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 3ghg_1_I DATA FIRST_RESID 2 DATA SEQUENCE VATRDNCCIL DERFGSYCPT TCGIADFLST YQTKVDKDLQ SLEDILHQVE DATA SEQUENCE NKTSEVKQLI KAIQLTYNPD ESSKPNMIDA ATLKSRKMLE EIMKYEASIL DATA SEQUENCE THDSSIRYLQ EIYNSNNQKI VNLKEKVAQL EAQCQEPCKD TVQIHDITGK DATA SEQUENCE DcQDIANKGA KQSGLYFIKP LKANQQFLVY cEIDGSGNGW TVFQKRLDGS DATA SEQUENCE VDFKKNWIQY KEGFGHLSPT GTTEFWLGNE KIHLISTQSA IPYALRVELE DATA SEQUENCE DWNGRTSTAD YAMFKVGPEA DKYRLTYAYF AGGDAGDAFD GFDFGDDPSD DATA SEQUENCE KFFTSHNGMQ FSTWDNDNDK FEGNcAEQDG SGWWMNKcHA GHLNGVYYQG DATA SEQUENCE GTYSKASTPN GYDNGIIWAT WKTRWYSMKK TTMKIIPFNR LTIG 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.077 176.094 -0.028 0.000 1.182 2 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 2 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 3 A N 0.953 123.750 122.820 -0.038 0.000 2.332 3 A HA 0.852 5.172 4.320 0.000 0.000 0.300 3 A C -0.226 177.313 177.584 -0.075 0.000 1.153 3 A CA 0.126 52.134 52.037 -0.048 0.000 0.764 3 A CB 1.658 20.629 19.000 -0.048 0.000 1.174 3 A HN 0.777 nan 8.150 nan 0.000 0.467 4 T N 0.892 115.410 114.554 -0.061 0.000 2.855 4 T HA 0.365 4.715 4.350 0.000 0.000 0.281 4 T C 1.429 176.087 174.700 -0.069 0.000 1.007 4 T CA -0.563 61.499 62.100 -0.065 0.000 1.009 4 T CB 0.993 69.837 68.868 -0.040 0.000 0.983 4 T HN 0.606 nan 8.240 nan 0.000 0.455 5 R N 2.985 123.436 120.500 -0.081 0.000 2.159 5 R HA -0.164 4.176 4.340 0.000 0.000 0.252 5 R C 1.299 177.582 176.300 -0.028 0.000 1.144 5 R CA 2.579 58.637 56.100 -0.071 0.000 0.961 5 R CB -1.282 28.987 30.300 -0.053 0.000 0.877 5 R HN 0.867 nan 8.270 nan 0.000 0.444 6 D N 0.379 120.768 120.400 -0.019 0.000 2.205 6 D HA -0.220 4.420 4.640 0.000 0.000 0.190 6 D C 1.585 177.888 176.300 0.004 0.000 1.002 6 D CA 2.198 56.194 54.000 -0.006 0.000 0.848 6 D CB -0.636 40.160 40.800 -0.007 0.000 0.975 6 D HN 0.597 nan 8.370 nan 0.000 0.449 7 N N -0.290 118.413 118.700 0.005 0.000 2.322 7 N HA -0.163 4.577 4.740 0.000 0.000 0.189 7 N C 0.119 175.649 175.510 0.034 0.000 1.012 7 N CA 0.450 53.508 53.050 0.015 0.000 0.880 7 N CB -0.509 37.985 38.487 0.012 0.000 0.967 7 N HN 0.198 nan 8.380 nan 0.000 0.439 8 C N 1.893 121.222 119.300 0.049 0.000 2.265 8 C HA 0.265 4.725 4.460 0.000 0.000 0.332 8 C C 2.385 177.422 174.990 0.079 0.000 1.248 8 C CA -1.289 57.794 59.018 0.109 0.000 1.727 8 C CB -0.749 27.098 27.740 0.179 0.000 2.348 8 C HN 0.618 nan 8.230 nan 0.000 0.519 9 C N 3.845 123.180 119.300 0.059 0.000 2.413 9 C HA -0.006 4.454 4.460 0.000 0.000 0.276 9 C C 0.986 175.998 174.990 0.036 0.000 1.248 9 C CA 0.632 59.668 59.018 0.030 0.000 1.742 9 C CB -1.633 26.111 27.740 0.006 0.000 2.017 9 C HN 0.765 nan 8.230 nan 0.000 0.481 10 I N -0.533 120.074 120.570 0.062 0.000 2.418 10 I HA 0.745 4.915 4.170 0.000 0.000 0.287 10 I C -1.028 175.208 176.117 0.199 0.000 1.008 10 I CA -0.751 60.584 61.300 0.059 0.000 1.104 10 I CB 1.466 39.444 38.000 -0.037 0.000 1.264 10 I HN 0.335 nan 8.210 nan 0.000 0.438 11 L N 5.549 126.833 121.223 0.103 0.000 2.408 11 L HA 0.675 5.015 4.340 0.000 0.000 0.268 11 L C -1.839 175.071 176.870 0.067 0.000 0.986 11 L CA -0.167 54.684 54.840 0.019 0.000 0.820 11 L CB 2.189 44.168 42.059 -0.134 0.000 1.303 11 L HN 0.725 nan 8.230 nan 0.000 0.411 12 D N 1.677 122.162 120.400 0.142 0.000 2.738 12 D HA 0.278 4.918 4.640 0.000 0.000 0.237 12 D C 0.208 176.619 176.300 0.185 0.000 1.123 12 D CA -0.342 53.834 54.000 0.293 0.000 0.856 12 D CB 2.239 43.566 40.800 0.878 0.000 1.552 12 D HN 0.529 nan 8.370 nan 0.000 0.480 13 E N 1.238 121.499 120.200 0.100 0.000 2.152 13 E HA 0.014 4.364 4.350 0.000 0.000 0.192 13 E C 1.596 178.218 176.600 0.036 0.000 0.983 13 E CA 1.070 57.493 56.400 0.039 0.000 0.818 13 E CB 0.123 29.831 29.700 0.013 0.000 0.758 13 E HN 0.400 nan 8.360 nan 0.000 0.467 14 R N -0.608 119.902 120.500 0.017 0.000 2.119 14 R HA 0.064 4.404 4.340 0.000 0.000 0.222 14 R C 1.779 178.026 176.300 -0.088 0.000 1.088 14 R CA 0.782 56.833 56.100 -0.082 0.000 0.984 14 R CB -0.235 29.948 30.300 -0.194 0.000 0.884 14 R HN 0.177 nan 8.270 nan 0.000 0.447 15 F N 0.620 120.594 119.950 0.039 0.000 2.293 15 F HA 0.056 4.583 4.527 0.000 0.000 0.300 15 F C 1.659 177.503 175.800 0.073 0.000 1.086 15 F CA 1.092 59.133 58.000 0.067 0.000 1.375 15 F CB -0.184 38.890 39.000 0.123 0.000 1.045 15 F HN 0.228 nan 8.300 nan 0.000 0.516 16 G N -0.402 108.531 108.800 0.221 0.000 2.466 16 G HA2 -0.119 3.841 3.960 0.000 0.000 0.316 16 G HA3 -0.119 3.841 3.960 0.000 0.000 0.316 16 G C -0.708 174.244 174.900 0.086 0.000 1.270 16 G CA -0.521 44.653 45.100 0.123 0.000 0.982 16 G HN 0.184 nan 8.290 nan 0.000 0.506 17 S N -0.666 115.067 115.700 0.054 0.000 2.565 17 S HA 0.625 5.095 4.470 0.000 0.000 0.274 17 S C -0.231 174.460 174.600 0.153 0.000 1.309 17 S CA -0.509 57.695 58.200 0.006 0.000 1.043 17 S CB 0.080 63.279 63.200 -0.002 0.000 0.939 17 S HN 0.581 nan 8.310 nan 0.000 0.504 18 Y N 2.336 122.636 120.300 -0.000 0.000 2.335 18 Y HA 0.324 4.874 4.550 0.000 0.000 0.331 18 Y C 0.900 176.788 175.900 -0.020 0.000 1.094 18 Y CA -1.498 56.594 58.100 -0.014 0.000 1.253 18 Y CB -0.113 38.330 38.460 -0.028 0.000 1.203 18 Y HN 0.518 nan 8.280 nan 0.000 0.508 19 C N 5.395 124.774 119.300 0.131 0.000 2.454 19 C HA 0.595 5.055 4.460 0.000 0.000 0.336 19 C C -1.702 173.294 174.990 0.010 0.000 1.189 19 C CA -1.265 57.782 59.018 0.049 0.000 1.877 19 C CB 1.023 28.780 27.740 0.028 0.000 2.348 19 C HN 0.685 nan 8.230 nan 0.000 0.508 20 P HA 0.219 nan 4.420 nan 0.000 0.275 20 P C -0.340 176.936 177.300 -0.039 0.000 1.228 20 P CA 0.114 63.191 63.100 -0.039 0.000 0.786 20 P CB 0.407 32.067 31.700 -0.067 0.000 0.927 21 T N -0.079 114.450 114.554 -0.041 0.000 2.868 21 T HA 0.144 4.494 4.350 0.000 0.000 0.292 21 T C 1.569 176.257 174.700 -0.019 0.000 1.028 21 T CA 0.259 62.340 62.100 -0.032 0.000 1.059 21 T CB 0.052 68.898 68.868 -0.037 0.000 0.991 21 T HN 0.581 nan 8.240 nan 0.000 0.531 22 T N 0.737 115.285 114.554 -0.010 0.000 2.977 22 T HA -0.099 4.251 4.350 0.000 0.000 0.271 22 T C 2.223 176.930 174.700 0.013 0.000 1.105 22 T CA 1.169 63.270 62.100 0.002 0.000 1.116 22 T CB -0.927 67.944 68.868 0.005 0.000 0.878 22 T HN 0.670 nan 8.240 nan 0.000 0.509 23 C N 1.726 121.030 119.300 0.008 0.000 2.462 23 C HA 0.185 4.645 4.460 0.000 0.000 0.278 23 C C 3.282 178.290 174.990 0.030 0.000 1.253 23 C CA 0.467 59.495 59.018 0.017 0.000 1.713 23 C CB -1.547 26.197 27.740 0.007 0.000 2.049 23 C HN 0.718 nan 8.230 nan 0.000 0.477 24 G N -0.010 108.800 108.800 0.016 0.000 2.479 24 G HA2 -0.138 3.822 3.960 0.000 0.000 0.220 24 G HA3 -0.138 3.822 3.960 0.000 0.000 0.220 24 G C 1.433 176.360 174.900 0.045 0.000 1.115 24 G CA 0.646 45.759 45.100 0.022 0.000 0.757 24 G HN 0.572 nan 8.290 nan 0.000 0.560 25 I N 0.651 121.244 120.570 0.037 0.000 2.296 25 I HA -0.006 4.164 4.170 0.000 0.000 0.242 25 I C 3.250 179.454 176.117 0.144 0.000 1.087 25 I CA 0.689 62.035 61.300 0.077 0.000 1.393 25 I CB -0.302 37.717 38.000 0.032 0.000 1.093 25 I HN 0.212 nan 8.210 nan 0.000 0.421 26 A N 1.910 124.785 122.820 0.091 0.000 1.884 26 A HA -0.330 3.990 4.320 0.000 0.000 0.219 26 A C 1.836 179.479 177.584 0.098 0.000 1.197 26 A CA 2.759 54.846 52.037 0.083 0.000 0.637 26 A CB -1.041 17.991 19.000 0.053 0.000 0.827 26 A HN 0.639 nan 8.150 nan 0.000 0.450 27 D N -1.819 118.640 120.400 0.099 0.000 2.183 27 D HA -0.146 4.494 4.640 0.000 0.000 0.203 27 D C 1.622 177.998 176.300 0.127 0.000 0.969 27 D CA 1.115 55.170 54.000 0.092 0.000 0.842 27 D CB -0.647 40.198 40.800 0.075 0.000 0.957 27 D HN 0.459 nan 8.370 nan 0.000 0.484 28 F N 0.466 120.431 119.950 0.024 0.000 2.234 28 F HA -0.023 4.504 4.527 0.000 0.000 0.299 28 F C 1.878 177.719 175.800 0.068 0.000 1.087 28 F CA 0.600 58.614 58.000 0.023 0.000 1.340 28 F CB -0.075 38.912 39.000 -0.021 0.000 1.031 28 F HN 0.049 nan 8.300 nan 0.000 0.500 29 L N 0.025 121.360 121.223 0.187 0.000 1.961 29 L HA -0.142 4.198 4.340 0.000 0.000 0.209 29 L C 2.407 179.334 176.870 0.095 0.000 1.075 29 L CA 2.343 57.278 54.840 0.159 0.000 0.749 29 L CB -1.463 40.689 42.059 0.155 0.000 0.890 29 L HN 0.011 nan 8.230 nan 0.000 0.433 30 S N -0.834 114.902 115.700 0.061 0.000 2.440 30 S HA -0.190 4.280 4.470 0.000 0.000 0.238 30 S C 1.777 176.374 174.600 -0.006 0.000 1.010 30 S CA 1.417 59.631 58.200 0.023 0.000 0.972 30 S CB -0.816 62.398 63.200 0.023 0.000 0.774 30 S HN 0.854 nan 8.310 nan 0.000 0.501 31 T N -0.231 114.314 114.554 -0.015 0.000 2.698 31 T HA -0.142 4.208 4.350 0.000 0.000 0.260 31 T C 1.748 176.410 174.700 -0.063 0.000 1.044 31 T CA 1.176 63.249 62.100 -0.045 0.000 1.149 31 T CB -0.817 68.014 68.868 -0.061 0.000 0.864 31 T HN 0.601 nan 8.240 nan 0.000 0.419 32 Y N 1.139 121.258 120.300 -0.302 0.000 2.420 32 Y HA 0.151 4.701 4.550 0.000 0.000 0.292 32 Y C 2.849 178.645 175.900 -0.173 0.000 1.119 32 Y CA 0.660 58.586 58.100 -0.291 0.000 1.229 32 Y CB -0.261 37.897 38.460 -0.502 0.000 1.026 32 Y HN 0.157 nan 8.280 nan 0.000 0.554 33 Q N 1.061 120.745 119.800 -0.195 0.000 2.030 33 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 33 Q C 1.791 177.638 176.000 -0.256 0.000 0.986 33 Q CA 2.864 58.502 55.803 -0.275 0.000 0.843 33 Q CB -0.567 28.144 28.738 -0.046 0.000 0.904 33 Q HN 0.601 nan 8.270 nan 0.000 0.420 34 T N 0.916 115.379 114.554 -0.152 0.000 2.746 34 T HA -0.129 4.221 4.350 0.000 0.000 0.267 34 T C 1.740 176.352 174.700 -0.145 0.000 1.039 34 T CA 1.665 63.694 62.100 -0.118 0.000 1.142 34 T CB -0.203 68.622 68.868 -0.070 0.000 0.866 34 T HN 0.138 nan 8.240 nan 0.000 0.444 35 K N 0.831 121.129 120.400 -0.170 0.000 2.515 35 K HA 0.083 4.403 4.320 0.000 0.000 0.196 35 K C 1.561 178.036 176.600 -0.208 0.000 1.038 35 K CA 0.417 56.611 56.287 -0.153 0.000 0.967 35 K CB -0.364 32.069 32.500 -0.111 0.000 0.780 35 K HN 0.234 nan 8.250 nan 0.000 0.483 36 V N -0.575 119.146 119.914 -0.322 0.000 2.735 36 V HA -0.085 4.035 4.120 0.000 0.000 0.234 36 V C 1.768 177.747 176.094 -0.193 0.000 1.121 36 V CA 1.058 63.183 62.300 -0.291 0.000 1.160 36 V CB -0.234 31.315 31.823 -0.457 0.000 0.908 36 V HN 0.324 nan 8.190 nan 0.000 0.495 37 D N 0.927 121.209 120.400 -0.195 0.000 2.160 37 D HA -0.235 4.405 4.640 0.000 0.000 0.189 37 D C 1.634 177.881 176.300 -0.089 0.000 1.003 37 D CA 1.563 55.490 54.000 -0.121 0.000 0.846 37 D CB 0.032 40.770 40.800 -0.104 0.000 0.949 37 D HN 0.168 nan 8.370 nan 0.000 0.446 38 K N 0.402 120.749 120.400 -0.087 0.000 2.437 38 K HA 0.031 4.351 4.320 0.000 0.000 0.198 38 K C 0.715 177.278 176.600 -0.062 0.000 1.024 38 K CA 0.123 56.373 56.287 -0.062 0.000 1.148 38 K CB 0.281 32.750 32.500 -0.052 0.000 0.860 38 K HN 0.269 nan 8.250 nan 0.000 0.515 39 D N -0.404 119.949 120.400 -0.077 0.000 2.388 39 D HA -0.008 4.632 4.640 0.000 0.000 0.208 39 D C 1.308 177.571 176.300 -0.061 0.000 1.035 39 D CA 0.158 54.119 54.000 -0.066 0.000 0.875 39 D CB 0.348 41.104 40.800 -0.074 0.000 0.984 39 D HN -0.069 nan 8.370 nan 0.000 0.508 40 L N 0.649 121.831 121.223 -0.068 0.000 2.376 40 L HA 0.038 4.378 4.340 0.000 0.000 0.219 40 L C 1.965 178.803 176.870 -0.054 0.000 1.133 40 L CA 1.016 55.819 54.840 -0.061 0.000 0.816 40 L CB -0.244 41.777 42.059 -0.063 0.000 0.933 40 L HN 0.036 nan 8.230 nan 0.000 0.449 41 Q N -1.226 118.547 119.800 -0.044 0.000 2.224 41 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 41 Q C 2.315 178.293 176.000 -0.036 0.000 0.970 41 Q CA 1.231 57.015 55.803 -0.032 0.000 0.865 41 Q CB -0.141 28.586 28.738 -0.018 0.000 0.922 41 Q HN 0.474 nan 8.270 nan 0.000 0.445 42 S N 1.004 116.680 115.700 -0.039 0.000 2.354 42 S HA -0.143 4.327 4.470 0.000 0.000 0.219 42 S C 2.021 176.591 174.600 -0.051 0.000 1.035 42 S CA 1.144 59.321 58.200 -0.037 0.000 1.037 42 S CB -0.268 62.912 63.200 -0.034 0.000 0.956 42 S HN 0.206 nan 8.310 nan 0.000 0.428 43 L N 1.580 122.769 121.223 -0.058 0.000 2.127 43 L HA -0.082 4.258 4.340 0.000 0.000 0.211 43 L C 2.430 179.234 176.870 -0.111 0.000 1.089 43 L CA 1.546 56.345 54.840 -0.070 0.000 0.757 43 L CB -0.565 41.458 42.059 -0.061 0.000 0.899 43 L HN 0.368 nan 8.230 nan 0.000 0.434 44 E N -0.184 119.937 120.200 -0.132 0.000 2.016 44 E HA -0.202 4.148 4.350 0.000 0.000 0.190 44 E C 1.434 177.819 176.600 -0.359 0.000 0.985 44 E CA 1.222 57.473 56.400 -0.248 0.000 0.802 44 E CB 0.084 29.680 29.700 -0.173 0.000 0.762 44 E HN 0.405 nan 8.360 nan 0.000 0.448 45 D N 0.194 120.505 120.400 -0.148 0.000 2.310 45 D HA -0.090 4.550 4.640 0.000 0.000 0.212 45 D C 1.654 177.936 176.300 -0.029 0.000 0.965 45 D CA 0.397 54.384 54.000 -0.022 0.000 0.879 45 D CB 0.024 40.856 40.800 0.054 0.000 0.921 45 D HN 0.207 nan 8.370 nan 0.000 0.510 46 I N 0.258 120.790 120.570 -0.064 0.000 2.546 46 I HA -0.111 4.059 4.170 0.000 0.000 0.255 46 I C 2.156 178.237 176.117 -0.059 0.000 1.163 46 I CA 0.593 61.866 61.300 -0.045 0.000 1.457 46 I CB -0.116 37.858 38.000 -0.043 0.000 1.092 46 I HN 0.015 nan 8.210 nan 0.000 0.434 47 L N -0.908 120.238 121.223 -0.128 0.000 2.270 47 L HA -0.096 4.244 4.340 0.000 0.000 0.210 47 L C 2.430 179.251 176.870 -0.082 0.000 1.104 47 L CA 0.885 55.648 54.840 -0.129 0.000 0.804 47 L CB -0.404 41.545 42.059 -0.184 0.000 0.937 47 L HN 0.260 nan 8.230 nan 0.000 0.450 48 H N -0.708 118.357 119.070 -0.008 0.000 2.457 48 H HA -0.096 4.460 4.556 0.000 0.000 0.294 48 H C 2.080 177.404 175.328 -0.007 0.000 1.064 48 H CA 1.076 57.120 56.048 -0.007 0.000 1.330 48 H CB 0.135 29.893 29.762 -0.008 0.000 1.395 48 H HN 0.377 nan 8.280 nan 0.000 0.541 49 Q N 0.010 119.871 119.800 0.102 0.000 2.062 49 Q HA -0.019 4.321 4.340 0.000 0.000 0.196 49 Q C 2.641 178.660 176.000 0.033 0.000 0.967 49 Q CA 0.606 56.442 55.803 0.054 0.000 0.832 49 Q CB -0.325 28.433 28.738 0.034 0.000 0.899 49 Q HN 0.160 nan 8.270 nan 0.000 0.442 50 V N 1.618 121.543 119.914 0.018 0.000 2.568 50 V HA -0.258 3.862 4.120 0.000 0.000 0.253 50 V C 1.995 178.097 176.094 0.015 0.000 1.072 50 V CA 2.103 64.408 62.300 0.007 0.000 1.084 50 V CB -0.695 31.123 31.823 -0.007 0.000 0.676 50 V HN 0.535 nan 8.190 nan 0.000 0.469 51 E N -0.036 120.182 120.200 0.031 0.000 2.250 51 E HA -0.129 4.221 4.350 0.000 0.000 0.192 51 E C 1.839 178.460 176.600 0.035 0.000 0.986 51 E CA 1.336 57.759 56.400 0.038 0.000 0.849 51 E CB -0.730 29.008 29.700 0.064 0.000 0.797 51 E HN 0.587 nan 8.360 nan 0.000 0.482 52 N N -0.076 118.648 118.700 0.039 0.000 2.457 52 N HA -0.047 4.693 4.740 0.000 0.000 0.180 52 N C 1.036 176.555 175.510 0.016 0.000 1.050 52 N CA 0.344 53.409 53.050 0.026 0.000 0.906 52 N CB 0.161 38.664 38.487 0.026 0.000 0.968 52 N HN 0.013 nan 8.380 nan 0.000 0.445 53 K N 0.327 120.736 120.400 0.015 0.000 2.103 53 K HA -0.053 4.267 4.320 0.000 0.000 0.204 53 K C 2.160 178.764 176.600 0.007 0.000 1.052 53 K CA 1.235 57.528 56.287 0.009 0.000 0.945 53 K CB -0.834 31.670 32.500 0.007 0.000 0.722 53 K HN 0.361 nan 8.250 nan 0.000 0.443 54 T N -0.694 113.865 114.554 0.008 0.000 2.746 54 T HA -0.083 4.267 4.350 0.000 0.000 0.267 54 T C 2.198 176.902 174.700 0.006 0.000 1.039 54 T CA 1.717 63.820 62.100 0.006 0.000 1.142 54 T CB -0.381 68.492 68.868 0.008 0.000 0.866 54 T HN -0.004 nan 8.240 nan 0.000 0.444 55 S N 1.696 117.400 115.700 0.008 0.000 2.359 55 S HA -0.118 4.352 4.470 0.000 0.000 0.224 55 S C 2.069 176.671 174.600 0.004 0.000 1.035 55 S CA 1.603 59.807 58.200 0.006 0.000 1.018 55 S CB -0.455 62.748 63.200 0.007 0.000 0.876 55 S HN 0.588 nan 8.310 nan 0.000 0.448 56 E N 0.450 120.652 120.200 0.004 0.000 2.285 56 E HA 0.036 4.386 4.350 0.000 0.000 0.194 56 E C 1.759 178.360 176.600 0.002 0.000 0.997 56 E CA 0.263 56.664 56.400 0.003 0.000 0.845 56 E CB 0.020 29.722 29.700 0.003 0.000 0.782 56 E HN 0.267 nan 8.360 nan 0.000 0.491 57 V N 1.337 121.252 119.914 0.001 0.000 2.446 57 V HA -0.171 3.949 4.120 0.000 0.000 0.244 57 V C 2.158 178.251 176.094 -0.002 0.000 1.039 57 V CA 1.881 64.181 62.300 -0.001 0.000 1.045 57 V CB -0.376 31.445 31.823 -0.002 0.000 0.681 57 V HN 0.361 nan 8.190 nan 0.000 0.459 58 K N 0.131 120.530 120.400 -0.001 0.000 2.217 58 K HA -0.165 4.155 4.320 0.000 0.000 0.202 58 K C 1.898 178.498 176.600 -0.000 0.000 1.051 58 K CA 1.417 57.703 56.287 -0.002 0.000 0.952 58 K CB -0.274 32.225 32.500 -0.001 0.000 0.736 58 K HN 0.419 nan 8.250 nan 0.000 0.453 59 Q N 0.923 120.724 119.800 0.001 0.000 2.167 59 Q HA 0.013 4.353 4.340 0.000 0.000 0.202 59 Q C 2.164 178.165 176.000 0.003 0.000 0.970 59 Q CA 1.038 56.842 55.803 0.002 0.000 0.855 59 Q CB -0.096 28.643 28.738 0.002 0.000 0.911 59 Q HN 0.326 nan 8.270 nan 0.000 0.438 60 L N -0.306 120.918 121.223 0.001 0.000 2.056 60 L HA -0.178 4.162 4.340 0.000 0.000 0.207 60 L C 1.939 178.809 176.870 0.000 0.000 1.078 60 L CA 0.648 55.489 54.840 0.002 0.000 0.749 60 L CB -0.163 41.896 42.059 -0.000 0.000 0.901 60 L HN 0.229 nan 8.230 nan 0.000 0.433 61 I N -0.309 120.259 120.570 -0.004 0.000 2.546 61 I HA -0.225 3.945 4.170 0.000 0.000 0.255 61 I C 2.370 178.485 176.117 -0.002 0.000 1.163 61 I CA 1.356 62.651 61.300 -0.009 0.000 1.457 61 I CB -0.410 37.582 38.000 -0.015 0.000 1.092 61 I HN 0.091 nan 8.210 nan 0.000 0.434 62 K N 0.223 120.625 120.400 0.002 0.000 2.025 62 K HA -0.049 4.271 4.320 0.000 0.000 0.207 62 K C 2.160 178.768 176.600 0.014 0.000 1.049 62 K CA 1.480 57.771 56.287 0.007 0.000 0.933 62 K CB -0.307 32.197 32.500 0.006 0.000 0.714 62 K HN 0.303 nan 8.250 nan 0.000 0.438 63 A N 0.703 123.531 122.820 0.014 0.000 2.066 63 A HA -0.078 4.242 4.320 0.000 0.000 0.218 63 A C 1.931 179.532 177.584 0.028 0.000 1.157 63 A CA 0.987 53.035 52.037 0.018 0.000 0.670 63 A CB -0.257 18.751 19.000 0.014 0.000 0.804 63 A HN 0.101 nan 8.150 nan 0.000 0.453 64 I N -0.047 120.539 120.570 0.026 0.000 2.286 64 I HA -0.208 3.962 4.170 0.000 0.000 0.245 64 I C 2.527 178.687 176.117 0.072 0.000 1.104 64 I CA 1.410 62.734 61.300 0.040 0.000 1.397 64 I CB -0.524 37.485 38.000 0.015 0.000 1.072 64 I HN 0.379 nan 8.210 nan 0.000 0.417 65 Q N -0.659 119.174 119.800 0.054 0.000 2.226 65 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 65 Q C 2.088 178.151 176.000 0.105 0.000 0.975 65 Q CA 1.087 56.942 55.803 0.087 0.000 0.866 65 Q CB -0.190 28.574 28.738 0.044 0.000 0.915 65 Q HN 0.342 nan 8.270 nan 0.000 0.440 66 L N 0.260 121.523 121.223 0.067 0.000 2.478 66 L HA -0.038 4.302 4.340 0.000 0.000 0.223 66 L C 1.539 178.439 176.870 0.050 0.000 1.140 66 L CA 1.344 56.214 54.840 0.050 0.000 0.842 66 L CB 0.249 42.327 42.059 0.031 0.000 0.953 66 L HN 0.170 nan 8.230 nan 0.000 0.452 67 T N -5.325 109.270 114.554 0.070 0.000 3.252 67 T HA 0.068 4.418 4.350 0.000 0.000 0.286 67 T C 0.835 175.597 174.700 0.105 0.000 1.013 67 T CA -0.213 61.923 62.100 0.060 0.000 0.914 67 T CB -0.366 68.529 68.868 0.046 0.000 1.131 67 T HN 0.290 nan 8.240 nan 0.000 0.529 68 Y N 1.403 121.703 120.300 -0.001 0.000 2.558 68 Y HA 0.378 4.928 4.550 0.000 0.000 0.273 68 Y C 1.889 177.788 175.900 -0.001 0.000 1.100 68 Y CA 0.077 58.177 58.100 -0.001 0.000 1.276 68 Y CB 0.083 38.543 38.460 -0.001 0.000 1.196 68 Y HN 0.237 nan 8.280 nan 0.000 0.527 69 N N 0.848 119.504 118.700 -0.073 0.000 2.188 69 N HA -0.071 4.669 4.740 0.000 0.000 0.184 69 N C -1.254 174.166 175.510 -0.151 0.000 1.018 69 N CA 1.564 54.528 53.050 -0.143 0.000 0.858 69 N CB -0.784 37.695 38.487 -0.014 0.000 0.989 69 N HN 0.251 nan 8.380 nan 0.000 0.426 70 P HA -0.000 nan 4.420 nan 0.000 0.226 70 P C 0.138 177.374 177.300 -0.106 0.000 1.153 70 P CA 0.977 64.031 63.100 -0.078 0.000 0.777 70 P CB 0.111 31.787 31.700 -0.039 0.000 0.794 71 D N -0.972 119.330 120.400 -0.164 0.000 2.328 71 D HA -0.054 4.586 4.640 0.000 0.000 0.221 71 D C 1.348 177.486 176.300 -0.271 0.000 1.072 71 D CA 0.395 54.288 54.000 -0.177 0.000 0.850 71 D CB -0.111 40.607 40.800 -0.136 0.000 0.922 71 D HN 0.071 nan 8.370 nan 0.000 0.516 72 E N -0.725 119.285 120.200 -0.317 0.000 2.526 72 E HA 0.108 4.458 4.350 0.000 0.000 0.208 72 E C 1.000 177.509 176.600 -0.152 0.000 0.997 72 E CA 0.067 56.291 56.400 -0.293 0.000 0.961 72 E CB 0.589 30.043 29.700 -0.411 0.000 1.030 72 E HN -0.021 nan 8.360 nan 0.000 0.483 73 S N 0.290 115.918 115.700 -0.119 0.000 2.311 73 S HA -0.037 4.433 4.470 0.000 0.000 0.209 73 S C 1.025 175.591 174.600 -0.056 0.000 1.029 73 S CA 0.555 58.710 58.200 -0.075 0.000 0.968 73 S CB -0.307 62.855 63.200 -0.063 0.000 0.946 73 S HN 0.293 nan 8.310 nan 0.000 0.450 74 S N 2.042 117.713 115.700 -0.049 0.000 2.525 74 S HA -0.059 4.411 4.470 0.000 0.000 0.282 74 S C -0.064 174.518 174.600 -0.030 0.000 1.324 74 S CA -0.027 58.152 58.200 -0.035 0.000 1.025 74 S CB -0.007 63.174 63.200 -0.032 0.000 0.820 74 S HN 0.159 nan 8.310 nan 0.000 0.514 75 K N 4.456 124.843 120.400 -0.023 0.000 2.550 75 K HA 0.015 4.335 4.320 0.000 0.000 0.280 75 K C -1.167 175.422 176.600 -0.018 0.000 0.987 75 K CA -1.102 55.174 56.287 -0.019 0.000 1.048 75 K CB -0.364 32.127 32.500 -0.015 0.000 0.879 75 K HN 0.511 nan 8.250 nan 0.000 0.491 76 P HA -0.273 nan 4.420 nan 0.000 0.224 76 P C -0.157 177.134 177.300 -0.014 0.000 1.153 76 P CA 1.728 64.819 63.100 -0.015 0.000 0.947 76 P CB 0.182 31.875 31.700 -0.011 0.000 0.790 77 N N -3.852 114.841 118.700 -0.012 0.000 2.455 77 N HA 0.359 5.099 4.740 0.000 0.000 0.278 77 N C 0.283 175.787 175.510 -0.011 0.000 1.291 77 N CA -0.621 52.422 53.050 -0.010 0.000 0.780 77 N CB 0.763 39.246 38.487 -0.007 0.000 1.520 77 N HN -0.235 nan 8.380 nan 0.000 0.486 78 M N 0.672 120.266 119.600 -0.010 0.000 2.541 78 M HA 0.373 4.853 4.480 0.000 0.000 0.252 78 M C 0.910 177.206 176.300 -0.008 0.000 1.125 78 M CA 0.683 55.977 55.300 -0.009 0.000 1.091 78 M CB 0.067 32.662 32.600 -0.009 0.000 1.420 78 M HN 0.583 nan 8.290 nan 0.000 0.486 79 I N -0.539 120.027 120.570 -0.007 0.000 2.315 79 I HA -0.260 3.910 4.170 0.000 0.000 0.248 79 I C 1.891 178.003 176.117 -0.008 0.000 1.117 79 I CA 1.148 62.444 61.300 -0.007 0.000 1.404 79 I CB -0.486 37.511 38.000 -0.006 0.000 1.071 79 I HN 0.254 nan 8.210 nan 0.000 0.419 80 D N 1.278 121.673 120.400 -0.008 0.000 2.106 80 D HA -0.214 4.426 4.640 0.000 0.000 0.191 80 D C 2.173 178.467 176.300 -0.010 0.000 0.997 80 D CA 1.927 55.922 54.000 -0.009 0.000 0.834 80 D CB 0.057 40.852 40.800 -0.009 0.000 0.956 80 D HN 0.297 nan 8.370 nan 0.000 0.448 81 A N 0.418 123.232 122.820 -0.010 0.000 1.873 81 A HA 0.078 4.398 4.320 0.000 0.000 0.215 81 A C 2.395 179.973 177.584 -0.011 0.000 1.186 81 A CA 2.329 54.360 52.037 -0.010 0.000 0.616 81 A CB -1.133 17.861 19.000 -0.009 0.000 0.823 81 A HN 0.314 nan 8.150 nan 0.000 0.442 82 A N -0.106 122.708 122.820 -0.010 0.000 1.917 82 A HA -0.183 4.137 4.320 0.000 0.000 0.219 82 A C 2.442 180.019 177.584 -0.012 0.000 1.182 82 A CA 2.857 54.888 52.037 -0.010 0.000 0.633 82 A CB -1.456 17.538 19.000 -0.008 0.000 0.819 82 A HN 0.758 nan 8.150 nan 0.000 0.448 83 T N -2.401 112.147 114.554 -0.011 0.000 2.896 83 T HA -0.019 4.331 4.350 0.000 0.000 0.263 83 T C 1.726 176.417 174.700 -0.015 0.000 1.050 83 T CA 1.283 63.375 62.100 -0.013 0.000 1.140 83 T CB -0.387 68.475 68.868 -0.011 0.000 0.877 83 T HN 0.157 nan 8.240 nan 0.000 0.457 84 L N 0.680 121.894 121.223 -0.014 0.000 2.217 84 L HA 0.216 4.556 4.340 0.000 0.000 0.211 84 L C 2.442 179.301 176.870 -0.018 0.000 1.107 84 L CA 1.472 56.302 54.840 -0.016 0.000 0.783 84 L CB -0.436 41.615 42.059 -0.013 0.000 0.919 84 L HN 0.153 nan 8.230 nan 0.000 0.442 85 K N -1.279 119.111 120.400 -0.017 0.000 2.001 85 K HA -0.080 4.240 4.320 0.000 0.000 0.208 85 K C 2.110 178.695 176.600 -0.025 0.000 1.048 85 K CA 1.531 57.806 56.287 -0.019 0.000 0.932 85 K CB -0.251 32.240 32.500 -0.015 0.000 0.715 85 K HN 0.192 nan 8.250 nan 0.000 0.437 86 S N 0.882 116.568 115.700 -0.023 0.000 2.402 86 S HA -0.160 4.310 4.470 0.000 0.000 0.233 86 S C 1.792 176.371 174.600 -0.034 0.000 1.030 86 S CA 1.278 59.462 58.200 -0.027 0.000 1.003 86 S CB -0.189 62.999 63.200 -0.021 0.000 0.813 86 S HN 0.260 nan 8.310 nan 0.000 0.477 87 R N 1.090 121.571 120.500 -0.031 0.000 2.062 87 R HA 0.013 4.354 4.340 0.000 0.000 0.231 87 R C 2.422 178.694 176.300 -0.047 0.000 1.136 87 R CA 1.223 57.302 56.100 -0.036 0.000 0.948 87 R CB -0.235 30.049 30.300 -0.028 0.000 0.845 87 R HN 0.313 nan 8.270 nan 0.000 0.430 88 K N -0.098 120.277 120.400 -0.043 0.000 2.063 88 K HA -0.142 4.178 4.320 0.000 0.000 0.208 88 K C 2.155 178.709 176.600 -0.077 0.000 1.048 88 K CA 1.434 57.691 56.287 -0.051 0.000 0.928 88 K CB -0.059 32.420 32.500 -0.035 0.000 0.713 88 K HN 0.073 nan 8.250 nan 0.000 0.442 89 M N 0.638 120.196 119.600 -0.069 0.000 2.059 89 M HA -0.147 4.333 4.480 0.000 0.000 0.259 89 M C 2.292 178.516 176.300 -0.127 0.000 1.072 89 M CA 1.681 56.929 55.300 -0.087 0.000 1.117 89 M CB -1.079 31.487 32.600 -0.057 0.000 1.320 89 M HN 0.132 nan 8.290 nan 0.000 0.408 90 L N -0.629 120.536 121.223 -0.098 0.000 2.093 90 L HA -0.191 4.149 4.340 0.000 0.000 0.208 90 L C 2.457 179.251 176.870 -0.128 0.000 1.085 90 L CA 0.962 55.741 54.840 -0.102 0.000 0.755 90 L CB -0.561 41.458 42.059 -0.066 0.000 0.904 90 L HN 0.275 nan 8.230 nan 0.000 0.435 91 E N 0.096 120.226 120.200 -0.116 0.000 2.077 91 E HA -0.208 4.142 4.350 0.000 0.000 0.193 91 E C 2.129 178.619 176.600 -0.184 0.000 0.989 91 E CA 1.144 57.476 56.400 -0.114 0.000 0.800 91 E CB 0.136 29.789 29.700 -0.079 0.000 0.746 91 E HN 0.307 nan 8.360 nan 0.000 0.452 92 E N -0.014 120.025 120.200 -0.267 0.000 2.028 92 E HA -0.116 4.234 4.350 0.000 0.000 0.190 92 E C 2.276 178.303 176.600 -0.956 0.000 0.984 92 E CA 0.952 57.035 56.400 -0.529 0.000 0.800 92 E CB -0.298 29.121 29.700 -0.469 0.000 0.758 92 E HN 0.386 nan 8.360 nan 0.000 0.448 93 I N 1.033 121.207 120.570 -0.659 0.000 2.756 93 I HA -0.187 3.983 4.170 0.000 0.000 0.262 93 I C 2.473 178.450 176.117 -0.234 0.000 1.225 93 I CA 0.437 61.448 61.300 -0.480 0.000 1.472 93 I CB -0.171 37.700 38.000 -0.216 0.000 1.094 93 I HN 0.061 nan 8.210 nan 0.000 0.454 94 M N 0.447 119.928 119.600 -0.198 0.000 2.108 94 M HA -0.225 4.255 4.480 0.000 0.000 0.261 94 M C 2.150 178.422 176.300 -0.046 0.000 1.066 94 M CA 1.939 57.182 55.300 -0.095 0.000 1.107 94 M CB -0.579 31.972 32.600 -0.081 0.000 1.356 94 M HN 0.191 nan 8.290 nan 0.000 0.406 95 K N -1.265 119.107 120.400 -0.046 0.000 2.296 95 K HA -0.099 4.221 4.320 0.000 0.000 0.200 95 K C 1.738 178.466 176.600 0.214 0.000 1.048 95 K CA 0.736 57.071 56.287 0.080 0.000 0.966 95 K CB 0.037 32.608 32.500 0.119 0.000 0.754 95 K HN 0.220 nan 8.250 nan 0.000 0.466 96 Y N 2.153 122.424 120.300 -0.048 0.000 2.243 96 Y HA -0.133 4.417 4.550 0.000 0.000 0.293 96 Y C 2.307 178.172 175.900 -0.059 0.000 1.124 96 Y CA 0.682 58.745 58.100 -0.061 0.000 1.159 96 Y CB -0.839 37.593 38.460 -0.046 0.000 1.008 96 Y HN 0.223 nan 8.280 nan 0.000 0.527 97 E N 0.113 120.387 120.200 0.124 0.000 2.130 97 E HA -0.238 4.112 4.350 0.000 0.000 0.196 97 E C 2.134 178.751 176.600 0.029 0.000 0.998 97 E CA 1.630 58.063 56.400 0.054 0.000 0.806 97 E CB -0.460 29.259 29.700 0.032 0.000 0.738 97 E HN 0.308 nan 8.360 nan 0.000 0.459 98 A N 1.220 124.057 122.820 0.028 0.000 1.903 98 A HA -0.035 4.285 4.320 0.000 0.000 0.213 98 A C 2.338 179.907 177.584 -0.024 0.000 1.185 98 A CA 1.199 53.241 52.037 0.008 0.000 0.628 98 A CB -0.484 18.524 19.000 0.013 0.000 0.830 98 A HN 0.306 nan 8.150 nan 0.000 0.446 99 S N -0.485 115.183 115.700 -0.053 0.000 2.399 99 S HA -0.098 4.372 4.470 0.000 0.000 0.231 99 S C 1.852 176.268 174.600 -0.306 0.000 1.022 99 S CA 1.339 59.411 58.200 -0.213 0.000 0.983 99 S CB -0.390 62.662 63.200 -0.247 0.000 0.803 99 S HN 0.382 nan 8.310 nan 0.000 0.480 100 I N 1.048 121.532 120.570 -0.144 0.000 2.333 100 I HA -0.020 4.150 4.170 0.000 0.000 0.246 100 I C 2.162 178.277 176.117 -0.005 0.000 1.106 100 I CA 0.934 62.189 61.300 -0.074 0.000 1.411 100 I CB -1.125 36.859 38.000 -0.026 0.000 1.082 100 I HN 0.328 nan 8.210 nan 0.000 0.420 101 L N 0.647 121.870 121.223 0.001 0.000 2.265 101 L HA -0.209 4.131 4.340 0.000 0.000 0.215 101 L C 2.646 179.538 176.870 0.037 0.000 1.117 101 L CA 1.736 56.588 54.840 0.021 0.000 0.782 101 L CB -0.606 41.463 42.059 0.016 0.000 0.914 101 L HN 0.419 nan 8.230 nan 0.000 0.441 102 T N -5.009 109.570 114.554 0.042 0.000 2.814 102 T HA -0.150 4.200 4.350 0.000 0.000 0.254 102 T C 1.850 176.650 174.700 0.166 0.000 1.037 102 T CA 0.687 62.839 62.100 0.087 0.000 1.143 102 T CB -0.427 68.497 68.868 0.093 0.000 0.866 102 T HN 0.177 nan 8.240 nan 0.000 0.431 103 H N 1.964 121.030 119.070 -0.007 0.000 2.422 103 H HA 0.029 4.585 4.556 0.000 0.000 0.298 103 H C 2.039 177.370 175.328 0.004 0.000 1.098 103 H CA 1.389 57.432 56.048 -0.007 0.000 1.315 103 H CB -0.820 28.932 29.762 -0.017 0.000 1.382 103 H HN 0.431 nan 8.280 nan 0.000 0.523 104 D N -0.508 119.969 120.400 0.129 0.000 2.133 104 D HA -0.163 4.477 4.640 0.000 0.000 0.195 104 D C 2.309 178.647 176.300 0.064 0.000 0.997 104 D CA 1.764 55.810 54.000 0.075 0.000 0.840 104 D CB -0.397 40.435 40.800 0.054 0.000 0.947 104 D HN 0.481 nan 8.370 nan 0.000 0.452 105 S N -0.707 115.030 115.700 0.062 0.000 2.423 105 S HA -0.076 4.394 4.470 0.000 0.000 0.231 105 S C 2.050 176.693 174.600 0.070 0.000 1.014 105 S CA 1.109 59.343 58.200 0.057 0.000 0.965 105 S CB -0.189 63.033 63.200 0.038 0.000 0.785 105 S HN 0.033 nan 8.310 nan 0.000 0.495 106 S N 1.754 117.481 115.700 0.045 0.000 2.387 106 S HA 0.199 4.669 4.470 0.000 0.000 0.226 106 S C 1.733 176.390 174.600 0.095 0.000 1.026 106 S CA 1.068 59.294 58.200 0.044 0.000 0.972 106 S CB -0.436 62.725 63.200 -0.066 0.000 0.814 106 S HN 0.531 nan 8.310 nan 0.000 0.477 107 I N 1.317 121.920 120.570 0.056 0.000 2.252 107 I HA -0.156 4.015 4.170 0.000 0.000 0.245 107 I C 2.501 178.653 176.117 0.059 0.000 1.102 107 I CA 1.089 62.416 61.300 0.044 0.000 1.385 107 I CB -0.316 37.700 38.000 0.026 0.000 1.064 107 I HN 0.189 nan 8.210 nan 0.000 0.414 108 R N -0.284 120.260 120.500 0.074 0.000 2.152 108 R HA -0.212 4.128 4.340 0.000 0.000 0.232 108 R C 2.299 178.663 176.300 0.106 0.000 1.117 108 R CA 1.454 57.598 56.100 0.074 0.000 0.981 108 R CB -0.473 29.870 30.300 0.071 0.000 0.870 108 R HN 0.365 nan 8.270 nan 0.000 0.451 109 Y N 1.442 121.745 120.300 0.004 0.000 2.109 109 Y HA -0.122 4.428 4.550 0.000 0.000 0.285 109 Y C 1.867 177.774 175.900 0.012 0.000 1.131 109 Y CA 1.404 59.508 58.100 0.005 0.000 1.121 109 Y CB -0.293 38.165 38.460 -0.003 0.000 0.987 109 Y HN -0.108 nan 8.280 nan 0.000 0.495 110 L N 0.875 122.080 121.223 -0.030 0.000 2.201 110 L HA -0.213 4.127 4.340 0.000 0.000 0.212 110 L C 2.666 179.499 176.870 -0.062 0.000 1.105 110 L CA 1.580 56.353 54.840 -0.111 0.000 0.775 110 L CB -0.805 41.256 42.059 0.003 0.000 0.913 110 L HN 0.440 nan 8.230 nan 0.000 0.440 111 Q N 0.104 119.891 119.800 -0.021 0.000 2.124 111 Q HA -0.224 4.117 4.340 0.000 0.000 0.202 111 Q C 1.576 177.594 176.000 0.029 0.000 0.977 111 Q CA 1.355 57.165 55.803 0.012 0.000 0.850 111 Q CB -0.210 28.535 28.738 0.012 0.000 0.901 111 Q HN 0.433 nan 8.270 nan 0.000 0.429 112 E N 0.689 120.870 120.200 -0.031 0.000 2.204 112 E HA -0.086 4.265 4.350 0.000 0.000 0.194 112 E C 2.079 178.639 176.600 -0.067 0.000 0.989 112 E CA 0.646 57.020 56.400 -0.042 0.000 0.824 112 E CB 0.052 29.715 29.700 -0.063 0.000 0.756 112 E HN 0.471 nan 8.360 nan 0.000 0.477 113 I N 0.143 120.645 120.570 -0.113 0.000 2.339 113 I HA -0.198 3.973 4.170 0.000 0.000 0.245 113 I C 2.414 178.510 176.117 -0.036 0.000 1.096 113 I CA 0.653 61.883 61.300 -0.117 0.000 1.408 113 I CB -1.403 36.480 38.000 -0.195 0.000 1.092 113 I HN 0.078 nan 8.210 nan 0.000 0.423 114 Y N 2.504 122.749 120.300 -0.091 0.000 2.069 114 Y HA -0.367 4.183 4.550 0.000 0.000 0.278 114 Y C 2.488 178.358 175.900 -0.050 0.000 1.175 114 Y CA 2.547 60.612 58.100 -0.060 0.000 1.134 114 Y CB -0.767 37.664 38.460 -0.048 0.000 0.965 114 Y HN 0.275 nan 8.280 nan 0.000 0.498 115 N N -0.709 117.987 118.700 -0.008 0.000 2.137 115 N HA -0.261 4.479 4.740 0.000 0.000 0.190 115 N C 2.104 177.520 175.510 -0.157 0.000 1.017 115 N CA 1.453 54.439 53.050 -0.106 0.000 0.859 115 N CB -0.406 38.096 38.487 0.026 0.000 1.002 115 N HN 0.471 nan 8.380 nan 0.000 0.428 116 S N 0.159 115.789 115.700 -0.116 0.000 2.343 116 S HA -0.099 4.371 4.470 0.000 0.000 0.212 116 S C 1.663 176.185 174.600 -0.132 0.000 1.033 116 S CA 1.311 59.448 58.200 -0.104 0.000 1.004 116 S CB -0.771 62.379 63.200 -0.082 0.000 0.977 116 S HN 0.423 nan 8.310 nan 0.000 0.427 117 N N 1.115 119.735 118.700 -0.133 0.000 2.073 117 N HA -0.268 4.472 4.740 0.000 0.000 0.199 117 N C 1.780 177.180 175.510 -0.182 0.000 1.023 117 N CA 1.851 54.821 53.050 -0.132 0.000 0.880 117 N CB -0.494 37.928 38.487 -0.109 0.000 1.052 117 N HN 0.591 nan 8.380 nan 0.000 0.449 118 N N 0.536 119.047 118.700 -0.315 0.000 2.205 118 N HA -0.224 4.516 4.740 0.000 0.000 0.186 118 N C 1.786 177.168 175.510 -0.214 0.000 1.015 118 N CA 1.031 53.868 53.050 -0.356 0.000 0.862 118 N CB 0.024 38.094 38.487 -0.695 0.000 0.986 118 N HN 0.214 nan 8.380 nan 0.000 0.429 119 Q N 1.027 120.722 119.800 -0.174 0.000 2.020 119 Q HA -0.027 4.313 4.340 0.000 0.000 0.198 119 Q C 1.592 177.542 176.000 -0.084 0.000 0.974 119 Q CA 1.676 57.413 55.803 -0.109 0.000 0.829 119 Q CB -0.110 28.576 28.738 -0.087 0.000 0.894 119 Q HN 0.255 nan 8.270 nan 0.000 0.433 120 K N 0.091 120.443 120.400 -0.081 0.000 2.063 120 K HA -0.100 4.220 4.320 0.000 0.000 0.208 120 K C 2.058 178.623 176.600 -0.058 0.000 1.048 120 K CA 1.419 57.670 56.287 -0.060 0.000 0.928 120 K CB -0.342 32.124 32.500 -0.056 0.000 0.713 120 K HN 0.298 nan 8.250 nan 0.000 0.442 121 I N 1.126 121.653 120.570 -0.072 0.000 3.010 121 I HA -0.186 3.984 4.170 0.000 0.000 0.271 121 I C 1.339 177.424 176.117 -0.055 0.000 1.293 121 I CA 0.640 61.902 61.300 -0.063 0.000 1.452 121 I CB 0.264 38.218 38.000 -0.077 0.000 1.082 121 I HN -0.053 nan 8.210 nan 0.000 0.484 122 V N 0.569 120.449 119.914 -0.057 0.000 3.235 122 V HA -0.068 4.052 4.120 0.000 0.000 0.259 122 V C 1.416 177.489 176.094 -0.034 0.000 1.133 122 V CA 1.237 63.511 62.300 -0.044 0.000 1.128 122 V CB -0.452 31.343 31.823 -0.047 0.000 0.757 122 V HN 0.473 nan 8.190 nan 0.000 0.469 123 N N -0.355 118.324 118.700 -0.035 0.000 2.415 123 N HA 0.038 4.778 4.740 0.000 0.000 0.174 123 N C 1.419 176.915 175.510 -0.024 0.000 1.048 123 N CA 0.188 53.221 53.050 -0.028 0.000 0.895 123 N CB 0.058 38.529 38.487 -0.028 0.000 1.036 123 N HN 0.288 nan 8.380 nan 0.000 0.449 124 L N 1.380 122.587 121.223 -0.027 0.000 2.093 124 L HA 0.006 4.346 4.340 0.000 0.000 0.208 124 L C 1.707 178.565 176.870 -0.020 0.000 1.085 124 L CA 1.652 56.478 54.840 -0.023 0.000 0.755 124 L CB -0.101 41.943 42.059 -0.025 0.000 0.904 124 L HN 0.000 nan 8.230 nan 0.000 0.435 125 K N -0.571 119.816 120.400 -0.022 0.000 2.057 125 K HA -0.238 4.082 4.320 0.000 0.000 0.207 125 K C 2.014 178.605 176.600 -0.016 0.000 1.049 125 K CA 1.523 57.799 56.287 -0.019 0.000 0.931 125 K CB -0.120 32.368 32.500 -0.020 0.000 0.714 125 K HN 0.319 nan 8.250 nan 0.000 0.440 126 E N 1.703 121.893 120.200 -0.017 0.000 2.110 126 E HA -0.195 4.155 4.350 0.000 0.000 0.193 126 E C 1.782 178.374 176.600 -0.013 0.000 0.988 126 E CA 1.613 58.004 56.400 -0.015 0.000 0.804 126 E CB 0.033 29.723 29.700 -0.016 0.000 0.745 126 E HN 0.087 nan 8.360 nan 0.000 0.458 127 K N -0.344 120.048 120.400 -0.014 0.000 2.155 127 K HA -0.001 4.319 4.320 0.000 0.000 0.203 127 K C 1.987 178.580 176.600 -0.012 0.000 1.052 127 K CA 0.910 57.190 56.287 -0.013 0.000 0.948 127 K CB 0.023 32.515 32.500 -0.013 0.000 0.728 127 K HN 0.093 nan 8.250 nan 0.000 0.448 128 V N 1.204 121.111 119.914 -0.012 0.000 2.594 128 V HA -0.226 3.894 4.120 0.000 0.000 0.253 128 V C 2.215 178.303 176.094 -0.010 0.000 1.069 128 V CA 1.856 64.149 62.300 -0.011 0.000 1.082 128 V CB -0.263 31.553 31.823 -0.011 0.000 0.680 128 V HN 0.406 nan 8.190 nan 0.000 0.469 129 A N -1.280 121.534 122.820 -0.010 0.000 1.873 129 A HA -0.268 4.052 4.320 0.000 0.000 0.215 129 A C 2.128 179.707 177.584 -0.009 0.000 1.186 129 A CA 1.750 53.781 52.037 -0.009 0.000 0.616 129 A CB -0.465 18.530 19.000 -0.010 0.000 0.823 129 A HN 0.570 nan 8.150 nan 0.000 0.442 130 Q N -1.291 118.504 119.800 -0.009 0.000 2.291 130 Q HA -0.096 4.244 4.340 0.000 0.000 0.205 130 Q C 1.952 177.947 176.000 -0.008 0.000 0.970 130 Q CA 1.125 56.923 55.803 -0.009 0.000 0.876 130 Q CB -0.158 28.575 28.738 -0.009 0.000 0.935 130 Q HN 0.617 nan 8.270 nan 0.000 0.455 131 L N 0.628 121.846 121.223 -0.008 0.000 2.068 131 L HA -0.123 4.217 4.340 0.000 0.000 0.204 131 L C 2.190 179.055 176.870 -0.008 0.000 1.076 131 L CA 1.733 56.569 54.840 -0.008 0.000 0.753 131 L CB -0.337 41.717 42.059 -0.008 0.000 0.910 131 L HN 0.135 nan 8.230 nan 0.000 0.439 132 E N -0.163 120.032 120.200 -0.008 0.000 2.114 132 E HA -0.321 4.029 4.350 0.000 0.000 0.199 132 E C 2.006 178.602 176.600 -0.007 0.000 1.008 132 E CA 1.446 57.842 56.400 -0.007 0.000 0.810 132 E CB -0.246 29.450 29.700 -0.007 0.000 0.739 132 E HN 0.610 nan 8.360 nan 0.000 0.456 133 A N 0.343 123.159 122.820 -0.007 0.000 2.131 133 A HA -0.188 4.132 4.320 0.000 0.000 0.220 133 A C 1.825 179.405 177.584 -0.007 0.000 1.158 133 A CA 1.423 53.456 52.037 -0.007 0.000 0.665 133 A CB -0.171 18.825 19.000 -0.007 0.000 0.795 133 A HN 0.307 nan 8.150 nan 0.000 0.460 134 Q N -1.782 118.014 119.800 -0.007 0.000 2.319 134 Q HA 0.126 4.466 4.340 0.000 0.000 0.209 134 Q C 0.787 176.782 176.000 -0.007 0.000 0.884 134 Q CA 0.415 56.213 55.803 -0.007 0.000 0.938 134 Q CB -0.232 28.502 28.738 -0.008 0.000 1.098 134 Q HN 0.641 nan 8.270 nan 0.000 0.517 135 C N 1.856 121.152 119.300 -0.007 0.000 2.470 135 C HA 0.291 4.751 4.460 0.000 0.000 0.311 135 C C 1.687 176.673 174.990 -0.007 0.000 1.387 135 C CA -0.477 58.537 59.018 -0.007 0.000 1.783 135 C CB -0.374 27.362 27.740 -0.007 0.000 2.416 135 C HN 0.321 nan 8.230 nan 0.000 0.558 136 Q N 1.517 121.313 119.800 -0.007 0.000 2.159 136 Q HA 0.057 4.397 4.340 0.000 0.000 0.194 136 Q C 0.996 176.992 176.000 -0.007 0.000 0.968 136 Q CA 0.885 56.685 55.803 -0.006 0.000 0.837 136 Q CB -0.279 28.456 28.738 -0.006 0.000 0.920 136 Q HN 0.729 nan 8.270 nan 0.000 0.485 137 E N 3.083 123.279 120.200 -0.007 0.000 2.390 137 E HA 0.279 4.629 4.350 0.000 0.000 0.261 137 E C -2.003 174.592 176.600 -0.009 0.000 1.076 137 E CA -1.388 55.007 56.400 -0.008 0.000 0.905 137 E CB 0.078 29.772 29.700 -0.009 0.000 0.984 137 E HN 0.060 nan 8.360 nan 0.000 0.427 138 P HA 0.274 nan 4.420 nan 0.000 0.288 138 P C -0.512 176.781 177.300 -0.011 0.000 1.297 138 P CA -0.840 62.254 63.100 -0.009 0.000 0.864 138 P CB 0.785 32.480 31.700 -0.008 0.000 1.237 139 C N 0.602 119.895 119.300 -0.012 0.000 2.502 139 C HA 0.022 4.482 4.460 0.000 0.000 0.404 139 C C 1.152 176.132 174.990 -0.016 0.000 1.409 139 C CA 0.167 59.176 59.018 -0.014 0.000 1.648 139 C CB -1.706 26.025 27.740 -0.014 0.000 2.571 139 C HN 0.466 nan 8.230 nan 0.000 0.601 140 K N 2.293 122.682 120.400 -0.019 0.000 2.416 140 K HA 0.093 4.413 4.320 0.000 0.000 0.283 140 K C 0.113 176.698 176.600 -0.025 0.000 1.037 140 K CA 0.352 56.626 56.287 -0.023 0.000 0.995 140 K CB 0.219 32.705 32.500 -0.024 0.000 0.938 140 K HN 0.602 nan 8.250 nan 0.000 0.475 141 D N 1.968 122.351 120.400 -0.028 0.000 2.312 141 D HA -0.007 4.633 4.640 0.000 0.000 0.252 141 D C 0.557 176.834 176.300 -0.038 0.000 1.150 141 D CA 0.006 53.988 54.000 -0.031 0.000 0.870 141 D CB 1.217 41.999 40.800 -0.030 0.000 1.153 141 D HN 0.678 nan 8.370 nan 0.000 0.457 142 T N -0.291 114.241 114.554 -0.037 0.000 3.098 142 T HA -0.034 4.316 4.350 0.000 0.000 0.266 142 T C 1.000 175.672 174.700 -0.047 0.000 1.145 142 T CA 0.136 62.212 62.100 -0.039 0.000 1.092 142 T CB -0.397 68.450 68.868 -0.035 0.000 0.908 142 T HN 0.200 nan 8.240 nan 0.000 0.526 143 V N -0.619 119.265 119.914 -0.050 0.000 2.293 143 V HA 0.554 4.674 4.120 0.000 0.000 0.275 143 V C -0.735 175.319 176.094 -0.066 0.000 1.021 143 V CA -1.009 61.258 62.300 -0.057 0.000 0.815 143 V CB 0.867 32.657 31.823 -0.054 0.000 1.025 143 V HN 0.262 nan 8.190 nan 0.000 0.448 144 Q N 4.341 124.086 119.800 -0.091 0.000 2.316 144 Q HA 0.623 4.963 4.340 0.000 0.000 0.264 144 Q C -0.745 175.162 176.000 -0.155 0.000 0.987 144 Q CA -0.720 55.007 55.803 -0.127 0.000 0.852 144 Q CB 2.952 31.588 28.738 -0.171 0.000 1.287 144 Q HN 0.809 nan 8.270 nan 0.000 0.448 145 I N 2.751 123.247 120.570 -0.124 0.000 2.472 145 I HA 0.132 4.302 4.170 0.000 0.000 0.290 145 I C 0.057 176.089 176.117 -0.142 0.000 1.016 145 I CA -0.474 60.757 61.300 -0.115 0.000 1.348 145 I CB 0.630 38.564 38.000 -0.111 0.000 1.417 145 I HN 0.578 nan 8.210 nan 0.000 0.521 146 H N 3.504 122.370 119.070 -0.340 0.000 2.597 146 H HA 0.092 4.648 4.556 0.000 0.000 0.370 146 H C 0.201 175.468 175.328 -0.102 0.000 1.281 146 H CA -0.260 55.609 56.048 -0.298 0.000 1.422 146 H CB 0.600 29.976 29.762 -0.643 0.000 1.524 146 H HN 0.467 nan 8.280 nan 0.000 0.607 147 D N -0.007 120.441 120.400 0.081 0.000 2.201 147 D HA 0.031 4.672 4.640 0.000 0.000 0.209 147 D C 0.607 176.990 176.300 0.137 0.000 0.961 147 D CA 0.556 54.613 54.000 0.094 0.000 0.861 147 D CB 0.178 41.011 40.800 0.055 0.000 0.997 147 D HN 0.349 nan 8.370 nan 0.000 0.486 148 I N 0.952 121.624 120.570 0.170 0.000 2.754 148 I HA 0.062 4.232 4.170 0.000 0.000 0.285 148 I C 0.454 176.694 176.117 0.206 0.000 1.166 148 I CA 0.537 61.939 61.300 0.170 0.000 1.417 148 I CB 0.776 38.878 38.000 0.170 0.000 1.382 148 I HN -0.183 nan 8.210 nan 0.000 0.588 149 T N 3.145 117.782 114.554 0.138 0.000 2.906 149 T HA 0.706 5.056 4.350 0.000 0.000 0.295 149 T C 0.032 174.765 174.700 0.056 0.000 1.075 149 T CA -0.476 61.695 62.100 0.119 0.000 1.005 149 T CB 2.211 71.145 68.868 0.110 0.000 1.136 149 T HN 0.937 nan 8.240 nan 0.000 0.498 150 G N 0.401 109.216 108.800 0.025 0.000 2.846 150 G HA2 0.408 4.368 3.960 0.000 0.000 0.299 150 G HA3 0.408 4.368 3.960 0.000 0.000 0.299 150 G C 0.087 174.979 174.900 -0.012 0.000 1.242 150 G CA -0.626 44.473 45.100 -0.002 0.000 0.800 150 G HN 0.551 nan 8.290 nan 0.000 0.538 151 K N -0.202 120.190 120.400 -0.014 0.000 2.167 151 K HA 0.145 4.465 4.320 0.000 0.000 0.203 151 K C 0.017 176.611 176.600 -0.011 0.000 1.052 151 K CA 1.421 57.706 56.287 -0.004 0.000 0.956 151 K CB 0.042 32.550 32.500 0.014 0.000 0.735 151 K HN 0.629 nan 8.250 nan 0.000 0.451 152 D N -2.438 117.944 120.400 -0.030 0.000 2.692 152 D HA 0.053 4.693 4.640 0.000 0.000 0.303 152 D C 0.618 176.850 176.300 -0.113 0.000 1.278 152 D CA -0.770 53.205 54.000 -0.042 0.000 0.852 152 D CB 0.240 41.077 40.800 0.061 0.000 1.375 152 D HN -0.158 nan 8.370 nan 0.000 0.453 153 c N -0.685 117.824 118.600 -0.151 0.000 2.403 153 c HA -0.127 4.443 4.570 0.000 0.000 0.279 153 c C 2.372 176.319 174.090 -0.238 0.000 1.269 153 c CA 1.257 57.433 56.329 -0.255 0.000 1.774 153 c CB -1.094 41.266 42.510 -0.250 0.000 1.993 153 c HN 0.626 nan 8.230 nan 0.000 0.496 154 Q N 1.570 121.255 119.800 -0.193 0.000 1.990 154 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 154 Q C 1.796 177.703 176.000 -0.155 0.000 0.980 154 Q CA 2.046 57.728 55.803 -0.200 0.000 0.832 154 Q CB -0.698 27.908 28.738 -0.220 0.000 0.897 154 Q HN 0.600 nan 8.270 nan 0.000 0.427 155 D N -0.480 119.848 120.400 -0.120 0.000 2.133 155 D HA -0.160 4.480 4.640 0.000 0.000 0.195 155 D C 1.827 178.074 176.300 -0.087 0.000 0.997 155 D CA 1.277 55.225 54.000 -0.088 0.000 0.840 155 D CB -0.240 40.525 40.800 -0.058 0.000 0.947 155 D HN 0.360 nan 8.370 nan 0.000 0.452 156 I N 0.588 121.090 120.570 -0.114 0.000 2.053 156 I HA -0.397 3.773 4.170 0.000 0.000 0.236 156 I C 2.512 178.559 176.117 -0.117 0.000 1.038 156 I CA 1.609 62.834 61.300 -0.125 0.000 1.304 156 I CB -0.529 37.311 38.000 -0.267 0.000 1.023 156 I HN 0.057 nan 8.210 nan 0.000 0.395 157 A N 0.928 123.650 122.820 -0.162 0.000 1.903 157 A HA -0.281 4.039 4.320 0.000 0.000 0.219 157 A C 1.941 179.474 177.584 -0.085 0.000 1.191 157 A CA 2.488 54.448 52.037 -0.129 0.000 0.638 157 A CB -0.941 17.966 19.000 -0.155 0.000 0.823 157 A HN 0.536 nan 8.150 nan 0.000 0.451 158 N N -0.274 118.373 118.700 -0.089 0.000 2.443 158 N HA -0.087 4.653 4.740 0.000 0.000 0.184 158 N C 1.465 176.948 175.510 -0.045 0.000 1.037 158 N CA 1.310 54.319 53.050 -0.068 0.000 0.896 158 N CB -0.238 38.204 38.487 -0.075 0.000 0.959 158 N HN 0.633 nan 8.380 nan 0.000 0.442 159 K N -1.001 119.375 120.400 -0.039 0.000 2.137 159 K HA 0.120 4.440 4.320 0.000 0.000 0.202 159 K C 1.369 177.967 176.600 -0.004 0.000 1.052 159 K CA 1.099 57.376 56.287 -0.016 0.000 0.961 159 K CB 0.364 32.860 32.500 -0.006 0.000 0.741 159 K HN 0.272 nan 8.250 nan 0.000 0.452 160 G N -0.363 108.434 108.800 -0.005 0.000 4.044 160 G HA2 0.037 3.997 3.960 0.000 0.000 0.189 160 G HA3 0.037 3.997 3.960 0.000 0.000 0.189 160 G C -0.181 174.733 174.900 0.024 0.000 0.838 160 G CA -0.060 45.047 45.100 0.012 0.000 0.876 160 G HN 0.323 nan 8.290 nan 0.000 0.419 161 A N 0.511 123.350 122.820 0.031 0.000 2.555 161 A HA 0.576 4.896 4.320 0.000 0.000 0.233 161 A C 0.993 178.599 177.584 0.037 0.000 1.060 161 A CA 1.372 53.453 52.037 0.073 0.000 0.759 161 A CB 0.317 19.359 19.000 0.071 0.000 0.995 161 A HN 0.365 nan 8.150 nan 0.000 0.506 162 K N -0.157 120.291 120.400 0.081 0.000 2.548 162 K HA 0.092 4.412 4.320 0.000 0.000 0.209 162 K C 0.186 176.835 176.600 0.081 0.000 1.420 162 K CA 0.032 56.353 56.287 0.057 0.000 0.985 162 K CB 0.434 32.964 32.500 0.050 0.000 1.249 162 K HN 0.810 nan 8.250 nan 0.000 0.557 163 Q N 1.812 121.696 119.800 0.140 0.000 2.286 163 Q HA 0.225 4.565 4.340 0.000 0.000 0.257 163 Q C -0.518 175.586 176.000 0.174 0.000 0.941 163 Q CA -0.095 55.806 55.803 0.165 0.000 0.912 163 Q CB 1.564 30.443 28.738 0.235 0.000 1.192 163 Q HN 0.059 nan 8.270 nan 0.000 0.410 164 S N 0.747 116.534 115.700 0.145 0.000 2.563 164 S HA 0.407 4.877 4.470 0.000 0.000 0.269 164 S C 0.439 175.219 174.600 0.301 0.000 1.364 164 S CA 0.280 58.588 58.200 0.179 0.000 1.010 164 S CB 0.608 63.924 63.200 0.193 0.000 0.877 164 S HN 0.904 nan 8.310 nan 0.000 0.549 165 G N -0.200 108.879 108.800 0.466 0.000 2.339 165 G HA2 0.271 4.231 3.960 0.000 0.000 0.275 165 G HA3 0.271 4.231 3.960 0.000 0.000 0.275 165 G C -2.108 173.064 174.900 0.454 0.000 1.323 165 G CA -1.118 44.231 45.100 0.415 0.000 0.927 165 G HN 0.603 nan 8.290 nan 0.000 0.486 166 L N 0.012 121.306 121.223 0.118 0.000 2.325 166 L HA 0.845 5.185 4.340 0.000 0.000 0.279 166 L C -0.587 176.166 176.870 -0.195 0.000 1.054 166 L CA -0.544 54.334 54.840 0.064 0.000 0.804 166 L CB 1.033 43.054 42.059 -0.064 0.000 1.200 166 L HN 0.581 nan 8.230 nan 0.000 0.436 167 Y N 0.818 120.992 120.300 -0.210 0.000 2.609 167 Y HA 0.537 5.087 4.550 0.000 0.000 0.336 167 Y C -0.793 174.911 175.900 -0.327 0.000 1.129 167 Y CA -1.006 56.960 58.100 -0.225 0.000 1.040 167 Y CB 1.516 39.880 38.460 -0.161 0.000 1.310 167 Y HN 0.261 nan 8.280 nan 0.000 0.460 168 F N 3.082 123.086 119.950 0.091 0.000 2.399 168 F HA 0.729 5.256 4.527 0.000 0.000 0.334 168 F C 0.023 175.777 175.800 -0.077 0.000 1.097 168 F CA -0.795 57.188 58.000 -0.028 0.000 1.076 168 F CB 1.206 40.202 39.000 -0.006 0.000 1.162 168 F HN 0.259 nan 8.300 nan 0.000 0.495 169 I N 0.309 120.886 120.570 0.011 0.000 2.802 169 I HA 0.555 4.725 4.170 0.000 0.000 0.298 169 I C -1.381 174.659 176.117 -0.128 0.000 1.176 169 I CA -0.981 60.253 61.300 -0.110 0.000 1.025 169 I CB 2.387 40.243 38.000 -0.241 0.000 1.243 169 I HN 0.480 nan 8.210 nan 0.000 0.424 170 K N 5.312 125.686 120.400 -0.043 0.000 2.664 170 K HA 0.547 4.867 4.320 0.000 0.000 0.234 170 K C -2.802 173.812 176.600 0.024 0.000 0.980 170 K CA -1.477 54.818 56.287 0.013 0.000 0.996 170 K CB 1.665 34.181 32.500 0.026 0.000 1.190 170 K HN 0.382 nan 8.250 nan 0.000 0.479 171 P HA -0.041 nan 4.420 nan 0.000 0.270 171 P C 0.655 177.981 177.300 0.042 0.000 1.223 171 P CA -0.490 62.637 63.100 0.046 0.000 0.785 171 P CB 0.656 32.392 31.700 0.060 0.000 0.923 172 L N 2.087 123.328 121.223 0.031 0.000 2.017 172 L HA -0.155 4.185 4.340 0.000 0.000 0.208 172 L C 1.648 178.534 176.870 0.026 0.000 1.073 172 L CA 2.082 56.937 54.840 0.025 0.000 0.745 172 L CB -0.789 41.282 42.059 0.020 0.000 0.894 172 L HN 0.323 nan 8.230 nan 0.000 0.432 173 K N -0.778 119.636 120.400 0.023 0.000 2.404 173 K HA 0.271 4.591 4.320 0.000 0.000 0.194 173 K C 0.434 177.058 176.600 0.039 0.000 1.023 173 K CA 0.107 56.409 56.287 0.025 0.000 1.094 173 K CB 0.132 32.641 32.500 0.014 0.000 0.841 173 K HN 0.281 nan 8.250 nan 0.000 0.523 174 A N 1.114 123.967 122.820 0.055 0.000 2.354 174 A HA 0.158 4.479 4.320 0.000 0.000 0.269 174 A C 0.593 178.220 177.584 0.073 0.000 1.109 174 A CA -0.546 51.540 52.037 0.082 0.000 0.800 174 A CB 0.424 19.508 19.000 0.141 0.000 1.045 174 A HN 0.103 nan 8.150 nan 0.000 0.489 175 N N 0.235 118.976 118.700 0.070 0.000 2.092 175 N HA -0.064 4.676 4.740 0.000 0.000 0.189 175 N C 0.737 176.283 175.510 0.060 0.000 1.040 175 N CA 1.092 54.175 53.050 0.054 0.000 0.845 175 N CB 0.026 38.540 38.487 0.045 0.000 1.017 175 N HN 0.832 nan 8.380 nan 0.000 0.426 176 Q N 0.401 120.250 119.800 0.082 0.000 2.241 176 Q HA 0.179 4.519 4.340 0.000 0.000 0.262 176 Q C -0.563 175.537 176.000 0.167 0.000 1.014 176 Q CA -0.763 55.093 55.803 0.089 0.000 0.885 176 Q CB 1.616 30.401 28.738 0.078 0.000 1.311 176 Q HN 0.206 nan 8.270 nan 0.000 0.461 177 Q N 1.015 120.895 119.800 0.133 0.000 2.237 177 Q HA 0.556 4.896 4.340 0.000 0.000 0.219 177 Q C -0.945 175.282 176.000 0.379 0.000 0.999 177 Q CA -0.574 55.337 55.803 0.180 0.000 0.959 177 Q CB 0.866 29.614 28.738 0.017 0.000 1.173 177 Q HN 0.525 nan 8.270 nan 0.000 0.527 178 F N -2.507 117.572 119.950 0.215 0.000 2.741 178 F HA 0.540 5.067 4.527 0.000 0.000 0.311 178 F C -2.065 173.923 175.800 0.314 0.000 1.149 178 F CA -1.583 56.584 58.000 0.278 0.000 0.930 178 F CB 0.883 39.959 39.000 0.127 0.000 1.312 178 F HN 0.520 nan 8.300 nan 0.000 0.450 179 L N 3.173 124.556 121.223 0.267 0.000 2.350 179 L HA 0.811 5.151 4.340 0.000 0.000 0.275 179 L C -0.615 176.212 176.870 -0.072 0.000 1.099 179 L CA -0.494 54.259 54.840 -0.145 0.000 0.808 179 L CB 1.553 43.436 42.059 -0.293 0.000 1.149 179 L HN 0.795 nan 8.230 nan 0.000 0.442 180 V N 1.927 121.758 119.914 -0.140 0.000 2.971 180 V HA 0.418 4.539 4.120 0.000 0.000 0.309 180 V C -1.326 174.795 176.094 0.045 0.000 1.130 180 V CA -0.952 61.318 62.300 -0.049 0.000 0.964 180 V CB 1.392 33.154 31.823 -0.101 0.000 1.029 180 V HN 0.656 nan 8.190 nan 0.000 0.427 181 Y N 3.409 123.678 120.300 -0.052 0.000 2.535 181 Y HA 0.670 5.220 4.550 0.000 0.000 0.349 181 Y C 0.152 176.085 175.900 0.056 0.000 0.992 181 Y CA -1.334 56.775 58.100 0.016 0.000 1.248 181 Y CB 0.053 38.535 38.460 0.038 0.000 1.124 181 Y HN 0.946 nan 8.280 nan 0.000 0.520 182 c N 4.964 123.467 118.600 -0.162 0.000 2.443 182 c HA 0.398 4.968 4.570 0.000 0.000 0.369 182 c C 0.201 173.972 174.090 -0.531 0.000 1.241 182 c CA -0.661 55.446 56.329 -0.370 0.000 2.413 182 c CB 0.613 42.834 42.510 -0.481 0.000 2.451 182 c HN 0.820 nan 8.230 nan 0.000 0.595 183 E N 1.930 121.915 120.200 -0.359 0.000 2.325 183 E HA 0.476 4.826 4.350 0.000 0.000 0.248 183 E C -1.228 175.349 176.600 -0.038 0.000 0.912 183 E CA -0.140 56.126 56.400 -0.223 0.000 0.782 183 E CB 0.619 30.180 29.700 -0.233 0.000 1.264 183 E HN 0.603 nan 8.360 nan 0.000 0.417 184 I N 3.363 123.909 120.570 -0.039 0.000 2.498 184 I HA 0.307 4.477 4.170 0.000 0.000 0.301 184 I C 0.023 176.157 176.117 0.028 0.000 0.984 184 I CA -0.740 60.549 61.300 -0.018 0.000 1.204 184 I CB 1.328 39.294 38.000 -0.058 0.000 1.362 184 I HN 0.533 nan 8.210 nan 0.000 0.471 185 D N 2.924 123.345 120.400 0.036 0.000 2.553 185 D HA 0.261 4.901 4.640 0.000 0.000 0.249 185 D C 0.862 177.171 176.300 0.015 0.000 1.062 185 D CA -0.723 53.298 54.000 0.035 0.000 1.085 185 D CB 0.798 41.635 40.800 0.062 0.000 1.350 185 D HN 0.556 nan 8.370 nan 0.000 0.575 186 G N -0.968 107.840 108.800 0.012 0.000 2.471 186 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 186 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 186 G C 1.085 175.982 174.900 -0.005 0.000 1.125 186 G CA 1.064 46.166 45.100 0.004 0.000 0.775 186 G HN 0.496 nan 8.290 nan 0.000 0.548 187 S N -0.993 114.703 115.700 -0.007 0.000 2.528 187 S HA 0.384 4.855 4.470 0.000 0.000 0.219 187 S C 1.617 176.195 174.600 -0.038 0.000 0.985 187 S CA 0.817 59.005 58.200 -0.020 0.000 0.914 187 S CB 0.237 63.427 63.200 -0.017 0.000 0.776 187 S HN 1.419 nan 8.310 nan 0.000 0.526 188 G N 1.588 110.363 108.800 -0.041 0.000 2.145 188 G HA2 -0.160 3.800 3.960 0.000 0.000 0.176 188 G HA3 -0.160 3.800 3.960 0.000 0.000 0.176 188 G C -0.650 174.183 174.900 -0.112 0.000 1.013 188 G CA -0.555 44.505 45.100 -0.067 0.000 0.689 188 G HN 0.426 nan 8.290 nan 0.000 0.506 189 N N 0.589 119.219 118.700 -0.116 0.000 2.419 189 N HA 0.569 5.309 4.740 0.000 0.000 0.277 189 N C 0.408 175.751 175.510 -0.278 0.000 1.006 189 N CA 0.389 53.299 53.050 -0.233 0.000 0.923 189 N CB 1.735 40.085 38.487 -0.228 0.000 1.140 189 N HN 0.469 nan 8.380 nan 0.000 0.488 190 G N 1.597 110.171 108.800 -0.377 0.000 2.741 190 G HA2 0.286 4.246 3.960 0.000 0.000 0.336 190 G HA3 0.286 4.246 3.960 0.000 0.000 0.336 190 G C -0.832 173.860 174.900 -0.346 0.000 1.022 190 G CA -0.578 44.337 45.100 -0.308 0.000 1.193 190 G HN 0.470 nan 8.290 nan 0.000 0.455 191 W N 2.245 123.442 121.300 -0.172 0.000 2.358 191 W HA 0.357 5.017 4.660 0.000 0.000 0.307 191 W C 0.482 176.890 176.519 -0.185 0.000 1.203 191 W CA -0.489 56.763 57.345 -0.154 0.000 1.279 191 W CB 1.149 30.508 29.460 -0.168 0.000 1.264 191 W HN 0.207 nan 8.180 nan 0.000 0.474 192 T N 3.638 118.256 114.554 0.107 0.000 2.729 192 T HA 0.252 4.603 4.350 0.000 0.000 0.296 192 T C 0.086 174.852 174.700 0.109 0.000 0.928 192 T CA -0.555 61.579 62.100 0.056 0.000 1.045 192 T CB 0.493 69.407 68.868 0.077 0.000 0.902 192 T HN 0.040 nan 8.240 nan 0.000 0.500 193 V N 5.502 125.451 119.914 0.058 0.000 2.498 193 V HA 0.240 4.360 4.120 0.000 0.000 0.279 193 V C 0.696 176.915 176.094 0.210 0.000 1.048 193 V CA -0.262 62.078 62.300 0.066 0.000 0.967 193 V CB 0.387 32.265 31.823 0.092 0.000 0.988 193 V HN 0.974 nan 8.190 nan 0.000 0.473 194 F N 1.424 121.361 119.950 -0.021 0.000 2.720 194 F HA 0.491 5.018 4.527 0.000 0.000 0.301 194 F C 0.451 176.043 175.800 -0.346 0.000 1.103 194 F CA -0.039 57.886 58.000 -0.125 0.000 1.291 194 F CB 0.386 39.220 39.000 -0.277 0.000 1.086 194 F HN 0.450 nan 8.300 nan 0.000 0.592 195 Q N 2.011 121.308 119.800 -0.837 0.000 2.352 195 Q HA 0.375 4.715 4.340 0.000 0.000 0.270 195 Q C -1.972 173.610 176.000 -0.696 0.000 1.006 195 Q CA -0.501 54.867 55.803 -0.725 0.000 0.880 195 Q CB 2.927 31.465 28.738 -0.333 0.000 1.392 195 Q HN 0.493 nan 8.270 nan 0.000 0.401 196 K N 2.267 122.234 120.400 -0.721 0.000 2.508 196 K HA 0.683 5.003 4.320 0.000 0.000 0.260 196 K C -1.307 175.157 176.600 -0.227 0.000 0.949 196 K CA -0.581 55.450 56.287 -0.426 0.000 0.834 196 K CB 1.586 33.871 32.500 -0.358 0.000 1.365 196 K HN 0.514 nan 8.250 nan 0.000 0.437 197 R N 2.794 123.213 120.500 -0.135 0.000 2.867 197 R HA 0.553 4.893 4.340 0.000 0.000 0.268 197 R C 0.061 176.375 176.300 0.024 0.000 1.014 197 R CA -0.655 55.438 56.100 -0.013 0.000 0.946 197 R CB 1.166 31.444 30.300 -0.038 0.000 1.208 197 R HN 0.841 nan 8.270 nan 0.000 0.477 198 L N -2.806 118.471 121.223 0.090 0.000 1.791 198 L HA 0.292 4.632 4.340 0.000 0.000 0.194 198 L C 0.723 177.598 176.870 0.009 0.000 1.229 198 L CA 0.073 54.946 54.840 0.055 0.000 1.234 198 L CB -0.071 41.985 42.059 -0.005 0.000 2.550 198 L HN 0.500 nan 8.230 nan 0.000 0.511 199 D N 0.394 120.667 120.400 -0.212 0.000 2.422 199 D HA 0.327 4.967 4.640 0.000 0.000 0.218 199 D C 1.552 177.231 176.300 -1.035 0.000 1.047 199 D CA 0.869 54.629 54.000 -0.400 0.000 0.885 199 D CB 0.693 41.388 40.800 -0.176 0.000 1.035 199 D HN 0.558 nan 8.370 nan 0.000 0.502 200 G N 0.201 108.302 108.800 -1.165 0.000 2.130 200 G HA2 -0.316 3.644 3.960 0.000 0.000 0.216 200 G HA3 -0.316 3.644 3.960 0.000 0.000 0.216 200 G C 1.097 175.846 174.900 -0.252 0.000 0.999 200 G CA 0.819 45.397 45.100 -0.871 0.000 0.686 200 G HN 0.626 nan 8.290 nan 0.000 0.515 201 S N -1.165 114.445 115.700 -0.151 0.000 2.325 201 S HA 0.258 4.728 4.470 0.000 0.000 0.213 201 S C 1.337 175.952 174.600 0.026 0.000 1.031 201 S CA 1.044 59.219 58.200 -0.042 0.000 0.984 201 S CB -0.199 62.990 63.200 -0.018 0.000 0.939 201 S HN 1.036 nan 8.310 nan 0.000 0.438 202 V N 3.498 123.465 119.914 0.088 0.000 2.673 202 V HA 0.169 4.289 4.120 0.000 0.000 0.303 202 V C 0.089 176.226 176.094 0.073 0.000 1.046 202 V CA 0.028 62.375 62.300 0.078 0.000 1.126 202 V CB 0.469 32.340 31.823 0.080 0.000 0.934 202 V HN 0.517 nan 8.190 nan 0.000 0.487 203 D N 3.186 123.562 120.400 -0.040 0.000 2.336 203 D HA 0.217 4.857 4.640 0.000 0.000 0.249 203 D C 0.230 176.434 176.300 -0.160 0.000 1.213 203 D CA 0.001 53.971 54.000 -0.049 0.000 0.870 203 D CB 0.405 41.137 40.800 -0.113 0.000 1.076 203 D HN 0.395 nan 8.370 nan 0.000 0.483 204 F N 2.156 122.153 119.950 0.079 0.000 2.732 204 F HA 0.143 4.670 4.527 0.000 0.000 0.303 204 F C 1.720 177.560 175.800 0.067 0.000 1.110 204 F CA -0.125 57.968 58.000 0.154 0.000 1.355 204 F CB 0.330 39.499 39.000 0.282 0.000 1.081 204 F HN 0.179 nan 8.300 nan 0.000 0.565 205 K N 2.070 122.523 120.400 0.089 0.000 2.737 205 K HA 0.077 4.397 4.320 0.000 0.000 0.251 205 K C -0.227 176.357 176.600 -0.028 0.000 1.280 205 K CA 0.234 56.562 56.287 0.067 0.000 1.219 205 K CB -0.419 32.082 32.500 0.001 0.000 1.587 205 K HN 0.015 nan 8.250 nan 0.000 0.279 206 K N 0.953 121.335 120.400 -0.030 0.000 2.280 206 K HA 0.260 4.580 4.320 0.000 0.000 0.234 206 K C 0.272 177.066 176.600 0.324 0.000 1.028 206 K CA -0.766 55.426 56.287 -0.159 0.000 0.882 206 K CB 0.978 32.875 32.500 -1.005 0.000 1.194 206 K HN 0.405 nan 8.250 nan 0.000 0.458 207 N N -0.091 118.790 118.700 0.302 0.000 2.495 207 N HA 0.033 4.773 4.740 0.000 0.000 0.280 207 N C 1.083 176.756 175.510 0.272 0.000 1.168 207 N CA -0.449 52.806 53.050 0.342 0.000 0.978 207 N CB 0.731 39.430 38.487 0.353 0.000 1.191 207 N HN 0.646 nan 8.380 nan 0.000 0.497 208 W N 1.823 123.131 121.300 0.013 0.000 2.278 208 W HA -0.321 4.339 4.660 0.000 0.000 0.339 208 W C 1.280 177.883 176.519 0.140 0.000 1.348 208 W CA 1.714 59.113 57.345 0.090 0.000 1.289 208 W CB -0.297 29.144 29.460 -0.030 0.000 1.124 208 W HN 0.594 nan 8.180 nan 0.000 0.469 209 I N 1.015 121.745 120.570 0.267 0.000 2.142 209 I HA -0.347 3.823 4.170 0.000 0.000 0.240 209 I C 2.648 178.810 176.117 0.076 0.000 1.078 209 I CA 2.034 63.428 61.300 0.157 0.000 1.343 209 I CB -1.539 36.562 38.000 0.170 0.000 1.046 209 I HN 0.119 nan 8.210 nan 0.000 0.405 210 Q N -0.498 119.349 119.800 0.079 0.000 2.065 210 Q HA -0.301 4.039 4.340 0.000 0.000 0.213 210 Q C 2.401 178.489 176.000 0.146 0.000 1.012 210 Q CA 2.547 58.378 55.803 0.047 0.000 0.876 210 Q CB -0.570 28.087 28.738 -0.136 0.000 0.954 210 Q HN 0.547 nan 8.270 nan 0.000 0.413 211 Y N 0.509 120.866 120.300 0.093 0.000 2.315 211 Y HA -0.264 4.286 4.550 0.000 0.000 0.288 211 Y C 2.482 178.276 175.900 -0.176 0.000 1.154 211 Y CA 1.247 59.332 58.100 -0.024 0.000 1.229 211 Y CB 0.078 38.444 38.460 -0.156 0.000 0.980 211 Y HN 0.096 nan 8.280 nan 0.000 0.540 212 K N 0.312 120.633 120.400 -0.131 0.000 1.984 212 K HA -0.177 4.143 4.320 0.000 0.000 0.209 212 K C 1.762 178.286 176.600 -0.127 0.000 1.046 212 K CA 1.697 57.814 56.287 -0.284 0.000 0.934 212 K CB -0.006 32.392 32.500 -0.170 0.000 0.717 212 K HN 0.238 nan 8.250 nan 0.000 0.438 213 E N -0.226 119.960 120.200 -0.023 0.000 2.122 213 E HA 0.040 4.390 4.350 0.000 0.000 0.190 213 E C 0.542 177.152 176.600 0.015 0.000 0.977 213 E CA 0.878 57.264 56.400 -0.022 0.000 0.820 213 E CB 0.202 29.907 29.700 0.009 0.000 0.770 213 E HN 0.531 nan 8.360 nan 0.000 0.462 214 G N 1.669 110.550 108.800 0.136 0.000 3.067 214 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 214 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 214 G C -0.410 174.580 174.900 0.150 0.000 1.119 214 G CA -0.341 44.890 45.100 0.219 0.000 0.790 214 G HN 0.153 nan 8.290 nan 0.000 0.605 215 F N 1.172 121.160 119.950 0.064 0.000 2.525 215 F HA 0.950 5.477 4.527 0.000 0.000 0.346 215 F C 1.056 176.834 175.800 -0.036 0.000 1.072 215 F CA -0.428 57.524 58.000 -0.079 0.000 1.033 215 F CB 1.180 40.052 39.000 -0.213 0.000 1.324 215 F HN 2.273 nan 8.300 nan 0.000 0.491 216 G N 0.304 109.113 108.800 0.014 0.000 2.685 216 G HA2 0.029 3.989 3.960 0.000 0.000 0.387 216 G HA3 0.029 3.989 3.960 0.000 0.000 0.387 216 G C -1.920 172.813 174.900 -0.277 0.000 1.324 216 G CA -0.843 44.244 45.100 -0.021 0.000 0.878 216 G HN 1.163 nan 8.290 nan 0.000 0.527 217 H N -1.191 117.916 119.070 0.061 0.000 2.538 217 H HA 0.676 5.232 4.556 0.000 0.000 0.353 217 H C 0.460 175.699 175.328 -0.148 0.000 1.109 217 H CA -0.697 55.325 56.048 -0.042 0.000 1.192 217 H CB 1.449 31.202 29.762 -0.014 0.000 1.555 217 H HN 0.563 nan 8.280 nan 0.000 0.518 218 L N 2.004 123.128 121.223 -0.165 0.000 2.375 218 L HA 0.544 4.884 4.340 0.000 0.000 0.271 218 L C -0.066 176.702 176.870 -0.170 0.000 1.107 218 L CA -0.458 54.204 54.840 -0.296 0.000 0.806 218 L CB 1.084 42.951 42.059 -0.321 0.000 1.146 218 L HN 0.697 nan 8.230 nan 0.000 0.447 219 S N 0.187 115.732 115.700 -0.258 0.000 2.540 219 S HA 0.495 4.965 4.470 0.000 0.000 0.275 219 S C -2.352 172.027 174.600 -0.367 0.000 1.123 219 S CA -1.162 56.895 58.200 -0.238 0.000 0.907 219 S CB 2.169 65.268 63.200 -0.169 0.000 1.081 219 S HN 0.389 nan 8.310 nan 0.000 0.476 220 P HA 0.015 nan 4.420 nan 0.000 0.225 220 P C 1.276 178.534 177.300 -0.069 0.000 1.156 220 P CA 1.097 64.145 63.100 -0.087 0.000 0.787 220 P CB -0.374 31.325 31.700 -0.002 0.000 0.802 221 T N -5.138 109.345 114.554 -0.119 0.000 3.057 221 T HA 0.337 4.687 4.350 0.000 0.000 0.254 221 T C 1.213 175.840 174.700 -0.122 0.000 1.094 221 T CA 0.406 62.469 62.100 -0.061 0.000 1.088 221 T CB -0.971 67.873 68.868 -0.041 0.000 0.934 221 T HN 0.235 nan 8.240 nan 0.000 0.497 222 G N 2.074 110.651 108.800 -0.372 0.000 2.531 222 G HA2 -0.091 3.869 3.960 0.000 0.000 0.283 222 G HA3 -0.091 3.869 3.960 0.000 0.000 0.283 222 G C 0.079 174.917 174.900 -0.103 0.000 1.068 222 G CA -0.078 44.751 45.100 -0.452 0.000 1.273 222 G HN 1.130 nan 8.290 nan 0.000 0.532 223 T N -2.164 112.342 114.554 -0.080 0.000 4.152 223 T HA 0.549 4.899 4.350 0.000 0.000 0.237 223 T C -0.236 174.468 174.700 0.007 0.000 0.971 223 T CA 0.287 62.374 62.100 -0.022 0.000 1.328 223 T CB 1.162 70.012 68.868 -0.031 0.000 0.912 223 T HN 1.560 nan 8.240 nan 0.000 0.587 224 T N 0.812 115.404 114.554 0.064 0.000 3.483 224 T HA 0.280 4.630 4.350 0.000 0.000 0.329 224 T C -1.008 173.835 174.700 0.238 0.000 1.014 224 T CA -0.404 61.772 62.100 0.126 0.000 1.056 224 T CB 1.235 70.175 68.868 0.121 0.000 1.090 224 T HN 0.371 nan 8.240 nan 0.000 0.460 225 E N 3.146 123.468 120.200 0.203 0.000 2.436 225 E HA 0.494 4.844 4.350 0.000 0.000 0.262 225 E C -0.311 176.523 176.600 0.390 0.000 1.063 225 E CA 0.297 56.850 56.400 0.255 0.000 0.944 225 E CB 0.485 30.366 29.700 0.301 0.000 0.950 225 E HN 0.580 nan 8.360 nan 0.000 0.444 226 F N -0.674 119.448 119.950 0.287 0.000 2.878 226 F HA 0.400 4.928 4.527 0.000 0.000 0.322 226 F C -2.246 173.698 175.800 0.239 0.000 1.154 226 F CA -1.297 56.775 58.000 0.120 0.000 0.896 226 F CB 0.888 39.903 39.000 0.025 0.000 1.313 226 F HN 0.512 nan 8.300 nan 0.000 0.451 227 W N 4.509 125.797 121.300 -0.020 0.000 2.739 227 W HA 0.490 5.151 4.660 0.000 0.000 0.331 227 W C -0.416 176.236 176.519 0.221 0.000 1.049 227 W CA -0.933 56.396 57.345 -0.028 0.000 1.234 227 W CB 2.299 31.390 29.460 -0.615 0.000 1.404 227 W HN 0.903 nan 8.180 nan 0.000 0.477 228 L N 4.764 125.871 121.223 -0.194 0.000 2.044 228 L HA 0.355 4.695 4.340 0.000 0.000 0.205 228 L C 0.695 177.475 176.870 -0.151 0.000 1.075 228 L CA 2.477 57.293 54.840 -0.039 0.000 0.747 228 L CB -0.659 41.448 42.059 0.080 0.000 0.903 228 L HN 0.628 nan 8.230 nan 0.000 0.435 229 G N -0.981 107.605 108.800 -0.358 0.000 2.350 229 G HA2 -0.112 3.848 3.960 0.000 0.000 0.274 229 G HA3 -0.112 3.848 3.960 0.000 0.000 0.274 229 G C -0.132 174.657 174.900 -0.185 0.000 1.621 229 G CA -0.047 45.007 45.100 -0.077 0.000 0.935 229 G HN 0.128 nan 8.290 nan 0.000 0.694 230 N N -0.129 118.451 118.700 -0.200 0.000 2.223 230 N HA -0.146 4.594 4.740 0.000 0.000 0.185 230 N C 1.937 177.048 175.510 -0.665 0.000 1.016 230 N CA 1.524 54.184 53.050 -0.649 0.000 0.863 230 N CB 0.222 37.815 38.487 -1.489 0.000 0.983 230 N HN 0.624 nan 8.380 nan 0.000 0.429 231 E N 1.904 121.808 120.200 -0.494 0.000 2.028 231 E HA -0.104 4.246 4.350 0.000 0.000 0.191 231 E C 1.633 178.202 176.600 -0.051 0.000 0.988 231 E CA 1.408 57.772 56.400 -0.061 0.000 0.799 231 E CB 0.038 29.733 29.700 -0.008 0.000 0.755 231 E HN 0.146 nan 8.360 nan 0.000 0.447 232 K N 0.171 120.428 120.400 -0.238 0.000 2.001 232 K HA -0.212 4.108 4.320 0.000 0.000 0.223 232 K C 2.281 178.853 176.600 -0.046 0.000 1.055 232 K CA 2.130 58.248 56.287 -0.281 0.000 0.965 232 K CB -0.651 31.565 32.500 -0.474 0.000 0.730 232 K HN 0.162 nan 8.250 nan 0.000 0.449 233 I N 0.443 120.936 120.570 -0.128 0.000 2.182 233 I HA -0.379 3.791 4.170 0.000 0.000 0.248 233 I C 2.636 178.696 176.117 -0.096 0.000 1.073 233 I CA 1.935 63.121 61.300 -0.191 0.000 1.335 233 I CB -0.441 37.321 38.000 -0.396 0.000 1.031 233 I HN 0.346 nan 8.210 nan 0.000 0.420 234 H N 0.718 119.728 119.070 -0.100 0.000 2.363 234 H HA -0.047 4.509 4.556 0.000 0.000 0.301 234 H C 2.033 177.337 175.328 -0.040 0.000 1.074 234 H CA 1.494 57.521 56.048 -0.036 0.000 1.354 234 H CB -0.196 29.630 29.762 0.108 0.000 1.397 234 H HN 0.232 nan 8.280 nan 0.000 0.516 235 L N -0.178 120.920 121.223 -0.210 0.000 2.275 235 L HA -0.081 4.259 4.340 0.000 0.000 0.215 235 L C 1.993 178.768 176.870 -0.157 0.000 1.119 235 L CA 0.794 55.505 54.840 -0.216 0.000 0.790 235 L CB -0.170 41.894 42.059 0.009 0.000 0.919 235 L HN 0.372 nan 8.230 nan 0.000 0.443 236 I N -1.339 119.141 120.570 -0.150 0.000 2.296 236 I HA -0.195 3.975 4.170 0.000 0.000 0.242 236 I C 2.616 178.399 176.117 -0.558 0.000 1.087 236 I CA 1.094 62.252 61.300 -0.238 0.000 1.393 236 I CB -0.384 37.507 38.000 -0.181 0.000 1.093 236 I HN 0.169 nan 8.210 nan 0.000 0.421 237 S N 0.005 115.398 115.700 -0.512 0.000 2.365 237 S HA -0.188 4.282 4.470 0.000 0.000 0.225 237 S C 1.434 175.870 174.600 -0.272 0.000 1.039 237 S CA 1.748 59.635 58.200 -0.521 0.000 1.033 237 S CB -1.269 61.786 63.200 -0.242 0.000 0.887 237 S HN 0.595 nan 8.310 nan 0.000 0.447 238 T N 0.947 115.359 114.554 -0.236 0.000 3.378 238 T HA 0.570 4.920 4.350 0.000 0.000 0.359 238 T C -0.735 173.903 174.700 -0.103 0.000 1.815 238 T CA -0.906 61.108 62.100 -0.143 0.000 1.509 238 T CB -0.075 68.651 68.868 -0.236 0.000 1.049 238 T HN 0.607 nan 8.240 nan 0.000 0.705 239 Q N 0.203 120.005 119.800 0.004 0.000 2.309 239 Q HA 0.630 4.970 4.340 0.000 0.000 0.273 239 Q C -0.045 175.992 176.000 0.061 0.000 1.040 239 Q CA -1.316 54.501 55.803 0.023 0.000 0.834 239 Q CB 1.709 30.463 28.738 0.028 0.000 1.345 239 Q HN 0.219 nan 8.270 nan 0.000 0.414 240 S N 0.017 115.737 115.700 0.034 0.000 3.225 240 S HA -0.314 4.157 4.470 0.000 0.000 0.308 240 S C 0.846 175.465 174.600 0.031 0.000 1.270 240 S CA 0.987 59.205 58.200 0.029 0.000 1.011 240 S CB -1.966 61.251 63.200 0.028 0.000 1.138 240 S HN 1.855 nan 8.310 nan 0.000 0.661 241 A N -0.542 122.302 122.820 0.040 0.000 2.288 241 A HA -0.130 4.190 4.320 0.000 0.000 0.281 241 A C 0.351 177.956 177.584 0.035 0.000 1.384 241 A CA 1.314 53.377 52.037 0.043 0.000 0.794 241 A CB -1.753 17.260 19.000 0.022 0.000 1.062 241 A HN 1.413 nan 8.150 nan 0.000 0.367 242 I N -0.563 120.033 120.570 0.042 0.000 2.322 242 I HA 0.487 4.657 4.170 0.000 0.000 0.292 242 I C -1.609 174.517 176.117 0.016 0.000 1.060 242 I CA -3.309 57.987 61.300 -0.006 0.000 1.309 242 I CB -0.018 37.942 38.000 -0.066 0.000 1.415 242 I HN 0.180 nan 8.210 nan 0.000 0.492 243 P HA 0.181 nan 4.420 nan 0.000 0.275 243 P C -1.170 176.196 177.300 0.109 0.000 1.228 243 P CA 0.191 63.344 63.100 0.089 0.000 0.786 243 P CB 0.550 32.244 31.700 -0.011 0.000 0.927 244 Y N 0.457 120.834 120.300 0.129 0.000 2.568 244 Y HA 0.613 5.163 4.550 0.000 0.000 0.327 244 Y C 0.505 176.576 175.900 0.284 0.000 1.163 244 Y CA -0.702 57.508 58.100 0.183 0.000 1.219 244 Y CB 1.519 40.092 38.460 0.188 0.000 1.308 244 Y HN 0.442 nan 8.280 nan 0.000 0.503 245 A N 1.850 124.927 122.820 0.428 0.000 2.375 245 A HA 0.571 4.891 4.320 0.000 0.000 0.295 245 A C -1.709 176.034 177.584 0.266 0.000 1.066 245 A CA -0.621 51.641 52.037 0.376 0.000 0.722 245 A CB 0.732 19.915 19.000 0.306 0.000 1.206 245 A HN 0.651 nan 8.150 nan 0.000 0.435 246 L N 1.814 123.137 121.223 0.168 0.000 2.417 246 L HA 0.678 5.018 4.340 0.000 0.000 0.268 246 L C 0.426 177.385 176.870 0.149 0.000 1.158 246 L CA 0.313 55.131 54.840 -0.038 0.000 0.819 246 L CB 0.662 42.485 42.059 -0.393 0.000 1.112 246 L HN 0.711 nan 8.230 nan 0.000 0.458 247 R N 3.784 124.335 120.500 0.086 0.000 2.521 247 R HA 0.528 4.868 4.340 0.000 0.000 0.295 247 R C -1.692 174.480 176.300 -0.213 0.000 1.183 247 R CA -0.626 55.426 56.100 -0.080 0.000 0.957 247 R CB 1.084 31.177 30.300 -0.345 0.000 1.171 247 R HN 0.614 nan 8.270 nan 0.000 0.494 248 V N 3.578 123.382 119.914 -0.184 0.000 2.811 248 V HA 0.193 4.313 4.120 0.000 0.000 0.302 248 V C 0.075 175.929 176.094 -0.400 0.000 1.063 248 V CA 0.226 62.332 62.300 -0.323 0.000 1.088 248 V CB 1.438 33.002 31.823 -0.432 0.000 0.982 248 V HN 0.781 nan 8.190 nan 0.000 0.485 249 E N 3.446 123.386 120.200 -0.434 0.000 2.274 249 E HA 0.462 4.812 4.350 0.000 0.000 0.269 249 E C -1.653 174.697 176.600 -0.415 0.000 0.891 249 E CA -0.803 55.341 56.400 -0.428 0.000 0.784 249 E CB 2.013 31.482 29.700 -0.385 0.000 1.225 249 E HN 0.275 nan 8.360 nan 0.000 0.412 250 L N 1.633 122.579 121.223 -0.462 0.000 2.365 250 L HA 0.547 4.887 4.340 0.000 0.000 0.267 250 L C 0.020 176.739 176.870 -0.252 0.000 1.033 250 L CA -0.358 54.261 54.840 -0.368 0.000 0.802 250 L CB 0.826 42.631 42.059 -0.423 0.000 1.267 250 L HN 0.593 nan 8.230 nan 0.000 0.457 251 E N -0.129 119.993 120.200 -0.131 0.000 2.321 251 E HA 0.318 4.668 4.350 0.000 0.000 0.278 251 E C -1.741 174.874 176.600 0.025 0.000 0.902 251 E CA -0.624 55.744 56.400 -0.053 0.000 0.758 251 E CB 2.025 31.658 29.700 -0.111 0.000 1.213 251 E HN 0.710 nan 8.360 nan 0.000 0.426 252 D N 1.577 122.077 120.400 0.167 0.000 2.529 252 D HA 0.118 4.758 4.640 0.000 0.000 0.273 252 D C -0.010 176.339 176.300 0.080 0.000 1.197 252 D CA -0.460 53.693 54.000 0.254 0.000 1.070 252 D CB 0.196 41.185 40.800 0.315 0.000 1.134 252 D HN 0.512 nan 8.370 nan 0.000 0.590 253 W N -0.569 120.900 121.300 0.282 0.000 3.387 253 W HA 0.352 5.012 4.660 0.000 0.000 0.403 253 W C 0.479 177.080 176.519 0.135 0.000 1.073 253 W CA -0.480 56.964 57.345 0.165 0.000 1.866 253 W CB -0.514 29.017 29.460 0.117 0.000 0.981 253 W HN 0.233 nan 8.180 nan 0.000 0.802 254 N N -0.125 118.728 118.700 0.256 0.000 2.307 254 N HA 0.090 4.830 4.740 0.000 0.000 0.248 254 N C 1.110 176.691 175.510 0.119 0.000 1.322 254 N CA 0.406 53.562 53.050 0.177 0.000 0.861 254 N CB 1.228 39.809 38.487 0.156 0.000 1.303 254 N HN 0.195 nan 8.380 nan 0.000 0.498 255 G N 2.119 110.976 108.800 0.095 0.000 2.258 255 G HA2 -0.318 3.643 3.960 0.000 0.000 0.274 255 G HA3 -0.318 3.643 3.960 0.000 0.000 0.274 255 G C 0.089 175.024 174.900 0.058 0.000 1.021 255 G CA 0.451 45.584 45.100 0.055 0.000 0.798 255 G HN 0.362 nan 8.290 nan 0.000 0.507 256 R N 0.261 120.819 120.500 0.096 0.000 2.562 256 R HA 0.641 4.981 4.340 0.000 0.000 0.298 256 R C -0.171 176.212 176.300 0.139 0.000 0.961 256 R CA 0.170 56.345 56.100 0.125 0.000 0.881 256 R CB 1.221 31.628 30.300 0.178 0.000 1.159 256 R HN 0.329 nan 8.270 nan 0.000 0.450 257 T N -0.235 114.338 114.554 0.033 0.000 2.881 257 T HA 0.500 4.850 4.350 0.000 0.000 0.290 257 T C -0.576 173.946 174.700 -0.297 0.000 1.000 257 T CA -0.849 61.174 62.100 -0.128 0.000 0.978 257 T CB 1.780 70.565 68.868 -0.139 0.000 0.997 257 T HN 0.427 nan 8.240 nan 0.000 0.443 258 S N 1.781 117.115 115.700 -0.610 0.000 2.621 258 S HA 0.811 5.281 4.470 0.000 0.000 0.302 258 S C -0.491 173.780 174.600 -0.548 0.000 1.093 258 S CA -0.983 56.754 58.200 -0.772 0.000 1.017 258 S CB 1.583 63.799 63.200 -1.640 0.000 1.077 258 S HN 0.859 nan 8.310 nan 0.000 0.517 259 T N 1.498 115.801 114.554 -0.418 0.000 2.890 259 T HA 0.698 5.048 4.350 0.000 0.000 0.295 259 T C -0.554 174.016 174.700 -0.216 0.000 0.993 259 T CA -0.474 61.431 62.100 -0.325 0.000 0.979 259 T CB 1.312 70.021 68.868 -0.265 0.000 0.967 259 T HN 0.847 nan 8.240 nan 0.000 0.441 260 A N 3.269 125.984 122.820 -0.176 0.000 2.330 260 A HA 0.828 5.148 4.320 0.000 0.000 0.327 260 A C -0.889 176.750 177.584 0.092 0.000 1.155 260 A CA -0.735 51.361 52.037 0.098 0.000 0.803 260 A CB 0.700 19.896 19.000 0.327 0.000 1.208 260 A HN 0.811 nan 8.150 nan 0.000 0.477 261 D N -0.359 120.024 120.400 -0.028 0.000 2.857 261 D HA 0.586 5.226 4.640 0.000 0.000 0.227 261 D C -1.787 174.399 176.300 -0.190 0.000 1.192 261 D CA 0.080 54.062 54.000 -0.030 0.000 0.857 261 D CB 1.502 42.215 40.800 -0.144 0.000 1.645 261 D HN 0.410 nan 8.370 nan 0.000 0.482 262 Y N 0.574 120.859 120.300 -0.024 0.000 2.386 262 Y HA 0.601 5.151 4.550 0.000 0.000 0.334 262 Y C -0.013 175.904 175.900 0.029 0.000 1.002 262 Y CA -1.210 56.867 58.100 -0.039 0.000 1.068 262 Y CB 1.901 40.276 38.460 -0.142 0.000 1.203 262 Y HN 0.518 nan 8.280 nan 0.000 0.443 263 A N 2.701 125.504 122.820 -0.029 0.000 2.351 263 A HA 0.529 4.849 4.320 0.000 0.000 0.257 263 A C 0.400 177.973 177.584 -0.019 0.000 1.087 263 A CA -0.450 51.469 52.037 -0.197 0.000 0.798 263 A CB 0.006 18.183 19.000 -1.372 0.000 1.033 263 A HN 0.931 nan 8.150 nan 0.000 0.488 264 M N 0.044 119.590 119.600 -0.090 0.000 2.253 264 M HA -0.172 4.308 4.480 0.000 0.000 0.199 264 M C -0.242 176.158 176.300 0.168 0.000 0.342 264 M CA 0.335 55.632 55.300 -0.006 0.000 0.417 264 M CB -2.206 30.332 32.600 -0.102 0.000 1.338 264 M HN 0.627 nan 8.290 nan 0.000 0.920 265 F N 1.083 121.118 119.950 0.141 0.000 2.602 265 F HA 0.384 4.911 4.527 0.000 0.000 0.367 265 F C 0.722 176.557 175.800 0.059 0.000 1.126 265 F CA 0.658 58.733 58.000 0.126 0.000 1.321 265 F CB 0.386 39.465 39.000 0.132 0.000 1.094 265 F HN 0.220 nan 8.300 nan 0.000 0.594 266 K N 4.151 123.925 120.400 -1.044 0.000 2.575 266 K HA 0.517 4.837 4.320 0.000 0.000 0.255 266 K C -2.048 174.066 176.600 -0.811 0.000 0.953 266 K CA -0.657 55.237 56.287 -0.654 0.000 0.840 266 K CB 1.719 34.053 32.500 -0.278 0.000 1.303 266 K HN 0.469 nan 8.250 nan 0.000 0.438 267 V N 2.386 122.015 119.914 -0.475 0.000 2.667 267 V HA 0.615 4.735 4.120 0.000 0.000 0.308 267 V C 0.650 176.797 176.094 0.089 0.000 1.048 267 V CA -0.356 61.830 62.300 -0.191 0.000 0.928 267 V CB 1.822 33.635 31.823 -0.016 0.000 1.004 267 V HN 0.909 nan 8.190 nan 0.000 0.444 268 G N 4.183 113.029 108.800 0.077 0.000 2.606 268 G HA2 0.446 4.406 3.960 0.000 0.000 0.252 268 G HA3 0.446 4.406 3.960 0.000 0.000 0.252 268 G C -2.596 172.046 174.900 -0.430 0.000 1.206 268 G CA -0.908 44.166 45.100 -0.042 0.000 0.861 268 G HN 0.550 nan 8.290 nan 0.000 0.561 269 P HA 0.140 nan 4.420 nan 0.000 0.278 269 P C 0.481 177.308 177.300 -0.790 0.000 1.238 269 P CA -0.262 62.236 63.100 -1.003 0.000 0.794 269 P CB 1.997 33.428 31.700 -0.448 0.000 0.955 270 E N 2.781 122.405 120.200 -0.960 0.000 2.086 270 E HA -0.296 4.054 4.350 0.000 0.000 0.200 270 E C 1.926 178.293 176.600 -0.388 0.000 1.012 270 E CA 2.136 57.962 56.400 -0.957 0.000 0.812 270 E CB -0.555 28.882 29.700 -0.439 0.000 0.743 270 E HN 0.514 nan 8.360 nan 0.000 0.453 271 A N 0.899 123.573 122.820 -0.245 0.000 1.903 271 A HA -0.256 4.064 4.320 0.000 0.000 0.219 271 A C 1.925 179.442 177.584 -0.111 0.000 1.191 271 A CA 2.109 54.067 52.037 -0.131 0.000 0.638 271 A CB -0.582 18.361 19.000 -0.096 0.000 0.823 271 A HN 0.412 nan 8.150 nan 0.000 0.451 272 D N -1.018 119.298 120.400 -0.141 0.000 2.370 272 D HA 0.088 4.729 4.640 0.000 0.000 0.230 272 D C -0.145 176.127 176.300 -0.046 0.000 1.143 272 D CA 0.001 53.954 54.000 -0.078 0.000 0.834 272 D CB -0.260 40.499 40.800 -0.067 0.000 0.944 272 D HN 0.199 nan 8.370 nan 0.000 0.504 273 K N 0.319 120.669 120.400 -0.084 0.000 3.125 273 K HA -0.273 4.047 4.320 0.000 0.000 0.268 273 K C -0.436 176.283 176.600 0.200 0.000 1.078 273 K CA 0.552 56.916 56.287 0.128 0.000 0.775 273 K CB -2.860 29.820 32.500 0.299 0.000 1.253 273 K HN 0.617 nan 8.250 nan 0.000 0.486 274 Y N -1.615 118.729 120.300 0.073 0.000 3.305 274 Y HA -0.320 4.231 4.550 0.000 0.000 0.212 274 Y C 1.003 177.090 175.900 0.312 0.000 1.248 274 Y CA 0.783 58.916 58.100 0.054 0.000 1.359 274 Y CB -1.270 37.113 38.460 -0.127 0.000 1.407 274 Y HN 0.335 nan 8.280 nan 0.000 0.572 275 R N 1.442 122.107 120.500 0.274 0.000 2.502 275 R HA 0.161 4.501 4.340 0.000 0.000 0.292 275 R C 0.137 176.428 176.300 -0.015 0.000 0.998 275 R CA -0.486 55.744 56.100 0.216 0.000 1.056 275 R CB 0.313 30.654 30.300 0.069 0.000 0.939 275 R HN 0.299 nan 8.270 nan 0.000 0.411 276 L N 4.789 125.799 121.223 -0.354 0.000 2.410 276 L HA 0.159 4.499 4.340 0.000 0.000 0.273 276 L C -0.325 176.277 176.870 -0.446 0.000 1.144 276 L CA 1.000 55.339 54.840 -0.836 0.000 0.863 276 L CB 1.084 42.215 42.059 -1.548 0.000 1.140 276 L HN 0.774 nan 8.230 nan 0.000 0.463 277 T N 4.038 118.349 114.554 -0.405 0.000 2.933 277 T HA 0.715 5.065 4.350 0.000 0.000 0.305 277 T C -0.958 173.654 174.700 -0.147 0.000 1.092 277 T CA -0.348 61.596 62.100 -0.260 0.000 1.008 277 T CB 1.067 69.819 68.868 -0.192 0.000 1.102 277 T HN 0.692 nan 8.240 nan 0.000 0.469 278 Y N 0.853 121.095 120.300 -0.097 0.000 2.705 278 Y HA 0.848 5.398 4.550 0.000 0.000 0.332 278 Y C 0.714 176.659 175.900 0.073 0.000 1.221 278 Y CA -0.848 57.258 58.100 0.010 0.000 1.059 278 Y CB 0.747 39.312 38.460 0.175 0.000 1.298 278 Y HN 0.664 nan 8.280 nan 0.000 0.459 279 A N 0.447 123.423 122.820 0.259 0.000 1.887 279 A HA 0.422 4.742 4.320 0.000 0.000 0.210 279 A C -0.324 177.536 177.584 0.460 0.000 1.221 279 A CA 1.540 53.712 52.037 0.225 0.000 0.635 279 A CB -0.432 18.687 19.000 0.198 0.000 0.881 279 A HN 1.050 nan 8.150 nan 0.000 0.456 280 Y N -5.499 115.102 120.300 0.501 0.000 2.750 280 Y HA 0.597 5.147 4.550 0.000 0.000 0.335 280 Y C -0.850 175.296 175.900 0.410 0.000 1.252 280 Y CA -2.081 56.297 58.100 0.463 0.000 1.064 280 Y CB 0.391 38.999 38.460 0.248 0.000 1.321 280 Y HN 0.041 nan 8.280 nan 0.000 0.451 281 F N 2.735 122.876 119.950 0.318 0.000 2.515 281 F HA 0.625 5.152 4.527 0.000 0.000 0.353 281 F C 1.028 176.859 175.800 0.051 0.000 1.213 281 F CA -0.615 57.302 58.000 -0.139 0.000 1.194 281 F CB 0.384 39.320 39.000 -0.106 0.000 1.488 281 F HN 0.782 nan 8.300 nan 0.000 0.619 282 A N 4.006 126.670 122.820 -0.261 0.000 2.178 282 A HA 0.364 4.684 4.320 0.000 0.000 0.218 282 A C 1.434 178.753 177.584 -0.441 0.000 1.157 282 A CA 1.035 53.009 52.037 -0.105 0.000 0.689 282 A CB -1.309 17.673 19.000 -0.030 0.000 0.787 282 A HN 1.499 nan 8.150 nan 0.000 0.465 283 G N -3.724 104.325 108.800 -1.251 0.000 2.541 283 G HA2 0.532 4.492 3.960 0.000 0.000 0.686 283 G HA3 0.532 4.492 3.960 0.000 0.000 0.686 283 G C 0.125 174.515 174.900 -0.850 0.000 1.286 283 G CA -0.229 43.962 45.100 -1.514 0.000 0.894 283 G HN 2.363 nan 8.290 nan 0.000 0.575 284 G N -1.230 107.399 108.800 -0.284 0.000 2.361 284 G HA2 0.560 4.520 3.960 0.000 0.000 0.305 284 G HA3 0.560 4.520 3.960 0.000 0.000 0.305 284 G C 0.271 175.243 174.900 0.121 0.000 1.367 284 G CA 0.745 45.811 45.100 -0.057 0.000 0.951 284 G HN 1.272 nan 8.290 nan 0.000 0.615 285 D N -0.013 120.388 120.400 0.002 0.000 2.219 285 D HA -0.052 4.588 4.640 0.000 0.000 0.205 285 D C 2.449 178.724 176.300 -0.043 0.000 0.970 285 D CA 1.317 55.317 54.000 0.000 0.000 0.851 285 D CB -0.202 40.559 40.800 -0.065 0.000 0.943 285 D HN 0.725 nan 8.370 nan 0.000 0.488 286 A N 1.259 123.998 122.820 -0.135 0.000 1.978 286 A HA 0.221 4.541 4.320 0.000 0.000 0.220 286 A C 1.473 179.294 177.584 0.395 0.000 1.170 286 A CA 1.643 53.637 52.037 -0.072 0.000 0.636 286 A CB -0.825 18.116 19.000 -0.099 0.000 0.810 286 A HN 0.552 nan 8.150 nan 0.000 0.448 287 G N -1.234 107.785 108.800 0.365 0.000 2.705 287 G HA2 -0.016 3.944 3.960 0.000 0.000 0.686 287 G HA3 -0.016 3.944 3.960 0.000 0.000 0.686 287 G C -0.730 174.078 174.900 -0.153 0.000 1.285 287 G CA -0.030 45.153 45.100 0.139 0.000 0.800 287 G HN 0.432 nan 8.290 nan 0.000 0.611 288 D N 1.206 121.103 120.400 -0.839 0.000 2.508 288 D HA 0.565 5.205 4.640 0.000 0.000 0.224 288 D C 1.454 177.553 176.300 -0.336 0.000 1.171 288 D CA 0.859 54.295 54.000 -0.941 0.000 1.006 288 D CB 0.420 40.427 40.800 -1.322 0.000 1.073 288 D HN 0.862 nan 8.370 nan 0.000 0.513 289 A N 3.184 125.710 122.820 -0.490 0.000 1.898 289 A HA -0.154 4.166 4.320 0.000 0.000 0.216 289 A C 1.657 179.166 177.584 -0.124 0.000 1.181 289 A CA 0.762 52.353 52.037 -0.743 0.000 0.620 289 A CB -0.603 17.088 19.000 -2.180 0.000 0.819 289 A HN 0.515 nan 8.150 nan 0.000 0.442 290 F N 0.554 120.556 119.950 0.087 0.000 2.373 290 F HA -0.104 4.423 4.527 0.000 0.000 0.300 290 F C 1.710 177.777 175.800 0.444 0.000 1.080 290 F CA 0.997 59.234 58.000 0.396 0.000 1.417 290 F CB -0.906 38.309 39.000 0.358 0.000 1.070 290 F HN 0.273 nan 8.300 nan 0.000 0.546 291 D N -0.147 120.532 120.400 0.465 0.000 2.378 291 D HA 0.141 4.781 4.640 0.000 0.000 0.222 291 D C 1.123 177.546 176.300 0.206 0.000 0.980 291 D CA 1.071 55.251 54.000 0.299 0.000 0.907 291 D CB -0.182 40.703 40.800 0.141 0.000 0.899 291 D HN 0.291 nan 8.370 nan 0.000 0.527 292 G N -0.236 108.708 108.800 0.240 0.000 2.731 292 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 292 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 292 G C -0.748 174.200 174.900 0.079 0.000 1.395 292 G CA -0.312 44.884 45.100 0.160 0.000 0.870 292 G HN 0.260 nan 8.290 nan 0.000 0.591 293 F N 1.275 121.097 119.950 -0.215 0.000 2.539 293 F HA 0.594 5.121 4.527 0.000 0.000 0.318 293 F C -0.269 175.183 175.800 -0.580 0.000 1.135 293 F CA -1.078 56.649 58.000 -0.455 0.000 0.915 293 F CB 2.053 40.641 39.000 -0.686 0.000 1.176 293 F HN 0.565 nan 8.300 nan 0.000 0.440 294 D N 5.074 124.941 120.400 -0.888 0.000 2.352 294 D HA 0.182 4.822 4.640 0.000 0.000 0.245 294 D C 0.416 176.303 176.300 -0.688 0.000 1.224 294 D CA 0.393 54.054 54.000 -0.564 0.000 0.879 294 D CB 0.395 40.982 40.800 -0.355 0.000 1.057 294 D HN 0.501 nan 8.370 nan 0.000 0.491 295 F N 1.616 121.525 119.950 -0.068 0.000 2.615 295 F HA 0.186 4.713 4.527 0.000 0.000 0.297 295 F C 2.293 178.112 175.800 0.032 0.000 1.124 295 F CA 0.481 58.540 58.000 0.099 0.000 1.451 295 F CB 0.449 39.539 39.000 0.149 0.000 1.103 295 F HN 0.652 nan 8.300 nan 0.000 0.569 296 G N 0.406 109.284 108.800 0.129 0.000 2.317 296 G HA2 -0.359 3.601 3.960 0.000 0.000 0.227 296 G HA3 -0.359 3.601 3.960 0.000 0.000 0.227 296 G C 0.944 175.898 174.900 0.089 0.000 1.042 296 G CA 0.405 45.550 45.100 0.074 0.000 0.623 296 G HN 0.385 nan 8.290 nan 0.000 0.509 297 D N 0.992 121.466 120.400 0.123 0.000 2.351 297 D HA 0.176 4.816 4.640 0.000 0.000 0.216 297 D C 0.601 176.950 176.300 0.082 0.000 0.968 297 D CA 1.521 55.577 54.000 0.093 0.000 0.899 297 D CB 0.084 40.938 40.800 0.090 0.000 0.907 297 D HN 0.535 nan 8.370 nan 0.000 0.514 298 D N -1.707 118.750 120.400 0.094 0.000 2.803 298 D HA 0.211 4.851 4.640 0.000 0.000 0.218 298 D C -2.263 174.087 176.300 0.083 0.000 1.245 298 D CA -1.632 52.421 54.000 0.089 0.000 0.821 298 D CB 2.202 43.068 40.800 0.109 0.000 1.626 298 D HN -0.371 nan 8.370 nan 0.000 0.487 299 P HA -0.010 nan 4.420 nan 0.000 0.218 299 P C 0.032 177.357 177.300 0.041 0.000 1.149 299 P CA 0.669 63.787 63.100 0.031 0.000 0.817 299 P CB 0.232 31.942 31.700 0.017 0.000 0.785 300 S N 0.060 115.815 115.700 0.093 0.000 3.149 300 S HA 0.115 4.585 4.470 0.000 0.000 0.228 300 S C 0.564 175.305 174.600 0.235 0.000 1.393 300 S CA -0.119 58.152 58.200 0.117 0.000 1.224 300 S CB -0.499 62.794 63.200 0.154 0.000 1.112 300 S HN 0.090 nan 8.310 nan 0.000 0.502 301 D N 1.791 122.294 120.400 0.170 0.000 2.369 301 D HA 0.038 4.678 4.640 0.000 0.000 0.231 301 D C 1.892 178.296 176.300 0.173 0.000 0.967 301 D CA 0.538 54.673 54.000 0.225 0.000 0.905 301 D CB 0.025 40.951 40.800 0.210 0.000 1.044 301 D HN 0.288 nan 8.370 nan 0.000 0.487 302 K N 0.338 120.772 120.400 0.056 0.000 2.001 302 K HA -0.197 4.123 4.320 0.000 0.000 0.214 302 K C 2.139 178.786 176.600 0.079 0.000 1.050 302 K CA 1.084 57.382 56.287 0.017 0.000 0.934 302 K CB -0.375 32.100 32.500 -0.041 0.000 0.718 302 K HN 0.006 nan 8.250 nan 0.000 0.443 303 F N 0.666 120.544 119.950 -0.121 0.000 2.147 303 F HA -0.215 4.312 4.527 0.000 0.000 0.301 303 F C 1.410 177.085 175.800 -0.208 0.000 1.084 303 F CA 1.507 59.366 58.000 -0.234 0.000 1.268 303 F CB -0.239 38.485 39.000 -0.461 0.000 1.009 303 F HN 0.018 nan 8.300 nan 0.000 0.486 304 F N -0.197 119.679 119.950 -0.123 0.000 2.732 304 F HA 0.150 4.677 4.527 0.000 0.000 0.303 304 F C 1.927 177.636 175.800 -0.151 0.000 1.110 304 F CA 0.815 58.671 58.000 -0.240 0.000 1.355 304 F CB -0.796 38.145 39.000 -0.099 0.000 1.081 304 F HN 0.066 nan 8.300 nan 0.000 0.565 305 T N -4.109 110.490 114.554 0.075 0.000 3.091 305 T HA 0.161 4.511 4.350 0.000 0.000 0.277 305 T C 0.625 175.339 174.700 0.025 0.000 0.996 305 T CA -0.050 62.096 62.100 0.075 0.000 0.897 305 T CB -0.540 68.491 68.868 0.272 0.000 1.109 305 T HN 0.038 nan 8.240 nan 0.000 0.534 306 S N 1.059 116.760 115.700 0.001 0.000 2.548 306 S HA 0.302 4.772 4.470 0.000 0.000 0.277 306 S C 0.259 174.869 174.600 0.017 0.000 1.315 306 S CA -0.383 57.882 58.200 0.108 0.000 1.050 306 S CB 0.601 63.839 63.200 0.063 0.000 0.918 306 S HN 0.446 nan 8.310 nan 0.000 0.497 307 H N 0.585 119.803 119.070 0.247 0.000 2.648 307 H HA 0.351 4.907 4.556 0.000 0.000 0.265 307 H C 0.448 175.767 175.328 -0.016 0.000 0.961 307 H CA -0.218 55.911 56.048 0.135 0.000 1.185 307 H CB -0.137 29.668 29.762 0.071 0.000 1.449 307 H HN 0.512 nan 8.280 nan 0.000 0.523 308 N N 1.073 119.862 118.700 0.149 0.000 2.412 308 N HA 0.031 4.771 4.740 0.000 0.000 0.254 308 N C 1.213 176.663 175.510 -0.100 0.000 1.232 308 N CA 1.394 54.399 53.050 -0.075 0.000 0.880 308 N CB 0.427 38.742 38.487 -0.287 0.000 1.076 308 N HN 0.677 nan 8.380 nan 0.000 0.458 309 G N 2.112 110.819 108.800 -0.154 0.000 2.155 309 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 309 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 309 G C 0.188 175.073 174.900 -0.025 0.000 0.983 309 G CA 0.136 45.180 45.100 -0.094 0.000 0.676 309 G HN 0.485 nan 8.290 nan 0.000 0.528 310 M N 0.816 120.412 119.600 -0.006 0.000 2.211 310 M HA 0.334 4.814 4.480 0.000 0.000 0.356 310 M C 0.892 177.358 176.300 0.276 0.000 1.216 310 M CA -0.371 55.003 55.300 0.124 0.000 1.134 310 M CB 0.821 33.536 32.600 0.193 0.000 1.564 310 M HN 0.339 nan 8.290 nan 0.000 0.463 311 Q N 1.015 120.974 119.800 0.265 0.000 2.354 311 Q HA 0.258 4.598 4.340 0.000 0.000 0.244 311 Q C -0.705 175.548 176.000 0.421 0.000 0.969 311 Q CA -0.292 55.717 55.803 0.344 0.000 0.885 311 Q CB 0.972 29.841 28.738 0.219 0.000 1.241 311 Q HN 0.484 nan 8.270 nan 0.000 0.461 312 F N 0.725 120.833 119.950 0.264 0.000 2.444 312 F HA 0.115 4.642 4.527 0.000 0.000 0.331 312 F C -0.162 175.709 175.800 0.117 0.000 1.167 312 F CA 0.483 58.432 58.000 -0.086 0.000 1.262 312 F CB 0.836 39.674 39.000 -0.269 0.000 1.196 312 F HN 0.346 nan 8.300 nan 0.000 0.583 313 S N 1.121 116.511 115.700 -0.517 0.000 2.541 313 S HA 0.621 5.091 4.470 0.000 0.000 0.271 313 S C -0.605 173.875 174.600 -0.199 0.000 1.133 313 S CA -0.764 57.388 58.200 -0.081 0.000 0.876 313 S CB 1.809 64.973 63.200 -0.061 0.000 1.105 313 S HN 0.827 nan 8.310 nan 0.000 0.470 314 T N -1.246 113.405 114.554 0.161 0.000 2.831 314 T HA 0.538 4.888 4.350 0.000 0.000 0.287 314 T C 1.089 175.862 174.700 0.122 0.000 1.070 314 T CA -1.023 61.168 62.100 0.152 0.000 1.010 314 T CB 0.823 69.867 68.868 0.293 0.000 1.264 314 T HN 0.852 nan 8.240 nan 0.000 0.532 315 W N 1.578 122.964 121.300 0.143 0.000 2.363 315 W HA -0.068 4.592 4.660 0.000 0.000 0.296 315 W C 0.608 177.177 176.519 0.083 0.000 1.212 315 W CA 1.838 59.242 57.345 0.098 0.000 1.260 315 W CB -0.869 28.644 29.460 0.089 0.000 1.131 315 W HN 0.793 nan 8.180 nan 0.000 0.530 316 D N -0.328 119.411 120.400 -1.102 0.000 2.339 316 D HA -0.028 4.612 4.640 0.000 0.000 0.217 316 D C -0.130 175.857 176.300 -0.523 0.000 1.050 316 D CA 0.099 53.405 54.000 -1.156 0.000 0.856 316 D CB -0.685 39.158 40.800 -1.596 0.000 0.922 316 D HN 0.074 nan 8.370 nan 0.000 0.518 317 N N 0.869 119.374 118.700 -0.325 0.000 2.812 317 N HA 0.049 4.789 4.740 0.000 0.000 0.262 317 N C -2.300 173.115 175.510 -0.158 0.000 1.241 317 N CA -0.245 52.587 53.050 -0.363 0.000 0.854 317 N CB 1.549 39.551 38.487 -0.807 0.000 1.506 317 N HN -0.057 nan 8.380 nan 0.000 0.576 318 D N 1.969 122.293 120.400 -0.127 0.000 2.233 318 D HA 0.406 5.046 4.640 0.000 0.000 0.240 318 D C -0.508 175.775 176.300 -0.028 0.000 1.074 318 D CA -0.209 53.768 54.000 -0.038 0.000 0.838 318 D CB 0.707 41.487 40.800 -0.032 0.000 1.124 318 D HN 0.484 nan 8.370 nan 0.000 0.475 319 N N 1.977 120.697 118.700 0.032 0.000 2.365 319 N HA 0.141 4.881 4.740 0.000 0.000 0.257 319 N C -1.158 174.393 175.510 0.069 0.000 1.287 319 N CA -0.617 52.464 53.050 0.052 0.000 0.882 319 N CB 0.492 39.041 38.487 0.103 0.000 1.250 319 N HN 0.435 nan 8.380 nan 0.000 0.507 320 D N -0.191 120.246 120.400 0.062 0.000 2.360 320 D HA 0.084 4.724 4.640 0.000 0.000 0.242 320 D C 0.902 177.252 176.300 0.084 0.000 1.184 320 D CA -0.286 53.766 54.000 0.085 0.000 0.930 320 D CB 1.119 41.985 40.800 0.110 0.000 1.161 320 D HN -0.227 nan 8.370 nan 0.000 0.447 321 K N 0.385 120.843 120.400 0.097 0.000 2.418 321 K HA 0.060 4.380 4.320 0.000 0.000 0.195 321 K C 0.333 177.004 176.600 0.118 0.000 1.035 321 K CA -0.185 56.161 56.287 0.098 0.000 1.003 321 K CB -0.308 32.258 32.500 0.111 0.000 0.793 321 K HN 0.560 nan 8.250 nan 0.000 0.494 322 F N 3.603 123.503 119.950 -0.082 0.000 2.456 322 F HA -0.047 4.480 4.527 0.000 0.000 0.358 322 F C 1.767 177.525 175.800 -0.069 0.000 1.095 322 F CA -0.622 57.306 58.000 -0.119 0.000 1.216 322 F CB 0.892 39.812 39.000 -0.133 0.000 1.125 322 F HN 0.062 nan 8.300 nan 0.000 0.549 323 E N 4.444 124.540 120.200 -0.173 0.000 2.160 323 E HA -0.080 4.270 4.350 0.000 0.000 0.195 323 E C 1.209 177.466 176.600 -0.572 0.000 0.991 323 E CA 1.076 57.295 56.400 -0.302 0.000 0.810 323 E CB -0.722 28.881 29.700 -0.162 0.000 0.742 323 E HN 0.767 nan 8.360 nan 0.000 0.466 324 G N 1.112 109.097 108.800 -1.358 0.000 2.597 324 G HA2 -0.058 3.902 3.960 0.000 0.000 0.194 324 G HA3 -0.058 3.902 3.960 0.000 0.000 0.194 324 G C -0.340 174.242 174.900 -0.530 0.000 1.625 324 G CA 0.076 44.543 45.100 -1.055 0.000 1.050 324 G HN 0.391 nan 8.290 nan 0.000 0.531 325 N N -2.091 116.453 118.700 -0.260 0.000 2.607 325 N HA 0.231 4.971 4.740 0.000 0.000 0.271 325 N C 0.570 176.157 175.510 0.129 0.000 1.142 325 N CA -0.689 52.352 53.050 -0.015 0.000 0.810 325 N CB 0.906 39.407 38.487 0.024 0.000 1.306 325 N HN 0.270 nan 8.380 nan 0.000 0.536 326 c N 1.501 120.210 118.600 0.180 0.000 2.446 326 c HA -0.008 4.562 4.570 0.000 0.000 0.277 326 c C 2.699 176.873 174.090 0.140 0.000 1.275 326 c CA 1.098 57.535 56.329 0.180 0.000 1.727 326 c CB -1.107 41.499 42.510 0.161 0.000 2.010 326 c HN 0.884 nan 8.230 nan 0.000 0.486 327 A N 0.622 123.523 122.820 0.134 0.000 2.019 327 A HA -0.184 4.136 4.320 0.000 0.000 0.219 327 A C 2.001 179.713 177.584 0.213 0.000 1.164 327 A CA 2.123 54.250 52.037 0.150 0.000 0.644 327 A CB -0.453 18.607 19.000 0.099 0.000 0.805 327 A HN 0.628 nan 8.150 nan 0.000 0.449 328 E N 0.285 120.614 120.200 0.215 0.000 2.028 328 E HA -0.187 4.163 4.350 0.000 0.000 0.190 328 E C 2.054 178.762 176.600 0.180 0.000 0.984 328 E CA 1.875 58.416 56.400 0.234 0.000 0.800 328 E CB -0.487 29.343 29.700 0.218 0.000 0.758 328 E HN 0.667 nan 8.360 nan 0.000 0.448 329 Q N -0.269 119.639 119.800 0.181 0.000 2.124 329 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 329 Q C 0.886 177.004 176.000 0.197 0.000 0.977 329 Q CA 1.504 57.428 55.803 0.201 0.000 0.850 329 Q CB 0.064 28.955 28.738 0.256 0.000 0.901 329 Q HN 0.297 nan 8.270 nan 0.000 0.429 330 D N -0.837 119.667 120.400 0.174 0.000 2.328 330 D HA 0.124 4.764 4.640 0.000 0.000 0.221 330 D C 0.207 176.634 176.300 0.212 0.000 1.072 330 D CA 0.454 54.559 54.000 0.175 0.000 0.850 330 D CB 0.257 41.076 40.800 0.032 0.000 0.922 330 D HN 0.307 nan 8.370 nan 0.000 0.516 331 G N 1.542 110.452 108.800 0.183 0.000 2.393 331 G HA2 -0.189 3.771 3.960 0.000 0.000 0.299 331 G HA3 -0.189 3.771 3.960 0.000 0.000 0.299 331 G C 0.167 175.193 174.900 0.209 0.000 0.990 331 G CA 0.894 46.091 45.100 0.161 0.000 1.118 331 G HN 0.562 nan 8.290 nan 0.000 0.513 332 S N -1.629 114.225 115.700 0.257 0.000 2.567 332 S HA 0.781 5.251 4.470 0.000 0.000 0.270 332 S C -0.060 174.662 174.600 0.202 0.000 1.152 332 S CA 0.140 58.505 58.200 0.275 0.000 0.835 332 S CB 1.595 64.881 63.200 0.143 0.000 1.115 332 S HN 1.736 nan 8.310 nan 0.000 0.459 333 G N 1.085 109.918 108.800 0.056 0.000 2.356 333 G HA2 0.585 4.545 3.960 0.000 0.000 0.298 333 G HA3 0.585 4.545 3.960 0.000 0.000 0.298 333 G C -1.056 173.488 174.900 -0.593 0.000 1.145 333 G CA -0.619 44.081 45.100 -0.667 0.000 0.850 333 G HN 0.753 nan 8.290 nan 0.000 0.487 334 W N 2.097 122.599 121.300 -1.331 0.000 3.079 334 W HA 0.196 4.856 4.660 0.000 0.000 0.329 334 W C -1.317 174.687 176.519 -0.858 0.000 1.181 334 W CA -1.214 55.587 57.345 -0.906 0.000 1.160 334 W CB 1.009 30.422 29.460 -0.079 0.000 1.423 334 W HN 0.454 nan 8.180 nan 0.000 0.566 335 W N 5.072 126.007 121.300 -0.608 0.000 1.606 335 W HA 0.151 4.811 4.660 0.000 0.000 0.455 335 W C 0.170 176.758 176.519 0.116 0.000 0.711 335 W CA -0.105 57.107 57.345 -0.223 0.000 1.876 335 W CB -0.323 28.998 29.460 -0.232 0.000 1.776 335 W HN -0.100 nan 8.180 nan 0.000 0.229 336 M N 1.378 121.111 119.600 0.220 0.000 2.248 336 M HA -0.088 4.392 4.480 0.000 0.000 0.345 336 M C 1.146 177.535 176.300 0.149 0.000 1.243 336 M CA 0.594 56.036 55.300 0.237 0.000 1.090 336 M CB 0.334 33.025 32.600 0.153 0.000 1.683 336 M HN 0.227 nan 8.290 nan 0.000 0.450 337 N N 2.437 121.182 118.700 0.076 0.000 2.604 337 N HA 0.170 4.910 4.740 0.000 0.000 0.234 337 N C -0.342 175.186 175.510 0.030 0.000 1.064 337 N CA 0.694 53.754 53.050 0.016 0.000 1.202 337 N CB 0.717 39.152 38.487 -0.087 0.000 1.575 337 N HN 0.615 nan 8.380 nan 0.000 0.619 338 K N 0.071 120.462 120.400 -0.015 0.000 3.429 338 K HA 0.323 4.643 4.320 0.000 0.000 0.166 338 K C -0.897 175.563 176.600 -0.232 0.000 1.079 338 K CA -0.227 55.969 56.287 -0.150 0.000 0.750 338 K CB -0.449 31.858 32.500 -0.321 0.000 0.883 338 K HN 0.428 nan 8.250 nan 0.000 0.549 339 c N -0.705 117.776 118.600 -0.200 0.000 2.854 339 c HA 0.262 4.832 4.570 0.000 0.000 0.524 339 c C 0.107 174.252 174.090 0.091 0.000 1.332 339 c CA -0.104 56.197 56.329 -0.047 0.000 2.553 339 c CB -0.152 42.347 42.510 -0.018 0.000 3.360 339 c HN 0.829 nan 8.230 nan 0.000 0.541 340 H N -1.921 117.144 119.070 -0.010 0.000 3.029 340 H HA 0.677 5.233 4.556 0.000 0.000 0.358 340 H C -0.111 175.398 175.328 0.302 0.000 1.129 340 H CA 0.016 56.178 56.048 0.190 0.000 1.230 340 H CB 0.989 30.907 29.762 0.260 0.000 1.827 340 H HN -0.055 nan 8.280 nan 0.000 0.530 341 A N 2.778 125.957 122.820 0.600 0.000 2.095 341 A HA 0.514 4.834 4.320 0.000 0.000 0.212 341 A C 1.040 178.831 177.584 0.345 0.000 1.162 341 A CA 0.584 52.917 52.037 0.494 0.000 0.753 341 A CB -0.108 19.096 19.000 0.340 0.000 0.840 341 A HN 1.100 nan 8.150 nan 0.000 0.468 342 G N -1.033 108.095 108.800 0.547 0.000 2.513 342 G HA2 0.482 4.442 3.960 0.000 0.000 0.282 342 G HA3 0.482 4.442 3.960 0.000 0.000 0.282 342 G C -1.222 173.939 174.900 0.435 0.000 1.397 342 G CA -0.239 45.067 45.100 0.342 0.000 1.291 342 G HN 0.295 nan 8.290 nan 0.000 0.596 343 H N 4.560 123.599 119.070 -0.050 0.000 2.429 343 H HA 0.172 4.728 4.556 0.000 0.000 0.231 343 H C 0.328 175.172 175.328 -0.807 0.000 1.416 343 H CA -0.495 55.027 56.048 -0.876 0.000 1.443 343 H CB 0.680 29.944 29.762 -0.830 0.000 1.591 343 H HN 0.384 nan 8.280 nan 0.000 0.507 344 L N 1.113 121.728 121.223 -1.013 0.000 2.610 344 L HA 0.016 4.356 4.340 0.000 0.000 0.232 344 L C 0.709 177.239 176.870 -0.566 0.000 1.149 344 L CA 0.301 54.834 54.840 -0.511 0.000 0.872 344 L CB -0.215 41.778 42.059 -0.110 0.000 0.992 344 L HN 0.307 nan 8.230 nan 0.000 0.447 345 N N 0.306 118.490 118.700 -0.860 0.000 2.214 345 N HA 0.118 4.858 4.740 0.000 0.000 0.214 345 N C 0.875 176.072 175.510 -0.521 0.000 1.132 345 N CA 0.063 52.798 53.050 -0.524 0.000 0.856 345 N CB 0.664 39.136 38.487 -0.025 0.000 1.020 345 N HN 0.197 nan 8.380 nan 0.000 0.509 346 G N -0.284 108.074 108.800 -0.738 0.000 2.653 346 G HA2 0.224 4.184 3.960 0.000 0.000 0.265 346 G HA3 0.224 4.184 3.960 0.000 0.000 0.265 346 G C 0.030 174.870 174.900 -0.100 0.000 1.237 346 G CA -0.388 44.502 45.100 -0.350 0.000 0.946 346 G HN 0.004 nan 8.290 nan 0.000 0.522 347 V N 0.103 120.006 119.914 -0.020 0.000 2.644 347 V HA -0.092 4.028 4.120 0.000 0.000 0.305 347 V C 0.069 176.093 176.094 -0.116 0.000 1.053 347 V CA 0.362 62.596 62.300 -0.110 0.000 1.186 347 V CB 0.289 31.897 31.823 -0.359 0.000 0.895 347 V HN 0.512 nan 8.190 nan 0.000 0.490 348 Y N 6.390 126.606 120.300 -0.141 0.000 2.620 348 Y HA 0.241 4.791 4.550 0.000 0.000 0.352 348 Y C 0.048 175.875 175.900 -0.121 0.000 1.140 348 Y CA -0.294 57.772 58.100 -0.057 0.000 1.529 348 Y CB -0.229 38.244 38.460 0.022 0.000 1.321 348 Y HN 0.583 nan 8.280 nan 0.000 0.501 349 Y N 3.751 123.974 120.300 -0.128 0.000 2.436 349 Y HA 0.081 4.631 4.550 0.000 0.000 0.336 349 Y C 0.482 176.381 175.900 -0.002 0.000 1.049 349 Y CA -0.140 57.886 58.100 -0.123 0.000 1.294 349 Y CB 0.548 38.768 38.460 -0.400 0.000 1.179 349 Y HN 0.477 nan 8.280 nan 0.000 0.520 350 Q N 2.435 122.376 119.800 0.236 0.000 2.314 350 Q HA 0.466 4.806 4.340 0.000 0.000 0.257 350 Q C 0.610 176.442 176.000 -0.281 0.000 0.975 350 Q CA 0.873 56.785 55.803 0.182 0.000 0.933 350 Q CB 0.531 29.414 28.738 0.241 0.000 1.195 350 Q HN 0.962 nan 8.270 nan 0.000 0.426 351 G N 1.901 110.065 108.800 -1.060 0.000 3.426 351 G HA2 -0.002 3.958 3.960 0.000 0.000 0.196 351 G HA3 -0.002 3.958 3.960 0.000 0.000 0.196 351 G C 0.575 174.434 174.900 -1.737 0.000 1.763 351 G CA 0.077 44.482 45.100 -1.159 0.000 1.210 351 G HN 1.476 nan 8.290 nan 0.000 0.472 352 G N -1.412 106.769 108.800 -1.031 0.000 2.336 352 G HA2 0.151 4.111 3.960 0.000 0.000 0.194 352 G HA3 0.151 4.111 3.960 0.000 0.000 0.194 352 G C 0.166 174.720 174.900 -0.577 0.000 0.999 352 G CA 0.871 45.425 45.100 -0.909 0.000 0.669 352 G HN 1.668 nan 8.290 nan 0.000 0.482 353 T N 0.752 115.137 114.554 -0.281 0.000 2.885 353 T HA 0.741 5.091 4.350 0.000 0.000 0.285 353 T C -0.541 174.201 174.700 0.070 0.000 1.019 353 T CA 0.183 62.243 62.100 -0.067 0.000 1.010 353 T CB 1.926 70.742 68.868 -0.086 0.000 1.022 353 T HN 1.054 nan 8.240 nan 0.000 0.466 354 Y N -1.060 119.136 120.300 -0.173 0.000 2.788 354 Y HA 0.759 5.309 4.550 0.000 0.000 0.335 354 Y C -0.781 174.964 175.900 -0.258 0.000 1.287 354 Y CA -1.396 56.553 58.100 -0.252 0.000 1.068 354 Y CB 0.778 38.857 38.460 -0.635 0.000 1.340 354 Y HN 0.722 nan 8.280 nan 0.000 0.449 355 S N -0.197 115.344 115.700 -0.265 0.000 2.632 355 S HA 0.361 4.831 4.470 0.000 0.000 0.289 355 S C 0.032 174.529 174.600 -0.171 0.000 1.115 355 S CA -0.626 57.244 58.200 -0.550 0.000 0.889 355 S CB 2.104 65.086 63.200 -0.364 0.000 1.116 355 S HN 0.970 nan 8.310 nan 0.000 0.486 356 K N 0.219 120.474 120.400 -0.241 0.000 2.283 356 K HA 0.015 4.335 4.320 0.000 0.000 0.202 356 K C 1.827 178.448 176.600 0.035 0.000 1.048 356 K CA 1.250 57.592 56.287 0.092 0.000 0.948 356 K CB -0.764 31.796 32.500 0.100 0.000 0.742 356 K HN 0.617 nan 8.250 nan 0.000 0.458 357 A N 2.467 125.254 122.820 -0.054 0.000 1.902 357 A HA -0.172 4.148 4.320 0.000 0.000 0.217 357 A C 2.321 179.935 177.584 0.049 0.000 1.181 357 A CA 2.158 54.183 52.037 -0.021 0.000 0.623 357 A CB -0.696 18.267 19.000 -0.063 0.000 0.818 357 A HN 0.593 nan 8.150 nan 0.000 0.443 358 S N -0.202 115.551 115.700 0.088 0.000 2.489 358 S HA 0.007 4.477 4.470 0.000 0.000 0.228 358 S C 1.103 175.886 174.600 0.305 0.000 0.995 358 S CA 0.752 59.066 58.200 0.190 0.000 0.934 358 S CB -1.342 61.998 63.200 0.234 0.000 0.771 358 S HN 0.790 nan 8.310 nan 0.000 0.522 359 T N 0.316 115.056 114.554 0.310 0.000 2.926 359 T HA 0.311 4.661 4.350 0.000 0.000 0.307 359 T C -1.713 173.121 174.700 0.222 0.000 1.059 359 T CA -1.263 61.054 62.100 0.363 0.000 1.122 359 T CB 0.540 69.630 68.868 0.370 0.000 0.972 359 T HN -0.053 nan 8.240 nan 0.000 0.545 360 P HA -0.081 nan 4.420 nan 0.000 0.215 360 P C 0.887 178.246 177.300 0.097 0.000 1.153 360 P CA 1.377 64.549 63.100 0.121 0.000 0.853 360 P CB 0.067 31.831 31.700 0.106 0.000 0.788 361 N N -3.925 114.843 118.700 0.114 0.000 2.428 361 N HA 0.173 4.913 4.740 0.000 0.000 0.249 361 N C 1.260 176.787 175.510 0.028 0.000 1.092 361 N CA 1.095 54.192 53.050 0.078 0.000 0.833 361 N CB -0.182 38.367 38.487 0.104 0.000 1.575 361 N HN 0.188 nan 8.380 nan 0.000 0.476 362 G N -1.415 107.400 108.800 0.026 0.000 4.213 362 G HA2 0.162 4.122 3.960 0.000 0.000 0.206 362 G HA3 0.162 4.122 3.960 0.000 0.000 0.206 362 G C -0.806 174.028 174.900 -0.111 0.000 1.421 362 G CA -0.390 44.611 45.100 -0.165 0.000 0.997 362 G HN 0.121 nan 8.290 nan 0.000 0.456 363 Y N 2.733 123.117 120.300 0.139 0.000 2.392 363 Y HA 0.451 5.001 4.550 0.000 0.000 0.323 363 Y C 0.186 176.181 175.900 0.158 0.000 1.291 363 Y CA -0.771 57.397 58.100 0.112 0.000 1.345 363 Y CB 0.528 38.997 38.460 0.014 0.000 1.320 363 Y HN 0.230 nan 8.280 nan 0.000 0.518 364 D N 0.368 120.874 120.400 0.177 0.000 2.401 364 D HA -0.028 4.612 4.640 0.000 0.000 0.254 364 D C -0.461 175.971 176.300 0.221 0.000 1.192 364 D CA -0.227 53.788 54.000 0.025 0.000 0.885 364 D CB -0.012 40.352 40.800 -0.727 0.000 1.147 364 D HN 0.864 nan 8.370 nan 0.000 0.478 365 N N 1.041 119.983 118.700 0.404 0.000 2.451 365 N HA 0.252 4.992 4.740 0.000 0.000 0.271 365 N C 0.411 176.150 175.510 0.382 0.000 1.410 365 N CA -0.978 52.281 53.050 0.349 0.000 0.884 365 N CB 0.875 39.552 38.487 0.315 0.000 1.332 365 N HN 0.371 nan 8.380 nan 0.000 0.498 366 G N 0.436 109.463 108.800 0.379 0.000 2.532 366 G HA2 0.393 4.353 3.960 0.000 0.000 0.291 366 G HA3 0.393 4.353 3.960 0.000 0.000 0.291 366 G C 0.130 175.129 174.900 0.165 0.000 1.349 366 G CA -0.935 44.294 45.100 0.214 0.000 1.038 366 G HN 0.278 nan 8.290 nan 0.000 0.518 367 I N 1.647 122.251 120.570 0.057 0.000 2.330 367 I HA 0.133 4.303 4.170 0.000 0.000 0.280 367 I C 0.423 176.637 176.117 0.161 0.000 1.069 367 I CA 0.161 61.461 61.300 -0.000 0.000 1.873 367 I CB -1.126 36.818 38.000 -0.093 0.000 1.476 367 I HN 0.243 nan 8.210 nan 0.000 0.813 368 I N -0.415 120.305 120.570 0.250 0.000 2.834 368 I HA 0.365 4.535 4.170 0.000 0.000 0.305 368 I C -0.363 175.999 176.117 0.408 0.000 1.008 368 I CA -0.379 61.115 61.300 0.325 0.000 1.273 368 I CB 1.678 39.836 38.000 0.264 0.000 1.432 368 I HN 0.441 nan 8.210 nan 0.000 0.557 369 W N 4.665 126.047 121.300 0.137 0.000 1.982 369 W HA 0.436 5.096 4.660 0.000 0.000 0.299 369 W C 0.396 176.929 176.519 0.023 0.000 1.011 369 W CA -0.352 57.053 57.345 0.099 0.000 1.324 369 W CB 1.585 31.110 29.460 0.109 0.000 1.372 369 W HN 0.938 nan 8.180 nan 0.000 0.323 370 A N 1.786 124.450 122.820 -0.261 0.000 1.954 370 A HA -0.352 3.968 4.320 0.000 0.000 0.222 370 A C 1.953 179.009 177.584 -0.880 0.000 1.199 370 A CA 3.228 54.863 52.037 -0.671 0.000 0.657 370 A CB -1.076 17.341 19.000 -0.973 0.000 0.823 370 A HN 0.660 nan 8.150 nan 0.000 0.463 371 T N -6.522 107.659 114.554 -0.620 0.000 3.163 371 T HA -0.033 4.317 4.350 0.000 0.000 0.260 371 T C 1.005 175.785 174.700 0.134 0.000 1.156 371 T CA 1.293 63.268 62.100 -0.207 0.000 1.072 371 T CB -0.169 68.597 68.868 -0.171 0.000 0.937 371 T HN 0.691 nan 8.240 nan 0.000 0.528 372 W N 0.709 121.988 121.300 -0.035 0.000 4.359 372 W HA 0.448 5.108 4.660 0.000 0.000 0.200 372 W C -0.355 176.160 176.519 -0.007 0.000 1.068 372 W CA -0.190 57.203 57.345 0.079 0.000 1.787 372 W CB 0.894 30.507 29.460 0.255 0.000 0.717 372 W HN -0.197 nan 8.180 nan 0.000 0.930 373 K N 0.322 120.705 120.400 -0.028 0.000 2.400 373 K HA 0.331 4.651 4.320 0.000 0.000 0.246 373 K C -0.208 176.336 176.600 -0.093 0.000 0.995 373 K CA -0.652 55.498 56.287 -0.230 0.000 0.840 373 K CB 1.035 33.379 32.500 -0.260 0.000 1.293 373 K HN -0.258 nan 8.250 nan 0.000 0.445 374 T N 0.272 114.793 114.554 -0.054 0.000 2.795 374 T HA 0.006 4.356 4.350 0.000 0.000 0.314 374 T C 1.280 176.009 174.700 0.048 0.000 1.069 374 T CA 0.155 62.271 62.100 0.026 0.000 1.071 374 T CB 0.381 69.304 68.868 0.092 0.000 0.988 374 T HN 0.601 nan 8.240 nan 0.000 0.543 375 R N 1.246 121.725 120.500 -0.036 0.000 2.323 375 R HA 0.055 4.395 4.340 0.000 0.000 0.198 375 R C 0.841 176.830 176.300 -0.519 0.000 0.988 375 R CA 0.457 56.397 56.100 -0.266 0.000 1.041 375 R CB 0.111 30.064 30.300 -0.579 0.000 0.926 375 R HN 0.581 nan 8.270 nan 0.000 0.476 376 W N 0.323 121.514 121.300 -0.181 0.000 2.599 376 W HA 0.259 4.919 4.660 0.000 0.000 0.396 376 W C -0.940 175.402 176.519 -0.294 0.000 0.944 376 W CA -1.115 55.857 57.345 -0.622 0.000 2.042 376 W CB 0.179 29.259 29.460 -0.633 0.000 1.184 376 W HN -0.013 nan 8.180 nan 0.000 0.604 377 Y N 2.024 122.402 120.300 0.130 0.000 2.328 377 Y HA 0.350 4.900 4.550 0.000 0.000 0.336 377 Y C 0.439 176.568 175.900 0.382 0.000 0.960 377 Y CA -0.443 57.812 58.100 0.258 0.000 1.134 377 Y CB 0.958 39.497 38.460 0.133 0.000 1.166 377 Y HN -0.125 nan 8.280 nan 0.000 0.464 378 S N 6.768 122.680 115.700 0.353 0.000 2.541 378 S HA 0.529 4.999 4.470 0.000 0.000 0.283 378 S C -0.198 174.536 174.600 0.224 0.000 1.196 378 S CA -1.081 57.267 58.200 0.247 0.000 1.062 378 S CB 0.917 64.141 63.200 0.039 0.000 1.009 378 S HN 0.647 nan 8.310 nan 0.000 0.502 379 M N 2.496 122.228 119.600 0.219 0.000 2.157 379 M HA 0.309 4.789 4.480 0.000 0.000 0.304 379 M C 1.442 177.616 176.300 -0.209 0.000 1.171 379 M CA -0.047 55.353 55.300 0.166 0.000 1.157 379 M CB 0.152 32.810 32.600 0.097 0.000 1.403 379 M HN 1.003 nan 8.290 nan 0.000 0.473 380 K N 0.393 120.485 120.400 -0.514 0.000 2.242 380 K HA 0.068 4.388 4.320 0.000 0.000 0.200 380 K C 0.028 176.352 176.600 -0.460 0.000 1.050 380 K CA 0.979 56.626 56.287 -1.066 0.000 0.981 380 K CB 0.671 32.245 32.500 -1.544 0.000 0.795 380 K HN 0.519 nan 8.250 nan 0.000 0.477 381 K N -0.775 119.458 120.400 -0.279 0.000 2.399 381 K HA 0.387 4.707 4.320 0.000 0.000 0.260 381 K C -1.159 175.345 176.600 -0.161 0.000 1.049 381 K CA -0.954 55.241 56.287 -0.153 0.000 0.890 381 K CB 2.251 34.661 32.500 -0.150 0.000 1.430 381 K HN -0.218 nan 8.250 nan 0.000 0.459 382 T N 0.304 114.759 114.554 -0.166 0.000 2.885 382 T HA 0.388 4.738 4.350 0.000 0.000 0.322 382 T C -1.762 172.794 174.700 -0.240 0.000 1.387 382 T CA -0.693 61.274 62.100 -0.222 0.000 1.041 382 T CB 1.891 70.625 68.868 -0.224 0.000 1.287 382 T HN 0.687 nan 8.240 nan 0.000 0.491 383 T N 1.911 116.290 114.554 -0.293 0.000 3.335 383 T HA 0.576 4.926 4.350 0.000 0.000 0.321 383 T C -1.114 173.352 174.700 -0.390 0.000 0.960 383 T CA -0.679 61.228 62.100 -0.322 0.000 1.034 383 T CB 0.374 69.080 68.868 -0.269 0.000 1.040 383 T HN 0.491 nan 8.240 nan 0.000 0.454 384 M N 4.811 124.103 119.600 -0.513 0.000 2.157 384 M HA 0.553 5.033 4.480 0.000 0.000 0.354 384 M C -0.438 175.463 176.300 -0.666 0.000 1.170 384 M CA -0.596 54.307 55.300 -0.661 0.000 1.060 384 M CB 1.467 33.428 32.600 -1.064 0.000 1.615 384 M HN 0.755 nan 8.290 nan 0.000 0.460 385 K N 3.607 123.818 120.400 -0.315 0.000 2.562 385 K HA 0.831 5.151 4.320 0.000 0.000 0.267 385 K C -1.380 175.363 176.600 0.237 0.000 0.938 385 K CA -0.952 55.311 56.287 -0.041 0.000 0.840 385 K CB 2.166 34.608 32.500 -0.095 0.000 1.390 385 K HN 0.801 nan 8.250 nan 0.000 0.428 386 I N -0.009 120.787 120.570 0.377 0.000 2.686 386 I HA 0.726 4.896 4.170 0.000 0.000 0.295 386 I C -1.586 174.667 176.117 0.227 0.000 1.114 386 I CA -1.169 60.331 61.300 0.333 0.000 1.038 386 I CB 1.886 39.980 38.000 0.156 0.000 1.238 386 I HN 0.849 nan 8.210 nan 0.000 0.420 387 I N 6.445 127.017 120.570 0.003 0.000 2.692 387 I HA 0.534 4.704 4.170 0.000 0.000 0.293 387 I C -2.629 173.305 176.117 -0.306 0.000 1.200 387 I CA -2.214 58.826 61.300 -0.433 0.000 1.036 387 I CB 3.147 40.252 38.000 -1.492 0.000 1.258 387 I HN 0.461 nan 8.210 nan 0.000 0.421 388 P HA 0.026 nan 4.420 nan 0.000 0.265 388 P C 0.244 177.373 177.300 -0.285 0.000 1.193 388 P CA 0.154 62.882 63.100 -0.620 0.000 0.765 388 P CB 0.329 31.611 31.700 -0.696 0.000 0.823 389 F N 4.409 124.208 119.950 -0.252 0.000 2.120 389 F HA -0.279 4.248 4.527 0.000 0.000 0.300 389 F C 1.931 177.656 175.800 -0.125 0.000 1.095 389 F CA 2.064 59.986 58.000 -0.129 0.000 1.249 389 F CB -0.504 38.462 39.000 -0.057 0.000 0.995 389 F HN 0.379 nan 8.300 nan 0.000 0.480 390 N N 0.281 118.978 118.700 -0.005 0.000 2.513 390 N HA -0.259 4.481 4.740 0.000 0.000 0.187 390 N C 1.882 177.273 175.510 -0.199 0.000 1.056 390 N CA 1.135 54.141 53.050 -0.074 0.000 0.907 390 N CB -0.564 37.909 38.487 -0.023 0.000 0.954 390 N HN 0.396 nan 8.380 nan 0.000 0.445 391 R N -0.067 120.270 120.500 -0.271 0.000 2.189 391 R HA 0.108 4.448 4.340 0.000 0.000 0.203 391 R C 2.144 178.273 176.300 -0.284 0.000 1.012 391 R CA -0.013 55.923 56.100 -0.273 0.000 1.015 391 R CB -0.065 30.041 30.300 -0.324 0.000 0.938 391 R HN 0.143 nan 8.270 nan 0.000 0.472 392 L N 0.161 121.166 121.223 -0.363 0.000 2.005 392 L HA -0.063 4.277 4.340 0.000 0.000 0.207 392 L C 2.059 178.782 176.870 -0.245 0.000 1.072 392 L CA 2.394 57.063 54.840 -0.285 0.000 0.744 392 L CB -1.235 40.629 42.059 -0.326 0.000 0.895 392 L HN 0.152 nan 8.230 nan 0.000 0.433 393 T N -0.909 113.443 114.554 -0.338 0.000 2.812 393 T HA -0.038 4.312 4.350 0.000 0.000 0.264 393 T C 1.828 176.450 174.700 -0.130 0.000 1.042 393 T CA 1.327 63.298 62.100 -0.215 0.000 1.140 393 T CB -0.103 68.639 68.868 -0.211 0.000 0.870 393 T HN 0.271 nan 8.240 nan 0.000 0.445 394 I N 1.023 121.512 120.570 -0.134 0.000 3.059 394 I HA 0.256 4.426 4.170 0.000 0.000 0.270 394 I C 1.734 177.802 176.117 -0.083 0.000 1.238 394 I CA 0.815 62.062 61.300 -0.088 0.000 1.478 394 I CB -2.004 35.949 38.000 -0.078 0.000 1.097 394 I HN 0.530 nan 8.210 nan 0.000 0.455 395 G N 0.000 108.740 108.800 -0.100 0.000 5.446 395 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 395 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 395 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925