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 1viv_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKTTEYVAEI LNELHNSAAY ISNEEADQLA DHILSSHQIF TAGAGRSGLM DATA SEQUENCE AKSFAMRLMH MGFNAHIVGE ILTPPLAEGD LVIIGSGSGE TKSLIHTAAK DATA SEQUENCE AKSLHGIVAA LTINPESSIG KQADLIIRMP GSPKDQSNGS YKTIQPMGSL DATA SEQUENCE FEQTLLLFYD AVILKLMEKK GLDSETMFTH HANL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.726 176.870 -0.240 0.000 1.165 1 L CA 0.000 54.643 54.840 -0.329 0.000 0.813 1 L CB 0.000 41.548 42.059 -0.851 0.000 0.961 2 K N -0.402 119.869 120.400 -0.214 0.000 2.185 2 K HA 0.484 4.804 4.320 -0.000 0.000 0.271 2 K C 0.755 177.321 176.600 -0.056 0.000 1.013 2 K CA 0.290 56.524 56.287 -0.089 0.000 0.943 2 K CB 0.515 32.978 32.500 -0.061 0.000 0.998 2 K HN 0.682 nan 8.250 nan 0.000 0.468 3 T N 1.236 115.841 114.554 0.085 0.000 2.665 3 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 3 T C 2.001 176.775 174.700 0.123 0.000 1.035 3 T CA 2.353 64.564 62.100 0.184 0.000 1.151 3 T CB -0.172 68.770 68.868 0.124 0.000 0.862 3 T HN 0.819 nan 8.240 nan 0.000 0.438 4 T N 2.054 116.637 114.554 0.049 0.000 2.803 4 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 4 T C 1.882 176.584 174.700 0.004 0.000 1.052 4 T CA 1.190 63.307 62.100 0.027 0.000 1.136 4 T CB -0.278 68.596 68.868 0.010 0.000 0.864 4 T HN 0.590 nan 8.240 nan 0.000 0.467 5 E N -0.142 120.025 120.200 -0.055 0.000 2.107 5 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 5 E C 1.831 178.372 176.600 -0.098 0.000 0.982 5 E CA 0.815 57.145 56.400 -0.117 0.000 0.809 5 E CB -0.215 29.356 29.700 -0.216 0.000 0.756 5 E HN 0.640 nan 8.360 nan 0.000 0.459 6 Y N 0.575 120.875 120.300 0.001 0.000 2.181 6 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 6 Y C 2.472 178.372 175.900 0.000 0.000 1.146 6 Y CA 0.475 58.575 58.100 -0.000 0.000 1.164 6 Y CB -0.081 38.380 38.460 0.001 0.000 0.982 6 Y HN -0.109 nan 8.280 nan 0.000 0.515 7 V N -0.071 119.937 119.914 0.156 0.000 2.255 7 V HA -0.398 3.722 4.120 -0.000 0.000 0.247 7 V C 2.484 178.616 176.094 0.064 0.000 1.051 7 V CA 1.970 64.323 62.300 0.087 0.000 1.018 7 V CB -1.280 30.578 31.823 0.058 0.000 0.641 7 V HN 0.498 nan 8.190 nan 0.000 0.445 8 A N -0.641 122.207 122.820 0.047 0.000 1.902 8 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 8 A C 2.174 179.782 177.584 0.040 0.000 1.181 8 A CA 1.892 53.949 52.037 0.033 0.000 0.623 8 A CB -0.549 18.458 19.000 0.013 0.000 0.818 8 A HN 0.509 nan 8.150 nan 0.000 0.443 9 E N 0.299 120.527 120.200 0.046 0.000 2.058 9 E HA -0.175 4.174 4.350 -0.000 0.000 0.194 9 E C 1.699 178.332 176.600 0.055 0.000 0.997 9 E CA 1.389 57.822 56.400 0.055 0.000 0.801 9 E CB -0.458 29.300 29.700 0.096 0.000 0.746 9 E HN 0.642 nan 8.360 nan 0.000 0.450 10 I N -0.035 120.574 120.570 0.066 0.000 2.163 10 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 10 I C 2.358 178.487 176.117 0.020 0.000 1.085 10 I CA 0.967 62.290 61.300 0.038 0.000 1.347 10 I CB -0.198 37.825 38.000 0.037 0.000 1.044 10 I HN 0.122 nan 8.210 nan 0.000 0.408 11 L N 0.193 121.433 121.223 0.028 0.000 2.191 11 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 11 L C 2.373 179.289 176.870 0.076 0.000 1.103 11 L CA 1.005 55.860 54.840 0.025 0.000 0.769 11 L CB -0.675 41.404 42.059 0.033 0.000 0.908 11 L HN 0.408 nan 8.230 nan 0.000 0.438 12 N N 0.342 119.089 118.700 0.079 0.000 2.058 12 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 12 N C 1.628 177.177 175.510 0.065 0.000 1.037 12 N CA 1.493 54.598 53.050 0.092 0.000 0.848 12 N CB 0.076 38.587 38.487 0.040 0.000 1.021 12 N HN 0.410 nan 8.380 nan 0.000 0.422 13 E N 0.590 120.795 120.200 0.008 0.000 2.114 13 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 13 E C 2.098 178.679 176.600 -0.031 0.000 1.008 13 E CA 0.897 57.268 56.400 -0.047 0.000 0.810 13 E CB -0.189 29.467 29.700 -0.074 0.000 0.739 13 E HN 0.377 nan 8.360 nan 0.000 0.456 14 L N 0.360 121.573 121.223 -0.016 0.000 2.376 14 L HA -0.126 4.214 4.340 -0.000 0.000 0.219 14 L C 2.389 179.228 176.870 -0.051 0.000 1.133 14 L CA 0.585 55.399 54.840 -0.044 0.000 0.816 14 L CB -0.247 41.766 42.059 -0.077 0.000 0.933 14 L HN 0.194 nan 8.230 nan 0.000 0.449 15 H N 0.191 119.251 119.070 -0.016 0.000 2.307 15 H HA -0.050 4.506 4.556 -0.000 0.000 0.303 15 H C 1.931 177.257 175.328 -0.003 0.000 1.073 15 H CA 1.445 57.488 56.048 -0.008 0.000 1.338 15 H CB 0.085 29.841 29.762 -0.010 0.000 1.389 15 H HN 0.382 nan 8.280 nan 0.000 0.503 16 N N 0.614 119.393 118.700 0.131 0.000 2.166 16 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 16 N C 1.997 177.554 175.510 0.077 0.000 1.019 16 N CA 1.379 54.474 53.050 0.075 0.000 0.856 16 N CB -0.242 38.259 38.487 0.024 0.000 0.993 16 N HN 0.287 nan 8.380 nan 0.000 0.426 17 S N 1.104 116.843 115.700 0.066 0.000 2.387 17 S HA 0.084 4.554 4.470 -0.000 0.000 0.226 17 S C 2.127 176.757 174.600 0.049 0.000 1.026 17 S CA 0.777 59.033 58.200 0.094 0.000 0.972 17 S CB -0.299 62.961 63.200 0.101 0.000 0.814 17 S HN 0.446 nan 8.310 nan 0.000 0.477 18 A N 2.876 125.710 122.820 0.024 0.000 1.881 18 A HA 0.301 4.621 4.320 -0.000 0.000 0.208 18 A C 2.516 180.124 177.584 0.038 0.000 1.264 18 A CA 1.595 53.639 52.037 0.012 0.000 0.629 18 A CB -1.760 17.224 19.000 -0.027 0.000 0.906 18 A HN 0.681 nan 8.150 nan 0.000 0.476 19 A N -1.760 121.092 122.820 0.054 0.000 1.942 19 A HA -0.329 3.991 4.320 -0.000 0.000 0.227 19 A C 2.520 180.135 177.584 0.051 0.000 1.445 19 A CA 3.980 56.054 52.037 0.061 0.000 0.704 19 A CB -1.889 17.157 19.000 0.077 0.000 0.841 19 A HN 1.775 nan 8.150 nan 0.000 0.495 20 Y N -1.137 119.192 120.300 0.049 0.000 2.405 20 Y HA 0.097 4.647 4.550 -0.000 0.000 0.282 20 Y C 1.305 177.218 175.900 0.021 0.000 1.182 20 Y CA 1.165 59.289 58.100 0.039 0.000 1.312 20 Y CB -1.206 37.284 38.460 0.050 0.000 0.971 20 Y HN 0.455 nan 8.280 nan 0.000 0.560 21 I N 1.403 121.982 120.570 0.015 0.000 2.588 21 I HA 0.175 4.344 4.170 -0.000 0.000 0.283 21 I C 0.909 177.042 176.117 0.027 0.000 1.119 21 I CA -0.053 61.242 61.300 -0.009 0.000 1.419 21 I CB 1.453 39.428 38.000 -0.042 0.000 1.394 21 I HN 0.348 nan 8.210 nan 0.000 0.562 22 S N 5.567 121.277 115.700 0.015 0.000 2.481 22 S HA 0.122 4.592 4.470 -0.000 0.000 0.276 22 S C 1.118 175.758 174.600 0.066 0.000 1.247 22 S CA -0.608 57.613 58.200 0.035 0.000 1.053 22 S CB 0.414 63.627 63.200 0.022 0.000 0.925 22 S HN 0.606 nan 8.310 nan 0.000 0.491 23 N N 4.161 122.901 118.700 0.068 0.000 2.149 23 N HA -0.114 4.625 4.740 -0.000 0.000 0.188 23 N C 1.453 177.008 175.510 0.076 0.000 1.019 23 N CA 1.426 54.523 53.050 0.078 0.000 0.857 23 N CB -0.167 38.354 38.487 0.056 0.000 0.997 23 N HN 0.791 nan 8.380 nan 0.000 0.426 24 E N 0.638 120.874 120.200 0.060 0.000 2.072 24 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 24 E C 1.652 178.295 176.600 0.072 0.000 0.985 24 E CA 0.960 57.393 56.400 0.055 0.000 0.801 24 E CB 0.100 29.825 29.700 0.042 0.000 0.750 24 E HN 0.508 nan 8.360 nan 0.000 0.452 25 E N 0.845 121.092 120.200 0.079 0.000 2.047 25 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 25 E C 2.079 178.770 176.600 0.151 0.000 0.987 25 E CA 0.949 57.409 56.400 0.100 0.000 0.799 25 E CB -0.190 29.552 29.700 0.070 0.000 0.752 25 E HN 0.192 nan 8.360 nan 0.000 0.449 26 A N 2.254 125.186 122.820 0.187 0.000 1.859 26 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 26 A C 1.889 179.578 177.584 0.175 0.000 1.198 26 A CA 2.068 54.287 52.037 0.303 0.000 0.629 26 A CB -0.749 18.484 19.000 0.388 0.000 0.830 26 A HN 0.130 nan 8.150 nan 0.000 0.446 27 D N -0.809 119.657 120.400 0.110 0.000 2.218 27 D HA -0.147 4.493 4.640 -0.000 0.000 0.204 27 D C 2.066 178.399 176.300 0.056 0.000 0.976 27 D CA 1.242 55.278 54.000 0.061 0.000 0.853 27 D CB -0.304 40.521 40.800 0.042 0.000 0.939 27 D HN 0.636 nan 8.370 nan 0.000 0.481 28 Q N -0.136 119.711 119.800 0.079 0.000 2.170 28 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 28 Q C 2.147 178.237 176.000 0.150 0.000 0.976 28 Q CA 0.403 56.248 55.803 0.069 0.000 0.858 28 Q CB -0.015 28.791 28.738 0.113 0.000 0.907 28 Q HN 0.163 nan 8.270 nan 0.000 0.433 29 L N 0.555 121.907 121.223 0.214 0.000 2.012 29 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 29 L C 2.117 179.084 176.870 0.162 0.000 1.073 29 L CA 2.195 57.189 54.840 0.257 0.000 0.748 29 L CB -0.922 41.289 42.059 0.252 0.000 0.891 29 L HN 0.124 nan 8.230 nan 0.000 0.431 30 A N -1.060 121.809 122.820 0.081 0.000 1.940 30 A HA -0.220 4.099 4.320 -0.000 0.000 0.219 30 A C 2.016 179.599 177.584 -0.002 0.000 1.176 30 A CA 1.885 53.934 52.037 0.021 0.000 0.631 30 A CB -0.742 18.263 19.000 0.007 0.000 0.814 30 A HN 0.553 nan 8.150 nan 0.000 0.446 31 D N -1.107 119.280 120.400 -0.022 0.000 2.144 31 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 31 D C 1.664 177.912 176.300 -0.086 0.000 0.978 31 D CA 1.378 55.332 54.000 -0.077 0.000 0.833 31 D CB -0.402 40.312 40.800 -0.142 0.000 0.961 31 D HN 0.718 nan 8.370 nan 0.000 0.470 32 H N 0.378 119.455 119.070 0.012 0.000 2.321 32 H HA -0.014 4.542 4.556 -0.000 0.000 0.300 32 H C 2.277 177.589 175.328 -0.027 0.000 1.087 32 H CA 0.835 56.889 56.048 0.009 0.000 1.319 32 H CB -0.028 29.750 29.762 0.026 0.000 1.379 32 H HN 0.066 nan 8.280 nan 0.000 0.501 33 I N 0.400 120.996 120.570 0.043 0.000 2.248 33 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 33 I C 1.836 177.870 176.117 -0.139 0.000 1.107 33 I CA 1.200 62.406 61.300 -0.155 0.000 1.373 33 I CB -0.217 37.580 38.000 -0.338 0.000 1.055 33 I HN 0.231 nan 8.210 nan 0.000 0.418 34 L N -0.628 120.572 121.223 -0.039 0.000 2.141 34 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 34 L C 2.444 179.360 176.870 0.077 0.000 1.094 34 L CA 1.009 55.887 54.840 0.063 0.000 0.763 34 L CB -0.441 41.655 42.059 0.062 0.000 0.908 34 L HN 0.178 nan 8.230 nan 0.000 0.437 35 S N -0.840 114.895 115.700 0.058 0.000 2.384 35 S HA 0.004 4.474 4.470 -0.000 0.000 0.217 35 S C 0.969 175.627 174.600 0.098 0.000 1.041 35 S CA 0.235 58.479 58.200 0.073 0.000 0.948 35 S CB -0.075 63.162 63.200 0.061 0.000 0.872 35 S HN 0.459 nan 8.310 nan 0.000 0.512 36 S N 2.448 118.210 115.700 0.103 0.000 2.558 36 S HA -0.027 4.443 4.470 -0.000 0.000 0.291 36 S C 0.754 175.426 174.600 0.120 0.000 1.306 36 S CA -0.222 58.049 58.200 0.118 0.000 1.056 36 S CB 0.036 63.299 63.200 0.105 0.000 0.836 36 S HN 0.497 nan 8.310 nan 0.000 0.504 37 H N 2.164 121.270 119.070 0.060 0.000 2.428 37 H HA 0.059 4.615 4.556 -0.000 0.000 0.296 37 H C 0.324 175.678 175.328 0.043 0.000 1.062 37 H CA 1.129 57.209 56.048 0.053 0.000 1.350 37 H CB 0.348 30.140 29.762 0.050 0.000 1.403 37 H HN 0.705 nan 8.280 nan 0.000 0.533 38 Q N 0.392 120.229 119.800 0.061 0.000 2.394 38 Q HA 0.465 4.805 4.340 -0.000 0.000 0.273 38 Q C -1.339 174.631 176.000 -0.050 0.000 1.089 38 Q CA -0.843 54.940 55.803 -0.033 0.000 0.812 38 Q CB 3.075 31.849 28.738 0.060 0.000 1.353 38 Q HN 0.126 nan 8.270 nan 0.000 0.438 39 I N 1.553 121.989 120.570 -0.223 0.000 2.498 39 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 39 I C -1.156 174.755 176.117 -0.343 0.000 1.032 39 I CA -0.222 60.959 61.300 -0.198 0.000 1.073 39 I CB 1.211 39.051 38.000 -0.266 0.000 1.251 39 I HN 0.414 nan 8.210 nan 0.000 0.426 40 F N 3.343 123.271 119.950 -0.037 0.000 2.482 40 F HA 0.650 5.177 4.527 -0.000 0.000 0.331 40 F C 0.611 176.383 175.800 -0.046 0.000 1.115 40 F CA -0.635 57.358 58.000 -0.011 0.000 0.955 40 F CB 2.191 41.204 39.000 0.021 0.000 1.136 40 F HN 0.442 nan 8.300 nan 0.000 0.452 41 T N 0.207 114.824 114.554 0.104 0.000 2.952 41 T HA 0.949 5.299 4.350 -0.000 0.000 0.286 41 T C -0.694 174.079 174.700 0.122 0.000 1.024 41 T CA -0.806 61.334 62.100 0.067 0.000 1.029 41 T CB 1.977 70.817 68.868 -0.047 0.000 1.094 41 T HN 0.943 nan 8.240 nan 0.000 0.515 42 A N -0.061 122.839 122.820 0.133 0.000 2.589 42 A HA 0.947 5.267 4.320 -0.000 0.000 0.296 42 A C -0.224 177.450 177.584 0.151 0.000 1.062 42 A CA -0.332 51.782 52.037 0.129 0.000 0.686 42 A CB 1.352 20.418 19.000 0.110 0.000 1.282 42 A HN 1.861 nan 8.150 nan 0.000 0.404 43 G N -0.888 107.991 108.800 0.132 0.000 2.466 43 G HA2 0.759 4.719 3.960 -0.000 0.000 0.291 43 G HA3 0.759 4.719 3.960 -0.000 0.000 0.291 43 G C -0.798 174.166 174.900 0.106 0.000 1.460 43 G CA 0.335 45.518 45.100 0.139 0.000 0.791 43 G HN 1.995 nan 8.290 nan 0.000 0.505 44 A N -0.492 122.385 122.820 0.096 0.000 2.320 44 A HA 0.995 5.315 4.320 -0.000 0.000 0.334 44 A C 1.277 178.906 177.584 0.075 0.000 1.147 44 A CA 0.866 52.946 52.037 0.072 0.000 0.820 44 A CB 0.834 19.865 19.000 0.052 0.000 1.218 44 A HN 2.792 nan 8.150 nan 0.000 0.482 45 G N 1.212 110.048 108.800 0.061 0.000 2.627 45 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.312 45 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.312 45 G C 1.042 175.985 174.900 0.072 0.000 1.299 45 G CA 1.029 46.163 45.100 0.058 0.000 0.989 45 G HN 0.971 nan 8.290 nan 0.000 0.547 46 R N -0.067 120.476 120.500 0.071 0.000 2.139 46 R HA -0.083 4.257 4.340 -0.000 0.000 0.243 46 R C 3.137 179.500 176.300 0.104 0.000 1.145 46 R CA 1.924 58.071 56.100 0.078 0.000 0.976 46 R CB -0.474 29.869 30.300 0.071 0.000 0.866 46 R HN 0.411 nan 8.270 nan 0.000 0.449 47 S N -0.311 115.468 115.700 0.131 0.000 2.383 47 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 47 S C 2.022 176.724 174.600 0.170 0.000 1.026 47 S CA 1.104 59.405 58.200 0.169 0.000 0.981 47 S CB -0.338 62.998 63.200 0.227 0.000 0.818 47 S HN 0.620 nan 8.310 nan 0.000 0.472 48 G N 2.515 111.396 108.800 0.136 0.000 2.491 48 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 48 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 48 G C 1.314 176.283 174.900 0.116 0.000 1.180 48 G CA 0.990 46.162 45.100 0.121 0.000 0.774 48 G HN 0.454 nan 8.290 nan 0.000 0.562 49 L N -0.172 121.111 121.223 0.100 0.000 2.043 49 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 49 L C 3.081 180.023 176.870 0.119 0.000 1.075 49 L CA 1.098 55.993 54.840 0.091 0.000 0.752 49 L CB -0.493 41.610 42.059 0.074 0.000 0.891 49 L HN 0.162 nan 8.230 nan 0.000 0.432 50 M N -0.332 119.362 119.600 0.157 0.000 2.175 50 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 50 M C 2.594 179.093 176.300 0.332 0.000 1.063 50 M CA 1.871 57.312 55.300 0.234 0.000 1.119 50 M CB -1.553 31.174 32.600 0.211 0.000 1.377 50 M HN 0.288 nan 8.290 nan 0.000 0.415 51 A N 0.334 123.332 122.820 0.297 0.000 1.933 51 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 51 A C 2.324 179.949 177.584 0.069 0.000 1.175 51 A CA 1.678 53.822 52.037 0.178 0.000 0.628 51 A CB -0.532 18.571 19.000 0.172 0.000 0.814 51 A HN 0.497 nan 8.150 nan 0.000 0.444 52 K N 0.165 120.613 120.400 0.080 0.000 2.057 52 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 52 K C 2.469 179.077 176.600 0.013 0.000 1.050 52 K CA 1.517 57.822 56.287 0.030 0.000 0.935 52 K CB -0.226 32.298 32.500 0.040 0.000 0.715 52 K HN 0.643 nan 8.250 nan 0.000 0.439 53 S N 0.900 116.639 115.700 0.066 0.000 2.382 53 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 53 S C 1.928 176.584 174.600 0.093 0.000 1.027 53 S CA 0.824 59.067 58.200 0.072 0.000 0.991 53 S CB -0.450 62.817 63.200 0.112 0.000 0.823 53 S HN 0.282 nan 8.310 nan 0.000 0.469 54 F N 3.178 123.052 119.950 -0.126 0.000 2.113 54 F HA 0.215 4.742 4.527 -0.000 0.000 0.297 54 F C 2.607 178.267 175.800 -0.234 0.000 1.103 54 F CA 0.542 58.396 58.000 -0.243 0.000 1.248 54 F CB -1.314 37.286 39.000 -0.666 0.000 0.999 54 F HN 0.311 nan 8.300 nan 0.000 0.475 55 A N 0.484 123.129 122.820 -0.291 0.000 1.933 55 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 55 A C 2.459 179.854 177.584 -0.316 0.000 1.175 55 A CA 1.739 53.544 52.037 -0.387 0.000 0.628 55 A CB -0.938 17.900 19.000 -0.269 0.000 0.814 55 A HN 0.525 nan 8.150 nan 0.000 0.444 56 M N -1.384 118.069 119.600 -0.246 0.000 2.080 56 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 56 M C 2.349 178.294 176.300 -0.592 0.000 1.068 56 M CA 2.228 57.308 55.300 -0.367 0.000 1.109 56 M CB -0.119 32.334 32.600 -0.244 0.000 1.342 56 M HN 0.379 nan 8.290 nan 0.000 0.405 57 R N 0.390 120.716 120.500 -0.290 0.000 2.092 57 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 57 R C 1.857 178.125 176.300 -0.053 0.000 1.119 57 R CA 1.438 57.469 56.100 -0.116 0.000 0.970 57 R CB -0.739 29.616 30.300 0.091 0.000 0.864 57 R HN 0.455 nan 8.270 nan 0.000 0.440 58 L N -0.409 120.729 121.223 -0.142 0.000 2.046 58 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 58 L C 2.569 179.468 176.870 0.048 0.000 1.077 58 L CA 1.398 56.225 54.840 -0.022 0.000 0.747 58 L CB -0.449 41.403 42.059 -0.344 0.000 0.896 58 L HN 0.338 nan 8.230 nan 0.000 0.432 59 M N -0.596 118.915 119.600 -0.149 0.000 2.086 59 M HA -0.236 4.244 4.480 -0.000 0.000 0.261 59 M C 2.419 178.720 176.300 0.002 0.000 1.067 59 M CA 1.855 57.066 55.300 -0.148 0.000 1.116 59 M CB -0.631 31.837 32.600 -0.220 0.000 1.348 59 M HN 0.306 nan 8.290 nan 0.000 0.407 60 H N -0.594 118.472 119.070 -0.006 0.000 2.426 60 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 60 H C 1.852 177.230 175.328 0.084 0.000 1.107 60 H CA 1.692 57.757 56.048 0.027 0.000 1.298 60 H CB -0.621 29.136 29.762 -0.009 0.000 1.377 60 H HN 0.445 nan 8.280 nan 0.000 0.519 61 M N -0.944 118.751 119.600 0.157 0.000 2.556 61 M HA 0.110 4.590 4.480 -0.000 0.000 0.245 61 M C 0.826 176.973 176.300 -0.254 0.000 1.128 61 M CA 0.711 56.023 55.300 0.020 0.000 1.069 61 M CB 0.735 33.387 32.600 0.088 0.000 1.469 61 M HN 0.465 nan 8.290 nan 0.000 0.494 62 G N 0.464 109.118 108.800 -0.243 0.000 2.132 62 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.234 62 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.234 62 G C -0.140 174.463 174.900 -0.495 0.000 0.989 62 G CA -0.475 44.357 45.100 -0.446 0.000 0.676 62 G HN 0.404 nan 8.290 nan 0.000 0.522 63 F N 0.731 120.566 119.950 -0.193 0.000 2.382 63 F HA 0.394 4.921 4.527 -0.000 0.000 0.331 63 F C 1.083 176.694 175.800 -0.315 0.000 1.121 63 F CA -0.877 56.983 58.000 -0.234 0.000 1.183 63 F CB 0.547 39.408 39.000 -0.232 0.000 1.207 63 F HN -0.059 nan 8.300 nan 0.000 0.555 64 N N 2.252 120.857 118.700 -0.158 0.000 2.971 64 N HA 0.255 4.995 4.740 -0.000 0.000 0.294 64 N C -0.467 174.718 175.510 -0.542 0.000 1.210 64 N CA -0.077 52.790 53.050 -0.305 0.000 1.157 64 N CB 0.252 38.597 38.487 -0.236 0.000 1.450 64 N HN 0.553 nan 8.380 nan 0.000 0.527 65 A N 2.230 124.660 122.820 -0.650 0.000 2.310 65 A HA 0.527 4.847 4.320 -0.000 0.000 0.299 65 A C -0.195 176.744 177.584 -1.074 0.000 1.147 65 A CA -0.403 51.207 52.037 -0.711 0.000 0.818 65 A CB 1.012 19.728 19.000 -0.475 0.000 1.096 65 A HN 0.521 nan 8.150 nan 0.000 0.495 66 H N 0.596 119.417 119.070 -0.415 0.000 2.946 66 H HA 0.495 5.051 4.556 -0.000 0.000 0.365 66 H C -1.308 173.937 175.328 -0.138 0.000 1.197 66 H CA -0.595 55.261 56.048 -0.319 0.000 1.131 66 H CB 1.647 31.098 29.762 -0.518 0.000 1.849 66 H HN 0.535 nan 8.280 nan 0.000 0.555 67 I N 1.735 122.379 120.570 0.123 0.000 2.382 67 I HA 0.126 4.296 4.170 -0.000 0.000 0.286 67 I C 0.292 176.530 176.117 0.202 0.000 1.002 67 I CA -0.906 60.469 61.300 0.125 0.000 1.135 67 I CB 1.776 39.814 38.000 0.063 0.000 1.288 67 I HN 0.115 nan 8.210 nan 0.000 0.448 68 V N 6.093 126.143 119.914 0.226 0.000 2.584 68 V HA 0.069 4.189 4.120 -0.000 0.000 0.303 68 V C 1.356 177.516 176.094 0.109 0.000 1.035 68 V CA 1.361 63.761 62.300 0.167 0.000 1.172 68 V CB 0.105 31.990 31.823 0.103 0.000 0.896 68 V HN 1.181 nan 8.190 nan 0.000 0.486 69 G N 3.065 111.918 108.800 0.088 0.000 2.137 69 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.237 69 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.237 69 G C -0.037 174.900 174.900 0.061 0.000 1.002 69 G CA 0.015 45.153 45.100 0.064 0.000 0.702 69 G HN 0.658 nan 8.290 nan 0.000 0.515 70 E N -0.879 119.364 120.200 0.072 0.000 2.254 70 E HA 0.552 4.902 4.350 -0.000 0.000 0.261 70 E C 1.694 178.324 176.600 0.049 0.000 1.051 70 E CA -0.867 55.568 56.400 0.058 0.000 0.902 70 E CB 0.893 30.631 29.700 0.063 0.000 1.168 70 E HN 0.086 nan 8.360 nan 0.000 0.423 71 I N 0.302 120.895 120.570 0.039 0.000 2.208 71 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 71 I C 1.628 177.762 176.117 0.029 0.000 1.097 71 I CA 1.443 62.762 61.300 0.030 0.000 1.363 71 I CB -0.065 37.950 38.000 0.025 0.000 1.051 71 I HN 0.244 nan 8.210 nan 0.000 0.413 72 L N 0.187 121.430 121.223 0.034 0.000 2.928 72 L HA 0.172 4.512 4.340 -0.000 0.000 0.246 72 L C 0.196 177.078 176.870 0.021 0.000 1.239 72 L CA -0.305 54.551 54.840 0.027 0.000 1.035 72 L CB -0.510 41.567 42.059 0.030 0.000 1.360 72 L HN 0.025 nan 8.230 nan 0.000 0.529 73 T N 3.031 117.610 114.554 0.040 0.000 2.829 73 T HA 0.138 4.488 4.350 -0.000 0.000 0.293 73 T C -1.883 172.823 174.700 0.009 0.000 0.970 73 T CA -0.630 61.500 62.100 0.051 0.000 1.168 73 T CB 0.365 69.314 68.868 0.135 0.000 0.911 73 T HN 0.111 nan 8.240 nan 0.000 0.535 74 P HA 0.324 nan 4.420 nan 0.000 0.276 74 P C -2.672 174.681 177.300 0.088 0.000 1.252 74 P CA -1.851 61.213 63.100 -0.060 0.000 0.802 74 P CB -0.265 31.299 31.700 -0.228 0.000 1.035 75 P HA 0.154 nan 4.420 nan 0.000 0.271 75 P C -0.022 177.344 177.300 0.110 0.000 1.216 75 P CA -0.202 62.921 63.100 0.038 0.000 0.771 75 P CB 0.541 32.250 31.700 0.015 0.000 0.864 76 L N 2.526 123.732 121.223 -0.029 0.000 2.456 76 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 76 L C 0.157 177.057 176.870 0.051 0.000 1.189 76 L CA 0.075 54.917 54.840 0.003 0.000 0.846 76 L CB 0.345 42.200 42.059 -0.339 0.000 1.111 76 L HN 0.502 nan 8.230 nan 0.000 0.475 77 A N 2.757 125.647 122.820 0.118 0.000 2.344 77 A HA 0.690 5.010 4.320 -0.000 0.000 0.307 77 A C -0.252 177.368 177.584 0.059 0.000 1.151 77 A CA -0.059 52.020 52.037 0.069 0.000 0.842 77 A CB 0.679 19.722 19.000 0.072 0.000 1.350 77 A HN 0.832 nan 8.150 nan 0.000 0.459 78 E N -0.709 119.511 120.200 0.034 0.000 2.493 78 E HA 0.411 4.761 4.350 -0.000 0.000 0.255 78 E C 1.230 177.861 176.600 0.052 0.000 0.999 78 E CA 0.651 57.069 56.400 0.030 0.000 0.934 78 E CB -0.620 29.090 29.700 0.017 0.000 0.940 78 E HN 2.580 nan 8.360 nan 0.000 0.473 79 G N 2.635 111.470 108.800 0.059 0.000 2.284 79 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 79 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 79 G C 0.285 175.248 174.900 0.105 0.000 1.009 79 G CA 0.021 45.168 45.100 0.079 0.000 0.625 79 G HN 0.741 nan 8.290 nan 0.000 0.501 80 D N 0.867 121.346 120.400 0.132 0.000 2.449 80 D HA 0.354 4.994 4.640 -0.000 0.000 0.236 80 D C 0.753 177.145 176.300 0.153 0.000 1.149 80 D CA 0.096 54.208 54.000 0.187 0.000 0.878 80 D CB 0.953 41.940 40.800 0.313 0.000 1.198 80 D HN 0.347 nan 8.370 nan 0.000 0.446 81 L N 1.453 122.771 121.223 0.159 0.000 2.357 81 L HA 0.404 4.744 4.340 -0.000 0.000 0.273 81 L C -0.829 176.148 176.870 0.178 0.000 1.080 81 L CA -0.685 54.217 54.840 0.103 0.000 0.803 81 L CB 1.307 43.398 42.059 0.053 0.000 1.174 81 L HN 0.053 nan 8.230 nan 0.000 0.443 82 V N 5.413 125.389 119.914 0.103 0.000 2.525 82 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 82 V C -0.203 175.945 176.094 0.090 0.000 1.034 82 V CA -0.447 61.926 62.300 0.122 0.000 0.863 82 V CB 1.929 33.776 31.823 0.040 0.000 0.999 82 V HN 0.519 nan 8.190 nan 0.000 0.423 83 I N 5.913 126.555 120.570 0.121 0.000 2.354 83 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 83 I C -0.701 175.520 176.117 0.173 0.000 0.989 83 I CA -0.385 61.008 61.300 0.155 0.000 1.188 83 I CB 1.622 39.745 38.000 0.204 0.000 1.342 83 I HN 0.423 nan 8.210 nan 0.000 0.457 84 I N 5.206 125.881 120.570 0.174 0.000 2.439 84 I HA 0.400 4.570 4.170 -0.000 0.000 0.285 84 I C 0.304 176.543 176.117 0.203 0.000 1.021 84 I CA -0.472 60.928 61.300 0.166 0.000 1.091 84 I CB 2.005 40.067 38.000 0.103 0.000 1.242 84 I HN 0.637 nan 8.210 nan 0.000 0.439 85 G N 3.193 112.143 108.800 0.250 0.000 2.377 85 G HA2 0.484 4.444 3.960 -0.000 0.000 0.316 85 G HA3 0.484 4.444 3.960 -0.000 0.000 0.316 85 G C -0.658 174.412 174.900 0.284 0.000 1.115 85 G CA -0.267 44.999 45.100 0.278 0.000 0.952 85 G HN 0.474 nan 8.290 nan 0.000 0.441 86 S N 1.614 117.483 115.700 0.283 0.000 2.680 86 S HA 0.508 4.978 4.470 -0.000 0.000 0.262 86 S C 1.292 175.790 174.600 -0.170 0.000 1.138 86 S CA 0.133 58.386 58.200 0.088 0.000 1.072 86 S CB 0.702 63.927 63.200 0.040 0.000 1.097 86 S HN 0.837 nan 8.310 nan 0.000 0.468 87 G N 3.338 111.722 108.800 -0.694 0.000 2.639 87 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 87 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 87 G C 1.877 176.498 174.900 -0.466 0.000 1.267 87 G CA 1.522 45.960 45.100 -1.104 0.000 0.801 87 G HN 1.261 nan 8.290 nan 0.000 0.592 88 S N 0.369 115.877 115.700 -0.321 0.000 2.368 88 S HA 0.069 4.539 4.470 -0.000 0.000 0.226 88 S C 2.197 176.716 174.600 -0.135 0.000 1.044 88 S CA 2.113 60.200 58.200 -0.187 0.000 1.062 88 S CB -0.963 62.158 63.200 -0.132 0.000 0.931 88 S HN 2.064 nan 8.310 nan 0.000 0.440 89 G N 0.085 108.820 108.800 -0.109 0.000 2.141 89 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.242 89 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.242 89 G C 0.540 175.416 174.900 -0.040 0.000 0.982 89 G CA 0.513 45.578 45.100 -0.059 0.000 0.662 89 G HN 0.539 nan 8.290 nan 0.000 0.527 90 E N -0.174 119.999 120.200 -0.045 0.000 2.485 90 E HA 0.115 4.465 4.350 -0.000 0.000 0.213 90 E C 1.040 177.629 176.600 -0.018 0.000 0.923 90 E CA 0.459 56.841 56.400 -0.031 0.000 1.054 90 E CB 0.023 29.700 29.700 -0.039 0.000 1.077 90 E HN 0.339 nan 8.360 nan 0.000 0.509 91 T N 2.555 117.099 114.554 -0.016 0.000 2.704 91 T HA -0.065 4.285 4.350 -0.000 0.000 0.271 91 T C 1.249 175.956 174.700 0.011 0.000 1.000 91 T CA 0.561 62.660 62.100 -0.002 0.000 1.216 91 T CB 0.437 69.308 68.868 0.005 0.000 0.961 91 T HN 0.019 nan 8.240 nan 0.000 0.515 92 K N 2.396 122.801 120.400 0.009 0.000 2.097 92 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 92 K C 2.582 179.204 176.600 0.036 0.000 1.049 92 K CA 1.301 57.597 56.287 0.015 0.000 0.933 92 K CB -0.149 32.352 32.500 0.000 0.000 0.717 92 K HN 0.527 nan 8.250 nan 0.000 0.442 93 S N 0.676 116.394 115.700 0.030 0.000 2.372 93 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 93 S C 1.767 176.418 174.600 0.085 0.000 1.044 93 S CA 1.459 59.688 58.200 0.049 0.000 1.050 93 S CB -0.197 63.024 63.200 0.035 0.000 0.901 93 S HN 0.270 nan 8.310 nan 0.000 0.447 94 L N 0.556 121.814 121.223 0.060 0.000 2.270 94 L HA 0.135 4.475 4.340 -0.000 0.000 0.210 94 L C 2.350 179.245 176.870 0.042 0.000 1.104 94 L CA 0.453 55.325 54.840 0.053 0.000 0.804 94 L CB -0.425 41.664 42.059 0.050 0.000 0.937 94 L HN 0.321 nan 8.230 nan 0.000 0.450 95 I N -0.126 120.470 120.570 0.044 0.000 2.118 95 I HA -0.404 3.765 4.170 -0.000 0.000 0.241 95 I C 2.691 178.834 176.117 0.044 0.000 1.070 95 I CA 1.847 63.169 61.300 0.036 0.000 1.327 95 I CB -0.414 37.609 38.000 0.037 0.000 1.034 95 I HN 0.338 nan 8.210 nan 0.000 0.405 96 H N 0.725 119.785 119.070 -0.016 0.000 2.319 96 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 96 H C 2.251 177.560 175.328 -0.031 0.000 1.092 96 H CA 2.468 58.503 56.048 -0.022 0.000 1.302 96 H CB -0.289 29.461 29.762 -0.020 0.000 1.373 96 H HN 0.169 nan 8.280 nan 0.000 0.497 97 T N 0.347 114.881 114.554 -0.033 0.000 2.665 97 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 97 T C 2.210 176.826 174.700 -0.140 0.000 1.035 97 T CA 1.664 63.700 62.100 -0.107 0.000 1.151 97 T CB -0.829 68.025 68.868 -0.024 0.000 0.862 97 T HN 0.579 nan 8.240 nan 0.000 0.438 98 A N 1.538 124.309 122.820 -0.082 0.000 1.865 98 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 98 A C 2.685 180.208 177.584 -0.102 0.000 1.191 98 A CA 2.126 54.120 52.037 -0.072 0.000 0.623 98 A CB -1.348 17.631 19.000 -0.035 0.000 0.826 98 A HN 0.522 nan 8.150 nan 0.000 0.444 99 A N -0.188 122.566 122.820 -0.111 0.000 1.873 99 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 99 A C 2.103 179.587 177.584 -0.168 0.000 1.193 99 A CA 2.705 54.672 52.037 -0.117 0.000 0.629 99 A CB -0.561 18.382 19.000 -0.095 0.000 0.826 99 A HN 0.476 nan 8.150 nan 0.000 0.447 100 K N 0.022 120.247 120.400 -0.292 0.000 2.063 100 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 100 K C 2.005 178.488 176.600 -0.194 0.000 1.048 100 K CA 1.778 57.890 56.287 -0.292 0.000 0.928 100 K CB -0.644 31.577 32.500 -0.466 0.000 0.713 100 K HN 0.366 nan 8.250 nan 0.000 0.442 101 A N 0.877 123.585 122.820 -0.186 0.000 1.908 101 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 101 A C 1.930 179.454 177.584 -0.100 0.000 1.181 101 A CA 1.782 53.729 52.037 -0.150 0.000 0.627 101 A CB -0.485 18.429 19.000 -0.143 0.000 0.818 101 A HN 0.173 nan 8.150 nan 0.000 0.445 102 K N 0.427 120.776 120.400 -0.085 0.000 2.097 102 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 102 K C 2.438 179.007 176.600 -0.052 0.000 1.050 102 K CA 1.494 57.746 56.287 -0.057 0.000 0.938 102 K CB -0.794 31.677 32.500 -0.048 0.000 0.718 102 K HN 0.655 nan 8.250 nan 0.000 0.442 103 S N 0.733 116.395 115.700 -0.065 0.000 2.399 103 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 103 S C 1.795 176.366 174.600 -0.048 0.000 1.022 103 S CA 0.805 58.973 58.200 -0.054 0.000 0.983 103 S CB -0.315 62.847 63.200 -0.064 0.000 0.803 103 S HN 0.270 nan 8.310 nan 0.000 0.480 104 L N 0.926 122.113 121.223 -0.060 0.000 2.627 104 L HA 0.248 4.588 4.340 -0.000 0.000 0.233 104 L C 1.442 178.294 176.870 -0.030 0.000 1.144 104 L CA 0.476 55.287 54.840 -0.047 0.000 0.892 104 L CB -1.813 40.208 42.059 -0.064 0.000 1.039 104 L HN 0.779 nan 8.230 nan 0.000 0.442 105 H N -1.285 117.768 119.070 -0.028 0.000 2.770 105 H HA -0.092 4.464 4.556 -0.000 0.000 0.309 105 H C 0.895 176.219 175.328 -0.006 0.000 1.206 105 H CA 0.154 56.194 56.048 -0.014 0.000 1.147 105 H CB -2.296 27.463 29.762 -0.004 0.000 1.422 105 H HN 0.510 nan 8.280 nan 0.000 0.420 106 G N -1.175 107.614 108.800 -0.019 0.000 2.547 106 G HA2 0.602 4.562 3.960 -0.000 0.000 0.291 106 G HA3 0.602 4.562 3.960 -0.000 0.000 0.291 106 G C 0.319 175.212 174.900 -0.012 0.000 1.211 106 G CA -0.252 44.845 45.100 -0.005 0.000 0.950 106 G HN 0.979 nan 8.290 nan 0.000 0.504 107 I N 0.073 120.638 120.570 -0.009 0.000 2.336 107 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 107 I C -0.361 175.721 176.117 -0.058 0.000 0.991 107 I CA -0.695 60.576 61.300 -0.048 0.000 1.227 107 I CB 1.966 39.915 38.000 -0.085 0.000 1.366 107 I HN -0.037 nan 8.210 nan 0.000 0.466 108 V N 5.635 125.511 119.914 -0.064 0.000 2.398 108 V HA 0.677 4.797 4.120 -0.000 0.000 0.286 108 V C 0.222 176.284 176.094 -0.053 0.000 1.026 108 V CA -0.474 61.799 62.300 -0.044 0.000 0.868 108 V CB 1.468 33.272 31.823 -0.033 0.000 0.982 108 V HN 0.838 nan 8.190 nan 0.000 0.443 109 A N 4.266 127.072 122.820 -0.022 0.000 2.319 109 A HA 0.898 5.218 4.320 -0.000 0.000 0.310 109 A C -0.105 177.510 177.584 0.052 0.000 1.152 109 A CA -0.389 51.650 52.037 0.003 0.000 0.783 109 A CB 1.208 20.216 19.000 0.015 0.000 1.184 109 A HN 1.210 nan 8.150 nan 0.000 0.474 110 A N 2.481 125.327 122.820 0.043 0.000 2.318 110 A HA 0.709 5.029 4.320 -0.000 0.000 0.324 110 A C -0.986 176.628 177.584 0.050 0.000 1.170 110 A CA -0.414 51.657 52.037 0.056 0.000 0.810 110 A CB 0.457 19.477 19.000 0.034 0.000 1.198 110 A HN 0.747 nan 8.150 nan 0.000 0.484 111 L N 2.206 123.473 121.223 0.074 0.000 2.276 111 L HA 0.692 5.032 4.340 -0.000 0.000 0.286 111 L C 0.414 177.360 176.870 0.126 0.000 1.024 111 L CA 0.308 55.163 54.840 0.024 0.000 0.826 111 L CB 1.522 43.556 42.059 -0.041 0.000 1.211 111 L HN 0.772 nan 8.230 nan 0.000 0.422 112 T N 2.011 116.620 114.554 0.091 0.000 2.942 112 T HA 0.443 4.793 4.350 -0.000 0.000 0.327 112 T C 1.196 175.915 174.700 0.031 0.000 1.360 112 T CA -0.492 61.662 62.100 0.089 0.000 1.055 112 T CB 0.745 69.618 68.868 0.008 0.000 1.261 112 T HN 0.375 nan 8.240 nan 0.000 0.485 113 I N 2.364 122.911 120.570 -0.039 0.000 2.264 113 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 113 I C 0.744 176.810 176.117 -0.085 0.000 1.111 113 I CA 1.220 62.467 61.300 -0.088 0.000 1.382 113 I CB -0.090 37.789 38.000 -0.201 0.000 1.060 113 I HN 0.487 nan 8.210 nan 0.000 0.418 114 N N 0.901 119.551 118.700 -0.084 0.000 2.800 114 N HA 0.162 4.902 4.740 -0.000 0.000 0.240 114 N C -1.815 173.667 175.510 -0.046 0.000 1.096 114 N CA -1.305 51.703 53.050 -0.070 0.000 0.877 114 N CB 0.979 39.417 38.487 -0.081 0.000 1.138 114 N HN -0.010 nan 8.380 nan 0.000 0.509 115 P HA -0.137 nan 4.420 nan 0.000 0.223 115 P C 0.783 178.070 177.300 -0.022 0.000 1.144 115 P CA 1.187 64.272 63.100 -0.024 0.000 0.783 115 P CB 0.359 32.047 31.700 -0.020 0.000 0.771 116 E N 0.416 120.600 120.200 -0.026 0.000 2.447 116 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 116 E C 1.255 177.841 176.600 -0.024 0.000 1.028 116 E CA 0.322 56.708 56.400 -0.023 0.000 0.876 116 E CB -0.892 28.794 29.700 -0.023 0.000 0.885 116 E HN 0.480 nan 8.360 nan 0.000 0.500 117 S N 0.137 115.819 115.700 -0.030 0.000 2.589 117 S HA 0.012 4.482 4.470 -0.000 0.000 0.256 117 S C 1.526 176.112 174.600 -0.022 0.000 1.383 117 S CA 0.267 58.448 58.200 -0.031 0.000 0.983 117 S CB 0.952 64.128 63.200 -0.040 0.000 0.908 117 S HN 0.358 nan 8.310 nan 0.000 0.572 118 S N 0.893 116.581 115.700 -0.020 0.000 2.383 118 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 118 S C 1.740 176.333 174.600 -0.010 0.000 1.030 118 S CA 1.560 59.752 58.200 -0.013 0.000 1.002 118 S CB -0.748 62.446 63.200 -0.010 0.000 0.829 118 S HN 0.645 nan 8.310 nan 0.000 0.467 119 I N 1.560 122.124 120.570 -0.010 0.000 2.277 119 I HA -0.041 4.129 4.170 -0.000 0.000 0.243 119 I C 2.834 178.948 176.117 -0.005 0.000 1.094 119 I CA 0.953 62.251 61.300 -0.004 0.000 1.393 119 I CB -1.036 36.967 38.000 0.004 0.000 1.078 119 I HN 0.378 nan 8.210 nan 0.000 0.417 120 G N 1.098 109.893 108.800 -0.008 0.000 2.505 120 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 120 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 120 G C 1.717 176.612 174.900 -0.009 0.000 1.145 120 G CA 0.902 45.997 45.100 -0.008 0.000 0.761 120 G HN 0.308 nan 8.290 nan 0.000 0.571 121 K N 0.157 120.550 120.400 -0.011 0.000 2.147 121 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 121 K C 2.731 179.325 176.600 -0.010 0.000 1.049 121 K CA 1.316 57.597 56.287 -0.010 0.000 0.936 121 K CB -0.066 32.428 32.500 -0.011 0.000 0.722 121 K HN 0.474 nan 8.250 nan 0.000 0.446 122 Q N -0.096 119.697 119.800 -0.012 0.000 2.331 122 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 122 Q C 0.476 176.466 176.000 -0.016 0.000 0.944 122 Q CA 0.224 56.017 55.803 -0.016 0.000 0.892 122 Q CB 0.163 28.889 28.738 -0.020 0.000 0.983 122 Q HN 0.133 nan 8.270 nan 0.000 0.482 123 A N 2.051 124.864 122.820 -0.012 0.000 2.450 123 A HA 0.027 4.347 4.320 -0.000 0.000 0.255 123 A C 0.410 177.986 177.584 -0.014 0.000 1.096 123 A CA -0.344 51.685 52.037 -0.012 0.000 0.778 123 A CB 0.340 19.338 19.000 -0.003 0.000 1.031 123 A HN 0.089 nan 8.150 nan 0.000 0.494 124 D N 0.458 120.842 120.400 -0.027 0.000 2.219 124 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 124 D C 0.125 176.419 176.300 -0.010 0.000 0.970 124 D CA 1.309 55.294 54.000 -0.024 0.000 0.851 124 D CB 0.095 40.863 40.800 -0.052 0.000 0.943 124 D HN 0.376 nan 8.370 nan 0.000 0.488 125 L N 0.625 121.837 121.223 -0.018 0.000 2.438 125 L HA 0.405 4.745 4.340 -0.000 0.000 0.270 125 L C -1.492 175.390 176.870 0.019 0.000 0.972 125 L CA -0.581 54.268 54.840 0.016 0.000 0.831 125 L CB 2.096 44.168 42.059 0.021 0.000 1.273 125 L HN -0.236 nan 8.230 nan 0.000 0.405 126 I N 5.972 126.555 120.570 0.023 0.000 2.404 126 I HA 0.424 4.594 4.170 -0.000 0.000 0.293 126 I C -0.504 175.614 176.117 0.003 0.000 0.992 126 I CA -0.520 60.786 61.300 0.010 0.000 1.149 126 I CB 1.835 39.835 38.000 0.001 0.000 1.315 126 I HN 0.511 nan 8.210 nan 0.000 0.446 127 I N 6.395 126.950 120.570 -0.026 0.000 2.347 127 I HA 0.289 4.459 4.170 -0.000 0.000 0.283 127 I C 0.387 176.426 176.117 -0.130 0.000 1.058 127 I CA -0.525 60.717 61.300 -0.097 0.000 1.202 127 I CB 0.781 38.670 38.000 -0.184 0.000 1.386 127 I HN 0.566 nan 8.210 nan 0.000 0.475 128 R N 7.432 127.879 120.500 -0.088 0.000 2.401 128 R HA 0.332 4.672 4.340 -0.000 0.000 0.299 128 R C -0.632 175.615 176.300 -0.087 0.000 1.064 128 R CA -0.095 55.965 56.100 -0.066 0.000 1.000 128 R CB 0.616 30.891 30.300 -0.041 0.000 0.973 128 R HN 0.475 nan 8.270 nan 0.000 0.438 129 M N 6.154 125.726 119.600 -0.046 0.000 2.472 129 M HA 0.418 4.898 4.480 -0.000 0.000 0.331 129 M C -2.142 174.158 176.300 -0.000 0.000 1.170 129 M CA -2.503 52.787 55.300 -0.017 0.000 1.009 129 M CB 1.587 34.270 32.600 0.138 0.000 1.672 129 M HN 0.534 nan 8.290 nan 0.000 0.453 130 P HA 0.397 nan 4.420 nan 0.000 0.276 130 P C 0.476 177.619 177.300 -0.263 0.000 1.252 130 P CA 0.194 63.279 63.100 -0.024 0.000 0.802 130 P CB 1.081 32.872 31.700 0.151 0.000 1.035 131 G N -0.884 107.493 108.800 -0.704 0.000 2.273 131 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.162 131 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.162 131 G C 0.284 174.797 174.900 -0.646 0.000 1.006 131 G CA -0.309 43.984 45.100 -1.345 0.000 0.704 131 G HN 0.590 nan 8.290 nan 0.000 0.487 132 S N 1.491 116.976 115.700 -0.357 0.000 2.563 132 S HA 0.330 4.799 4.470 -0.000 0.000 0.284 132 S C -0.409 174.103 174.600 -0.147 0.000 1.331 132 S CA 0.047 58.130 58.200 -0.195 0.000 1.047 132 S CB 1.376 64.506 63.200 -0.116 0.000 0.859 132 S HN 0.141 nan 8.310 nan 0.000 0.514 133 P HA -0.123 nan 4.420 nan 0.000 0.216 133 P C 1.589 178.877 177.300 -0.021 0.000 1.150 133 P CA 1.761 64.835 63.100 -0.044 0.000 0.843 133 P CB 0.052 31.729 31.700 -0.038 0.000 0.787 134 K N 0.015 120.398 120.400 -0.028 0.000 2.097 134 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 134 K C 1.731 178.333 176.600 0.005 0.000 1.049 134 K CA 2.031 58.311 56.287 -0.011 0.000 0.933 134 K CB -1.812 30.678 32.500 -0.016 0.000 0.717 134 K HN 0.168 nan 8.250 nan 0.000 0.442 135 D N 0.438 120.835 120.400 -0.005 0.000 2.144 135 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 135 D C 2.148 178.515 176.300 0.111 0.000 0.978 135 D CA 1.223 55.247 54.000 0.040 0.000 0.833 135 D CB -0.025 40.778 40.800 0.005 0.000 0.961 135 D HN 0.686 nan 8.370 nan 0.000 0.470 136 Q N 0.205 120.069 119.800 0.106 0.000 2.123 136 Q HA -0.049 4.291 4.340 -0.000 0.000 0.199 136 Q C 2.186 178.243 176.000 0.094 0.000 0.966 136 Q CA 1.353 57.258 55.803 0.170 0.000 0.845 136 Q CB -0.027 28.808 28.738 0.162 0.000 0.907 136 Q HN 0.271 nan 8.270 nan 0.000 0.439 137 S N 0.002 115.736 115.700 0.056 0.000 2.489 137 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 137 S C 1.412 176.033 174.600 0.034 0.000 0.995 137 S CA 0.667 58.890 58.200 0.037 0.000 0.934 137 S CB -0.182 63.032 63.200 0.022 0.000 0.771 137 S HN 0.308 nan 8.310 nan 0.000 0.522 138 N N 1.176 119.901 118.700 0.041 0.000 2.270 138 N HA 0.116 4.855 4.740 -0.000 0.000 0.181 138 N C 1.218 176.751 175.510 0.038 0.000 1.016 138 N CA 0.657 53.729 53.050 0.036 0.000 0.870 138 N CB -0.112 38.399 38.487 0.041 0.000 0.979 138 N HN 0.656 nan 8.380 nan 0.000 0.431 139 G N -0.005 108.825 108.800 0.050 0.000 2.157 139 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 139 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 139 G C 0.857 175.786 174.900 0.049 0.000 0.982 139 G CA 0.613 45.737 45.100 0.041 0.000 0.650 139 G HN 0.459 nan 8.290 nan 0.000 0.527 140 S N -1.575 114.171 115.700 0.076 0.000 2.528 140 S HA 0.469 4.938 4.470 -0.000 0.000 0.219 140 S C 0.343 175.033 174.600 0.149 0.000 0.985 140 S CA 0.804 59.057 58.200 0.089 0.000 0.914 140 S CB 0.355 63.603 63.200 0.080 0.000 0.776 140 S HN 1.271 nan 8.310 nan 0.000 0.526 141 Y N 2.019 122.328 120.300 0.015 0.000 2.441 141 Y HA 0.582 5.132 4.550 -0.000 0.000 0.334 141 Y C -1.162 174.748 175.900 0.018 0.000 1.061 141 Y CA -1.004 57.107 58.100 0.018 0.000 1.032 141 Y CB 1.274 39.744 38.460 0.017 0.000 1.266 141 Y HN 0.182 nan 8.280 nan 0.000 0.441 142 K N 3.483 123.529 120.400 -0.590 0.000 2.551 142 K HA 0.740 5.060 4.320 -0.000 0.000 0.269 142 K C -2.069 174.214 176.600 -0.529 0.000 0.949 142 K CA -0.767 55.278 56.287 -0.403 0.000 0.849 142 K CB 2.458 34.875 32.500 -0.138 0.000 1.411 142 K HN 0.637 nan 8.250 nan 0.000 0.432 143 T N 2.012 116.408 114.554 -0.264 0.000 2.956 143 T HA 0.445 4.795 4.350 -0.000 0.000 0.312 143 T C -0.177 174.499 174.700 -0.040 0.000 1.151 143 T CA -0.742 61.264 62.100 -0.157 0.000 1.024 143 T CB 1.070 69.868 68.868 -0.116 0.000 1.140 143 T HN 0.641 nan 8.240 nan 0.000 0.473 144 I N 2.197 122.754 120.570 -0.021 0.000 3.968 144 I HA 0.214 4.384 4.170 -0.000 0.000 0.328 144 I C 1.036 177.154 176.117 0.001 0.000 1.290 144 I CA -0.033 61.271 61.300 0.007 0.000 1.163 144 I CB 0.295 38.316 38.000 0.036 0.000 1.024 144 I HN 0.462 nan 8.210 nan 0.000 0.413 145 Q N 2.539 122.340 119.800 0.001 0.000 2.214 145 Q HA 0.357 4.697 4.340 -0.000 0.000 0.251 145 Q C -2.127 173.879 176.000 0.011 0.000 0.936 145 Q CA -2.056 53.745 55.803 -0.003 0.000 0.894 145 Q CB 0.638 29.378 28.738 0.004 0.000 1.252 145 Q HN -0.031 nan 8.270 nan 0.000 0.448 146 P HA -0.105 nan 4.420 nan 0.000 0.267 146 P C -0.446 176.870 177.300 0.027 0.000 1.201 146 P CA 0.264 63.369 63.100 0.008 0.000 0.775 146 P CB 0.344 32.041 31.700 -0.004 0.000 0.854 147 M N -0.142 119.474 119.600 0.026 0.000 2.251 147 M HA 0.320 4.800 4.480 -0.000 0.000 0.343 147 M C 1.104 177.428 176.300 0.040 0.000 1.245 147 M CA 0.904 56.224 55.300 0.032 0.000 1.061 147 M CB -0.536 32.071 32.600 0.011 0.000 1.723 147 M HN 0.690 nan 8.290 nan 0.000 0.449 148 G N 1.343 110.182 108.800 0.065 0.000 2.345 148 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 148 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 148 G C 0.964 175.953 174.900 0.148 0.000 1.058 148 G CA 0.401 45.562 45.100 0.103 0.000 0.632 148 G HN 0.718 nan 8.290 nan 0.000 0.508 149 S N 0.409 116.168 115.700 0.098 0.000 2.368 149 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 149 S C 2.173 176.822 174.600 0.082 0.000 1.044 149 S CA 1.919 60.163 58.200 0.074 0.000 1.062 149 S CB -0.299 62.926 63.200 0.040 0.000 0.931 149 S HN 0.754 nan 8.310 nan 0.000 0.440 150 L N 0.731 122.020 121.223 0.111 0.000 2.072 150 L HA 0.136 4.476 4.340 -0.000 0.000 0.205 150 L C 1.921 178.865 176.870 0.123 0.000 1.079 150 L CA 1.497 56.400 54.840 0.103 0.000 0.752 150 L CB -0.967 41.164 42.059 0.121 0.000 0.906 150 L HN 0.304 nan 8.230 nan 0.000 0.436 151 F N 0.651 120.630 119.950 0.049 0.000 2.134 151 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 151 F C 2.261 178.041 175.800 -0.033 0.000 1.097 151 F CA 1.933 59.936 58.000 0.005 0.000 1.264 151 F CB -0.094 38.901 39.000 -0.008 0.000 1.001 151 F HN 0.211 nan 8.300 nan 0.000 0.479 152 E N -0.167 120.072 120.200 0.065 0.000 2.077 152 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 152 E C 2.154 178.681 176.600 -0.122 0.000 0.989 152 E CA 1.608 57.990 56.400 -0.030 0.000 0.800 152 E CB -0.224 29.523 29.700 0.079 0.000 0.746 152 E HN 0.562 nan 8.360 nan 0.000 0.452 153 Q N -0.290 119.465 119.800 -0.075 0.000 2.119 153 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 153 Q C 2.099 178.015 176.000 -0.140 0.000 0.972 153 Q CA 1.695 57.451 55.803 -0.079 0.000 0.847 153 Q CB 0.047 28.762 28.738 -0.038 0.000 0.903 153 Q HN 0.204 nan 8.270 nan 0.000 0.433 154 T N 1.057 115.493 114.554 -0.197 0.000 2.821 154 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 154 T C 1.776 176.268 174.700 -0.347 0.000 1.046 154 T CA 0.701 62.660 62.100 -0.236 0.000 1.139 154 T CB -0.126 68.590 68.868 -0.254 0.000 0.871 154 T HN 0.167 nan 8.240 nan 0.000 0.454 155 L N 0.314 121.215 121.223 -0.537 0.000 1.989 155 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 155 L C 2.462 178.961 176.870 -0.617 0.000 1.071 155 L CA 0.948 55.342 54.840 -0.743 0.000 0.749 155 L CB -0.610 41.010 42.059 -0.730 0.000 0.890 155 L HN 0.227 nan 8.230 nan 0.000 0.431 156 L N 0.080 121.133 121.223 -0.283 0.000 1.971 156 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 156 L C 2.388 179.205 176.870 -0.089 0.000 1.072 156 L CA 1.925 56.709 54.840 -0.093 0.000 0.758 156 L CB -0.678 41.361 42.059 -0.032 0.000 0.889 156 L HN 0.115 nan 8.230 nan 0.000 0.433 157 L N -1.861 119.301 121.223 -0.100 0.000 2.042 157 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 157 L C 2.531 179.341 176.870 -0.101 0.000 1.076 157 L CA 1.620 56.411 54.840 -0.082 0.000 0.749 157 L CB -0.891 41.124 42.059 -0.073 0.000 0.893 157 L HN 0.311 nan 8.230 nan 0.000 0.432 158 F N 0.138 119.930 119.950 -0.264 0.000 2.102 158 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 158 F C 2.483 178.129 175.800 -0.258 0.000 1.105 158 F CA 1.325 59.162 58.000 -0.271 0.000 1.239 158 F CB -0.505 38.283 39.000 -0.353 0.000 0.991 158 F HN -0.084 nan 8.300 nan 0.000 0.474 159 Y N 0.443 120.507 120.300 -0.393 0.000 2.053 159 Y HA -0.332 4.218 4.550 -0.000 0.000 0.277 159 Y C 2.521 178.058 175.900 -0.605 0.000 1.159 159 Y CA 0.828 58.426 58.100 -0.837 0.000 1.125 159 Y CB -0.547 37.468 38.460 -0.742 0.000 0.969 159 Y HN 0.032 nan 8.280 nan 0.000 0.492 160 D N -0.030 120.291 120.400 -0.132 0.000 2.182 160 D HA -0.179 4.461 4.640 -0.000 0.000 0.201 160 D C 2.120 178.351 176.300 -0.114 0.000 0.986 160 D CA 1.259 55.220 54.000 -0.066 0.000 0.847 160 D CB -0.388 40.399 40.800 -0.021 0.000 0.942 160 D HN 0.385 nan 8.370 nan 0.000 0.467 161 A N 0.550 123.244 122.820 -0.210 0.000 1.930 161 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 161 A C 2.515 179.948 177.584 -0.253 0.000 1.175 161 A CA 0.962 52.867 52.037 -0.220 0.000 0.627 161 A CB -0.629 18.217 19.000 -0.257 0.000 0.815 161 A HN 0.148 nan 8.150 nan 0.000 0.443 162 V N 0.759 120.429 119.914 -0.407 0.000 2.469 162 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 162 V C 2.398 178.459 176.094 -0.055 0.000 1.064 162 V CA 1.604 63.735 62.300 -0.281 0.000 1.066 162 V CB -0.755 30.847 31.823 -0.368 0.000 0.667 162 V HN 0.505 nan 8.190 nan 0.000 0.461 163 I N -0.341 120.228 120.570 -0.002 0.000 2.142 163 I HA -0.222 3.947 4.170 -0.000 0.000 0.240 163 I C 2.422 178.576 176.117 0.062 0.000 1.078 163 I CA 1.744 63.105 61.300 0.100 0.000 1.343 163 I CB -1.093 36.982 38.000 0.124 0.000 1.046 163 I HN 0.283 nan 8.210 nan 0.000 0.405 164 L N 0.465 121.695 121.223 0.012 0.000 2.013 164 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 164 L C 2.592 179.468 176.870 0.011 0.000 1.073 164 L CA 1.692 56.537 54.840 0.008 0.000 0.753 164 L CB -0.700 41.349 42.059 -0.017 0.000 0.890 164 L HN 0.193 nan 8.230 nan 0.000 0.432 165 K N 0.463 120.855 120.400 -0.013 0.000 2.147 165 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 165 K C 1.915 178.533 176.600 0.029 0.000 1.049 165 K CA 1.253 57.538 56.287 -0.004 0.000 0.936 165 K CB -0.178 32.302 32.500 -0.032 0.000 0.722 165 K HN 0.203 nan 8.250 nan 0.000 0.446 166 L N -0.315 120.940 121.223 0.054 0.000 2.156 166 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 166 L C 2.330 179.279 176.870 0.132 0.000 1.095 166 L CA 0.874 55.781 54.840 0.111 0.000 0.770 166 L CB -0.261 41.892 42.059 0.157 0.000 0.914 166 L HN 0.225 nan 8.230 nan 0.000 0.439 167 M N -0.573 119.090 119.600 0.104 0.000 2.059 167 M HA -0.236 4.244 4.480 -0.000 0.000 0.259 167 M C 2.284 178.620 176.300 0.061 0.000 1.072 167 M CA 1.774 57.126 55.300 0.085 0.000 1.117 167 M CB -0.482 32.159 32.600 0.068 0.000 1.320 167 M HN 0.185 nan 8.290 nan 0.000 0.408 168 E N 1.063 121.291 120.200 0.046 0.000 2.086 168 E HA -0.290 4.060 4.350 -0.000 0.000 0.205 168 E C 1.709 178.331 176.600 0.037 0.000 1.027 168 E CA 1.808 58.228 56.400 0.034 0.000 0.830 168 E CB -0.071 29.643 29.700 0.024 0.000 0.751 168 E HN 0.446 nan 8.360 nan 0.000 0.456 169 K N -0.303 120.125 120.400 0.046 0.000 2.442 169 K HA -0.068 4.252 4.320 -0.000 0.000 0.198 169 K C 1.716 178.348 176.600 0.053 0.000 1.042 169 K CA 0.770 57.085 56.287 0.046 0.000 0.958 169 K CB 0.119 32.650 32.500 0.051 0.000 0.766 169 K HN 0.057 nan 8.250 nan 0.000 0.474 170 K N -0.620 119.817 120.400 0.061 0.000 2.374 170 K HA 0.077 4.397 4.320 -0.000 0.000 0.202 170 K C 0.238 176.858 176.600 0.034 0.000 1.040 170 K CA 0.295 56.614 56.287 0.053 0.000 1.085 170 K CB 1.340 33.882 32.500 0.071 0.000 0.873 170 K HN 0.209 nan 8.250 nan 0.000 0.539 171 G N 2.623 111.443 108.800 0.033 0.000 2.298 171 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.287 171 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.287 171 G C -0.186 174.728 174.900 0.024 0.000 1.075 171 G CA 0.513 45.627 45.100 0.024 0.000 0.960 171 G HN 0.259 nan 8.290 nan 0.000 0.502 172 L N -2.636 118.606 121.223 0.032 0.000 2.230 172 L HA 1.058 5.398 4.340 -0.000 0.000 0.255 172 L C -0.166 176.723 176.870 0.032 0.000 1.039 172 L CA -1.031 53.828 54.840 0.032 0.000 0.846 172 L CB 1.953 44.037 42.059 0.041 0.000 1.419 172 L HN 0.270 nan 8.230 nan 0.000 0.435 173 D N -1.553 118.865 120.400 0.030 0.000 2.599 173 D HA 0.116 4.756 4.640 -0.000 0.000 0.252 173 D C 0.012 176.327 176.300 0.024 0.000 1.232 173 D CA 0.031 54.046 54.000 0.025 0.000 0.819 173 D CB 1.768 42.579 40.800 0.018 0.000 1.401 173 D HN 0.638 nan 8.370 nan 0.000 0.429 174 S N -0.458 115.254 115.700 0.019 0.000 2.584 174 S HA -0.132 4.338 4.470 -0.000 0.000 0.240 174 S C 1.122 175.728 174.600 0.008 0.000 0.975 174 S CA 1.220 59.428 58.200 0.014 0.000 0.949 174 S CB -0.121 63.086 63.200 0.012 0.000 0.761 174 S HN 0.524 nan 8.310 nan 0.000 0.536 175 E N 1.005 121.212 120.200 0.011 0.000 2.207 175 E HA 0.055 4.405 4.350 -0.000 0.000 0.197 175 E C 2.070 178.679 176.600 0.015 0.000 0.914 175 E CA 0.883 57.288 56.400 0.009 0.000 0.914 175 E CB -0.447 29.258 29.700 0.007 0.000 0.893 175 E HN 0.385 nan 8.360 nan 0.000 0.479 176 T N -0.078 114.489 114.554 0.021 0.000 2.803 176 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 176 T C 0.950 175.682 174.700 0.053 0.000 1.052 176 T CA 0.790 62.908 62.100 0.031 0.000 1.136 176 T CB -0.369 68.514 68.868 0.026 0.000 0.864 176 T HN 0.100 nan 8.240 nan 0.000 0.467 177 M N 2.559 122.185 119.600 0.043 0.000 2.997 177 M HA 0.069 4.549 4.480 -0.000 0.000 0.401 177 M C -0.750 175.579 176.300 0.048 0.000 1.798 177 M CA -0.117 55.211 55.300 0.046 0.000 1.286 177 M CB -1.186 31.426 32.600 0.021 0.000 2.036 177 M HN 0.310 nan 8.290 nan 0.000 0.480 178 F N 5.684 125.595 119.950 -0.066 0.000 2.444 178 F HA 0.476 5.003 4.527 -0.000 0.000 0.360 178 F C 0.162 175.883 175.800 -0.131 0.000 1.106 178 F CA -0.238 57.691 58.000 -0.119 0.000 1.170 178 F CB 0.439 39.352 39.000 -0.143 0.000 1.113 178 F HN 0.623 nan 8.300 nan 0.000 0.521 179 T N 2.921 117.036 114.554 -0.731 0.000 2.824 179 T HA 0.320 4.670 4.350 -0.000 0.000 0.280 179 T C -0.428 173.766 174.700 -0.843 0.000 0.995 179 T CA -0.763 61.004 62.100 -0.554 0.000 1.009 179 T CB 0.899 69.494 68.868 -0.456 0.000 0.955 179 T HN 0.600 nan 8.240 nan 0.000 0.452 180 H N 2.048 120.911 119.070 -0.345 0.000 2.982 180 H HA 0.316 4.872 4.556 -0.000 0.000 0.261 180 H C 0.972 176.254 175.328 -0.076 0.000 1.603 180 H CA 0.009 55.943 56.048 -0.190 0.000 1.398 180 H CB -0.643 29.123 29.762 0.008 0.000 1.693 180 H HN 0.940 nan 8.280 nan 0.000 0.535 181 H N 0.621 119.570 119.070 -0.202 0.000 2.499 181 H HA 0.687 5.243 4.556 -0.000 0.000 0.340 181 H C 0.310 175.608 175.328 -0.051 0.000 1.148 181 H CA -0.594 55.369 56.048 -0.142 0.000 1.215 181 H CB 1.023 30.541 29.762 -0.407 0.000 1.529 181 H HN 0.756 nan 8.280 nan 0.000 0.510 182 A N 1.237 124.068 122.820 0.019 0.000 2.577 182 A HA 0.088 4.408 4.320 -0.000 0.000 0.233 182 A C 0.732 178.307 177.584 -0.015 0.000 1.076 182 A CA 0.661 52.706 52.037 0.013 0.000 0.767 182 A CB -0.055 18.961 19.000 0.028 0.000 1.017 182 A HN 0.915 nan 8.150 nan 0.000 0.511 183 N N -0.673 118.024 118.700 -0.005 0.000 2.606 183 N HA 0.133 4.872 4.740 -0.000 0.000 0.208 183 N C 0.489 175.996 175.510 -0.006 0.000 1.046 183 N CA 0.137 53.181 53.050 -0.012 0.000 0.891 183 N CB -0.431 38.054 38.487 -0.003 0.000 1.344 183 N HN 0.495 nan 8.380 nan 0.000 0.437 184 L N 0.000 121.224 121.223 0.001 0.000 2.949 184 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 184 L CA 0.000 54.842 54.840 0.003 0.000 0.813 184 L CB 0.000 42.063 42.059 0.007 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502