0.000 1.855 132 A HA -0.114 4.205 4.320 -0.000 0.000 0.215 132 A C 2.147 179.732 177.584 0.001 0.000 1.191 132 A CA 1.588 53.624 52.037 -0.001 0.000 0.613 132 A CB -0.503 18.505 19.000 0.015 0.000 0.829 132 A HN 0.482 nan 8.150 nan 0.000 0.442 133 L N -0.474 120.749 121.223 0.001 0.000 2.131 133 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 133 L C 2.561 179.436 176.870 0.007 0.000 1.092 133 L CA 0.848 55.694 54.840 0.010 0.000 0.759 133 L CB -0.553 41.520 42.059 0.023 0.000 0.903 133 L HN 0.376 nan 8.230 nan 0.000 0.435 134 L N -0.042 121.175 121.223 -0.009 0.000 2.017 134 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 134 L C 2.124 178.999 176.870 0.007 0.000 1.073 134 L CA 1.442 56.280 54.840 -0.004 0.000 0.745 134 L CB -0.498 41.549 42.059 -0.021 0.000 0.894 134 L HN 0.371 nan 8.230 nan 0.000 0.432 135 N N 0.211 118.911 118.700 0.001 0.000 2.609 135 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 135 N C 0.540 176.055 175.510 0.007 0.000 1.157 135 N CA 0.393 53.446 53.050 0.004 0.000 0.918 135 N CB -0.095 38.392 38.487 -0.001 0.000 0.978 135 N HN 0.210 nan 8.380 nan 0.000 0.448 136 N N -0.500 118.205 118.700 0.009 0.000 2.925 136 N HA -0.215 4.525 4.740 -0.000 0.000 0.244 136 N C -1.135 174.377 175.510 0.004 0.000 1.000 136 N CA 0.344 53.398 53.050 0.006 0.000 0.895 136 N CB -1.697 36.792 38.487 0.003 0.000 1.119 136 N HN 0.392 nan 8.380 nan 0.000 0.569 137 N N 1.421 120.125 118.700 0.007 0.000 3.034 137 N HA 0.162 4.902 4.740 -0.000 0.000 0.265 137 N C 1.501 177.019 175.510 0.014 0.000 1.166 137 N CA 0.021 53.076 53.050 0.009 0.000 1.081 137 N CB 0.493 38.987 38.487 0.011 0.000 1.378 137 N HN 0.022 nan 8.380 nan 0.000 0.520 138 V N 1.168 121.088 119.914 0.011 0.000 2.233 138 V HA -0.261 3.858 4.120 -0.000 0.000 0.247 138 V C 2.310 178.418 176.094 0.023 0.000 1.050 138 V CA 2.199 64.507 62.300 0.014 0.000 1.010 138 V CB -1.022 30.803 31.823 0.005 0.000 0.637 138 V HN 0.597 nan 8.190 nan 0.000 0.444 139 S N -0.141 115.573 115.700 0.023 0.000 2.402 139 S HA -0.185 4.284 4.470 -0.000 0.000 0.229 139 S C 1.879 176.505 174.600 0.044 0.000 1.021 139 S CA 1.677 59.897 58.200 0.033 0.000 0.974 139 S CB -0.902 62.314 63.200 0.026 0.000 0.800 139 S HN 0.600 nan 8.310 nan 0.000 0.484 140 T N 2.638 117.215 114.554 0.037 0.000 2.821 140 T HA 0.123 4.472 4.350 -0.000 0.000 0.267 140 T C 2.226 176.962 174.700 0.060 0.000 1.046 140 T CA 1.243 63.368 62.100 0.042 0.000 1.139 140 T CB -0.715 68.171 68.868 0.029 0.000 0.871 140 T HN 0.615 nan 8.240 nan 0.000 0.454 141 A N 1.531 124.384 122.820 0.056 0.000 1.877 141 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 141 A C 2.616 180.272 177.584 0.120 0.000 1.186 141 A CA 1.990 54.071 52.037 0.073 0.000 0.620 141 A CB -0.962 18.066 19.000 0.047 0.000 0.822 141 A HN 0.440 nan 8.150 nan 0.000 0.443 142 S N -0.375 115.383 115.700 0.097 0.000 2.370 142 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 142 S C 2.056 176.773 174.600 0.195 0.000 1.033 142 S CA 1.910 60.194 58.200 0.139 0.000 1.011 142 S CB -0.619 62.634 63.200 0.088 0.000 0.852 142 S HN 0.711 nan 8.310 nan 0.000 0.457 143 T N 2.866 117.497 114.554 0.128 0.000 2.737 143 T HA 0.034 4.384 4.350 -0.000 0.000 0.265 143 T C 1.785 176.555 174.700 0.117 0.000 1.038 143 T CA 0.871 63.035 62.100 0.107 0.000 1.144 143 T CB -0.324 68.585 68.868 0.069 0.000 0.866 143 T HN 0.199 nan 8.240 nan 0.000 0.434 144 I N 0.795 121.436 120.570 0.119 0.000 2.151 144 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 144 I C 2.152 178.357 176.117 0.148 0.000 1.080 144 I CA 1.639 63.006 61.300 0.111 0.000 1.339 144 I CB -1.045 37.012 38.000 0.095 0.000 1.039 144 I HN 0.201 nan 8.210 nan 0.000 0.409 145 F N 2.161 122.145 119.950 0.056 0.000 2.084 145 F HA -0.228 4.299 4.527 -0.000 0.000 0.296 145 F C 2.402 178.260 175.800 0.097 0.000 1.111 145 F CA 1.785 59.829 58.000 0.073 0.000 1.224 145 F CB -0.338 38.695 39.000 0.055 0.000 0.991 145 F HN 0.097 nan 8.300 nan 0.000 0.471 146 D N 0.146 120.633 120.400 0.145 0.000 2.123 146 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 146 D C 1.908 178.190 176.300 -0.030 0.000 0.992 146 D CA 1.259 55.284 54.000 0.042 0.000 0.833 146 D CB -0.518 40.346 40.800 0.106 0.000 0.954 146 D HN 0.323 nan 8.370 nan 0.000 0.455 147 N N 0.187 118.893 118.700 0.010 0.000 2.058 147 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 147 N C 1.862 177.355 175.510 -0.029 0.000 1.037 147 N CA 0.670 53.720 53.050 -0.000 0.000 0.848 147 N CB -0.771 37.734 38.487 0.030 0.000 1.021 147 N HN 0.303 nan 8.380 nan 0.000 0.422 148 Y N 1.892 122.110 120.300 -0.136 0.000 2.207 148 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 148 Y C 2.363 178.135 175.900 -0.214 0.000 1.156 148 Y CA 1.631 59.635 58.100 -0.159 0.000 1.182 148 Y CB -0.459 37.902 38.460 -0.165 0.000 0.979 148 Y HN 0.011 nan 8.280 nan 0.000 0.521 149 T N 0.491 114.917 114.554 -0.212 0.000 2.571 149 T HA -0.194 4.156 4.350 -0.000 0.000 0.255 149 T C 1.536 176.125 174.700 -0.185 0.000 1.100 149 T CA 1.493 63.434 62.100 -0.265 0.000 1.199 149 T CB -0.521 68.115 68.868 -0.388 0.000 0.870 149 T HN 0.396 nan 8.240 nan 0.000 0.399 150 N N 1.414 120.036 118.700 -0.131 0.000 2.580 150 N HA -0.092 4.648 4.740 -0.000 0.000 0.193 150 N C 1.481 176.929 175.510 -0.104 0.000 1.075 150 N CA 0.876 53.873 53.050 -0.088 0.000 0.921 150 N CB -0.130 38.327 38.487 -0.052 0.000 0.950 150 N HN 0.415 nan 8.380 nan 0.000 0.449 151 A N 1.437 124.164 122.820 -0.155 0.000 2.054 151 A HA 0.187 4.507 4.320 -0.000 0.000 0.221 151 A C 1.025 178.488 177.584 -0.201 0.000 1.587 151 A CA -0.270 51.666 52.037 -0.168 0.000 0.664 151 A CB -0.407 18.476 19.000 -0.196 0.000 1.248 151 A HN 0.057 nan 8.150 nan 0.000 0.527 152 I N 1.787 122.161 120.570 -0.327 0.000 3.115 152 I HA -0.133 4.037 4.170 -0.000 0.000 0.315 152 I C 0.140 176.156 176.117 -0.168 0.000 1.211 152 I CA 0.960 62.075 61.300 -0.308 0.000 1.453 152 I CB -0.039 37.662 38.000 -0.497 0.000 1.307 152 I HN 0.556 nan 8.210 nan 0.000 0.568 153 E N 4.941 125.070 120.200 -0.117 0.000 2.243 153 E HA 0.170 4.520 4.350 -0.000 0.000 0.260 153 E C 0.306 176.883 176.600 -0.038 0.000 0.985 153 E CA -0.864 55.495 56.400 -0.067 0.000 0.858 153 E CB 0.847 30.514 29.700 -0.055 0.000 1.210 153 E HN 0.458 nan 8.360 nan 0.000 0.411 154 D N 0.783 121.170 120.400 -0.022 0.000 2.360 154 D HA -0.212 4.428 4.640 -0.000 0.000 0.192 154 D C 1.536 177.841 176.300 0.008 0.000 1.025 154 D CA 2.081 56.079 54.000 -0.004 0.000 0.903 154 D CB -0.093 40.705 40.800 -0.003 0.000 0.900 154 D HN 0.410 nan 8.370 nan 0.000 0.452 155 T N 0.305 114.861 114.554 0.004 0.000 2.737 155 T HA -0.071 4.279 4.350 -0.000 0.000 0.265 155 T C 2.289 177.009 174.700 0.035 0.000 1.038 155 T CA 0.752 62.862 62.100 0.017 0.000 1.144 155 T CB -0.194 68.680 68.868 0.010 0.000 0.866 155 T HN 0.005 nan 8.240 nan 0.000 0.434 156 V N 2.390 122.320 119.914 0.027 0.000 2.427 156 V HA -0.166 3.953 4.120 -0.000 0.000 0.248 156 V C 2.830 178.966 176.094 0.070 0.000 1.051 156 V CA 1.915 64.246 62.300 0.052 0.000 1.048 156 V CB -0.975 30.873 31.823 0.043 0.000 0.666 156 V HN 0.654 nan 8.190 nan 0.000 0.456 157 S N 0.904 116.635 115.700 0.052 0.000 2.368 157 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 157 S C 2.116 176.766 174.600 0.082 0.000 1.029 157 S CA 1.234 59.471 58.200 0.063 0.000 0.988 157 S CB -1.072 62.153 63.200 0.041 0.000 0.838 157 S HN 0.526 nan 8.310 nan 0.000 0.462 158 G N 2.564 111.408 108.800 0.072 0.000 2.863 158 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.217 158 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.217 158 G C 1.218 176.211 174.900 0.155 0.000 1.315 158 G CA 1.391 46.544 45.100 0.088 0.000 0.796 158 G HN 0.557 nan 8.290 nan 0.000 0.669 159 D N 0.905 121.403 120.400 0.163 0.000 2.092 159 D HA -0.108 4.531 4.640 -0.000 0.000 0.193 159 D C 1.808 178.213 176.300 0.175 0.000 0.994 159 D CA 1.131 55.275 54.000 0.239 0.000 0.828 159 D CB -0.386 40.526 40.800 0.188 0.000 0.963 159 D HN 0.251 nan 8.370 nan 0.000 0.450 160 N N 1.260 120.025 118.700 0.109 0.000 2.434 160 N HA -0.075 4.664 4.740 -0.000 0.000 0.196 160 N C 1.376 176.915 175.510 0.048 0.000 1.183 160 N CA 0.006 53.088 53.050 0.053 0.000 0.849 160 N CB 0.272 38.799 38.487 0.067 0.000 0.992 160 N HN 0.540 nan 8.380 nan 0.000 0.460 161 E N 1.584 121.835 120.200 0.085 0.000 2.118 161 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 161 E C 1.928 178.558 176.600 0.049 0.000 0.992 161 E CA 0.865 57.314 56.400 0.083 0.000 0.804 161 E CB 0.043 29.809 29.700 0.110 0.000 0.741 161 E HN 0.375 nan 8.360 nan 0.000 0.458 162 M N 0.034 119.643 119.600 0.014 0.000 2.132 162 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 162 M C 1.875 178.097 176.300 -0.131 0.000 1.065 162 M CA 1.320 56.590 55.300 -0.050 0.000 1.122 162 M CB -0.365 32.153 32.600 -0.137 0.000 1.365 162 M HN 0.061 nan 8.290 nan 0.000 0.411 163 I N 1.407 121.850 120.570 -0.212 0.000 2.264 163 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 163 I C 2.282 178.356 176.117 -0.071 0.000 1.111 163 I CA 1.066 62.188 61.300 -0.295 0.000 1.382 163 I CB -0.861 36.996 38.000 -0.238 0.000 1.060 163 I HN 0.307 nan 8.210 nan 0.000 0.418 164 L N 0.233 121.464 121.223 0.014 0.000 2.023 164 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 164 L C 2.223 179.153 176.870 0.099 0.000 1.073 164 L CA 1.637 56.560 54.840 0.137 0.000 0.745 164 L CB -1.228 40.927 42.059 0.161 0.000 0.900 164 L HN 0.258 nan 8.230 nan 0.000 0.435 165 N N -0.376 118.321 118.700 -0.004 0.000 2.192 165 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 165 N C 1.811 177.107 175.510 -0.357 0.000 1.013 165 N CA 1.177 54.115 53.050 -0.186 0.000 0.863 165 N CB -0.390 37.989 38.487 -0.180 0.000 0.990 165 N HN 0.175 nan 8.380 nan 0.000 0.430 166 L N 1.168 122.287 121.223 -0.173 0.000 1.994 166 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 166 L C 2.229 179.019 176.870 -0.134 0.000 1.071 166 L CA 1.722 56.465 54.840 -0.163 0.000 0.745 166 L CB -1.080 40.994 42.059 0.025 0.000 0.892 166 L HN 0.139 nan 8.230 nan 0.000 0.431 167 A N -0.905 121.945 122.820 0.050 0.000 1.883 167 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 167 A C 2.315 179.815 177.584 -0.140 0.000 1.186 167 A CA 1.923 54.036 52.037 0.126 0.000 0.624 167 A CB -0.878 18.236 19.000 0.191 0.000 0.822 167 A HN 0.623 nan 8.150 nan 0.000 0.444 168 E N -0.223 119.765 120.200 -0.354 0.000 2.097 168 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 168 E C 2.179 178.589 176.600 -0.318 0.000 1.000 168 E CA 1.524 57.594 56.400 -0.550 0.000 0.804 168 E CB -0.192 29.281 29.700 -0.379 0.000 0.740 168 E HN 0.593 nan 8.360 nan 0.000 0.454 169 S N -0.711 114.794 115.700 -0.325 0.000 2.348 169 S HA -0.195 4.275 4.470 -0.000 0.000 0.221 169 S C 1.865 176.486 174.600 0.035 0.000 1.033 169 S CA 1.409 59.467 58.200 -0.236 0.000 1.010 169 S CB -0.602 62.334 63.200 -0.440 0.000 0.891 169 S HN 0.530 nan 8.310 nan 0.000 0.442 170 Y N 1.084 121.428 120.300 0.074 0.000 2.256 170 Y HA -0.058 4.492 4.550 -0.000 0.000 0.288 170 Y C 2.269 178.240 175.900 0.120 0.000 1.155 170 Y CA 1.156 59.343 58.100 0.145 0.000 1.203 170 Y CB -0.213 38.308 38.460 0.102 0.000 0.980 170 Y HN 0.298 nan 8.280 nan 0.000 0.530 171 I N -0.121 120.536 120.570 0.145 0.000 2.286 171 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 171 I C 2.164 178.309 176.117 0.047 0.000 1.104 171 I CA 1.309 62.630 61.300 0.034 0.000 1.397 171 I CB -0.295 37.623 38.000 -0.137 0.000 1.072 171 I HN 0.148 nan 8.210 nan 0.000 0.417 172 K N 0.241 120.665 120.400 0.040 0.000 2.097 172 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 172 K C 2.093 178.770 176.600 0.127 0.000 1.049 172 K CA 1.504 57.825 56.287 0.056 0.000 0.933 172 K CB -0.246 32.283 32.500 0.048 0.000 0.717 172 K HN 0.139 nan 8.250 nan 0.000 0.442 173 F N 1.330 121.318 119.950 0.064 0.000 2.171 173 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 173 F C 2.015 177.844 175.800 0.050 0.000 1.090 173 F CA 1.282 59.325 58.000 0.072 0.000 1.293 173 F CB -0.195 38.882 39.000 0.130 0.000 1.013 173 F HN -0.042 nan 8.300 nan 0.000 0.486 174 A N -0.994 121.813 122.820 -0.022 0.000 1.878 174 A HA -0.041 4.279 4.320 -0.000 0.000 0.213 174 A C 2.147 179.661 177.584 -0.117 0.000 1.192 174 A CA 1.617 53.582 52.037 -0.120 0.000 0.619 174 A CB -1.298 17.709 19.000 0.011 0.000 0.837 174 A HN 0.327 nan 8.150 nan 0.000 0.446 175 T N -0.227 114.296 114.554 -0.052 0.000 2.849 175 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 175 T C 0.938 175.598 174.700 -0.066 0.000 1.066 175 T CA 1.381 63.454 62.100 -0.045 0.000 1.130 175 T CB -0.608 68.247 68.868 -0.021 0.000 0.864 175 T HN 0.743 nan 8.240 nan 0.000 0.481 176 N N 0.525 119.170 118.700 -0.092 0.000 2.747 176 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 176 N C -0.296 175.184 175.510 -0.049 0.000 1.107 176 N CA 0.378 53.366 53.050 -0.103 0.000 0.707 176 N CB -0.754 37.656 38.487 -0.128 0.000 1.054 176 N HN 0.610 nan 8.380 nan 0.000 0.555 177 K N 0.442 120.828 120.400 -0.023 0.000 2.138 177 K HA 0.348 4.668 4.320 -0.000 0.000 0.263 177 K C -0.015 176.589 176.600 0.006 0.000 0.965 177 K CA -0.537 55.744 56.287 -0.009 0.000 0.868 177 K CB 1.114 33.610 32.500 -0.006 0.000 1.083 177 K HN 0.163 nan 8.250 nan 0.000 0.443 178 E N 0.427 120.631 120.200 0.006 0.000 2.660 178 E HA -0.272 4.078 4.350 -0.000 0.000 0.260 178 E C 0.477 177.088 176.600 0.019 0.000 1.122 178 E CA 1.035 57.442 56.400 0.010 0.000 0.755 178 E CB -1.155 28.557 29.700 0.019 0.000 1.345 178 E HN 0.899 nan 8.360 nan 0.000 0.421 179 T N -1.931 112.631 114.554 0.013 0.000 2.929 179 T HA 0.000 4.350 4.350 -0.000 0.000 0.271 179 T C 1.518 176.214 174.700 -0.006 0.000 1.085 179 T CA 1.509 63.624 62.100 0.025 0.000 1.125 179 T CB 0.044 68.906 68.868 -0.009 0.000 0.874 179 T HN 0.418 nan 8.240 nan 0.000 0.494 180 A N -0.401 122.400 122.820 -0.031 0.000 2.085 180 A HA 0.303 4.623 4.320 -0.000 0.000 0.208 180 A C 2.064 179.595 177.584 -0.090 0.000 1.191 180 A CA 0.953 52.958 52.037 -0.054 0.000 0.799 180 A CB 0.032 19.005 19.000 -0.046 0.000 0.877 180 A HN 0.538 nan 8.150 nan 0.000 0.473 181 T N -1.660 112.801 114.554 -0.155 0.000 2.947 181 T HA 0.091 4.441 4.350 -0.000 0.000 0.180 181 T C 1.928 176.410 174.700 -0.362 0.000 0.750 181 T CA 0.690 62.553 62.100 -0.395 0.000 1.687 181 T CB -0.783 68.024 68.868 -0.102 0.000 2.488 181 T HN 0.276 nan 8.240 nan 0.000 0.417 182 S N 1.591 117.263 115.700 -0.046 0.000 2.393 182 S HA -0.299 4.171 4.470 -0.000 0.000 0.234 182 S C 2.001 176.667 174.600 0.110 0.000 1.064 182 S CA 2.337 60.586 58.200 0.082 0.000 1.088 182 S CB -0.775 62.467 63.200 0.071 0.000 0.939 182 S HN 0.437 nan 8.310 nan 0.000 0.448 183 N N -0.112 118.647 118.700 0.098 0.000 2.171 183 N HA 0.041 4.781 4.740 -0.000 0.000 0.184 183 N C 1.533 177.246 175.510 0.338 0.000 1.021 183 N CA 1.528 54.702 53.050 0.208 0.000 0.854 183 N CB -0.609 37.993 38.487 0.191 0.000 0.994 183 N HN 0.645 nan 8.380 nan 0.000 0.426 184 F N -0.128 119.822 119.950 -0.000 0.000 2.102 184 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 184 F C 1.619 177.483 175.800 0.105 0.000 1.105 184 F CA 1.061 59.051 58.000 -0.017 0.000 1.239 184 F CB -0.224 38.654 39.000 -0.203 0.000 0.991 184 F HN 0.138 nan 8.300 nan 0.000 0.474 185 Y N -1.519 118.763 120.300 -0.031 0.000 2.333 185 Y HA -0.320 4.230 4.550 -0.000 0.000 0.290 185 Y C 2.271 178.135 175.900 -0.060 0.000 1.144 185 Y CA 0.834 58.834 58.100 -0.167 0.000 1.228 185 Y CB -0.563 37.858 38.460 -0.065 0.000 0.985 185 Y HN 0.248 nan 8.280 nan 0.000 0.542 186 Y N -0.319 120.030 120.300 0.082 0.000 2.109 186 Y HA -0.316 4.234 4.550 -0.000 0.000 0.285 186 Y C 1.982 177.798 175.900 -0.139 0.000 1.131 186 Y CA 1.306 59.370 58.100 -0.060 0.000 1.121 186 Y CB -1.077 37.290 38.460 -0.153 0.000 0.987 186 Y HN 0.061 nan 8.280 nan 0.000 0.495 187 Y N 0.437 120.670 120.300 -0.112 0.000 2.242 187 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 187 Y C 2.658 178.474 175.900 -0.140 0.000 1.137 187 Y CA 1.562 59.546 58.100 -0.193 0.000 1.181 187 Y CB -0.358 38.097 38.460 -0.009 0.000 0.989 187 Y HN 0.136 nan 8.280 nan 0.000 0.527 188 E N 0.781 121.007 120.200 0.043 0.000 2.035 188 E HA -0.325 4.025 4.350 -0.000 0.000 0.204 188 E C 2.131 178.695 176.600 -0.060 0.000 1.025 188 E CA 1.853 58.215 56.400 -0.063 0.000 0.835 188 E CB -0.286 29.227 29.700 -0.311 0.000 0.764 188 E HN 0.609 nan 8.360 nan 0.000 0.457 189 E N 0.277 120.419 120.200 -0.097 0.000 2.058 189 E HA -0.190 4.159 4.350 -0.000 0.000 0.194 189 E C 2.497 179.063 176.600 -0.056 0.000 0.997 189 E CA 1.132 57.485 56.400 -0.078 0.000 0.801 189 E CB -0.186 29.467 29.700 -0.078 0.000 0.746 189 E HN 0.205 nan 8.360 nan 0.000 0.450 190 L N 0.950 122.074 121.223 -0.164 0.000 2.043 190 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 190 L C 2.861 179.779 176.870 0.081 0.000 1.075 190 L CA 1.754 56.541 54.840 -0.088 0.000 0.752 190 L CB -0.845 41.017 42.059 -0.328 0.000 0.891 190 L HN 0.334 nan 8.230 nan 0.000 0.432 191 S N -0.656 115.072 115.700 0.045 0.000 2.402 191 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 191 S C 1.579 176.229 174.600 0.083 0.000 1.021 191 S CA 0.638 58.886 58.200 0.079 0.000 0.974 191 S CB -0.365 62.876 63.200 0.068 0.000 0.800 191 S HN 0.530 nan 8.310 nan 0.000 0.484 192 Q N 0.592 120.423 119.800 0.052 0.000 2.282 192 Q HA 0.222 4.562 4.340 -0.000 0.000 0.205 192 Q C 0.345 176.346 176.000 0.001 0.000 0.915 192 Q CA 0.562 56.381 55.803 0.027 0.000 0.949 192 Q CB 0.033 28.775 28.738 0.006 0.000 1.035 192 Q HN 0.624 nan 8.270 nan 0.000 0.484 193 T N -1.471 113.094 114.554 0.018 0.000 3.074 193 T HA 0.154 4.504 4.350 -0.000 0.000 0.258 193 T C -0.110 174.331 174.700 -0.432 0.000 0.891 193 T CA -0.073 61.945 62.100 -0.137 0.000 0.867 193 T CB 0.419 69.301 68.868 0.025 0.000 1.261 193 T HN 0.093 nan 8.240 nan 0.000 0.537 194 F N 2.497 122.455 119.950 0.014 0.000 2.541 194 F HA 0.315 4.841 4.527 -0.000 0.000 0.368 194 F C -2.511 173.318 175.800 0.048 0.000 1.530 194 F CA -2.240 55.775 58.000 0.025 0.000 1.102 194 F CB 0.963 39.962 39.000 -0.002 0.000 1.382 194 F HN -0.157 nan 8.300 nan 0.000 0.541 195 P HA -0.039 nan 4.420 nan 0.000 0.237 195 P C -0.003 177.454 177.300 0.261 0.000 1.149 195 P CA 0.822 64.058 63.100 0.227 0.000 1.254 195 P CB 0.169 32.036 31.700 0.279 0.000 1.382 196 T N 1.328 115.990 114.554 0.180 0.000 2.905 196 T HA 0.239 4.589 4.350 -0.000 0.000 0.283 196 T C 0.681 175.415 174.700 0.057 0.000 1.031 196 T CA -0.287 61.928 62.100 0.191 0.000 1.002 196 T CB 0.752 69.707 68.868 0.145 0.000 1.200 196 T HN 0.221 nan 8.240 nan 0.000 0.560 197 W N 0.685 121.953 121.300 -0.053 0.000 2.418 197 W HA 0.149 4.809 4.660 -0.000 0.000 0.292 197 W C 2.496 178.797 176.519 -0.364 0.000 1.213 197 W CA 0.581 57.785 57.345 -0.234 0.000 1.283 197 W CB -0.077 29.386 29.460 0.006 0.000 1.119 197 W HN 0.620 nan 8.180 nan 0.000 0.542 198 K N 0.105 120.447 120.400 -0.096 0.000 1.977 198 K HA -0.235 4.085 4.320 -0.000 0.000 0.218 198 K C 2.074 178.606 176.600 -0.114 0.000 1.051 198 K CA 2.883 59.018 56.287 -0.253 0.000 0.953 198 K CB -0.758 31.679 32.500 -0.104 0.000 0.727 198 K HN 0.162 nan 8.250 nan 0.000 0.445 199 T N -0.401 114.134 114.554 -0.032 0.000 2.685 199 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 199 T C 1.959 176.649 174.700 -0.017 0.000 1.034 199 T CA 1.618 63.729 62.100 0.018 0.000 1.149 199 T CB -0.404 68.494 68.868 0.049 0.000 0.860 199 T HN 0.202 nan 8.240 nan 0.000 0.449 200 Q N 0.539 120.267 119.800 -0.119 0.000 1.993 200 Q HA 0.071 4.411 4.340 -0.000 0.000 0.202 200 Q C 2.197 178.092 176.000 -0.174 0.000 0.984 200 Q CA 1.041 56.723 55.803 -0.201 0.000 0.837 200 Q CB -0.890 27.545 28.738 -0.505 0.000 0.902 200 Q HN 0.396 nan 8.270 nan 0.000 0.423 201 L N -0.086 121.015 121.223 -0.202 0.000 2.079 201 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 201 L C 1.978 178.747 176.870 -0.168 0.000 1.081 201 L CA 2.224 56.981 54.840 -0.138 0.000 0.752 201 L CB -1.389 40.592 42.059 -0.130 0.000 0.896 201 L HN 0.384 nan 8.230 nan 0.000 0.433 202 G N -0.991 107.680 108.800 -0.216 0.000 2.453 202 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.215 202 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.215 202 G C 1.584 176.208 174.900 -0.460 0.000 1.201 202 G CA 0.762 45.580 45.100 -0.470 0.000 0.784 202 G HN 0.346 nan 8.290 nan 0.000 0.545 203 L N 0.535 121.648 121.223 -0.182 0.000 2.051 203 L HA -0.085 4.255 4.340 -0.000 0.000 0.214 203 L C 2.578 179.390 176.870 -0.097 0.000 1.076 203 L CA 1.866 56.668 54.840 -0.064 0.000 0.758 203 L CB -0.826 41.278 42.059 0.076 0.000 0.890 203 L HN 0.238 nan 8.230 nan 0.000 0.433 204 L N -0.359 120.849 121.223 -0.026 0.000 2.079 204 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 204 L C 2.239 179.114 176.870 0.009 0.000 1.081 204 L CA 1.778 56.654 54.840 0.060 0.000 0.752 204 L CB -1.092 40.999 42.059 0.053 0.000 0.896 204 L HN 0.398 nan 8.230 nan 0.000 0.433 205 N N -0.477 118.168 118.700 -0.091 0.000 2.188 205 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 205 N C 1.710 177.200 175.510 -0.032 0.000 1.018 205 N CA 1.263 54.279 53.050 -0.057 0.000 0.858 205 N CB -0.053 38.316 38.487 -0.197 0.000 0.989 205 N HN 0.297 nan 8.380 nan 0.000 0.426 206 L N 1.005 122.120 121.223 -0.180 0.000 2.191 206 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 206 L C 2.072 178.742 176.870 -0.332 0.000 1.103 206 L CA 1.422 56.133 54.840 -0.216 0.000 0.769 206 L CB -1.564 40.350 42.059 -0.242 0.000 0.908 206 L HN 0.283 nan 8.230 nan 0.000 0.438 207 H N -0.315 118.675 119.070 -0.134 0.000 2.307 207 H HA -0.012 4.544 4.556 -0.000 0.000 0.303 207 H C 2.442 177.720 175.328 -0.084 0.000 1.073 207 H CA 0.950 56.910 56.048 -0.146 0.000 1.338 207 H CB -0.177 29.534 29.762 -0.086 0.000 1.389 207 H HN 0.214 nan 8.280 nan 0.000 0.503 208 L N 0.709 121.980 121.223 0.080 0.000 2.043 208 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 208 L C 2.770 179.656 176.870 0.027 0.000 1.075 208 L CA 1.227 56.100 54.840 0.055 0.000 0.752 208 L CB -0.450 41.650 42.059 0.069 0.000 0.891 208 L HN 0.255 nan 8.230 nan 0.000 0.432 209 Q N -0.228 119.586 119.800 0.022 0.000 2.077 209 Q HA -0.305 4.035 4.340 -0.000 0.000 0.206 209 Q C 2.103 178.078 176.000 -0.042 0.000 0.989 209 Q CA 1.854 57.653 55.803 -0.007 0.000 0.853 209 Q CB -0.192 28.552 28.738 0.010 0.000 0.907 209 Q HN 0.578 nan 8.270 nan 0.000 0.418 210 Q N -0.541 119.221 119.800 -0.064 0.000 2.403 210 Q HA -0.005 4.335 4.340 -0.000 0.000 0.203 210 Q C -0.072 175.906 176.000 -0.037 0.000 0.932 210 Q CA 0.002 55.761 55.803 -0.073 0.000 0.945 210 Q CB 0.364 29.015 28.738 -0.146 0.000 1.045 210 Q HN 0.164 nan 8.270 nan 0.000 0.511 211 R N -1.073 119.418 120.500 -0.015 0.000 3.728 211 R HA -0.126 4.214 4.340 -0.000 0.000 0.478 211 R C -0.841 175.457 176.300 -0.003 0.000 0.932 211 R CA 0.940 57.035 56.100 -0.007 0.000 1.317 211 R CB -1.932 28.360 30.300 -0.012 0.000 1.987 211 R HN 0.248 nan 8.270 nan 0.000 0.509 212 N N 1.737 120.440 118.700 0.006 0.000 3.127 212 N HA 0.039 4.779 4.740 -0.000 0.000 0.317 212 N C 1.452 176.943 175.510 -0.031 0.000 1.242 212 N CA 0.841 53.884 53.050 -0.011 0.000 1.203 212 N CB -0.354 38.138 38.487 0.009 0.000 1.462 212 N HN 0.588 nan 8.380 nan 0.000 0.546 213 I N -1.488 119.071 120.570 -0.019 0.000 2.335 213 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 213 I C 1.817 177.910 176.117 -0.041 0.000 1.129 213 I CA 1.073 62.361 61.300 -0.019 0.000 1.402 213 I CB -0.029 37.965 38.000 -0.011 0.000 1.069 213 I HN 0.149 nan 8.210 nan 0.000 0.424 214 A N 1.486 124.275 122.820 -0.052 0.000 1.841 214 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 214 A C 2.106 179.625 177.584 -0.109 0.000 1.199 214 A CA 2.276 54.276 52.037 -0.061 0.000 0.621 214 A CB -0.937 18.034 19.000 -0.049 0.000 0.835 214 A HN 0.549 nan 8.150 nan 0.000 0.445 215 E N -0.072 120.007 120.200 -0.202 0.000 2.085 215 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 215 E C 2.221 178.616 176.600 -0.342 0.000 0.994 215 E CA 1.384 57.556 56.400 -0.379 0.000 0.801 215 E CB -0.492 28.707 29.700 -0.835 0.000 0.743 215 E HN 0.583 nan 8.360 nan 0.000 0.453 216 A N 0.718 123.398 122.820 -0.234 0.000 1.883 216 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 216 A C 2.209 179.783 177.584 -0.017 0.000 1.186 216 A CA 1.992 54.004 52.037 -0.040 0.000 0.624 216 A CB -0.719 18.296 19.000 0.025 0.000 0.822 216 A HN 0.213 nan 8.150 nan 0.000 0.444 217 Q N -0.034 119.748 119.800 -0.031 0.000 2.077 217 Q HA -0.102 4.238 4.340 -0.000 0.000 0.206 217 Q C 1.955 177.953 176.000 -0.003 0.000 0.989 217 Q CA 2.459 58.255 55.803 -0.011 0.000 0.853 217 Q CB -1.202 27.525 28.738 -0.019 0.000 0.907 217 Q HN 0.526 nan 8.270 nan 0.000 0.418 218 G N 0.735 109.519 108.800 -0.027 0.000 2.480 218 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 218 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 218 G C 1.357 176.260 174.900 0.005 0.000 1.200 218 G CA 0.985 46.078 45.100 -0.012 0.000 0.782 218 G HN 0.408 nan 8.290 nan 0.000 0.554 219 I N 1.238 121.808 120.570 0.001 0.000 2.300 219 I HA -0.177 3.992 4.170 -0.000 0.000 0.252 219 I C 2.839 178.954 176.117 -0.003 0.000 1.119 219 I CA 0.898 62.200 61.300 0.004 0.000 1.384 219 I CB -1.137 36.894 38.000 0.052 0.000 1.062 219 I HN 0.060 nan 8.210 nan 0.000 0.426 220 V N 0.737 120.688 119.914 0.061 0.000 2.273 220 V HA -0.176 3.944 4.120 -0.000 0.000 0.242 220 V C 2.407 178.582 176.094 0.135 0.000 1.035 220 V CA 1.374 63.769 62.300 0.158 0.000 1.013 220 V CB -0.750 31.154 31.823 0.136 0.000 0.652 220 V HN 0.354 nan 8.190 nan 0.000 0.452 221 E N 0.402 120.651 120.200 0.082 0.000 2.114 221 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 221 E C 2.243 178.886 176.600 0.072 0.000 1.008 221 E CA 1.678 58.123 56.400 0.076 0.000 0.810 221 E CB -0.337 29.392 29.700 0.048 0.000 0.739 221 E HN 0.521 nan 8.360 nan 0.000 0.456 222 L N 1.031 122.282 121.223 0.047 0.000 2.012 222 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 222 L C 2.346 179.234 176.870 0.030 0.000 1.073 222 L CA 1.230 56.106 54.840 0.060 0.000 0.748 222 L CB -0.206 41.884 42.059 0.052 0.000 0.891 222 L HN 0.179 nan 8.230 nan 0.000 0.431 223 L N -0.257 120.856 121.223 -0.185 0.000 2.549 223 L HA -0.208 4.132 4.340 -0.000 0.000 0.230 223 L C 2.151 178.927 176.870 -0.158 0.000 1.162 223 L CA 0.558 55.067 54.840 -0.552 0.000 0.834 223 L CB -0.178 41.228 42.059 -1.088 0.000 0.947 223 L HN 0.411 nan 8.230 nan 0.000 0.452 224 L N -1.875 119.394 121.223 0.076 0.000 2.463 224 L HA 0.080 4.420 4.340 -0.000 0.000 0.219 224 L C 1.468 178.424 176.870 0.143 0.000 1.088 224 L CA -0.146 54.797 54.840 0.172 0.000 0.849 224 L CB 0.037 42.205 42.059 0.182 0.000 1.012 224 L HN 0.107 nan 8.230 nan 0.000 0.468 225 S N 0.673 116.448 115.700 0.126 0.000 2.544 225 S HA -0.107 4.362 4.470 -0.000 0.000 0.290 225 S C 1.115 175.798 174.600 0.140 0.000 1.276 225 S CA -0.441 57.833 58.200 0.123 0.000 1.075 225 S CB 0.248 63.524 63.200 0.126 0.000 0.849 225 S HN 0.241 nan 8.310 nan 0.000 0.494 226 D N 3.325 123.795 120.400 0.117 0.000 2.263 226 D HA -0.251 4.389 4.640 -0.000 0.000 0.193 226 D C 1.214 177.588 176.300 0.123 0.000 1.013 226 D CA 1.968 56.037 54.000 0.114 0.000 0.892 226 D CB -0.319 40.534 40.800 0.088 0.000 0.909 226 D HN 0.920 nan 8.370 nan 0.000 0.449 227 Y N 0.105 120.370 120.300 -0.059 0.000 2.241 227 Y HA -0.284 4.265 4.550 -0.000 0.000 0.286 227 Y C 1.618 177.378 175.900 -0.233 0.000 1.166 227 Y CA 1.396 59.381 58.100 -0.192 0.000 1.203 227 Y CB -0.540 37.714 38.460 -0.344 0.000 0.977 227 Y HN 0.122 nan 8.280 nan 0.000 0.529 228 Y N -1.825 118.395 120.300 -0.134 0.000 2.506 228 Y HA 0.041 4.591 4.550 -0.000 0.000 0.287 228 Y C 2.329 178.378 175.900 0.249 0.000 1.147 228 Y CA 0.602 58.610 58.100 -0.153 0.000 1.241 228 Y CB -0.125 38.027 38.460 -0.513 0.000 1.279 228 Y HN -0.071 nan 8.280 nan 0.000 0.527 229 S N -0.732 115.201 115.700 0.388 0.000 2.671 229 S HA 0.118 4.588 4.470 -0.000 0.000 0.220 229 S C 0.831 175.551 174.600 0.200 0.000 0.951 229 S CA 0.451 58.873 58.200 0.370 0.000 0.932 229 S CB 0.006 63.402 63.200 0.326 0.000 0.777 229 S HN 0.189 nan 8.310 nan 0.000 0.508 230 V N 0.030 120.036 119.914 0.154 0.000 3.744 230 V HA 0.103 4.223 4.120 -0.000 0.000 0.183 230 V C 1.272 177.411 176.094 0.076 0.000 1.397 230 V CA -0.163 62.195 62.300 0.097 0.000 1.244 230 V CB -0.261 31.612 31.823 0.084 0.000 1.227 230 V HN 0.223 nan 8.190 nan 0.000 0.569 231 E N 1.308 121.551 120.200 0.071 0.000 2.533 231 E HA -0.051 4.299 4.350 -0.000 0.000 0.201 231 E C 0.451 177.066 176.600 0.024 0.000 1.097 231 E CA 0.631 57.067 56.400 0.060 0.000 0.887 231 E CB 0.102 29.873 29.700 0.117 0.000 0.855 231 E HN 0.630 nan 8.360 nan 0.000 0.540 232 Q N -0.751 119.080 119.800 0.051 0.000 2.040 232 Q HA 0.115 4.455 4.340 -0.000 0.000 0.240 232 Q C 0.570 176.634 176.000 0.105 0.000 0.844 232 Q CA -0.085 55.770 55.803 0.086 0.000 1.003 232 Q CB 0.580 29.395 28.738 0.129 0.000 1.281 232 Q HN 0.029 nan 8.270 nan 0.000 0.402 233 K N 0.524 120.959 120.400 0.059 0.000 2.228 233 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 233 K C 1.500 178.062 176.600 -0.064 0.000 1.045 233 K CA 1.017 57.305 56.287 0.002 0.000 0.931 233 K CB 0.265 32.766 32.500 0.001 0.000 0.727 233 K HN 0.217 nan 8.250 nan 0.000 0.458 234 E N 1.941 122.121 120.200 -0.033 0.000 1.957 234 E HA -0.148 4.202 4.350 -0.000 0.000 0.214 234 E C 0.605 177.132 176.600 -0.122 0.000 0.922 234 E CA 1.111 57.480 56.400 -0.053 0.000 0.977 234 E CB -0.412 29.293 29.700 0.009 0.000 0.841 234 E HN 0.396 nan 8.360 nan 0.000 0.583 235 N N 0.546 119.216 118.700 -0.050 0.000 3.193 235 N HA 0.124 4.864 4.740 -0.000 0.000 0.312 235 N C 0.018 175.337 175.510 -0.318 0.000 1.261 235 N CA 0.629 53.611 53.050 -0.113 0.000 1.208 235 N CB 0.707 39.324 38.487 0.215 0.000 1.471 235 N HN 0.164 nan 8.380 nan 0.000 0.548 236 A N -0.304 122.168 122.820 -0.580 0.000 2.377 236 A HA 0.128 4.447 4.320 -0.000 0.000 0.174 236 A C 1.297 178.329 177.584 -0.920 0.000 1.663 236 A CA -0.114 51.158 52.037 -1.275 0.000 1.219 236 A CB 0.333 18.871 19.000 -0.770 0.000 1.499 236 A HN 0.222 nan 8.150 nan 0.000 0.481 237 V N 0.132 119.741 119.914 -0.509 0.000 3.506 237 V HA 0.036 4.156 4.120 -0.000 0.000 0.263 237 V C 2.021 177.904 176.094 -0.351 0.000 1.203 237 V CA 1.336 63.429 62.300 -0.344 0.000 1.133 237 V CB 0.554 32.241 31.823 -0.226 0.000 0.802 237 V HN 0.517 nan 8.190 nan 0.000 0.459 238 L N -0.531 120.409 121.223 -0.471 0.000 2.131 238 L HA -0.015 4.324 4.340 -0.000 0.000 0.206 238 L C 1.708 178.307 176.870 -0.452 0.000 1.087 238 L CA 2.078 56.599 54.840 -0.533 0.000 0.767 238 L CB -0.377 41.215 42.059 -0.779 0.000 0.917 238 L HN 0.447 nan 8.230 nan 0.000 0.441 239 Y N -1.825 118.300 120.300 -0.291 0.000 2.485 239 Y HA 0.069 4.619 4.550 -0.000 0.000 0.260 239 Y C 2.052 177.881 175.900 -0.118 0.000 1.173 239 Y CA -0.300 57.695 58.100 -0.175 0.000 1.252 239 Y CB 0.097 38.470 38.460 -0.144 0.000 1.123 239 Y HN 0.102 nan 8.280 nan 0.000 0.524 240 K N 2.208 122.570 120.400 -0.063 0.000 2.001 240 K HA -0.166 4.154 4.320 -0.000 0.000 0.214 240 K C -0.810 175.845 176.600 0.091 0.000 1.050 240 K CA 1.888 58.198 56.287 0.038 0.000 0.934 240 K CB -1.266 31.204 32.500 -0.049 0.000 0.718 240 K HN 0.106 nan 8.250 nan 0.000 0.443 241 P HA -0.220 nan 4.420 nan 0.000 0.213 241 P C 1.016 178.259 177.300 -0.094 0.000 1.176 241 P CA 2.140 65.173 63.100 -0.112 0.000 0.919 241 P CB -0.453 31.179 31.700 -0.113 0.000 0.791 242 T N -0.555 114.040 114.554 0.069 0.000 2.737 242 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 242 T C 1.525 176.374 174.700 0.248 0.000 1.040 242 T CA 1.364 63.630 62.100 0.278 0.000 1.142 242 T CB -0.955 68.099 68.868 0.310 0.000 0.861 242 T HN 0.026 nan 8.240 nan 0.000 0.456 243 F N 1.698 121.704 119.950 0.093 0.000 2.146 243 F HA 0.049 4.576 4.527 -0.000 0.000 0.298 243 F C 1.855 177.676 175.800 0.035 0.000 1.096 243 F CA 0.748 58.813 58.000 0.109 0.000 1.275 243 F CB -0.662 38.477 39.000 0.230 0.000 1.008 243 F HN 0.083 nan 8.300 nan 0.000 0.480 244 L N -0.084 121.037 121.223 -0.170 0.000 2.046 244 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 244 L C 2.811 179.488 176.870 -0.321 0.000 1.077 244 L CA 1.208 55.852 54.840 -0.326 0.000 0.747 244 L CB -1.346 40.581 42.059 -0.220 0.000 0.896 244 L HN 0.208 nan 8.230 nan 0.000 0.432 245 A N 0.323 123.010 122.820 -0.221 0.000 1.940 245 A HA -0.221 4.098 4.320 -0.000 0.000 0.219 245 A C 2.052 179.529 177.584 -0.178 0.000 1.176 245 A CA 1.962 53.831 52.037 -0.281 0.000 0.631 245 A CB -0.551 18.491 19.000 0.070 0.000 0.814 245 A HN 0.455 nan 8.150 nan 0.000 0.446 246 N N -0.246 118.415 118.700 -0.065 0.000 2.188 246 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 246 N C 1.886 177.337 175.510 -0.098 0.000 1.018 246 N CA 1.416 54.455 53.050 -0.017 0.000 0.858 246 N CB -0.425 38.113 38.487 0.085 0.000 0.989 246 N HN 0.676 nan 8.380 nan 0.000 0.426 247 Q N 0.469 120.130 119.800 -0.233 0.000 2.079 247 Q HA 0.012 4.352 4.340 -0.000 0.000 0.200 247 Q C 2.135 178.026 176.000 -0.181 0.000 0.974 247 Q CA 0.765 56.422 55.803 -0.243 0.000 0.840 247 Q CB -0.016 28.487 28.738 -0.393 0.000 0.898 247 Q HN 0.383 nan 8.270 nan 0.000 0.430 248 I N 0.577 121.006 120.570 -0.235 0.000 2.099 248 I HA -0.334 3.836 4.170 -0.000 0.000 0.239 248 I C 2.816 178.881 176.117 -0.086 0.000 1.066 248 I CA 1.744 62.922 61.300 -0.204 0.000 1.324 248 I CB -0.692 37.065 38.000 -0.405 0.000 1.037 248 I HN 0.339 nan 8.210 nan 0.000 0.401 249 T N 0.596 115.117 114.554 -0.055 0.000 2.788 249 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 249 T C 1.878 176.584 174.700 0.010 0.000 1.044 249 T CA 1.524 63.640 62.100 0.027 0.000 1.139 249 T CB -0.315 68.598 68.868 0.075 0.000 0.867 249 T HN 0.245 nan 8.240 nan 0.000 0.454 250 L N 1.613 122.827 121.223 -0.015 0.000 2.027 250 L HA 0.302 4.642 4.340 -0.000 0.000 0.206 250 L C 2.838 179.698 176.870 -0.016 0.000 1.074 250 L CA 2.112 56.946 54.840 -0.010 0.000 0.745 250 L CB -1.380 40.669 42.059 -0.016 0.000 0.898 250 L HN 0.318 nan 8.230 nan 0.000 0.433 251 A N -0.410 122.389 122.820 -0.035 0.000 1.978 251 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 251 A C 2.273 179.850 177.584 -0.013 0.000 1.170 251 A CA 2.050 54.068 52.037 -0.031 0.000 0.636 251 A CB -0.988 17.983 19.000 -0.049 0.000 0.810 251 A HN 0.552 nan 8.150 nan 0.000 0.448 252 L N -1.440 119.783 121.223 -0.001 0.000 2.141 252 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 252 L C 2.735 179.611 176.870 0.010 0.000 1.094 252 L CA 1.130 55.978 54.840 0.014 0.000 0.763 252 L CB -0.393 41.688 42.059 0.037 0.000 0.908 252 L HN 0.426 nan 8.230 nan 0.000 0.437 253 M N -0.837 118.767 119.600 0.007 0.000 2.229 253 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 253 M C 1.693 177.993 176.300 0.000 0.000 1.063 253 M CA 1.541 56.844 55.300 0.005 0.000 1.114 253 M CB -0.131 32.472 32.600 0.005 0.000 1.387 253 M HN 0.298 nan 8.290 nan 0.000 0.420 254 Q N 0.063 119.861 119.800 -0.003 0.000 2.320 254 Q HA 0.230 4.570 4.340 -0.000 0.000 0.201 254 Q C 0.828 176.826 176.000 -0.004 0.000 0.910 254 Q CA 0.363 56.163 55.803 -0.004 0.000 0.946 254 Q CB 0.158 28.891 28.738 -0.007 0.000 1.062 254 Q HN 0.622 nan 8.270 nan 0.000 0.503 255 G N 1.858 110.656 108.800 -0.002 0.000 2.273 255 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 255 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 255 G C -0.176 174.722 174.900 -0.003 0.000 1.047 255 G CA 0.043 45.142 45.100 -0.001 0.000 0.869 255 G HN 0.311 nan 8.290 nan 0.000 0.502 256 L N 0.296 121.515 121.223 -0.006 0.000 2.312 256 L HA 0.303 4.643 4.340 -0.000 0.000 0.281 256 L C 1.609 178.474 176.870 -0.008 0.000 1.070 256 L CA -0.802 54.033 54.840 -0.009 0.000 0.805 256 L CB 0.789 42.839 42.059 -0.015 0.000 1.174 256 L HN 0.233 nan 8.230 nan 0.000 0.434 257 D N 0.502 120.897 120.400 -0.008 0.000 2.133 257 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 257 D C 1.539 177.833 176.300 -0.011 0.000 0.997 257 D CA 1.786 55.783 54.000 -0.006 0.000 0.840 257 D CB -0.622 40.174 40.800 -0.006 0.000 0.947 257 D HN 0.681 nan 8.370 nan 0.000 0.452 258 T N 1.190 115.732 114.554 -0.019 0.000 2.858 258 T HA -0.285 4.065 4.350 -0.000 0.000 0.263 258 T C 1.551 176.229 174.700 -0.038 0.000 1.072 258 T CA 1.521 63.601 62.100 -0.032 0.000 1.141 258 T CB -0.389 68.452 68.868 -0.046 0.000 0.821 258 T HN 0.285 nan 8.240 nan 0.000 0.517 259 E N 1.514 121.700 120.200 -0.022 0.000 2.164 259 E HA -0.290 4.059 4.350 -0.000 0.000 0.206 259 E C 1.837 178.429 176.600 -0.014 0.000 1.032 259 E CA 2.167 58.562 56.400 -0.008 0.000 0.832 259 E CB -0.179 29.539 29.700 0.029 0.000 0.742 259 E HN 0.825 nan 8.360 nan 0.000 0.460 260 D N 0.282 120.677 120.400 -0.008 0.000 2.146 260 D HA -0.157 4.483 4.640 -0.000 0.000 0.209 260 D C 2.368 178.650 176.300 -0.030 0.000 0.973 260 D CA 0.618 54.612 54.000 -0.010 0.000 0.860 260 D CB -0.998 39.805 40.800 0.006 0.000 1.015 260 D HN 0.260 nan 8.370 nan 0.000 0.465 261 L N 1.430 122.635 121.223 -0.029 0.000 2.013 261 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 261 L C 2.278 179.115 176.870 -0.055 0.000 1.073 261 L CA 2.142 56.961 54.840 -0.034 0.000 0.753 261 L CB -1.422 40.620 42.059 -0.028 0.000 0.890 261 L HN 0.018 nan 8.230 nan 0.000 0.432 262 T N 1.094 115.602 114.554 -0.075 0.000 2.622 262 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 262 T C 1.237 175.857 174.700 -0.134 0.000 1.047 262 T CA 1.738 63.770 62.100 -0.114 0.000 1.159 262 T CB -0.535 68.244 68.868 -0.149 0.000 0.863 262 T HN 0.740 nan 8.240 nan 0.000 0.422 263 N N 1.102 119.716 118.700 -0.143 0.000 2.466 263 N HA 0.013 4.753 4.740 -0.000 0.000 0.211 263 N C 1.287 176.742 175.510 -0.090 0.000 1.256 263 N CA 0.177 53.135 53.050 -0.152 0.000 0.840 263 N CB -0.141 38.243 38.487 -0.171 0.000 1.079 263 N HN 0.297 nan 8.380 nan 0.000 0.466 264 Q N 0.260 120.018 119.800 -0.070 0.000 2.107 264 Q HA 0.173 4.513 4.340 -0.000 0.000 0.195 264 Q C 1.749 177.724 176.000 -0.041 0.000 0.964 264 Q CA 0.514 56.292 55.803 -0.042 0.000 0.833 264 Q CB -0.372 28.347 28.738 -0.031 0.000 0.910 264 Q HN 0.324 nan 8.270 nan 0.000 0.465 265 L N -0.037 121.154 121.223 -0.052 0.000 1.951 265 L HA -0.217 4.123 4.340 -0.000 0.000 0.222 265 L C 2.489 179.331 176.870 -0.047 0.000 1.078 265 L CA 1.629 56.441 54.840 -0.048 0.000 0.778 265 L CB -1.348 40.676 42.059 -0.058 0.000 0.893 265 L HN 0.060 nan 8.230 nan 0.000 0.436 266 V N -0.596 119.276 119.914 -0.070 0.000 2.392 266 V HA -0.352 3.767 4.120 -0.000 0.000 0.249 266 V C 2.655 178.746 176.094 -0.005 0.000 1.059 266 V CA 2.243 64.510 62.300 -0.055 0.000 1.051 266 V CB -0.309 31.453 31.823 -0.102 0.000 0.658 266 V HN 0.545 nan 8.190 nan 0.000 0.455 267 K N -0.033 120.364 120.400 -0.005 0.000 1.963 267 K HA -0.091 4.229 4.320 -0.000 0.000 0.216 267 K C 1.177 177.787 176.600 0.017 0.000 1.045 267 K CA 1.518 57.815 56.287 0.018 0.000 0.954 267 K CB -0.360 32.143 32.500 0.005 0.000 0.732 267 K HN 0.441 nan 8.250 nan 0.000 0.442 268 L N 1.631 122.856 121.223 0.004 0.000 2.869 268 L HA -0.010 4.329 4.340 -0.000 0.000 0.240 268 L C 0.338 177.207 176.870 -0.002 0.000 1.448 268 L CA -0.013 54.828 54.840 0.002 0.000 1.158 268 L CB -0.378 41.679 42.059 -0.004 0.000 1.497 268 L HN 0.538 nan 8.230 nan 0.000 0.447 269 D N -2.154 118.253 120.400 0.011 0.000 2.203 269 D HA -0.048 4.592 4.640 -0.000 0.000 0.086 269 D C -0.037 176.294 176.300 0.052 0.000 1.493 269 D CA 0.093 54.097 54.000 0.007 0.000 1.159 269 D CB 0.402 41.196 40.800 -0.010 0.000 2.735 269 D HN 0.148 nan 8.370 nan 0.000 0.214 270 H N 0.494 119.527 119.070 -0.062 0.000 2.676 270 H HA 0.721 5.277 4.556 -0.000 0.000 0.352 270 H C -0.988 174.338 175.328 -0.004 0.000 1.193 270 H CA -0.159 55.853 56.048 -0.059 0.000 1.243 270 H CB 1.794 31.477 29.762 -0.132 0.000 1.751 270 H HN -0.027 nan 8.280 nan 0.000 0.567 271 E N 1.554 121.765 120.200 0.018 0.000 3.374 271 E HA 0.136 4.485 4.350 -0.000 0.000 0.223 271 E C -0.946 175.470 176.600 -0.307 0.000 1.210 271 E CA -0.469 55.874 56.400 -0.094 0.000 0.987 271 E CB 0.005 29.714 29.700 0.014 0.000 1.322 271 E HN 0.506 nan 8.360 nan 0.000 0.404 272 H N -0.569 118.152 119.070 -0.582 0.000 2.676 272 H HA 0.609 5.165 4.556 -0.000 0.000 0.352 272 H C 1.172 176.373 175.328 -0.212 0.000 1.193 272 H CA -0.195 55.563 56.048 -0.483 0.000 1.243 272 H CB 0.965 30.320 29.762 -0.678 0.000 1.751 272 H HN 0.135 nan 8.280 nan 0.000 0.567 273 A N 2.028 124.559 122.820 -0.483 0.000 1.913 273 A HA -0.380 3.940 4.320 -0.000 0.000 0.236 273 A C 2.245 179.556 177.584 -0.455 0.000 1.760 273 A CA 2.810 54.513 52.037 -0.557 0.000 0.740 273 A CB -1.850 16.828 19.000 -0.536 0.000 0.847 273 A HN 0.759 nan 8.150 nan 0.000 0.508 274 F N 0.173 119.895 119.950 -0.380 0.000 2.095 274 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 274 F C 2.015 177.848 175.800 0.055 0.000 1.104 274 F CA 2.028 60.007 58.000 -0.034 0.000 1.232 274 F CB -0.070 39.000 39.000 0.117 0.000 0.987 274 F HN 0.220 nan 8.300 nan 0.000 0.475 275 I N 0.226 120.912 120.570 0.194 0.000 2.546 275 I HA -0.171 3.999 4.170 -0.000 0.000 0.255 275 I C 2.189 178.302 176.117 -0.005 0.000 1.163 275 I CA 1.008 62.379 61.300 0.119 0.000 1.457 275 I CB -1.147 36.953 38.000 0.166 0.000 1.092 275 I HN 0.151 nan 8.210 nan 0.000 0.434 276 K N 0.926 121.264 120.400 -0.103 0.000 2.002 276 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 276 K C 2.168 178.711 176.600 -0.095 0.000 1.048 276 K CA 1.729 57.938 56.287 -0.130 0.000 0.930 276 K CB -0.400 31.960 32.500 -0.232 0.000 0.714 276 K HN 0.406 nan 8.250 nan 0.000 0.438 277 H N -2.240 116.746 119.070 -0.140 0.000 2.353 277 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 277 H C 1.970 177.169 175.328 -0.215 0.000 1.090 277 H CA 1.382 57.323 56.048 -0.178 0.000 1.327 277 H CB -0.087 29.544 29.762 -0.218 0.000 1.383 277 H HN 0.400 nan 8.280 nan 0.000 0.508 278 H N 1.098 120.006 119.070 -0.270 0.000 2.352 278 H HA -0.138 4.417 4.556 -0.000 0.000 0.299 278 H C 2.130 177.389 175.328 -0.115 0.000 1.097 278 H CA 2.008 57.886 56.048 -0.282 0.000 1.311 278 H CB 0.213 29.758 29.762 -0.362 0.000 1.377 278 H HN 0.419 nan 8.280 nan 0.000 0.504 279 Q N -0.101 119.678 119.800 -0.035 0.000 2.123 279 Q HA -0.135 4.205 4.340 -0.000 0.000 0.199 279 Q C 2.222 178.178 176.000 -0.074 0.000 0.966 279 Q CA 1.169 56.946 55.803 -0.044 0.000 0.845 279 Q CB -0.065 28.688 28.738 0.025 0.000 0.907 279 Q HN 0.645 nan 8.270 nan 0.000 0.439 280 E N 1.511 121.681 120.200 -0.051 0.000 2.021 280 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 280 E C 2.051 178.613 176.600 -0.062 0.000 1.015 280 E CA 1.256 57.635 56.400 -0.035 0.000 0.824 280 E CB -0.151 29.552 29.700 0.005 0.000 0.762 280 E HN 0.375 nan 8.360 nan 0.000 0.454 281 I N 0.878 121.388 120.570 -0.100 0.000 2.163 281 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 281 I C 2.261 178.313 176.117 -0.108 0.000 1.085 281 I CA 1.947 63.181 61.300 -0.109 0.000 1.347 281 I CB -0.407 37.500 38.000 -0.154 0.000 1.044 281 I HN 0.281 nan 8.210 nan 0.000 0.408 282 D N 0.900 121.171 120.400 -0.215 0.000 2.133 282 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 282 D C 2.072 178.356 176.300 -0.027 0.000 0.997 282 D CA 1.803 55.695 54.000 -0.179 0.000 0.840 282 D CB 0.184 40.807 40.800 -0.295 0.000 0.947 282 D HN 0.549 nan 8.370 nan 0.000 0.452 283 A N 1.109 123.908 122.820 -0.034 0.000 1.855 283 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 283 A C 2.192 179.779 177.584 0.005 0.000 1.191 283 A CA 1.735 53.768 52.037 -0.007 0.000 0.613 283 A CB -0.610 18.378 19.000 -0.020 0.000 0.829 283 A HN 0.243 nan 8.150 nan 0.000 0.442 284 K N -1.699 118.700 120.400 -0.001 0.000 2.228 284 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 284 K C 1.628 178.235 176.600 0.011 0.000 1.045 284 K CA 1.785 58.067 56.287 -0.008 0.000 0.931 284 K CB -0.294 32.202 32.500 -0.006 0.000 0.727 284 K HN 0.457 nan 8.250 nan 0.000 0.458 285 F N 1.606 121.508 119.950 -0.080 0.000 2.219 285 F HA -0.082 4.445 4.527 -0.000 0.000 0.294 285 F C 1.721 177.481 175.800 -0.068 0.000 1.086 285 F CA 1.224 59.183 58.000 -0.069 0.000 1.330 285 F CB 0.072 39.034 39.000 -0.063 0.000 1.047 285 F HN 0.047 nan 8.300 nan 0.000 0.495 286 D N 0.136 120.571 120.400 0.059 0.000 2.219 286 D HA -0.194 4.446 4.640 -0.000 0.000 0.205 286 D C 1.934 178.162 176.300 -0.121 0.000 0.970 286 D CA 1.043 55.030 54.000 -0.021 0.000 0.851 286 D CB -0.344 40.473 40.800 0.029 0.000 0.943 286 D HN 0.494 nan 8.370 nan 0.000 0.488 287 E N 0.189 120.316 120.200 -0.121 0.000 2.338 287 E HA -0.074 4.276 4.350 -0.000 0.000 0.197 287 E C 1.940 178.391 176.600 -0.248 0.000 1.007 287 E CA 0.292 56.604 56.400 -0.146 0.000 0.849 287 E CB 0.122 29.756 29.700 -0.110 0.000 0.774 287 E HN 0.249 nan 8.360 nan 0.000 0.506 288 L N -0.607 120.412 121.223 -0.341 0.000 2.354 288 L HA 0.003 4.343 4.340 -0.000 0.000 0.212 288 L C 2.069 178.635 176.870 -0.506 0.000 1.091 288 L CA 0.006 54.541 54.840 -0.508 0.000 0.828 288 L CB 0.345 42.088 42.059 -0.527 0.000 0.973 288 L HN 0.059 nan 8.230 nan 0.000 0.461 289 V N -0.302 119.379 119.914 -0.388 0.000 2.407 289 V HA -0.156 3.964 4.120 -0.000 0.000 0.245 289 V C 2.614 178.614 176.094 -0.156 0.000 1.041 289 V CA 1.188 63.346 62.300 -0.238 0.000 1.040 289 V CB -0.516 31.209 31.823 -0.162 0.000 0.671 289 V HN 0.386 nan 8.190 nan 0.000 0.455 290 R N 0.938 121.344 120.500 -0.158 0.000 2.103 290 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 290 R C 2.248 178.471 176.300 -0.129 0.000 1.132 290 R CA 1.854 57.888 56.100 -0.110 0.000 0.925 290 R CB -1.049 29.188 30.300 -0.104 0.000 0.842 290 R HN 0.455 nan 8.270 nan 0.000 0.430 291 K N 0.105 120.361 120.400 -0.240 0.000 2.374 291 K HA -0.175 4.145 4.320 -0.000 0.000 0.202 291 K C 0.157 176.652 176.600 -0.175 0.000 1.044 291 K CA 1.454 57.550 56.287 -0.319 0.000 0.933 291 K CB 0.030 32.170 32.500 -0.600 0.000 0.745 291 K HN 0.389 nan 8.250 nan 0.000 0.474 292 Y N 1.313 121.567 120.300 -0.076 0.000 2.517 292 Y HA 0.134 4.684 4.550 -0.000 0.000 0.330 292 Y C -0.600 175.268 175.900 -0.053 0.000 0.917 292 Y CA -1.487 56.574 58.100 -0.065 0.000 1.131 292 Y CB 0.457 38.869 38.460 -0.081 0.000 1.175 292 Y HN 0.067 nan 8.280 nan 0.000 0.620 293 D N 0.000 120.455 120.400 0.091 0.000 6.856 293 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 293 D CA 0.000 54.026 54.000 0.044 0.000 0.868 293 D CB 0.000 40.822 40.800 0.037 0.000 0.688 293 D HN 0.000 nan 8.370 nan 0.000 0.683