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 1dxr_1_C DATA FIRST_RESID 1 DATA SEQUENCE CFEPPPATTT QTGFRGLSMG EVLHPATVKA KKERDAQYPP ALAAVKAEGP DATA SEQUENCE PVSQVYKNVK VLGNLTEAEF LRTMTAITEW VSPQEGCTYC HDENNLASEA DATA SEQUENCE KYPYVVARRM LEMTRAINTN WTQHVAQTGV TCYTCHRGTP LPPYVRYLEP DATA SEQUENCE TLPLNNRETP THVERVETRS GYVVRLAKYT AYSALNYDPF TMFLANDKRQ DATA SEQUENCE VRVVPQTALP LVGVSRGKER RPLSDAYATF ALMMSISDSL GTNCTFCHNA DATA SEQUENCE QTFESWGKKS TPQRAIAWWG IRMVRDLNMN YLAPLNASLP ASRLGRQGEA DATA SEQUENCE PQADCRTCHQ GVTKPLFGAS RLKDYPELGP IK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.605 174.990 -0.641 0.000 1.270 1 C CA 0.000 58.788 59.018 -0.383 0.000 1.963 1 C CB 0.000 27.497 27.740 -0.404 0.000 2.134 2 F N 1.571 121.481 119.950 -0.067 0.000 2.629 2 F HA 0.653 5.180 4.527 -0.000 0.000 0.316 2 F C 0.005 175.735 175.800 -0.117 0.000 1.081 2 F CA -0.636 57.314 58.000 -0.083 0.000 0.954 2 F CB 1.516 40.483 39.000 -0.057 0.000 1.337 2 F HN 0.268 nan 8.300 nan 0.000 0.474 3 E N 2.676 122.941 120.200 0.109 0.000 2.185 3 E HA 0.359 4.709 4.350 -0.000 0.000 0.261 3 E C -2.490 174.090 176.600 -0.034 0.000 0.879 3 E CA -1.954 54.350 56.400 -0.161 0.000 0.756 3 E CB 1.603 30.989 29.700 -0.524 0.000 1.152 3 E HN 0.197 nan 8.360 nan 0.000 0.416 4 P HA 0.180 nan 4.420 nan 0.000 0.275 4 P C -2.452 174.935 177.300 0.144 0.000 1.228 4 P CA -1.202 61.958 63.100 0.100 0.000 0.786 4 P CB 0.107 31.871 31.700 0.107 0.000 0.927 5 P HA 0.228 nan 4.420 nan 0.000 0.272 5 P C -2.202 175.138 177.300 0.066 0.000 1.240 5 P CA -0.978 62.165 63.100 0.071 0.000 0.791 5 P CB -1.014 30.702 31.700 0.027 0.000 0.978 6 P HA 0.355 nan 4.420 nan 0.000 0.277 6 P C -0.982 176.360 177.300 0.071 0.000 1.240 6 P CA -0.434 62.692 63.100 0.043 0.000 0.798 6 P CB 0.584 32.297 31.700 0.022 0.000 0.979 7 A N 1.317 124.176 122.820 0.066 0.000 2.306 7 A HA 0.540 4.860 4.320 -0.000 0.000 0.314 7 A C 0.091 177.705 177.584 0.050 0.000 1.164 7 A CA -0.403 51.682 52.037 0.079 0.000 0.822 7 A CB 0.146 19.187 19.000 0.069 0.000 1.130 7 A HN 0.494 nan 8.150 nan 0.000 0.496 8 T N 2.493 117.078 114.554 0.050 0.000 2.749 8 T HA 0.520 4.870 4.350 -0.000 0.000 0.295 8 T C 0.327 175.053 174.700 0.044 0.000 0.936 8 T CA 0.215 62.339 62.100 0.040 0.000 1.060 8 T CB 0.317 69.209 68.868 0.039 0.000 0.904 8 T HN 0.868 nan 8.240 nan 0.000 0.500 9 T N 0.216 114.792 114.554 0.038 0.000 2.863 9 T HA 0.774 5.124 4.350 -0.000 0.000 0.285 9 T C 0.088 174.814 174.700 0.043 0.000 1.009 9 T CA -0.961 61.163 62.100 0.040 0.000 0.989 9 T CB 1.755 70.642 68.868 0.031 0.000 1.004 9 T HN 0.562 nan 8.240 nan 0.000 0.455 10 T N -0.326 114.262 114.554 0.055 0.000 2.927 10 T HA 0.632 4.982 4.350 -0.000 0.000 0.286 10 T C -0.748 173.983 174.700 0.052 0.000 1.040 10 T CA -0.931 61.205 62.100 0.059 0.000 1.010 10 T CB 1.952 70.873 68.868 0.090 0.000 1.177 10 T HN 0.841 nan 8.240 nan 0.000 0.546 11 Q N 0.218 120.044 119.800 0.042 0.000 2.331 11 Q HA 0.515 4.855 4.340 -0.000 0.000 0.267 11 Q C -0.066 175.954 176.000 0.033 0.000 1.006 11 Q CA -0.660 55.159 55.803 0.026 0.000 0.818 11 Q CB 1.564 30.301 28.738 -0.001 0.000 1.276 11 Q HN 1.002 nan 8.270 nan 0.000 0.450 12 T N -0.379 114.196 114.554 0.035 0.000 3.111 12 T HA 0.484 4.834 4.350 -0.000 0.000 0.284 12 T C 0.311 175.020 174.700 0.015 0.000 0.983 12 T CA 0.115 62.227 62.100 0.019 0.000 0.900 12 T CB 0.744 69.626 68.868 0.022 0.000 1.132 12 T HN 0.514 nan 8.240 nan 0.000 0.531 13 G N 0.625 109.443 108.800 0.029 0.000 2.708 13 G HA2 0.552 4.512 3.960 -0.000 0.000 0.289 13 G HA3 0.552 4.512 3.960 -0.000 0.000 0.289 13 G C -1.371 173.579 174.900 0.083 0.000 1.416 13 G CA -1.098 44.037 45.100 0.059 0.000 0.829 13 G HN 0.190 nan 8.290 nan 0.000 0.480 14 F N 2.066 122.006 119.950 -0.017 0.000 2.629 14 F HA 0.218 4.745 4.527 -0.000 0.000 0.369 14 F C 1.775 177.569 175.800 -0.011 0.000 1.125 14 F CA -0.441 57.551 58.000 -0.013 0.000 1.330 14 F CB 0.627 39.617 39.000 -0.017 0.000 1.071 14 F HN 0.573 nan 8.300 nan 0.000 0.595 15 R N 3.966 123.930 120.500 -0.895 0.000 2.585 15 R HA 0.343 4.683 4.340 -0.000 0.000 0.275 15 R C 0.762 176.828 176.300 -0.389 0.000 1.018 15 R CA 0.443 56.201 56.100 -0.570 0.000 1.072 15 R CB -0.419 29.541 30.300 -0.567 0.000 0.953 15 R HN 1.224 nan 8.270 nan 0.000 0.419 16 G N 2.056 110.757 108.800 -0.165 0.000 2.176 16 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 16 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 16 G C 0.404 175.304 174.900 -0.000 0.000 0.979 16 G CA 0.208 45.272 45.100 -0.061 0.000 0.641 16 G HN 0.567 nan 8.290 nan 0.000 0.530 17 L N 0.356 121.585 121.223 0.009 0.000 2.640 17 L HA 0.412 4.752 4.340 -0.000 0.000 0.230 17 L C 1.788 178.663 176.870 0.007 0.000 1.123 17 L CA 0.664 55.521 54.840 0.028 0.000 0.900 17 L CB 0.372 42.468 42.059 0.062 0.000 1.146 17 L HN 0.422 nan 8.230 nan 0.000 0.484 18 S N 1.037 116.736 115.700 -0.001 0.000 3.631 18 S HA -0.196 4.274 4.470 -0.000 0.000 0.366 18 S C 0.187 174.798 174.600 0.018 0.000 0.993 18 S CA 0.572 58.775 58.200 0.005 0.000 1.167 18 S CB -0.854 62.349 63.200 0.004 0.000 0.909 18 S HN 0.333 nan 8.310 nan 0.000 0.478 19 M N 0.992 120.606 119.600 0.022 0.000 2.268 19 M HA 0.637 5.117 4.480 -0.000 0.000 0.344 19 M C 0.640 176.972 176.300 0.053 0.000 1.106 19 M CA 0.302 55.627 55.300 0.041 0.000 1.010 19 M CB 1.993 34.614 32.600 0.035 0.000 1.649 19 M HN 0.514 nan 8.290 nan 0.000 0.443 20 G N 1.987 110.837 108.800 0.084 0.000 2.341 20 G HA2 0.116 4.076 3.960 -0.000 0.000 0.293 20 G HA3 0.116 4.076 3.960 -0.000 0.000 0.293 20 G C -1.857 173.118 174.900 0.125 0.000 1.298 20 G CA -1.033 44.132 45.100 0.109 0.000 0.868 20 G HN 0.618 nan 8.290 nan 0.000 0.540 21 E N -1.062 119.218 120.200 0.133 0.000 2.343 21 E HA 0.491 4.841 4.350 -0.000 0.000 0.269 21 E C -0.570 176.064 176.600 0.057 0.000 1.047 21 E CA -0.501 55.951 56.400 0.086 0.000 0.874 21 E CB 2.187 31.929 29.700 0.071 0.000 1.033 21 E HN 0.303 nan 8.360 nan 0.000 0.409 22 V N 4.129 124.067 119.914 0.039 0.000 2.409 22 V HA 0.243 4.363 4.120 -0.000 0.000 0.290 22 V C -0.918 175.202 176.094 0.043 0.000 1.017 22 V CA -0.799 61.526 62.300 0.042 0.000 0.841 22 V CB 0.949 32.796 31.823 0.040 0.000 1.003 22 V HN 0.433 nan 8.190 nan 0.000 0.426 23 L N 3.496 124.753 121.223 0.058 0.000 2.362 23 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 23 L C -0.423 176.521 176.870 0.125 0.000 1.002 23 L CA -0.742 54.142 54.840 0.073 0.000 0.818 23 L CB 1.563 43.657 42.059 0.058 0.000 1.298 23 L HN 0.720 nan 8.230 nan 0.000 0.420 24 H N 4.321 123.404 119.070 0.023 0.000 2.652 24 H HA 0.364 4.920 4.556 -0.000 0.000 0.298 24 H C -1.915 173.431 175.328 0.030 0.000 1.076 24 H CA -1.766 54.298 56.048 0.026 0.000 1.360 24 H CB 1.418 31.195 29.762 0.024 0.000 1.421 24 H HN 0.289 nan 8.280 nan 0.000 0.464 25 P HA -0.154 nan 4.420 nan 0.000 0.218 25 P C 0.960 178.122 177.300 -0.231 0.000 1.148 25 P CA 1.935 64.920 63.100 -0.192 0.000 0.822 25 P CB 0.200 31.804 31.700 -0.160 0.000 0.784 26 A N -1.096 121.451 122.820 -0.455 0.000 1.930 26 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 26 A C 2.178 179.728 177.584 -0.058 0.000 1.175 26 A CA 2.089 53.990 52.037 -0.227 0.000 0.627 26 A CB -1.737 17.135 19.000 -0.213 0.000 0.815 26 A HN 0.150 nan 8.150 nan 0.000 0.443 27 T N -0.348 114.213 114.554 0.011 0.000 2.777 27 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 27 T C 1.867 176.617 174.700 0.085 0.000 1.040 27 T CA 1.519 63.677 62.100 0.097 0.000 1.141 27 T CB -0.362 68.600 68.868 0.156 0.000 0.868 27 T HN 0.150 nan 8.240 nan 0.000 0.444 28 V N 1.826 121.784 119.914 0.073 0.000 2.343 28 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 28 V C 2.557 178.683 176.094 0.054 0.000 1.051 28 V CA 1.552 63.928 62.300 0.127 0.000 1.036 28 V CB -0.539 31.350 31.823 0.111 0.000 0.654 28 V HN 0.453 nan 8.190 nan 0.000 0.451 29 K N 0.507 120.899 120.400 -0.014 0.000 2.057 29 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 29 K C 2.172 178.750 176.600 -0.035 0.000 1.049 29 K CA 1.698 57.951 56.287 -0.056 0.000 0.931 29 K CB -0.297 32.170 32.500 -0.055 0.000 0.714 29 K HN 0.412 nan 8.250 nan 0.000 0.440 30 A N 1.517 124.343 122.820 0.009 0.000 1.902 30 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 30 A C 1.966 179.584 177.584 0.058 0.000 1.181 30 A CA 1.629 53.685 52.037 0.032 0.000 0.623 30 A CB -0.315 18.715 19.000 0.049 0.000 0.818 30 A HN 0.338 nan 8.150 nan 0.000 0.443 31 K N -0.342 120.123 120.400 0.108 0.000 2.097 31 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 31 K C 2.100 178.801 176.600 0.169 0.000 1.050 31 K CA 1.394 57.808 56.287 0.211 0.000 0.938 31 K CB -0.125 32.588 32.500 0.354 0.000 0.718 31 K HN 0.383 nan 8.250 nan 0.000 0.442 32 K N 1.024 121.331 120.400 -0.154 0.000 2.057 32 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 32 K C 1.964 178.444 176.600 -0.200 0.000 1.049 32 K CA 1.517 57.458 56.287 -0.576 0.000 0.931 32 K CB 0.051 32.185 32.500 -0.610 0.000 0.714 32 K HN 0.189 nan 8.250 nan 0.000 0.440 33 E N 0.031 120.179 120.200 -0.086 0.000 2.047 33 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 33 E C 2.127 178.750 176.600 0.037 0.000 0.987 33 E CA 0.769 57.156 56.400 -0.022 0.000 0.799 33 E CB 0.020 29.715 29.700 -0.008 0.000 0.752 33 E HN 0.174 nan 8.360 nan 0.000 0.449 34 R N 0.919 121.458 120.500 0.067 0.000 2.083 34 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 34 R C 1.169 177.555 176.300 0.145 0.000 1.137 34 R CA 1.963 58.126 56.100 0.105 0.000 0.951 34 R CB -0.032 30.336 30.300 0.114 0.000 0.851 34 R HN 0.089 nan 8.270 nan 0.000 0.434 35 D N -0.176 120.323 120.400 0.165 0.000 2.317 35 D HA -0.001 4.639 4.640 -0.000 0.000 0.211 35 D C 1.381 177.807 176.300 0.210 0.000 0.966 35 D CA 0.964 55.099 54.000 0.225 0.000 0.876 35 D CB 0.077 41.086 40.800 0.349 0.000 0.927 35 D HN 0.356 nan 8.370 nan 0.000 0.519 36 A N 0.496 123.388 122.820 0.120 0.000 2.172 36 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 36 A C 1.835 179.491 177.584 0.120 0.000 1.154 36 A CA 0.690 52.784 52.037 0.095 0.000 0.701 36 A CB -0.403 18.610 19.000 0.022 0.000 0.789 36 A HN 0.202 nan 8.150 nan 0.000 0.465 37 Q N -1.374 118.518 119.800 0.154 0.000 2.488 37 Q HA -0.063 4.277 4.340 -0.000 0.000 0.211 37 Q C -0.177 175.897 176.000 0.124 0.000 0.967 37 Q CA -0.132 55.763 55.803 0.153 0.000 0.926 37 Q CB -0.173 28.682 28.738 0.195 0.000 0.992 37 Q HN 0.653 nan 8.270 nan 0.000 0.506 38 Y N 3.191 123.456 120.300 -0.059 0.000 2.846 38 Y HA -0.020 4.530 4.550 -0.000 0.000 0.352 38 Y C -2.077 173.674 175.900 -0.250 0.000 1.298 38 Y CA -2.645 55.208 58.100 -0.411 0.000 1.634 38 Y CB -0.170 38.210 38.460 -0.135 0.000 1.214 38 Y HN 0.057 nan 8.280 nan 0.000 0.529 39 P HA 0.043 nan 4.420 nan 0.000 0.267 39 P C -2.477 174.801 177.300 -0.038 0.000 1.200 39 P CA -0.685 62.419 63.100 0.006 0.000 0.772 39 P CB 0.051 31.774 31.700 0.038 0.000 0.855 40 P HA 0.109 nan 4.420 nan 0.000 0.274 40 P C -0.681 176.628 177.300 0.014 0.000 1.246 40 P CA -0.318 62.752 63.100 -0.050 0.000 0.795 40 P CB 0.466 32.145 31.700 -0.035 0.000 1.006 41 A N 2.426 125.263 122.820 0.028 0.000 2.540 41 A HA 0.148 4.468 4.320 -0.000 0.000 0.239 41 A C 0.684 178.285 177.584 0.028 0.000 1.061 41 A CA -0.176 51.918 52.037 0.095 0.000 0.758 41 A CB -0.860 18.115 19.000 -0.041 0.000 0.991 41 A HN 0.513 nan 8.150 nan 0.000 0.502 42 L N 1.657 122.924 121.223 0.073 0.000 2.483 42 L HA 0.245 4.585 4.340 -0.000 0.000 0.276 42 L C 1.288 178.123 176.870 -0.058 0.000 1.213 42 L CA -0.154 54.688 54.840 0.003 0.000 0.843 42 L CB 0.204 42.280 42.059 0.028 0.000 1.107 42 L HN 0.872 nan 8.230 nan 0.000 0.487 43 A N 2.537 125.328 122.820 -0.047 0.000 2.555 43 A HA 0.384 4.704 4.320 -0.000 0.000 0.233 43 A C 0.498 178.041 177.584 -0.069 0.000 1.060 43 A CA 0.116 52.120 52.037 -0.055 0.000 0.759 43 A CB 0.044 19.023 19.000 -0.036 0.000 0.995 43 A HN 0.835 nan 8.150 nan 0.000 0.506 44 A N 1.327 124.102 122.820 -0.077 0.000 2.407 44 A HA 0.512 4.832 4.320 -0.000 0.000 0.248 44 A C 0.442 178.000 177.584 -0.043 0.000 1.082 44 A CA 0.319 52.310 52.037 -0.077 0.000 0.785 44 A CB -0.151 18.805 19.000 -0.074 0.000 1.020 44 A HN 2.145 nan 8.150 nan 0.000 0.489 45 V N -0.431 119.465 119.914 -0.031 0.000 2.815 45 V HA 0.680 4.800 4.120 -0.000 0.000 0.314 45 V C -0.172 175.918 176.094 -0.006 0.000 1.064 45 V CA -1.173 61.121 62.300 -0.010 0.000 0.952 45 V CB 1.421 33.248 31.823 0.007 0.000 1.020 45 V HN 0.935 nan 8.190 nan 0.000 0.439 46 K N 2.387 122.786 120.400 -0.002 0.000 2.249 46 K HA 0.669 4.989 4.320 -0.000 0.000 0.280 46 K C 0.257 176.861 176.600 0.007 0.000 1.033 46 K CA 0.068 56.355 56.287 -0.000 0.000 0.946 46 K CB 1.194 33.692 32.500 -0.002 0.000 1.005 46 K HN 1.161 nan 8.250 nan 0.000 0.469 47 A N 5.084 127.909 122.820 0.008 0.000 2.666 47 A HA 0.121 4.441 4.320 -0.000 0.000 0.301 47 A C -0.864 176.724 177.584 0.006 0.000 1.470 47 A CA -0.138 51.907 52.037 0.013 0.000 1.159 47 A CB -0.337 18.672 19.000 0.016 0.000 1.116 47 A HN 0.801 nan 8.150 nan 0.000 0.548 48 E N 1.258 121.460 120.200 0.003 0.000 2.171 48 E HA 0.643 4.993 4.350 -0.000 0.000 0.271 48 E C 0.419 177.011 176.600 -0.013 0.000 0.916 48 E CA 0.000 56.398 56.400 -0.005 0.000 0.774 48 E CB 1.793 31.491 29.700 -0.005 0.000 1.128 48 E HN 1.108 nan 8.360 nan 0.000 0.403 49 G N 2.899 111.687 108.800 -0.020 0.000 2.434 49 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.671 49 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.671 49 G C -2.689 172.187 174.900 -0.041 0.000 1.280 49 G CA -1.118 43.961 45.100 -0.035 0.000 0.975 49 G HN 0.482 nan 8.290 nan 0.000 0.510 50 P HA 0.408 nan 4.420 nan 0.000 0.274 50 P C -2.505 174.751 177.300 -0.073 0.000 1.237 50 P CA -1.053 62.010 63.100 -0.062 0.000 0.793 50 P CB 0.275 31.929 31.700 -0.077 0.000 0.977 51 P HA -0.066 nan 4.420 nan 0.000 0.266 51 P C 1.186 178.417 177.300 -0.115 0.000 1.195 51 P CA 0.037 63.106 63.100 -0.051 0.000 0.768 51 P CB 0.431 32.120 31.700 -0.019 0.000 0.838 52 V N 0.399 120.221 119.914 -0.154 0.000 3.241 52 V HA -0.172 3.948 4.120 -0.000 0.000 0.269 52 V C 2.001 177.992 176.094 -0.172 0.000 1.151 52 V CA 1.768 63.885 62.300 -0.305 0.000 1.158 52 V CB -2.030 29.549 31.823 -0.407 0.000 0.764 52 V HN 0.591 nan 8.190 nan 0.000 0.508 53 S N 0.322 115.975 115.700 -0.078 0.000 2.399 53 S HA -0.266 4.204 4.470 -0.000 0.000 0.231 53 S C 1.851 176.428 174.600 -0.039 0.000 1.022 53 S CA 1.701 59.884 58.200 -0.028 0.000 0.983 53 S CB -0.432 62.768 63.200 -0.001 0.000 0.803 53 S HN 0.757 nan 8.310 nan 0.000 0.480 54 Q N 0.658 120.415 119.800 -0.072 0.000 2.084 54 Q HA 0.119 4.459 4.340 -0.000 0.000 0.194 54 Q C 2.476 178.408 176.000 -0.114 0.000 0.969 54 Q CA 1.017 56.776 55.803 -0.072 0.000 0.829 54 Q CB -0.473 28.224 28.738 -0.069 0.000 0.904 54 Q HN 0.409 nan 8.270 nan 0.000 0.464 55 V N 0.469 120.259 119.914 -0.208 0.000 2.250 55 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 55 V C 0.912 176.824 176.094 -0.303 0.000 1.060 55 V CA 1.673 63.771 62.300 -0.337 0.000 1.030 55 V CB -0.622 30.838 31.823 -0.605 0.000 0.643 55 V HN 0.193 nan 8.190 nan 0.000 0.445 56 Y N -0.570 119.655 120.300 -0.124 0.000 2.565 56 Y HA 0.417 4.967 4.550 -0.000 0.000 0.325 56 Y C 1.353 177.211 175.900 -0.069 0.000 1.221 56 Y CA -1.522 56.504 58.100 -0.123 0.000 1.316 56 Y CB 0.743 39.062 38.460 -0.234 0.000 1.404 56 Y HN -0.161 nan 8.280 nan 0.000 0.527 57 K N -0.208 120.295 120.400 0.171 0.000 2.262 57 K HA 0.041 4.361 4.320 -0.000 0.000 0.200 57 K C 0.151 176.804 176.600 0.090 0.000 1.058 57 K CA 0.702 57.046 56.287 0.095 0.000 0.974 57 K CB 0.282 32.827 32.500 0.074 0.000 0.910 57 K HN 0.337 nan 8.250 nan 0.000 0.484 58 N N 0.903 119.671 118.700 0.113 0.000 2.642 58 N HA 0.103 4.843 4.740 -0.000 0.000 0.308 58 N C -1.826 173.792 175.510 0.181 0.000 1.914 58 N CA -0.103 53.030 53.050 0.138 0.000 0.893 58 N CB 0.874 39.450 38.487 0.149 0.000 1.322 58 N HN -0.234 nan 8.380 nan 0.000 0.490 59 V N 2.000 121.998 119.914 0.139 0.000 2.328 59 V HA 0.336 4.456 4.120 -0.000 0.000 0.278 59 V C 0.955 177.132 176.094 0.140 0.000 1.021 59 V CA -0.440 61.953 62.300 0.156 0.000 0.838 59 V CB 1.465 33.337 31.823 0.083 0.000 0.999 59 V HN 0.226 nan 8.190 nan 0.000 0.447 60 K N 3.029 123.521 120.400 0.152 0.000 2.313 60 K HA 0.185 4.505 4.320 -0.000 0.000 0.197 60 K C 1.314 177.985 176.600 0.119 0.000 1.061 60 K CA 0.650 57.010 56.287 0.122 0.000 0.980 60 K CB 0.921 33.493 32.500 0.119 0.000 0.888 60 K HN 0.527 nan 8.250 nan 0.000 0.502 61 V N 0.584 120.581 119.914 0.138 0.000 2.806 61 V HA 0.077 4.197 4.120 -0.000 0.000 0.239 61 V C 1.549 177.734 176.094 0.152 0.000 1.113 61 V CA 0.600 62.977 62.300 0.128 0.000 1.137 61 V CB 0.145 32.034 31.823 0.109 0.000 0.865 61 V HN 0.049 nan 8.190 nan 0.000 0.482 62 L N 1.066 122.422 121.223 0.222 0.000 2.848 62 L HA 0.362 4.702 4.340 -0.000 0.000 0.240 62 L C 2.048 179.083 176.870 0.274 0.000 1.232 62 L CA 0.395 55.399 54.840 0.272 0.000 1.031 62 L CB -0.245 42.032 42.059 0.363 0.000 1.338 62 L HN 0.359 nan 8.230 nan 0.000 0.509 63 G N 1.100 110.004 108.800 0.174 0.000 2.498 63 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 63 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 63 G C 1.369 176.315 174.900 0.077 0.000 1.119 63 G CA 0.769 45.931 45.100 0.102 0.000 0.766 63 G HN 0.601 nan 8.290 nan 0.000 0.552 64 N N 0.249 119.007 118.700 0.097 0.000 2.467 64 N HA 0.038 4.778 4.740 -0.000 0.000 0.184 64 N C 0.795 176.355 175.510 0.083 0.000 1.106 64 N CA -0.100 52.993 53.050 0.073 0.000 0.892 64 N CB -0.257 38.272 38.487 0.069 0.000 0.969 64 N HN 0.238 nan 8.380 nan 0.000 0.454 65 L N 1.763 123.067 121.223 0.136 0.000 2.417 65 L HA 0.144 4.484 4.340 -0.000 0.000 0.268 65 L C 1.028 177.960 176.870 0.104 0.000 1.158 65 L CA -0.474 54.460 54.840 0.157 0.000 0.819 65 L CB 0.778 43.008 42.059 0.285 0.000 1.112 65 L HN 0.148 nan 8.230 nan 0.000 0.458 66 T N -2.044 112.558 114.554 0.081 0.000 2.766 66 T HA 0.055 4.405 4.350 -0.000 0.000 0.295 66 T C 0.967 175.710 174.700 0.072 0.000 1.024 66 T CA -0.554 61.567 62.100 0.035 0.000 1.018 66 T CB 1.144 70.027 68.868 0.024 0.000 1.002 66 T HN 0.662 nan 8.240 nan 0.000 0.532 67 E N 0.665 120.864 120.200 -0.001 0.000 2.049 67 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 67 E C 2.456 179.157 176.600 0.168 0.000 1.007 67 E CA 1.450 57.878 56.400 0.047 0.000 0.809 67 E CB -0.519 29.146 29.700 -0.058 0.000 0.749 67 E HN 0.822 nan 8.360 nan 0.000 0.450 68 A N 1.141 124.022 122.820 0.102 0.000 1.908 68 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 68 A C 1.902 179.557 177.584 0.118 0.000 1.181 68 A CA 1.705 53.800 52.037 0.096 0.000 0.627 68 A CB -0.486 18.546 19.000 0.053 0.000 0.818 68 A HN 0.243 nan 8.150 nan 0.000 0.445 69 E N -1.496 118.779 120.200 0.126 0.000 2.051 69 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 69 E C 1.797 178.510 176.600 0.189 0.000 0.991 69 E CA 1.299 57.778 56.400 0.131 0.000 0.799 69 E CB -0.286 29.487 29.700 0.121 0.000 0.748 69 E HN 0.695 nan 8.360 nan 0.000 0.449 70 F N 1.313 121.323 119.950 0.100 0.000 2.134 70 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 70 F C 1.930 177.791 175.800 0.101 0.000 1.097 70 F CA 1.261 59.336 58.000 0.126 0.000 1.264 70 F CB 0.030 39.153 39.000 0.205 0.000 1.001 70 F HN -0.081 nan 8.300 nan 0.000 0.479 71 L N -0.245 121.153 121.223 0.290 0.000 2.217 71 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 71 L C 2.581 179.464 176.870 0.022 0.000 1.107 71 L CA 1.016 55.946 54.840 0.149 0.000 0.783 71 L CB -0.611 41.559 42.059 0.185 0.000 0.919 71 L HN 0.090 nan 8.230 nan 0.000 0.442 72 R N -0.076 120.449 120.500 0.041 0.000 2.081 72 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 72 R C 2.161 178.452 176.300 -0.016 0.000 1.131 72 R CA 2.043 58.156 56.100 0.022 0.000 0.960 72 R CB -0.232 30.102 30.300 0.056 0.000 0.856 72 R HN 0.232 nan 8.270 nan 0.000 0.436 73 T N 1.101 115.627 114.554 -0.047 0.000 2.708 73 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 73 T C 1.816 176.358 174.700 -0.264 0.000 1.037 73 T CA 1.360 63.380 62.100 -0.135 0.000 1.146 73 T CB -0.067 68.699 68.868 -0.170 0.000 0.865 73 T HN 0.162 nan 8.240 nan 0.000 0.435 74 M N 1.373 120.794 119.600 -0.297 0.000 2.159 74 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 74 M C 2.458 178.643 176.300 -0.191 0.000 1.063 74 M CA 1.408 56.560 55.300 -0.246 0.000 1.110 74 M CB -1.589 30.887 32.600 -0.206 0.000 1.374 74 M HN 0.269 nan 8.290 nan 0.000 0.411 75 T N 0.889 115.338 114.554 -0.175 0.000 2.821 75 T HA -0.010 4.340 4.350 -0.000 0.000 0.267 75 T C 1.928 176.441 174.700 -0.312 0.000 1.046 75 T CA 1.445 63.441 62.100 -0.174 0.000 1.139 75 T CB -0.235 68.565 68.868 -0.113 0.000 0.871 75 T HN 0.472 nan 8.240 nan 0.000 0.454 76 A N 1.267 123.810 122.820 -0.461 0.000 1.873 76 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 76 A C 2.284 179.192 177.584 -1.127 0.000 1.186 76 A CA 1.020 52.465 52.037 -0.986 0.000 0.616 76 A CB -0.784 17.419 19.000 -1.329 0.000 0.823 76 A HN 0.485 nan 8.150 nan 0.000 0.442 77 I N -0.176 120.024 120.570 -0.617 0.000 2.208 77 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 77 I C 2.511 178.543 176.117 -0.142 0.000 1.097 77 I CA 1.850 63.022 61.300 -0.214 0.000 1.363 77 I CB -0.523 37.401 38.000 -0.126 0.000 1.051 77 I HN 0.277 nan 8.210 nan 0.000 0.413 78 T N -0.469 113.981 114.554 -0.174 0.000 2.821 78 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 78 T C 1.789 176.435 174.700 -0.088 0.000 1.046 78 T CA 1.361 63.405 62.100 -0.094 0.000 1.139 78 T CB -0.195 68.630 68.868 -0.072 0.000 0.871 78 T HN 0.427 nan 8.240 nan 0.000 0.454 79 E N -0.573 119.523 120.200 -0.173 0.000 2.152 79 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 79 E C 1.707 178.347 176.600 0.067 0.000 0.983 79 E CA 0.813 57.140 56.400 -0.122 0.000 0.818 79 E CB 0.044 29.590 29.700 -0.256 0.000 0.758 79 E HN 0.544 nan 8.360 nan 0.000 0.467 80 W N -0.199 121.128 121.300 0.044 0.000 2.523 80 W HA 0.033 4.693 4.660 0.000 0.000 0.278 80 W C 1.886 178.453 176.519 0.081 0.000 1.236 80 W CA 0.292 57.737 57.345 0.166 0.000 1.306 80 W CB -0.313 29.227 29.460 0.134 0.000 1.101 80 W HN 0.036 nan 8.180 nan 0.000 0.577 81 V N -0.377 119.632 119.914 0.158 0.000 2.911 81 V HA 0.026 4.146 4.120 -0.000 0.000 0.237 81 V C 0.987 177.009 176.094 -0.119 0.000 1.156 81 V CA 1.457 63.718 62.300 -0.064 0.000 1.180 81 V CB -0.163 31.512 31.823 -0.247 0.000 0.932 81 V HN 0.071 nan 8.190 nan 0.000 0.483 82 S N -0.182 115.447 115.700 -0.118 0.000 2.399 82 S HA 0.317 4.787 4.470 -0.000 0.000 0.198 82 S C -1.680 172.863 174.600 -0.095 0.000 1.294 82 S CA -0.778 57.296 58.200 -0.211 0.000 1.237 82 S CB 0.922 63.916 63.200 -0.344 0.000 1.286 82 S HN 0.316 nan 8.310 nan 0.000 0.404 83 P HA -0.117 nan 4.420 nan 0.000 0.217 83 P C 1.344 178.635 177.300 -0.016 0.000 1.150 83 P CA 1.206 64.296 63.100 -0.016 0.000 0.832 83 P CB 0.244 31.956 31.700 0.020 0.000 0.787 84 Q N 0.087 119.870 119.800 -0.028 0.000 2.172 84 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 84 Q C 1.901 177.896 176.000 -0.007 0.000 0.964 84 Q CA 1.584 57.378 55.803 -0.016 0.000 0.855 84 Q CB -0.415 28.310 28.738 -0.021 0.000 0.918 84 Q HN 0.255 nan 8.270 nan 0.000 0.444 85 E N -1.369 118.816 120.200 -0.024 0.000 2.216 85 E HA 0.301 4.651 4.350 -0.000 0.000 0.192 85 E C 0.627 177.271 176.600 0.073 0.000 0.973 85 E CA 0.609 57.033 56.400 0.040 0.000 0.851 85 E CB 0.305 30.037 29.700 0.054 0.000 0.804 85 E HN 0.336 nan 8.360 nan 0.000 0.477 86 G N -0.267 108.561 108.800 0.046 0.000 2.698 86 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.225 86 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.225 86 G C 0.969 175.926 174.900 0.094 0.000 1.345 86 G CA -0.552 44.579 45.100 0.053 0.000 0.871 86 G HN 0.211 nan 8.290 nan 0.000 0.540 87 C N -0.044 119.307 119.300 0.085 0.000 2.411 87 C HA -0.012 4.448 4.460 -0.000 0.000 0.279 87 C C 3.204 178.307 174.990 0.188 0.000 1.288 87 C CA 2.400 61.501 59.018 0.139 0.000 1.764 87 C CB -1.724 26.074 27.740 0.097 0.000 1.974 87 C HN 1.262 nan 8.230 nan 0.000 0.498 88 T N -2.487 112.148 114.554 0.134 0.000 3.163 88 T HA -0.132 4.218 4.350 -0.000 0.000 0.260 88 T C 1.384 176.120 174.700 0.061 0.000 1.156 88 T CA 0.617 62.781 62.100 0.107 0.000 1.072 88 T CB -0.613 68.296 68.868 0.069 0.000 0.937 88 T HN 0.566 nan 8.240 nan 0.000 0.528 89 Y N 1.234 121.531 120.300 -0.005 0.000 2.207 89 Y HA -0.123 4.427 4.550 -0.000 0.000 0.287 89 Y C 2.232 178.070 175.900 -0.104 0.000 1.156 89 Y CA 0.578 58.646 58.100 -0.053 0.000 1.182 89 Y CB -0.461 37.964 38.460 -0.058 0.000 0.979 89 Y HN 0.389 nan 8.280 nan 0.000 0.521 90 C N -1.620 117.591 119.300 -0.149 0.000 3.097 90 C HA 0.248 4.708 4.460 -0.000 0.000 0.335 90 C C 0.280 175.126 174.990 -0.241 0.000 1.283 90 C CA -0.419 58.445 59.018 -0.257 0.000 1.778 90 C CB -0.645 26.940 27.740 -0.259 0.000 2.365 90 C HN 0.283 nan 8.230 nan 0.000 0.627 91 H N 1.409 120.495 119.070 0.027 0.000 2.472 91 H HA 0.254 4.810 4.556 0.000 0.000 0.338 91 H C -0.947 174.368 175.328 -0.022 0.000 1.133 91 H CA -0.060 56.009 56.048 0.035 0.000 1.216 91 H CB 0.989 30.782 29.762 0.052 0.000 1.497 91 H HN 0.162 nan 8.280 nan 0.000 0.500 92 D N 2.017 122.468 120.400 0.086 0.000 2.401 92 D HA -0.040 4.600 4.640 -0.000 0.000 0.254 92 D C 0.612 176.947 176.300 0.059 0.000 1.192 92 D CA 0.237 54.259 54.000 0.037 0.000 0.885 92 D CB 0.747 41.544 40.800 -0.005 0.000 1.147 92 D HN 0.584 nan 8.370 nan 0.000 0.478 93 E N 2.603 122.826 120.200 0.039 0.000 2.171 93 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 93 E C 1.010 177.613 176.600 0.004 0.000 0.997 93 E CA 1.372 57.785 56.400 0.023 0.000 0.810 93 E CB -0.078 29.632 29.700 0.017 0.000 0.738 93 E HN 0.524 nan 8.360 nan 0.000 0.467 94 N N -0.400 118.302 118.700 0.004 0.000 2.325 94 N HA 0.018 4.758 4.740 -0.000 0.000 0.182 94 N C -0.316 175.191 175.510 -0.005 0.000 1.088 94 N CA 0.035 53.084 53.050 -0.002 0.000 0.879 94 N CB 0.484 38.969 38.487 -0.002 0.000 0.983 94 N HN -0.062 nan 8.380 nan 0.000 0.471 95 N N 0.598 119.296 118.700 -0.003 0.000 2.581 95 N HA 0.196 4.936 4.740 -0.000 0.000 0.279 95 N C -0.227 175.289 175.510 0.011 0.000 1.124 95 N CA -0.195 52.851 53.050 -0.007 0.000 0.833 95 N CB 0.892 39.368 38.487 -0.017 0.000 1.338 95 N HN -0.051 nan 8.380 nan 0.000 0.533 96 L N 1.208 122.428 121.223 -0.004 0.000 2.552 96 L HA 0.151 4.491 4.340 -0.000 0.000 0.227 96 L C 1.659 178.612 176.870 0.139 0.000 1.146 96 L CA 0.701 55.550 54.840 0.015 0.000 0.858 96 L CB -0.031 41.907 42.059 -0.202 0.000 0.969 96 L HN 0.527 nan 8.230 nan 0.000 0.451 97 A N -1.058 121.790 122.820 0.047 0.000 2.238 97 A HA 0.030 4.350 4.320 -0.000 0.000 0.210 97 A C 1.270 178.781 177.584 -0.122 0.000 1.179 97 A CA 0.018 52.078 52.037 0.039 0.000 0.827 97 A CB -0.002 19.017 19.000 0.032 0.000 0.856 97 A HN 0.231 nan 8.150 nan 0.000 0.488 98 S N 0.640 116.248 115.700 -0.152 0.000 2.537 98 S HA 0.073 4.543 4.470 -0.000 0.000 0.286 98 S C 0.476 174.700 174.600 -0.627 0.000 1.299 98 S CA -0.120 57.926 58.200 -0.256 0.000 1.067 98 S CB 0.210 63.322 63.200 -0.147 0.000 0.864 98 S HN 0.506 nan 8.310 nan 0.000 0.494 99 E N 3.554 123.418 120.200 -0.560 0.000 2.437 99 E HA 0.186 4.536 4.350 -0.000 0.000 0.195 99 E C 1.439 177.864 176.600 -0.292 0.000 1.029 99 E CA -0.010 55.991 56.400 -0.666 0.000 0.948 99 E CB 0.145 29.655 29.700 -0.316 0.000 1.082 99 E HN 0.744 nan 8.360 nan 0.000 0.456 100 A N 1.474 124.153 122.820 -0.236 0.000 1.930 100 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 100 A C 1.119 178.658 177.584 -0.075 0.000 1.175 100 A CA 0.886 52.855 52.037 -0.114 0.000 0.627 100 A CB 0.032 18.976 19.000 -0.093 0.000 0.815 100 A HN 0.030 nan 8.150 nan 0.000 0.443 101 K N 0.020 120.351 120.400 -0.115 0.000 2.234 101 K HA 0.302 4.622 4.320 -0.000 0.000 0.282 101 K C 0.605 177.143 176.600 -0.102 0.000 1.039 101 K CA -0.159 56.052 56.287 -0.127 0.000 0.928 101 K CB 0.756 33.120 32.500 -0.226 0.000 1.039 101 K HN 0.491 nan 8.250 nan 0.000 0.470 102 Y N 2.496 122.765 120.300 -0.051 0.000 2.256 102 Y HA -0.075 4.475 4.550 0.000 0.000 0.288 102 Y C -1.229 174.674 175.900 0.006 0.000 1.155 102 Y CA 0.588 58.683 58.100 -0.008 0.000 1.203 102 Y CB -1.434 37.023 38.460 -0.004 0.000 0.980 102 Y HN 0.510 nan 8.280 nan 0.000 0.530 103 P HA -0.180 nan 4.420 nan 0.000 0.222 103 P C 1.180 178.392 177.300 -0.146 0.000 1.147 103 P CA 1.634 64.462 63.100 -0.452 0.000 0.790 103 P CB -0.321 30.991 31.700 -0.647 0.000 0.780 104 Y N 1.022 121.171 120.300 -0.252 0.000 2.133 104 Y HA -0.198 4.352 4.550 -0.000 0.000 0.287 104 Y C 2.075 177.932 175.900 -0.072 0.000 1.134 104 Y CA 1.575 59.561 58.100 -0.189 0.000 1.133 104 Y CB -0.931 37.403 38.460 -0.211 0.000 0.987 104 Y HN -0.162 nan 8.280 nan 0.000 0.502 105 V N -2.748 117.320 119.914 0.256 0.000 2.453 105 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 105 V C 2.044 178.209 176.094 0.120 0.000 1.048 105 V CA 1.621 64.049 62.300 0.213 0.000 1.049 105 V CB -1.419 30.526 31.823 0.203 0.000 0.672 105 V HN 0.240 nan 8.190 nan 0.000 0.457 106 V N 1.308 121.299 119.914 0.129 0.000 2.343 106 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 106 V C 3.137 179.275 176.094 0.073 0.000 1.051 106 V CA 2.238 64.617 62.300 0.131 0.000 1.036 106 V CB -1.294 30.650 31.823 0.200 0.000 0.654 106 V HN 0.661 nan 8.190 nan 0.000 0.451 107 A N 0.178 122.998 122.820 -0.000 0.000 1.972 107 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 107 A C 2.346 179.892 177.584 -0.064 0.000 1.169 107 A CA 1.999 54.003 52.037 -0.055 0.000 0.635 107 A CB -0.514 18.401 19.000 -0.142 0.000 0.810 107 A HN 0.523 nan 8.150 nan 0.000 0.446 108 R N -0.690 119.756 120.500 -0.090 0.000 2.075 108 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 108 R C 2.272 178.597 176.300 0.042 0.000 1.126 108 R CA 1.714 57.783 56.100 -0.051 0.000 0.963 108 R CB -0.255 30.022 30.300 -0.038 0.000 0.858 108 R HN 0.319 nan 8.270 nan 0.000 0.435 109 R N 0.293 120.840 120.500 0.078 0.000 2.120 109 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 109 R C 1.921 178.316 176.300 0.159 0.000 1.123 109 R CA 1.778 57.962 56.100 0.140 0.000 0.975 109 R CB -0.255 30.135 30.300 0.150 0.000 0.866 109 R HN 0.315 nan 8.270 nan 0.000 0.446 110 M N -0.406 119.256 119.600 0.103 0.000 2.319 110 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 110 M C 2.045 178.375 176.300 0.050 0.000 1.068 110 M CA 1.067 56.414 55.300 0.080 0.000 1.118 110 M CB -0.367 32.278 32.600 0.076 0.000 1.395 110 M HN 0.163 nan 8.290 nan 0.000 0.435 111 L N -0.005 121.245 121.223 0.045 0.000 2.056 111 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 111 L C 2.347 179.257 176.870 0.065 0.000 1.078 111 L CA 1.314 56.181 54.840 0.045 0.000 0.749 111 L CB -0.421 41.657 42.059 0.033 0.000 0.901 111 L HN 0.340 nan 8.230 nan 0.000 0.433 112 E N -0.358 119.901 120.200 0.099 0.000 2.051 112 E HA -0.290 4.059 4.350 -0.000 0.000 0.192 112 E C 2.184 178.848 176.600 0.107 0.000 0.991 112 E CA 1.449 57.937 56.400 0.146 0.000 0.799 112 E CB -0.160 29.671 29.700 0.218 0.000 0.748 112 E HN 0.400 nan 8.360 nan 0.000 0.449 113 M N 0.697 120.308 119.600 0.018 0.000 2.108 113 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 113 M C 2.051 178.212 176.300 -0.233 0.000 1.066 113 M CA 1.650 56.689 55.300 -0.434 0.000 1.107 113 M CB -0.138 32.212 32.600 -0.418 0.000 1.356 113 M HN 0.045 nan 8.290 nan 0.000 0.406 114 T N 0.169 114.675 114.554 -0.081 0.000 2.746 114 T HA -0.125 4.224 4.350 -0.000 0.000 0.267 114 T C 1.706 176.409 174.700 0.004 0.000 1.039 114 T CA 1.508 63.587 62.100 -0.035 0.000 1.142 114 T CB -0.282 68.582 68.868 -0.006 0.000 0.866 114 T HN 0.464 nan 8.240 nan 0.000 0.444 115 R N 0.782 121.299 120.500 0.029 0.000 2.148 115 R HA 0.139 4.479 4.340 -0.000 0.000 0.227 115 R C 2.652 178.986 176.300 0.058 0.000 1.103 115 R CA 0.967 57.099 56.100 0.054 0.000 0.983 115 R CB -0.291 30.052 30.300 0.071 0.000 0.874 115 R HN 0.353 nan 8.270 nan 0.000 0.451 116 A N 0.913 123.761 122.820 0.047 0.000 1.897 116 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 116 A C 2.068 179.740 177.584 0.146 0.000 1.181 116 A CA 0.990 53.079 52.037 0.087 0.000 0.620 116 A CB -0.333 18.719 19.000 0.085 0.000 0.821 116 A HN 0.156 nan 8.150 nan 0.000 0.443 117 I N 0.325 120.972 120.570 0.127 0.000 2.208 117 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 117 I C 1.889 178.120 176.117 0.191 0.000 1.097 117 I CA 1.248 62.686 61.300 0.230 0.000 1.363 117 I CB -0.354 37.699 38.000 0.088 0.000 1.051 117 I HN 0.287 nan 8.210 nan 0.000 0.413 118 N N -0.169 118.592 118.700 0.103 0.000 2.409 118 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 118 N C 1.693 177.236 175.510 0.055 0.000 1.032 118 N CA 1.255 54.351 53.050 0.077 0.000 0.898 118 N CB -0.079 38.445 38.487 0.061 0.000 0.971 118 N HN 0.352 nan 8.380 nan 0.000 0.441 119 T N 0.258 114.839 114.554 0.044 0.000 3.021 119 T HA 0.130 4.480 4.350 -0.000 0.000 0.245 119 T C 1.279 175.945 174.700 -0.057 0.000 1.028 119 T CA 0.437 62.539 62.100 0.004 0.000 1.139 119 T CB 0.184 69.060 68.868 0.014 0.000 0.884 119 T HN 0.147 nan 8.240 nan 0.000 0.457 120 N N -0.518 118.124 118.700 -0.096 0.000 2.254 120 N HA 0.125 4.865 4.740 -0.000 0.000 0.190 120 N C -0.257 174.885 175.510 -0.613 0.000 1.107 120 N CA 0.175 53.026 53.050 -0.333 0.000 0.869 120 N CB 0.323 38.584 38.487 -0.377 0.000 0.983 120 N HN 0.467 nan 8.380 nan 0.000 0.487 121 W N 1.022 122.333 121.300 0.018 0.000 1.903 121 W HA 0.190 4.849 4.660 -0.000 0.000 0.349 121 W C 1.196 177.716 176.519 0.000 0.000 0.814 121 W CA -0.432 56.932 57.345 0.033 0.000 2.728 121 W CB 0.066 29.576 29.460 0.084 0.000 1.621 121 W HN -0.046 nan 8.180 nan 0.000 0.644 122 T N -3.110 111.465 114.554 0.036 0.000 2.962 122 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 122 T C 1.617 176.276 174.700 -0.068 0.000 1.088 122 T CA 0.985 63.082 62.100 -0.006 0.000 1.127 122 T CB 0.173 69.007 68.868 -0.057 0.000 0.883 122 T HN 0.078 nan 8.240 nan 0.000 0.493 123 Q N -0.091 119.595 119.800 -0.191 0.000 2.436 123 Q HA -0.038 4.302 4.340 -0.000 0.000 0.209 123 Q C 1.660 177.597 176.000 -0.106 0.000 0.965 123 Q CA 1.153 56.714 55.803 -0.403 0.000 0.910 123 Q CB -0.122 27.866 28.738 -1.250 0.000 0.980 123 Q HN 0.761 nan 8.270 nan 0.000 0.491 124 H N -0.604 118.520 119.070 0.091 0.000 2.368 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.311 124 H C 1.728 177.135 175.328 0.132 0.000 1.042 124 H CA 1.463 57.627 56.048 0.194 0.000 1.377 124 H CB 0.259 30.183 29.762 0.269 0.000 1.473 124 H HN 0.030 nan 8.280 nan 0.000 0.593 125 V N -1.491 118.475 119.914 0.086 0.000 3.541 125 V HA 0.396 4.516 4.120 -0.000 0.000 0.267 125 V C 1.534 177.625 176.094 -0.005 0.000 1.213 125 V CA 0.635 62.948 62.300 0.023 0.000 1.149 125 V CB -1.004 30.879 31.823 0.101 0.000 0.822 125 V HN 0.707 nan 8.190 nan 0.000 0.462 126 A N 1.008 123.823 122.820 -0.009 0.000 5.481 126 A HA -0.423 3.897 4.320 -0.000 0.000 0.318 126 A C 1.140 178.724 177.584 -0.001 0.000 1.837 126 A CA 2.217 54.243 52.037 -0.019 0.000 0.717 126 A CB -1.826 17.157 19.000 -0.028 0.000 1.349 126 A HN 0.640 nan 8.150 nan 0.000 0.388 127 Q N -0.553 119.248 119.800 0.001 0.000 2.247 127 Q HA 0.309 4.649 4.340 -0.000 0.000 0.204 127 Q C 1.679 177.693 176.000 0.022 0.000 0.872 127 Q CA 1.106 56.916 55.803 0.012 0.000 0.951 127 Q CB 0.206 28.950 28.738 0.009 0.000 1.099 127 Q HN 0.758 nan 8.270 nan 0.000 0.501 128 T N -0.706 113.860 114.554 0.020 0.000 2.809 128 T HA 0.207 4.557 4.350 -0.000 0.000 0.260 128 T C 0.897 175.621 174.700 0.040 0.000 1.039 128 T CA 0.925 63.043 62.100 0.030 0.000 1.141 128 T CB -0.405 68.474 68.868 0.018 0.000 0.869 128 T HN 0.542 nan 8.240 nan 0.000 0.437 129 G N 0.896 109.715 108.800 0.032 0.000 2.860 129 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.553 129 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.553 129 G C -0.348 174.565 174.900 0.023 0.000 1.439 129 G CA -0.482 44.641 45.100 0.039 0.000 0.879 129 G HN 1.238 nan 8.290 nan 0.000 0.545 130 V N -2.500 117.417 119.914 0.006 0.000 2.914 130 V HA 1.016 5.136 4.120 -0.000 0.000 0.314 130 V C 0.432 176.470 176.094 -0.094 0.000 1.084 130 V CA 0.537 62.810 62.300 -0.045 0.000 0.963 130 V CB 1.785 33.572 31.823 -0.059 0.000 1.025 130 V HN 2.311 nan 8.190 nan 0.000 0.432 131 T N -1.080 113.344 114.554 -0.216 0.000 2.883 131 T HA 0.352 4.702 4.350 -0.000 0.000 0.284 131 T C 1.079 175.527 174.700 -0.420 0.000 1.041 131 T CA 0.128 61.955 62.100 -0.455 0.000 1.007 131 T CB 1.019 69.275 68.868 -1.020 0.000 1.220 131 T HN 0.951 nan 8.240 nan 0.000 0.552 132 C N -0.497 118.551 119.300 -0.421 0.000 2.403 132 C HA -0.055 4.405 4.460 -0.000 0.000 0.279 132 C C 2.225 177.144 174.990 -0.118 0.000 1.269 132 C CA 0.546 59.501 59.018 -0.105 0.000 1.774 132 C CB -2.004 25.801 27.740 0.109 0.000 1.993 132 C HN 0.870 nan 8.230 nan 0.000 0.496 133 Y N 2.351 122.289 120.300 -0.604 0.000 2.293 133 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 133 Y C 2.526 178.182 175.900 -0.408 0.000 1.137 133 Y CA 1.935 59.752 58.100 -0.473 0.000 1.202 133 Y CB -0.706 37.290 38.460 -0.773 0.000 0.990 133 Y HN 0.298 nan 8.280 nan 0.000 0.537 134 T N -0.686 113.632 114.554 -0.393 0.000 2.685 134 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 134 T C 1.943 176.458 174.700 -0.308 0.000 1.034 134 T CA 1.783 63.677 62.100 -0.344 0.000 1.149 134 T CB -0.930 67.796 68.868 -0.236 0.000 0.860 134 T HN 0.488 nan 8.240 nan 0.000 0.449 135 C N -0.124 119.025 119.300 -0.252 0.000 2.568 135 C HA 0.122 4.582 4.460 -0.000 0.000 0.284 135 C C 2.621 177.416 174.990 -0.325 0.000 1.338 135 C CA -0.252 58.610 59.018 -0.260 0.000 1.724 135 C CB -0.987 26.596 27.740 -0.262 0.000 2.131 135 C HN 0.608 nan 8.230 nan 0.000 0.513 136 H N 0.785 119.715 119.070 -0.233 0.000 2.395 136 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 136 H C 0.600 175.757 175.328 -0.285 0.000 1.070 136 H CA 0.861 56.794 56.048 -0.192 0.000 1.356 136 H CB -0.043 29.659 29.762 -0.100 0.000 1.401 136 H HN 0.309 nan 8.280 nan 0.000 0.524 137 R N -0.515 119.692 120.500 -0.488 0.000 3.416 137 R HA -0.182 4.158 4.340 -0.000 0.000 0.263 137 R C 1.095 177.272 176.300 -0.204 0.000 1.053 137 R CA 0.793 56.425 56.100 -0.781 0.000 0.705 137 R CB -2.692 27.323 30.300 -0.476 0.000 1.124 137 R HN 0.793 nan 8.270 nan 0.000 0.444 138 G N -1.670 107.156 108.800 0.044 0.000 2.157 138 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.248 138 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.248 138 G C 0.179 175.109 174.900 0.049 0.000 0.979 138 G CA 0.832 46.026 45.100 0.156 0.000 0.650 138 G HN 0.956 nan 8.290 nan 0.000 0.529 139 T N -3.276 111.294 114.554 0.026 0.000 2.893 139 T HA 0.707 5.057 4.350 -0.000 0.000 0.291 139 T C -1.528 173.206 174.700 0.057 0.000 1.028 139 T CA -1.208 60.886 62.100 -0.011 0.000 0.995 139 T CB 3.189 72.041 68.868 -0.026 0.000 1.051 139 T HN -0.134 nan 8.240 nan 0.000 0.470 140 P HA 0.000 nan 4.420 nan 0.000 0.215 140 P C 0.437 177.884 177.300 0.245 0.000 1.153 140 P CA 0.339 63.444 63.100 0.008 0.000 0.853 140 P CB 0.013 31.570 31.700 -0.239 0.000 0.788 141 L N 0.660 121.951 121.223 0.114 0.000 2.278 141 L HA 0.376 4.716 4.340 -0.000 0.000 0.287 141 L C -2.544 174.299 176.870 -0.045 0.000 1.072 141 L CA -2.608 52.264 54.840 0.054 0.000 0.819 141 L CB 0.086 42.164 42.059 0.031 0.000 1.176 141 L HN -0.182 nan 8.230 nan 0.000 0.435 142 P HA 0.176 nan 4.420 nan 0.000 0.271 142 P C -2.188 174.989 177.300 -0.204 0.000 1.216 142 P CA -1.154 61.775 63.100 -0.286 0.000 0.776 142 P CB 0.120 31.555 31.700 -0.442 0.000 0.881 143 P HA -0.122 nan 4.420 nan 0.000 0.218 143 P C -0.391 176.586 177.300 -0.538 0.000 1.149 143 P CA 1.660 64.540 63.100 -0.367 0.000 0.817 143 P CB 0.035 31.495 31.700 -0.400 0.000 0.785 144 Y N 0.453 120.678 120.300 -0.124 0.000 2.555 144 Y HA 0.351 4.901 4.550 -0.000 0.000 0.326 144 Y C 0.545 176.354 175.900 -0.152 0.000 0.984 144 Y CA -1.018 57.016 58.100 -0.109 0.000 1.298 144 Y CB 1.307 39.717 38.460 -0.084 0.000 1.094 144 Y HN -0.226 nan 8.280 nan 0.000 0.500 145 V N -0.056 119.806 119.914 -0.087 0.000 3.126 145 V HA 0.832 4.952 4.120 -0.000 0.000 0.314 145 V C -0.915 174.978 176.094 -0.335 0.000 1.138 145 V CA -1.269 60.896 62.300 -0.224 0.000 1.034 145 V CB 2.484 34.133 31.823 -0.290 0.000 1.075 145 V HN 0.423 nan 8.190 nan 0.000 0.442 146 R N 0.234 120.394 120.500 -0.566 0.000 2.561 146 R HA 0.701 5.041 4.340 -0.000 0.000 0.297 146 R C -1.483 174.336 176.300 -0.801 0.000 0.969 146 R CA -0.589 55.046 56.100 -0.776 0.000 0.879 146 R CB 1.419 30.848 30.300 -1.451 0.000 1.178 146 R HN 0.837 nan 8.270 nan 0.000 0.445 147 Y N 1.674 121.777 120.300 -0.329 0.000 2.534 147 Y HA 0.301 4.851 4.550 -0.000 0.000 0.338 147 Y C 1.312 177.180 175.900 -0.054 0.000 1.279 147 Y CA -0.611 57.398 58.100 -0.151 0.000 1.436 147 Y CB 0.738 39.137 38.460 -0.102 0.000 1.573 147 Y HN 0.376 nan 8.280 nan 0.000 0.567 148 L N 0.743 122.104 121.223 0.230 0.000 2.627 148 L HA 0.104 4.444 4.340 -0.000 0.000 0.233 148 L C -0.123 176.825 176.870 0.129 0.000 1.144 148 L CA 0.412 55.370 54.840 0.197 0.000 0.892 148 L CB -0.666 41.478 42.059 0.141 0.000 1.039 148 L HN 0.611 nan 8.230 nan 0.000 0.442 149 E N -0.470 119.794 120.200 0.107 0.000 2.367 149 E HA 0.454 4.804 4.350 -0.000 0.000 0.273 149 E C -2.854 173.751 176.600 0.008 0.000 0.903 149 E CA -2.470 53.972 56.400 0.069 0.000 0.764 149 E CB 1.802 31.538 29.700 0.061 0.000 1.252 149 E HN -0.250 nan 8.360 nan 0.000 0.446 150 P HA 0.043 nan 4.420 nan 0.000 0.271 150 P C -0.421 176.827 177.300 -0.086 0.000 1.216 150 P CA 0.122 63.128 63.100 -0.157 0.000 0.771 150 P CB 0.810 32.390 31.700 -0.201 0.000 0.864 151 T N 0.619 115.123 114.554 -0.083 0.000 2.924 151 T HA 0.719 5.069 4.350 -0.000 0.000 0.291 151 T C -0.718 173.959 174.700 -0.038 0.000 1.045 151 T CA -0.847 61.228 62.100 -0.041 0.000 1.015 151 T CB 1.317 70.194 68.868 0.016 0.000 1.103 151 T HN 0.137 nan 8.240 nan 0.000 0.496 152 L N 1.482 122.681 121.223 -0.039 0.000 2.393 152 L HA 0.699 5.039 4.340 -0.000 0.000 0.260 152 L C -2.559 174.293 176.870 -0.030 0.000 1.002 152 L CA -2.292 52.529 54.840 -0.032 0.000 0.818 152 L CB 1.962 43.989 42.059 -0.053 0.000 1.369 152 L HN 0.529 nan 8.230 nan 0.000 0.412 153 P HA 0.215 nan 4.420 nan 0.000 0.270 153 P C 1.075 178.375 177.300 0.000 0.000 1.223 153 P CA -0.218 62.876 63.100 -0.010 0.000 0.785 153 P CB 0.637 32.328 31.700 -0.014 0.000 0.923 154 L N -0.320 120.936 121.223 0.054 0.000 2.042 154 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 154 L C 1.287 178.154 176.870 -0.005 0.000 1.076 154 L CA 1.317 56.236 54.840 0.131 0.000 0.749 154 L CB -0.583 41.637 42.059 0.268 0.000 0.893 154 L HN 0.484 nan 8.230 nan 0.000 0.432 155 N N 1.290 119.907 118.700 -0.138 0.000 2.408 155 N HA -0.035 4.705 4.740 -0.000 0.000 0.257 155 N C 0.440 175.785 175.510 -0.275 0.000 1.064 155 N CA -0.095 52.645 53.050 -0.517 0.000 0.952 155 N CB 0.857 39.097 38.487 -0.411 0.000 1.093 155 N HN 0.178 nan 8.380 nan 0.000 0.490 156 N N 3.441 121.973 118.700 -0.280 0.000 2.521 156 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 156 N C 0.780 176.221 175.510 -0.116 0.000 1.146 156 N CA 0.646 53.610 53.050 -0.143 0.000 0.893 156 N CB -0.007 38.420 38.487 -0.100 0.000 0.975 156 N HN 0.467 nan 8.380 nan 0.000 0.451 157 R N -0.183 120.228 120.500 -0.149 0.000 2.276 157 R HA 0.115 4.455 4.340 -0.000 0.000 0.203 157 R C -0.073 176.188 176.300 -0.065 0.000 1.017 157 R CA 0.435 56.477 56.100 -0.096 0.000 1.010 157 R CB 0.013 30.250 30.300 -0.104 0.000 0.900 157 R HN 0.489 nan 8.270 nan 0.000 0.469 158 E N 0.482 120.640 120.200 -0.070 0.000 2.283 158 E HA 0.129 4.479 4.350 -0.000 0.000 0.271 158 E C -0.632 175.950 176.600 -0.030 0.000 1.031 158 E CA -0.270 56.106 56.400 -0.040 0.000 0.868 158 E CB 1.454 31.134 29.700 -0.033 0.000 1.094 158 E HN -0.082 nan 8.360 nan 0.000 0.401 159 T N 4.011 118.555 114.554 -0.017 0.000 2.771 159 T HA 0.256 4.606 4.350 -0.000 0.000 0.291 159 T C -2.124 172.571 174.700 -0.008 0.000 0.954 159 T CA -1.436 60.657 62.100 -0.011 0.000 1.045 159 T CB 0.641 69.507 68.868 -0.004 0.000 0.917 159 T HN 0.298 nan 8.240 nan 0.000 0.484 160 P HA 0.170 nan 4.420 nan 0.000 0.275 160 P C 0.434 177.737 177.300 0.005 0.000 1.227 160 P CA -0.420 62.674 63.100 -0.011 0.000 0.781 160 P CB 0.407 32.094 31.700 -0.021 0.000 0.906 161 T N -1.020 113.538 114.554 0.006 0.000 2.726 161 T HA -0.008 4.342 4.350 -0.000 0.000 0.294 161 T C 1.330 176.057 174.700 0.044 0.000 1.013 161 T CA 0.296 62.414 62.100 0.029 0.000 0.996 161 T CB 0.153 69.035 68.868 0.023 0.000 1.016 161 T HN 0.511 nan 8.240 nan 0.000 0.529 162 H N -0.056 119.005 119.070 -0.015 0.000 2.326 162 H HA 0.009 4.565 4.556 -0.000 0.000 0.301 162 H C 1.814 177.132 175.328 -0.017 0.000 1.081 162 H CA 2.095 58.133 56.048 -0.016 0.000 1.334 162 H CB -0.771 28.982 29.762 -0.014 0.000 1.385 162 H HN 0.340 nan 8.280 nan 0.000 0.504 163 V N 0.971 120.780 119.914 -0.176 0.000 2.490 163 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 163 V C 2.127 178.129 176.094 -0.154 0.000 1.061 163 V CA 2.173 64.353 62.300 -0.200 0.000 1.064 163 V CB -0.461 31.318 31.823 -0.073 0.000 0.670 163 V HN 0.526 nan 8.190 nan 0.000 0.461 164 E N -0.265 119.874 120.200 -0.102 0.000 2.204 164 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 164 E C 1.005 177.550 176.600 -0.091 0.000 0.989 164 E CA 0.077 56.428 56.400 -0.083 0.000 0.824 164 E CB 0.019 29.687 29.700 -0.053 0.000 0.756 164 E HN 0.556 nan 8.360 nan 0.000 0.477 165 R N 1.013 121.444 120.500 -0.115 0.000 2.570 165 R HA -0.005 4.335 4.340 -0.000 0.000 0.277 165 R C 1.174 177.410 176.300 -0.107 0.000 1.039 165 R CA -0.243 55.796 56.100 -0.103 0.000 1.065 165 R CB 0.948 31.191 30.300 -0.094 0.000 0.964 165 R HN 0.025 nan 8.270 nan 0.000 0.428 166 V N 3.263 123.124 119.914 -0.089 0.000 2.720 166 V HA -0.207 3.913 4.120 -0.000 0.000 0.256 166 V C 1.277 177.329 176.094 -0.070 0.000 1.082 166 V CA 1.917 64.174 62.300 -0.072 0.000 1.101 166 V CB -0.229 31.537 31.823 -0.096 0.000 0.693 166 V HN 0.699 nan 8.190 nan 0.000 0.479 167 E N -0.323 119.828 120.200 -0.082 0.000 2.208 167 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 167 E C 1.014 177.566 176.600 -0.081 0.000 0.988 167 E CA 0.688 57.046 56.400 -0.070 0.000 0.828 167 E CB -0.207 29.464 29.700 -0.048 0.000 0.763 167 E HN 0.512 nan 8.360 nan 0.000 0.478 168 T N 1.731 116.203 114.554 -0.137 0.000 2.775 168 T HA 0.139 4.489 4.350 -0.000 0.000 0.287 168 T C 0.749 175.393 174.700 -0.094 0.000 0.909 168 T CA -0.219 61.772 62.100 -0.181 0.000 1.081 168 T CB 0.629 69.251 68.868 -0.411 0.000 0.891 168 T HN -0.029 nan 8.240 nan 0.000 0.544 169 R N 1.872 122.337 120.500 -0.059 0.000 2.120 169 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 169 R C 2.672 178.973 176.300 0.003 0.000 1.123 169 R CA 1.399 57.480 56.100 -0.031 0.000 0.975 169 R CB -0.393 29.878 30.300 -0.048 0.000 0.866 169 R HN 0.687 nan 8.270 nan 0.000 0.446 170 S N -1.174 114.515 115.700 -0.018 0.000 2.515 170 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 170 S C 1.748 176.345 174.600 -0.005 0.000 0.987 170 S CA 0.711 58.907 58.200 -0.006 0.000 0.936 170 S CB 0.134 63.326 63.200 -0.012 0.000 0.766 170 S HN 0.394 nan 8.310 nan 0.000 0.528 171 G N -0.464 108.323 108.800 -0.022 0.000 3.189 171 G HA2 0.117 4.077 3.960 -0.000 0.000 0.225 171 G HA3 0.117 4.077 3.960 -0.000 0.000 0.225 171 G C 0.737 175.622 174.900 -0.026 0.000 1.159 171 G CA -0.152 44.923 45.100 -0.042 0.000 0.763 171 G HN 0.467 nan 8.290 nan 0.000 0.549 172 Y N 1.219 121.468 120.300 -0.085 0.000 2.128 172 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 172 Y C 2.558 178.410 175.900 -0.079 0.000 1.154 172 Y CA 1.590 59.640 58.100 -0.083 0.000 1.149 172 Y CB -0.226 38.186 38.460 -0.080 0.000 0.976 172 Y HN 0.047 nan 8.280 nan 0.000 0.505 173 V N -0.908 118.899 119.914 -0.178 0.000 2.490 173 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 173 V C 2.243 178.187 176.094 -0.250 0.000 1.061 173 V CA 1.662 63.822 62.300 -0.233 0.000 1.064 173 V CB -0.616 31.162 31.823 -0.075 0.000 0.670 173 V HN 0.355 nan 8.190 nan 0.000 0.461 174 V N -0.523 119.271 119.914 -0.201 0.000 2.591 174 V HA -0.117 4.003 4.120 -0.000 0.000 0.249 174 V C 2.496 178.447 176.094 -0.238 0.000 1.053 174 V CA 1.425 63.604 62.300 -0.202 0.000 1.068 174 V CB -0.670 31.066 31.823 -0.145 0.000 0.689 174 V HN 0.452 nan 8.190 nan 0.000 0.462 175 R N -0.451 119.900 120.500 -0.248 0.000 2.096 175 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 175 R C 2.215 178.366 176.300 -0.248 0.000 1.127 175 R CA 1.299 57.264 56.100 -0.226 0.000 0.968 175 R CB -0.451 29.728 30.300 -0.202 0.000 0.861 175 R HN 0.329 nan 8.270 nan 0.000 0.440 176 L N 0.665 121.657 121.223 -0.386 0.000 2.044 176 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 176 L C 2.298 179.073 176.870 -0.159 0.000 1.075 176 L CA 1.828 56.489 54.840 -0.298 0.000 0.747 176 L CB -0.770 41.011 42.059 -0.464 0.000 0.903 176 L HN 0.103 nan 8.230 nan 0.000 0.435 177 A N -0.811 121.882 122.820 -0.212 0.000 1.908 177 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 177 A C 2.250 179.675 177.584 -0.265 0.000 1.181 177 A CA 1.873 53.788 52.037 -0.203 0.000 0.627 177 A CB -0.513 18.351 19.000 -0.228 0.000 0.818 177 A HN 0.481 nan 8.150 nan 0.000 0.445 178 K N -2.214 117.997 120.400 -0.315 0.000 2.486 178 K HA -0.010 4.310 4.320 -0.000 0.000 0.194 178 K C 1.319 177.871 176.600 -0.081 0.000 1.033 178 K CA 0.646 56.726 56.287 -0.346 0.000 1.004 178 K CB -0.070 32.227 32.500 -0.339 0.000 0.798 178 K HN 0.634 nan 8.250 nan 0.000 0.495 179 Y N 1.356 121.566 120.300 -0.151 0.000 2.517 179 Y HA -0.047 4.503 4.550 -0.000 0.000 0.281 179 Y C 1.253 177.119 175.900 -0.057 0.000 1.125 179 Y CA 0.700 58.753 58.100 -0.079 0.000 1.283 179 Y CB 0.619 39.043 38.460 -0.060 0.000 1.042 179 Y HN -0.081 nan 8.280 nan 0.000 0.547 180 T N -2.463 112.048 114.554 -0.071 0.000 3.313 180 T HA 0.568 4.918 4.350 -0.000 0.000 0.263 180 T C 0.701 175.342 174.700 -0.098 0.000 0.983 180 T CA -0.153 61.879 62.100 -0.114 0.000 0.963 180 T CB -0.348 68.483 68.868 -0.062 0.000 1.141 180 T HN 0.432 nan 8.240 nan 0.000 0.526 181 A N 0.753 123.537 122.820 -0.059 0.000 2.783 181 A HA -0.235 4.085 4.320 -0.000 0.000 0.292 181 A C 0.842 178.558 177.584 0.219 0.000 1.495 181 A CA 1.069 53.143 52.037 0.062 0.000 0.787 181 A CB -2.803 16.185 19.000 -0.020 0.000 1.017 181 A HN 1.274 nan 8.150 nan 0.000 0.516 182 Y N -2.832 117.423 120.300 -0.075 0.000 4.841 182 Y HA -0.290 4.260 4.550 -0.000 0.000 0.242 182 Y C 1.243 177.106 175.900 -0.061 0.000 1.002 182 Y CA 1.743 59.807 58.100 -0.060 0.000 2.011 182 Y CB -2.415 36.014 38.460 -0.052 0.000 1.554 182 Y HN 1.634 nan 8.280 nan 0.000 0.618 183 S N -0.049 115.667 115.700 0.028 0.000 2.608 183 S HA 0.656 5.126 4.470 -0.000 0.000 0.261 183 S C 1.217 175.808 174.600 -0.015 0.000 1.314 183 S CA -0.265 57.926 58.200 -0.015 0.000 0.992 183 S CB 1.820 64.948 63.200 -0.119 0.000 0.935 183 S HN 0.720 nan 8.310 nan 0.000 0.564 184 A N 0.593 123.417 122.820 0.007 0.000 2.415 184 A HA 0.393 4.713 4.320 -0.000 0.000 0.248 184 A C 0.534 178.130 177.584 0.019 0.000 1.299 184 A CA -0.514 51.527 52.037 0.006 0.000 0.899 184 A CB -0.789 18.228 19.000 0.029 0.000 0.997 184 A HN 0.757 nan 8.150 nan 0.000 0.506 185 L N 1.041 122.286 121.223 0.036 0.000 2.513 185 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 185 L C 1.175 178.083 176.870 0.064 0.000 1.187 185 L CA -0.084 54.837 54.840 0.136 0.000 0.895 185 L CB 0.210 42.357 42.059 0.147 0.000 1.147 185 L HN 0.424 nan 8.230 nan 0.000 0.483 186 N N 3.305 121.963 118.700 -0.071 0.000 2.623 186 N HA 0.084 4.824 4.740 -0.000 0.000 0.263 186 N C -1.373 173.695 175.510 -0.736 0.000 1.218 186 N CA -0.094 52.728 53.050 -0.380 0.000 0.949 186 N CB 0.109 38.330 38.487 -0.444 0.000 1.270 186 N HN 0.398 nan 8.380 nan 0.000 0.507 187 Y N -0.868 119.444 120.300 0.019 0.000 2.534 187 Y HA 0.216 4.766 4.550 -0.000 0.000 0.345 187 Y C -0.550 175.394 175.900 0.074 0.000 1.031 187 Y CA -1.336 56.792 58.100 0.047 0.000 1.022 187 Y CB 1.349 39.853 38.460 0.074 0.000 1.292 187 Y HN -0.008 nan 8.280 nan 0.000 0.459 188 D N 4.057 124.569 120.400 0.186 0.000 2.412 188 D HA 0.292 4.932 4.640 -0.000 0.000 0.224 188 D C -1.969 174.460 176.300 0.214 0.000 1.093 188 D CA -2.650 51.455 54.000 0.175 0.000 0.850 188 D CB 1.600 42.457 40.800 0.096 0.000 1.046 188 D HN 0.171 nan 8.370 nan 0.000 0.507 189 P HA -0.059 nan 4.420 nan 0.000 0.236 189 P C 1.344 178.852 177.300 0.345 0.000 1.177 189 P CA 0.135 63.488 63.100 0.422 0.000 0.773 189 P CB 0.110 32.086 31.700 0.459 0.000 0.878 190 F N 2.541 122.633 119.950 0.237 0.000 2.084 190 F HA -0.148 4.379 4.527 -0.000 0.000 0.296 190 F C 2.259 178.075 175.800 0.028 0.000 1.111 190 F CA 2.467 60.544 58.000 0.130 0.000 1.224 190 F CB -1.105 37.886 39.000 -0.014 0.000 0.991 190 F HN -0.066 nan 8.300 nan 0.000 0.471 191 T N -1.688 112.753 114.554 -0.189 0.000 2.951 191 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 191 T C 1.997 176.515 174.700 -0.303 0.000 1.073 191 T CA 1.322 63.259 62.100 -0.271 0.000 1.134 191 T CB -0.513 68.328 68.868 -0.044 0.000 0.884 191 T HN 0.367 nan 8.240 nan 0.000 0.479 192 M N -0.499 118.911 119.600 -0.317 0.000 2.156 192 M HA 0.193 4.672 4.480 -0.000 0.000 0.264 192 M C 1.300 177.151 176.300 -0.748 0.000 1.067 192 M CA 1.606 56.559 55.300 -0.579 0.000 1.131 192 M CB -0.094 32.028 32.600 -0.797 0.000 1.368 192 M HN 0.279 nan 8.290 nan 0.000 0.416 193 F N -1.549 118.316 119.950 -0.142 0.000 2.619 193 F HA 0.212 4.739 4.527 -0.000 0.000 0.281 193 F C 1.673 177.345 175.800 -0.213 0.000 1.065 193 F CA 0.264 58.180 58.000 -0.139 0.000 1.304 193 F CB 0.036 38.987 39.000 -0.081 0.000 1.059 193 F HN -0.119 nan 8.300 nan 0.000 0.648 194 L N -0.790 120.323 121.223 -0.184 0.000 2.556 194 L HA 0.298 4.638 4.340 -0.000 0.000 0.226 194 L C 2.303 178.911 176.870 -0.436 0.000 1.089 194 L CA 0.669 55.354 54.840 -0.258 0.000 0.864 194 L CB -0.417 41.577 42.059 -0.109 0.000 1.067 194 L HN 0.080 nan 8.230 nan 0.000 0.477 195 A N 1.009 123.407 122.820 -0.704 0.000 1.968 195 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 195 A C 0.780 178.236 177.584 -0.212 0.000 1.169 195 A CA 1.529 53.268 52.037 -0.496 0.000 0.638 195 A CB -0.391 18.303 19.000 -0.510 0.000 0.812 195 A HN 0.648 nan 8.150 nan 0.000 0.446 196 N N -2.031 116.554 118.700 -0.192 0.000 3.344 196 N HA 0.311 5.051 4.740 -0.000 0.000 0.296 196 N C -1.279 174.176 175.510 -0.091 0.000 1.571 196 N CA -0.098 52.887 53.050 -0.109 0.000 0.844 196 N CB 0.143 38.578 38.487 -0.088 0.000 1.718 196 N HN -0.049 nan 8.380 nan 0.000 0.589 197 D N -1.616 118.749 120.400 -0.058 0.000 2.525 197 D HA 0.216 4.856 4.640 -0.000 0.000 0.229 197 D C 0.222 176.507 176.300 -0.025 0.000 1.202 197 D CA -0.187 53.789 54.000 -0.040 0.000 0.828 197 D CB 0.195 40.978 40.800 -0.028 0.000 1.008 197 D HN 0.549 nan 8.370 nan 0.000 0.493 198 K N 0.018 120.394 120.400 -0.040 0.000 2.116 198 K HA 0.085 4.405 4.320 -0.000 0.000 0.203 198 K C 0.865 177.456 176.600 -0.016 0.000 1.052 198 K CA 0.579 56.846 56.287 -0.033 0.000 0.952 198 K CB 0.399 32.865 32.500 -0.056 0.000 0.729 198 K HN 0.061 nan 8.250 nan 0.000 0.446 199 R N 0.883 121.376 120.500 -0.011 0.000 2.598 199 R HA 0.183 4.523 4.340 -0.000 0.000 0.279 199 R C -0.438 175.953 176.300 0.152 0.000 0.984 199 R CA -0.732 55.394 56.100 0.043 0.000 0.999 199 R CB 1.313 31.576 30.300 -0.062 0.000 1.114 199 R HN -0.097 nan 8.270 nan 0.000 0.493 200 Q N 1.173 121.071 119.800 0.164 0.000 2.278 200 Q HA 0.153 4.493 4.340 -0.000 0.000 0.257 200 Q C 0.131 176.245 176.000 0.191 0.000 0.928 200 Q CA -0.122 55.768 55.803 0.145 0.000 0.932 200 Q CB 1.835 30.633 28.738 0.099 0.000 1.221 200 Q HN 0.502 nan 8.270 nan 0.000 0.434 201 V N 3.640 123.602 119.914 0.080 0.000 2.548 201 V HA -0.037 4.083 4.120 -0.000 0.000 0.249 201 V C 0.703 176.772 176.094 -0.042 0.000 1.055 201 V CA 1.206 63.436 62.300 -0.118 0.000 1.065 201 V CB -0.446 31.226 31.823 -0.251 0.000 0.681 201 V HN 0.665 nan 8.190 nan 0.000 0.462 202 R N 0.422 120.949 120.500 0.045 0.000 2.389 202 R HA 0.238 4.578 4.340 -0.000 0.000 0.295 202 R C 0.644 176.974 176.300 0.050 0.000 1.075 202 R CA 0.370 56.507 56.100 0.062 0.000 1.005 202 R CB 1.082 31.450 30.300 0.113 0.000 0.987 202 R HN 0.333 nan 8.270 nan 0.000 0.452 203 V N -0.502 119.429 119.914 0.028 0.000 3.485 203 V HA 0.166 4.286 4.120 -0.000 0.000 0.280 203 V C 0.396 176.500 176.094 0.016 0.000 1.495 203 V CA -0.291 62.021 62.300 0.021 0.000 1.018 203 V CB 0.769 32.593 31.823 0.002 0.000 0.818 203 V HN 0.273 nan 8.190 nan 0.000 0.436 204 V N 3.091 123.017 119.914 0.021 0.000 2.498 204 V HA 0.442 4.562 4.120 -0.000 0.000 0.279 204 V C -1.924 174.189 176.094 0.030 0.000 1.048 204 V CA -1.330 60.981 62.300 0.019 0.000 0.967 204 V CB 0.671 32.510 31.823 0.027 0.000 0.988 204 V HN 0.367 nan 8.190 nan 0.000 0.473 205 P HA 0.155 nan 4.420 nan 0.000 0.269 205 P C 0.058 177.374 177.300 0.028 0.000 1.209 205 P CA -0.202 62.911 63.100 0.023 0.000 0.776 205 P CB 0.439 32.148 31.700 0.014 0.000 0.876 206 Q N 0.053 119.871 119.800 0.030 0.000 2.220 206 Q HA 0.115 4.454 4.340 -0.000 0.000 0.205 206 Q C 0.232 176.244 176.000 0.021 0.000 0.865 206 Q CA 0.371 56.193 55.803 0.031 0.000 0.960 206 Q CB 0.177 28.938 28.738 0.038 0.000 1.097 206 Q HN 0.632 nan 8.270 nan 0.000 0.493 207 T N -4.828 109.735 114.554 0.015 0.000 2.908 207 T HA 0.690 5.040 4.350 -0.000 0.000 0.290 207 T C 0.985 175.689 174.700 0.006 0.000 1.034 207 T CA -0.221 61.885 62.100 0.010 0.000 1.010 207 T CB 1.941 70.814 68.868 0.009 0.000 1.068 207 T HN -0.066 nan 8.240 nan 0.000 0.481 208 A N 1.648 124.470 122.820 0.003 0.000 1.873 208 A HA 0.287 4.607 4.320 -0.000 0.000 0.215 208 A C 0.997 178.581 177.584 -0.000 0.000 1.186 208 A CA 0.706 52.743 52.037 -0.001 0.000 0.616 208 A CB -0.736 18.262 19.000 -0.003 0.000 0.823 208 A HN 0.781 nan 8.150 nan 0.000 0.442 209 L N -0.322 120.902 121.223 0.001 0.000 2.344 209 L HA 0.387 4.727 4.340 -0.000 0.000 0.272 209 L C -2.526 174.346 176.870 0.003 0.000 1.035 209 L CA -2.318 52.523 54.840 0.001 0.000 0.807 209 L CB 0.848 42.907 42.059 0.001 0.000 1.237 209 L HN -0.001 nan 8.230 nan 0.000 0.442 210 P HA 0.116 nan 4.420 nan 0.000 0.271 210 P C -0.588 176.716 177.300 0.006 0.000 1.233 210 P CA -0.425 62.678 63.100 0.006 0.000 0.764 210 P CB 0.563 32.267 31.700 0.006 0.000 0.825 211 L N 5.676 126.904 121.223 0.008 0.000 2.462 211 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 211 L C -0.247 176.628 176.870 0.008 0.000 1.166 211 L CA -0.001 54.844 54.840 0.008 0.000 0.880 211 L CB 0.316 42.380 42.059 0.009 0.000 1.142 211 L HN 0.103 nan 8.230 nan 0.000 0.473 212 V N 6.790 126.708 119.914 0.007 0.000 2.540 212 V HA 0.375 4.495 4.120 -0.000 0.000 0.297 212 V C 1.286 177.385 176.094 0.008 0.000 1.024 212 V CA 1.169 63.473 62.300 0.007 0.000 1.105 212 V CB 0.048 31.875 31.823 0.006 0.000 0.938 212 V HN 1.115 nan 8.190 nan 0.000 0.482 213 G N 3.696 112.501 108.800 0.008 0.000 2.253 213 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.209 213 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.209 213 G C 0.417 175.324 174.900 0.011 0.000 0.997 213 G CA 0.440 45.545 45.100 0.009 0.000 0.640 213 G HN 1.607 nan 8.290 nan 0.000 0.496 214 V N -2.612 117.309 119.914 0.011 0.000 3.337 214 V HA 0.656 4.776 4.120 -0.000 0.000 0.307 214 V C 1.100 177.202 176.094 0.014 0.000 1.505 214 V CA 1.197 63.505 62.300 0.014 0.000 1.072 214 V CB 0.642 32.474 31.823 0.015 0.000 0.929 214 V HN 0.306 nan 8.190 nan 0.000 0.455 215 S N 0.970 116.678 115.700 0.012 0.000 2.629 215 S HA 0.485 4.955 4.470 -0.000 0.000 0.236 215 S C 0.267 174.875 174.600 0.012 0.000 1.010 215 S CA -0.419 57.788 58.200 0.012 0.000 0.981 215 S CB 0.212 63.418 63.200 0.010 0.000 0.919 215 S HN 0.503 nan 8.310 nan 0.000 0.514 216 R N 0.696 121.204 120.500 0.013 0.000 2.673 216 R HA 0.585 4.925 4.340 -0.000 0.000 0.281 216 R C 0.705 177.014 176.300 0.014 0.000 0.991 216 R CA 0.098 56.206 56.100 0.013 0.000 0.896 216 R CB 1.064 31.370 30.300 0.011 0.000 1.201 216 R HN 0.282 nan 8.270 nan 0.000 0.457 217 G N 2.623 111.432 108.800 0.015 0.000 2.596 217 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.295 217 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.295 217 G C 0.522 175.432 174.900 0.017 0.000 1.240 217 G CA 0.543 45.653 45.100 0.016 0.000 0.985 217 G HN 0.608 nan 8.290 nan 0.000 0.555 218 K N 1.190 121.599 120.400 0.015 0.000 2.515 218 K HA 0.018 4.338 4.320 -0.000 0.000 0.196 218 K C 2.216 178.826 176.600 0.016 0.000 1.038 218 K CA 1.268 57.565 56.287 0.016 0.000 0.967 218 K CB -0.066 32.442 32.500 0.013 0.000 0.780 218 K HN 0.638 nan 8.250 nan 0.000 0.483 219 E N 0.666 120.875 120.200 0.015 0.000 2.274 219 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 219 E C 0.132 176.742 176.600 0.018 0.000 0.996 219 E CA 0.522 56.931 56.400 0.015 0.000 0.840 219 E CB 0.153 29.861 29.700 0.014 0.000 0.772 219 E HN 0.221 nan 8.360 nan 0.000 0.491 220 R N 1.343 121.855 120.500 0.020 0.000 2.410 220 R HA 0.305 4.645 4.340 -0.000 0.000 0.288 220 R C -0.082 176.234 176.300 0.027 0.000 1.051 220 R CA -0.494 55.620 56.100 0.023 0.000 1.021 220 R CB 0.862 31.176 30.300 0.023 0.000 1.032 220 R HN -0.049 nan 8.270 nan 0.000 0.481 221 R N 2.836 123.354 120.500 0.029 0.000 2.623 221 R HA 0.073 4.413 4.340 -0.000 0.000 0.271 221 R C -1.820 174.505 176.300 0.040 0.000 1.043 221 R CA -1.093 55.028 56.100 0.035 0.000 1.083 221 R CB -0.081 30.241 30.300 0.037 0.000 0.974 221 R HN 0.438 nan 8.270 nan 0.000 0.436 222 P HA -0.034 nan 4.420 nan 0.000 0.274 222 P C 0.301 177.649 177.300 0.080 0.000 1.231 222 P CA -0.359 62.779 63.100 0.062 0.000 0.790 222 P CB 0.678 32.417 31.700 0.064 0.000 0.951 223 L N 2.624 123.912 121.223 0.109 0.000 2.265 223 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 223 L C 2.314 179.334 176.870 0.251 0.000 1.117 223 L CA 2.154 57.079 54.840 0.142 0.000 0.782 223 L CB -1.333 40.827 42.059 0.168 0.000 0.914 223 L HN 0.477 nan 8.230 nan 0.000 0.441 224 S N -1.821 114.010 115.700 0.220 0.000 2.419 224 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 224 S C 1.660 176.221 174.600 -0.064 0.000 1.019 224 S CA 1.241 59.518 58.200 0.129 0.000 0.982 224 S CB -0.679 62.595 63.200 0.123 0.000 0.789 224 S HN 0.488 nan 8.310 nan 0.000 0.490 225 D N 2.410 122.819 120.400 0.015 0.000 2.144 225 D HA 0.082 4.722 4.640 -0.000 0.000 0.199 225 D C 2.212 178.524 176.300 0.021 0.000 0.984 225 D CA 1.393 55.402 54.000 0.016 0.000 0.834 225 D CB -0.626 40.207 40.800 0.054 0.000 0.955 225 D HN 0.575 nan 8.370 nan 0.000 0.465 226 A N -0.231 122.601 122.820 0.020 0.000 1.929 226 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 226 A C 1.932 179.515 177.584 -0.000 0.000 1.176 226 A CA 0.861 52.881 52.037 -0.028 0.000 0.628 226 A CB -0.941 18.005 19.000 -0.090 0.000 0.816 226 A HN 0.230 nan 8.150 nan 0.000 0.444 227 Y N 0.157 120.390 120.300 -0.112 0.000 2.128 227 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 227 Y C 2.946 178.739 175.900 -0.179 0.000 1.154 227 Y CA 1.256 59.297 58.100 -0.097 0.000 1.149 227 Y CB -0.594 37.766 38.460 -0.168 0.000 0.976 227 Y HN 0.324 nan 8.280 nan 0.000 0.505 228 A N -0.543 122.125 122.820 -0.254 0.000 1.902 228 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 228 A C 2.286 180.004 177.584 0.224 0.000 1.181 228 A CA 2.289 54.301 52.037 -0.040 0.000 0.623 228 A CB -1.270 17.718 19.000 -0.020 0.000 0.818 228 A HN 0.427 nan 8.150 nan 0.000 0.443 229 T N -0.713 113.903 114.554 0.102 0.000 2.746 229 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 229 T C 1.615 176.307 174.700 -0.013 0.000 1.039 229 T CA 1.485 63.523 62.100 -0.104 0.000 1.142 229 T CB -0.364 68.427 68.868 -0.129 0.000 0.866 229 T HN 0.449 nan 8.240 nan 0.000 0.444 230 F N 2.456 122.329 119.950 -0.128 0.000 2.134 230 F HA 0.056 4.583 4.527 -0.000 0.000 0.299 230 F C 2.408 178.174 175.800 -0.056 0.000 1.097 230 F CA 0.541 58.459 58.000 -0.137 0.000 1.264 230 F CB -1.133 37.795 39.000 -0.119 0.000 1.001 230 F HN 0.154 nan 8.300 nan 0.000 0.479 231 A N 0.507 123.320 122.820 -0.012 0.000 1.877 231 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 231 A C 2.192 179.773 177.584 -0.005 0.000 1.186 231 A CA 1.698 53.711 52.037 -0.041 0.000 0.620 231 A CB -1.373 17.718 19.000 0.151 0.000 0.822 231 A HN 0.459 nan 8.150 nan 0.000 0.443 232 L N -0.870 120.382 121.223 0.049 0.000 2.079 232 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 232 L C 2.304 179.128 176.870 -0.075 0.000 1.081 232 L CA 2.059 56.895 54.840 -0.006 0.000 0.752 232 L CB -0.376 41.560 42.059 -0.204 0.000 0.896 232 L HN 0.335 nan 8.230 nan 0.000 0.433 233 M N -1.745 117.811 119.600 -0.073 0.000 2.288 233 M HA -0.091 4.389 4.480 -0.000 0.000 0.266 233 M C 2.121 178.388 176.300 -0.054 0.000 1.072 233 M CA 1.083 56.356 55.300 -0.045 0.000 1.132 233 M CB -0.688 31.902 32.600 -0.017 0.000 1.386 233 M HN 0.321 nan 8.290 nan 0.000 0.432 234 M N -0.571 118.957 119.600 -0.120 0.000 2.117 234 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 234 M C 2.420 178.625 176.300 -0.159 0.000 1.065 234 M CA 1.416 56.618 55.300 -0.163 0.000 1.114 234 M CB -1.393 31.031 32.600 -0.293 0.000 1.361 234 M HN 0.287 nan 8.290 nan 0.000 0.408 235 S N 0.532 116.120 115.700 -0.186 0.000 2.355 235 S HA -0.043 4.427 4.470 -0.000 0.000 0.222 235 S C 1.962 176.423 174.600 -0.232 0.000 1.031 235 S CA 0.786 58.814 58.200 -0.287 0.000 0.993 235 S CB -0.116 62.876 63.200 -0.347 0.000 0.859 235 S HN 0.389 nan 8.310 nan 0.000 0.453 236 I N 1.141 121.620 120.570 -0.152 0.000 2.163 236 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 236 I C 2.621 178.661 176.117 -0.127 0.000 1.085 236 I CA 1.278 62.501 61.300 -0.127 0.000 1.347 236 I CB -0.457 37.497 38.000 -0.077 0.000 1.044 236 I HN 0.312 nan 8.210 nan 0.000 0.408 237 S N 0.222 115.866 115.700 -0.093 0.000 2.353 237 S HA -0.279 4.191 4.470 -0.000 0.000 0.222 237 S C 1.685 176.213 174.600 -0.120 0.000 1.035 237 S CA 1.998 60.149 58.200 -0.082 0.000 1.025 237 S CB -0.405 62.773 63.200 -0.036 0.000 0.902 237 S HN 0.482 nan 8.310 nan 0.000 0.440 238 D N 0.788 121.110 120.400 -0.129 0.000 2.144 238 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 238 D C 1.994 178.196 176.300 -0.163 0.000 0.984 238 D CA 1.198 55.119 54.000 -0.131 0.000 0.834 238 D CB -0.171 40.552 40.800 -0.128 0.000 0.955 238 D HN 0.229 nan 8.370 nan 0.000 0.465 239 S N -0.646 114.936 115.700 -0.197 0.000 2.382 239 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 239 S C 1.732 176.211 174.600 -0.203 0.000 1.027 239 S CA 0.647 58.721 58.200 -0.210 0.000 0.991 239 S CB -0.100 62.975 63.200 -0.208 0.000 0.823 239 S HN 0.362 nan 8.310 nan 0.000 0.469 240 L N 0.339 121.431 121.223 -0.219 0.000 2.607 240 L HA 0.273 4.613 4.340 -0.000 0.000 0.228 240 L C 1.360 178.094 176.870 -0.227 0.000 1.123 240 L CA 0.240 54.938 54.840 -0.237 0.000 0.890 240 L CB -0.721 41.156 42.059 -0.303 0.000 1.103 240 L HN 0.445 nan 8.230 nan 0.000 0.468 241 G N 1.357 110.045 108.800 -0.188 0.000 2.295 241 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.287 241 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.287 241 G C 0.116 174.898 174.900 -0.196 0.000 1.055 241 G CA 0.771 45.775 45.100 -0.161 0.000 0.922 241 G HN 0.360 nan 8.290 nan 0.000 0.503 242 T N -1.156 113.273 114.554 -0.207 0.000 2.696 242 T HA 0.682 5.032 4.350 -0.000 0.000 0.291 242 T C -0.102 174.542 174.700 -0.094 0.000 1.095 242 T CA 0.230 62.191 62.100 -0.232 0.000 1.026 242 T CB 1.183 69.729 68.868 -0.537 0.000 1.390 242 T HN 1.012 nan 8.240 nan 0.000 0.513 243 N N -1.187 117.502 118.700 -0.019 0.000 2.469 243 N HA 0.361 5.101 4.740 -0.000 0.000 0.286 243 N C 1.120 176.720 175.510 0.150 0.000 1.275 243 N CA -0.576 52.511 53.050 0.061 0.000 0.790 243 N CB 0.358 38.885 38.487 0.067 0.000 1.446 243 N HN 0.544 nan 8.380 nan 0.000 0.501 244 C N -1.042 118.363 119.300 0.176 0.000 2.403 244 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 244 C C 2.447 177.622 174.990 0.308 0.000 1.248 244 C CA 1.494 60.674 59.018 0.269 0.000 1.762 244 C CB -1.818 26.094 27.740 0.287 0.000 2.014 244 C HN 0.943 nan 8.230 nan 0.000 0.486 245 T N -1.936 112.755 114.554 0.229 0.000 3.160 245 T HA -0.065 4.285 4.350 -0.000 0.000 0.257 245 T C 1.285 176.103 174.700 0.196 0.000 1.147 245 T CA 0.471 62.679 62.100 0.181 0.000 1.064 245 T CB -0.645 68.295 68.868 0.119 0.000 0.949 245 T HN 0.452 nan 8.240 nan 0.000 0.526 246 F N 0.702 120.687 119.950 0.058 0.000 2.293 246 F HA 0.130 4.657 4.527 -0.000 0.000 0.300 246 F C 1.906 177.712 175.800 0.009 0.000 1.086 246 F CA -0.057 57.962 58.000 0.030 0.000 1.375 246 F CB -0.174 38.839 39.000 0.022 0.000 1.045 246 F HN 0.324 nan 8.300 nan 0.000 0.516 247 C N -1.856 117.482 119.300 0.064 0.000 3.095 247 C HA 0.266 4.726 4.460 -0.000 0.000 0.472 247 C C 0.321 175.172 174.990 -0.231 0.000 1.348 247 C CA -0.350 58.574 59.018 -0.157 0.000 2.206 247 C CB -0.510 27.120 27.740 -0.183 0.000 3.088 247 C HN 0.153 nan 8.230 nan 0.000 0.599 248 H N 1.168 120.232 119.070 -0.009 0.000 2.621 248 H HA 0.287 4.843 4.556 -0.000 0.000 0.360 248 H C -0.871 174.408 175.328 -0.083 0.000 1.163 248 H CA -0.171 55.853 56.048 -0.040 0.000 1.194 248 H CB 1.129 30.987 29.762 0.160 0.000 1.649 248 H HN 0.113 nan 8.280 nan 0.000 0.532 249 N N 1.060 119.748 118.700 -0.020 0.000 2.414 249 N HA 0.096 4.836 4.740 -0.000 0.000 0.256 249 N C 0.590 175.907 175.510 -0.321 0.000 1.029 249 N CA -0.149 52.834 53.050 -0.112 0.000 0.948 249 N CB 1.208 39.638 38.487 -0.095 0.000 1.102 249 N HN 0.705 nan 8.380 nan 0.000 0.496 250 A N 3.693 126.246 122.820 -0.446 0.000 2.178 250 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 250 A C 1.869 178.999 177.584 -0.757 0.000 1.157 250 A CA 1.066 52.494 52.037 -1.015 0.000 0.689 250 A CB -0.531 18.081 19.000 -0.646 0.000 0.787 250 A HN 0.887 nan 8.150 nan 0.000 0.465 251 Q N -0.621 118.941 119.800 -0.397 0.000 2.133 251 Q HA -0.190 4.150 4.340 -0.000 0.000 0.208 251 Q C 0.295 176.128 176.000 -0.279 0.000 0.991 251 Q CA 1.764 57.407 55.803 -0.266 0.000 0.867 251 Q CB -0.076 28.565 28.738 -0.163 0.000 0.911 251 Q HN 0.477 nan 8.270 nan 0.000 0.417 252 T N -0.923 113.441 114.554 -0.317 0.000 3.313 252 T HA 0.280 4.630 4.350 -0.000 0.000 0.333 252 T C -0.295 174.290 174.700 -0.192 0.000 0.904 252 T CA -0.587 61.384 62.100 -0.215 0.000 1.079 252 T CB -0.187 68.617 68.868 -0.108 0.000 1.017 252 T HN 0.168 nan 8.240 nan 0.000 0.471 253 F N 2.276 122.142 119.950 -0.139 0.000 2.216 253 F HA 0.014 4.541 4.527 -0.000 0.000 0.300 253 F C 2.547 178.291 175.800 -0.093 0.000 1.085 253 F CA 1.250 59.130 58.000 -0.202 0.000 1.326 253 F CB 0.183 38.952 39.000 -0.384 0.000 1.027 253 F HN 0.664 nan 8.300 nan 0.000 0.497 254 E N -0.315 119.945 120.200 0.101 0.000 2.435 254 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 254 E C 0.327 176.960 176.600 0.055 0.000 1.029 254 E CA 0.322 56.772 56.400 0.083 0.000 0.865 254 E CB -0.363 29.388 29.700 0.084 0.000 0.833 254 E HN 0.191 nan 8.360 nan 0.000 0.510 255 S N 0.652 116.345 115.700 -0.012 0.000 2.616 255 S HA 0.417 4.887 4.470 -0.000 0.000 0.277 255 S C -0.676 173.854 174.600 -0.117 0.000 1.234 255 S CA -0.818 57.394 58.200 0.019 0.000 1.028 255 S CB 0.639 63.843 63.200 0.007 0.000 0.988 255 S HN 0.252 nan 8.310 nan 0.000 0.522 256 W N 0.526 121.821 121.300 -0.007 0.000 2.612 256 W HA 0.651 5.311 4.660 -0.000 0.000 0.605 256 W C 1.278 177.778 176.519 -0.031 0.000 1.350 256 W CA 0.602 57.931 57.345 -0.027 0.000 1.033 256 W CB -0.796 28.630 29.460 -0.057 0.000 3.224 256 W HN 0.985 nan 8.180 nan 0.000 0.737 257 G N 0.668 109.632 108.800 0.272 0.000 2.561 257 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.289 257 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.289 257 G C 0.941 175.883 174.900 0.070 0.000 1.169 257 G CA 0.811 45.984 45.100 0.122 0.000 0.980 257 G HN 0.435 nan 8.290 nan 0.000 0.550 258 K N 0.732 121.148 120.400 0.028 0.000 2.365 258 K HA 0.024 4.344 4.320 -0.000 0.000 0.199 258 K C 1.986 178.576 176.600 -0.016 0.000 1.045 258 K CA 1.126 57.413 56.287 0.000 0.000 0.962 258 K CB -0.082 32.404 32.500 -0.023 0.000 0.759 258 K HN 0.229 nan 8.250 nan 0.000 0.469 259 K N 0.294 120.680 120.400 -0.023 0.000 2.444 259 K HA 0.135 4.455 4.320 -0.000 0.000 0.193 259 K C 0.258 176.797 176.600 -0.102 0.000 1.024 259 K CA 0.257 56.508 56.287 -0.061 0.000 1.077 259 K CB 0.770 33.230 32.500 -0.068 0.000 0.833 259 K HN -0.127 nan 8.250 nan 0.000 0.517 260 S N 0.458 116.099 115.700 -0.100 0.000 2.548 260 S HA 0.312 4.782 4.470 -0.000 0.000 0.286 260 S C -0.263 174.283 174.600 -0.091 0.000 1.098 260 S CA -0.836 57.251 58.200 -0.188 0.000 0.930 260 S CB 2.230 65.185 63.200 -0.408 0.000 1.070 260 S HN 0.319 nan 8.310 nan 0.000 0.480 261 T N -0.100 114.374 114.554 -0.133 0.000 2.874 261 T HA 0.422 4.772 4.350 -0.000 0.000 0.281 261 T C -2.161 172.506 174.700 -0.055 0.000 0.994 261 T CA -1.767 60.270 62.100 -0.106 0.000 1.015 261 T CB 0.534 69.285 68.868 -0.194 0.000 1.028 261 T HN 0.183 nan 8.240 nan 0.000 0.523 262 P HA -0.076 nan 4.420 nan 0.000 0.219 262 P C 1.440 178.755 177.300 0.025 0.000 1.146 262 P CA 0.909 64.023 63.100 0.023 0.000 0.808 262 P CB 0.013 31.715 31.700 0.003 0.000 0.779 263 Q N -1.111 118.626 119.800 -0.104 0.000 2.224 263 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 263 Q C 2.237 178.250 176.000 0.021 0.000 0.970 263 Q CA 1.131 56.872 55.803 -0.103 0.000 0.865 263 Q CB -0.655 27.802 28.738 -0.468 0.000 0.922 263 Q HN 0.204 nan 8.270 nan 0.000 0.445 264 R N -0.390 120.099 120.500 -0.019 0.000 2.092 264 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 264 R C 1.834 178.342 176.300 0.347 0.000 1.119 264 R CA 1.159 57.264 56.100 0.008 0.000 0.970 264 R CB -0.118 29.974 30.300 -0.347 0.000 0.864 264 R HN 0.288 nan 8.270 nan 0.000 0.440 265 A N 0.711 123.804 122.820 0.456 0.000 1.929 265 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 265 A C 2.044 179.984 177.584 0.595 0.000 1.176 265 A CA 0.909 53.261 52.037 0.526 0.000 0.628 265 A CB -0.298 18.927 19.000 0.375 0.000 0.816 265 A HN 0.297 nan 8.150 nan 0.000 0.444 266 I N -0.117 120.732 120.570 0.465 0.000 2.286 266 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 266 I C 2.901 179.392 176.117 0.624 0.000 1.115 266 I CA 0.989 62.596 61.300 0.512 0.000 1.392 266 I CB -0.226 37.925 38.000 0.252 0.000 1.065 266 I HN 0.339 nan 8.210 nan 0.000 0.418 267 A N -0.014 123.069 122.820 0.439 0.000 1.933 267 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 267 A C 2.103 179.849 177.584 0.271 0.000 1.175 267 A CA 1.356 53.587 52.037 0.323 0.000 0.628 267 A CB -1.178 17.940 19.000 0.197 0.000 0.814 267 A HN 0.650 nan 8.150 nan 0.000 0.444 268 W N -0.508 120.893 121.300 0.168 0.000 2.335 268 W HA -0.238 4.422 4.660 -0.000 0.000 0.311 268 W C 1.909 178.390 176.519 -0.063 0.000 1.213 268 W CA 2.075 59.434 57.345 0.022 0.000 1.274 268 W CB -0.474 28.967 29.460 -0.031 0.000 1.148 268 W HN 0.459 nan 8.180 nan 0.000 0.498 269 W N 0.113 121.670 121.300 0.427 0.000 2.363 269 W HA -0.047 4.613 4.660 0.000 0.000 0.296 269 W C 2.627 179.089 176.519 -0.096 0.000 1.212 269 W CA 1.554 59.069 57.345 0.282 0.000 1.260 269 W CB -1.069 28.699 29.460 0.513 0.000 1.131 269 W HN 0.010 nan 8.180 nan 0.000 0.530 270 G N 0.555 109.330 108.800 -0.042 0.000 2.418 270 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 270 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 270 G C 1.402 176.041 174.900 -0.435 0.000 1.158 270 G CA 1.210 45.895 45.100 -0.692 0.000 0.771 270 G HN 0.227 nan 8.290 nan 0.000 0.545 271 I N 0.001 120.378 120.570 -0.322 0.000 2.208 271 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 271 I C 3.037 178.920 176.117 -0.390 0.000 1.097 271 I CA 1.068 62.174 61.300 -0.324 0.000 1.363 271 I CB -0.113 37.684 38.000 -0.338 0.000 1.051 271 I HN 0.034 nan 8.210 nan 0.000 0.413 272 R N 0.121 120.330 120.500 -0.486 0.000 2.075 272 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 272 R C 2.281 178.186 176.300 -0.658 0.000 1.126 272 R CA 1.272 57.111 56.100 -0.435 0.000 0.963 272 R CB -0.459 29.663 30.300 -0.296 0.000 0.858 272 R HN 0.334 nan 8.270 nan 0.000 0.435 273 M N -0.049 118.927 119.600 -1.039 0.000 2.086 273 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 273 M C 1.639 177.491 176.300 -0.748 0.000 1.067 273 M CA 1.724 56.102 55.300 -1.536 0.000 1.116 273 M CB -0.010 31.847 32.600 -1.238 0.000 1.348 273 M HN 0.036 nan 8.290 nan 0.000 0.407 274 V N 0.846 120.478 119.914 -0.471 0.000 2.332 274 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 274 V C 2.360 178.354 176.094 -0.167 0.000 1.055 274 V CA 2.104 64.255 62.300 -0.248 0.000 1.038 274 V CB -0.827 30.900 31.823 -0.159 0.000 0.651 274 V HN 0.521 nan 8.190 nan 0.000 0.450 275 R N -0.171 120.214 120.500 -0.192 0.000 2.081 275 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 275 R C 2.168 178.438 176.300 -0.050 0.000 1.131 275 R CA 1.876 57.906 56.100 -0.116 0.000 0.960 275 R CB -0.489 29.736 30.300 -0.124 0.000 0.856 275 R HN 0.570 nan 8.270 nan 0.000 0.436 276 D N 0.579 120.943 120.400 -0.060 0.000 2.097 276 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 276 D C 1.797 178.211 176.300 0.189 0.000 0.989 276 D CA 1.192 55.255 54.000 0.105 0.000 0.827 276 D CB 0.004 40.937 40.800 0.221 0.000 0.966 276 D HN 0.110 nan 8.370 nan 0.000 0.456 277 L N 0.020 121.290 121.223 0.078 0.000 2.046 277 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 277 L C 2.265 179.246 176.870 0.185 0.000 1.077 277 L CA 1.012 55.943 54.840 0.151 0.000 0.747 277 L CB -0.618 41.419 42.059 -0.037 0.000 0.896 277 L HN 0.097 nan 8.230 nan 0.000 0.432 278 N N -0.025 118.730 118.700 0.092 0.000 2.106 278 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 278 N C 1.915 177.472 175.510 0.078 0.000 1.029 278 N CA 1.438 54.543 53.050 0.092 0.000 0.848 278 N CB -0.207 38.326 38.487 0.077 0.000 1.007 278 N HN 0.305 nan 8.380 nan 0.000 0.423 279 M N 0.272 119.906 119.600 0.056 0.000 2.200 279 M HA -0.024 4.456 4.480 -0.000 0.000 0.265 279 M C 0.775 177.088 176.300 0.022 0.000 1.066 279 M CA 1.105 56.424 55.300 0.031 0.000 1.127 279 M CB -0.009 32.603 32.600 0.020 0.000 1.379 279 M HN 0.100 nan 8.290 nan 0.000 0.420 280 N N -1.642 117.082 118.700 0.039 0.000 2.294 280 N HA 0.068 4.808 4.740 -0.000 0.000 0.186 280 N C 0.775 176.083 175.510 -0.337 0.000 1.107 280 N CA 0.794 53.770 53.050 -0.123 0.000 0.884 280 N CB 0.516 38.920 38.487 -0.138 0.000 1.030 280 N HN 0.361 nan 8.380 nan 0.000 0.482 281 Y N 0.059 120.389 120.300 0.051 0.000 2.673 281 Y HA 0.331 4.881 4.550 -0.000 0.000 0.278 281 Y C 2.043 177.970 175.900 0.045 0.000 1.127 281 Y CA -0.023 58.109 58.100 0.053 0.000 1.261 281 Y CB 0.199 38.694 38.460 0.058 0.000 1.412 281 Y HN -0.186 nan 8.280 nan 0.000 0.496 282 L N -0.854 120.491 121.223 0.203 0.000 2.145 282 L HA 0.092 4.432 4.340 -0.000 0.000 0.201 282 L C 2.544 179.461 176.870 0.078 0.000 1.075 282 L CA 0.952 55.865 54.840 0.122 0.000 0.773 282 L CB -0.637 41.476 42.059 0.089 0.000 0.936 282 L HN 0.172 nan 8.230 nan 0.000 0.451 283 A N 0.857 123.719 122.820 0.070 0.000 1.902 283 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 283 A C -0.221 177.387 177.584 0.039 0.000 1.181 283 A CA 1.533 53.601 52.037 0.051 0.000 0.623 283 A CB -1.773 17.254 19.000 0.046 0.000 0.818 283 A HN 0.270 nan 8.150 nan 0.000 0.443 284 P HA -0.068 nan 4.420 nan 0.000 0.225 284 P C 1.022 178.342 177.300 0.034 0.000 1.148 284 P CA 0.610 63.724 63.100 0.022 0.000 0.779 284 P CB -0.133 31.568 31.700 0.002 0.000 0.780 285 L N -0.093 121.159 121.223 0.050 0.000 2.551 285 L HA -0.093 4.247 4.340 -0.000 0.000 0.228 285 L C 1.961 178.855 176.870 0.039 0.000 1.153 285 L CA 0.642 55.518 54.840 0.059 0.000 0.851 285 L CB -0.862 41.246 42.059 0.081 0.000 0.959 285 L HN 0.151 nan 8.230 nan 0.000 0.451 286 N N 0.983 119.701 118.700 0.029 0.000 2.381 286 N HA -0.167 4.573 4.740 -0.000 0.000 0.182 286 N C 1.637 177.149 175.510 0.004 0.000 1.025 286 N CA 1.304 54.364 53.050 0.017 0.000 0.888 286 N CB -0.251 38.250 38.487 0.023 0.000 0.965 286 N HN 0.228 nan 8.380 nan 0.000 0.438 287 A N 0.173 123.000 122.820 0.012 0.000 2.015 287 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 287 A C 2.016 179.605 177.584 0.008 0.000 1.163 287 A CA 1.421 53.464 52.037 0.010 0.000 0.646 287 A CB -0.362 18.648 19.000 0.017 0.000 0.806 287 A HN 0.417 nan 8.150 nan 0.000 0.448 288 S N -1.170 114.540 115.700 0.017 0.000 2.523 288 S HA 0.391 4.861 4.470 -0.000 0.000 0.217 288 S C 0.321 174.899 174.600 -0.038 0.000 0.996 288 S CA -0.361 57.858 58.200 0.032 0.000 0.921 288 S CB 0.039 63.293 63.200 0.090 0.000 0.829 288 S HN 0.373 nan 8.310 nan 0.000 0.495 289 L N 3.239 124.401 121.223 -0.102 0.000 2.360 289 L HA 0.447 4.787 4.340 -0.000 0.000 0.271 289 L C -2.181 174.490 176.870 -0.332 0.000 1.057 289 L CA -2.494 52.177 54.840 -0.283 0.000 0.803 289 L CB 0.681 42.659 42.059 -0.136 0.000 1.207 289 L HN -0.030 nan 8.230 nan 0.000 0.445 290 P HA -0.016 nan 4.420 nan 0.000 0.268 290 P C 0.083 177.286 177.300 -0.161 0.000 1.208 290 P CA -0.187 62.727 63.100 -0.311 0.000 0.777 290 P CB 0.842 32.344 31.700 -0.331 0.000 0.875 291 A N 2.432 125.193 122.820 -0.098 0.000 2.024 291 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 291 A C 2.179 179.736 177.584 -0.046 0.000 1.164 291 A CA 2.035 54.038 52.037 -0.058 0.000 0.643 291 A CB -1.586 17.388 19.000 -0.044 0.000 0.806 291 A HN 0.674 nan 8.150 nan 0.000 0.451 292 S N -0.818 114.854 115.700 -0.047 0.000 2.442 292 S HA -0.100 4.370 4.470 -0.000 0.000 0.236 292 S C 1.799 176.398 174.600 -0.003 0.000 1.007 292 S CA 0.868 59.054 58.200 -0.024 0.000 0.965 292 S CB -0.260 62.936 63.200 -0.007 0.000 0.773 292 S HN 0.482 nan 8.310 nan 0.000 0.504 293 R N 0.777 121.273 120.500 -0.007 0.000 2.200 293 R HA 0.376 4.716 4.340 -0.000 0.000 0.208 293 R C 0.631 177.007 176.300 0.126 0.000 1.033 293 R CA 0.119 56.250 56.100 0.052 0.000 1.000 293 R CB -0.716 29.588 30.300 0.007 0.000 0.906 293 R HN 0.471 nan 8.270 nan 0.000 0.462 294 L N -0.397 120.868 121.223 0.070 0.000 2.399 294 L HA 0.363 4.703 4.340 -0.000 0.000 0.266 294 L C 1.270 178.174 176.870 0.056 0.000 1.114 294 L CA -0.598 54.313 54.840 0.117 0.000 0.804 294 L CB 0.912 42.997 42.059 0.042 0.000 1.146 294 L HN 0.036 nan 8.230 nan 0.000 0.451 295 G N 0.316 109.186 108.800 0.117 0.000 2.563 295 G HA2 0.203 4.163 3.960 -0.000 0.000 0.283 295 G HA3 0.203 4.163 3.960 -0.000 0.000 0.283 295 G C 0.620 175.447 174.900 -0.122 0.000 1.309 295 G CA -0.543 44.431 45.100 -0.210 0.000 1.022 295 G HN 0.688 nan 8.290 nan 0.000 0.501 296 R N -0.911 119.498 120.500 -0.152 0.000 2.328 296 R HA -0.041 4.299 4.340 -0.000 0.000 0.207 296 R C 1.434 177.707 176.300 -0.045 0.000 1.056 296 R CA 0.835 56.878 56.100 -0.095 0.000 1.016 296 R CB 0.097 30.337 30.300 -0.100 0.000 0.872 296 R HN 0.463 nan 8.270 nan 0.000 0.471 297 Q N -0.973 118.819 119.800 -0.014 0.000 2.172 297 Q HA 0.204 4.544 4.340 -0.000 0.000 0.217 297 Q C 0.506 176.515 176.000 0.015 0.000 0.832 297 Q CA 0.307 56.111 55.803 0.002 0.000 1.010 297 Q CB 1.562 30.309 28.738 0.014 0.000 1.133 297 Q HN 0.382 nan 8.270 nan 0.000 0.489 298 G N 1.487 110.297 108.800 0.016 0.000 2.160 298 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 298 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 298 G C -0.132 174.798 174.900 0.049 0.000 1.008 298 G CA 0.390 45.504 45.100 0.023 0.000 0.724 298 G HN 0.413 nan 8.290 nan 0.000 0.514 299 E N 0.379 120.633 120.200 0.090 0.000 2.301 299 E HA 0.671 5.021 4.350 -0.000 0.000 0.275 299 E C 0.463 177.140 176.600 0.129 0.000 1.030 299 E CA -0.094 56.370 56.400 0.108 0.000 0.852 299 E CB 1.532 31.314 29.700 0.137 0.000 1.060 299 E HN 0.946 nan 8.360 nan 0.000 0.401 300 A N 4.142 127.002 122.820 0.066 0.000 2.386 300 A HA 0.406 4.726 4.320 -0.000 0.000 0.248 300 A C -2.184 175.349 177.584 -0.084 0.000 1.082 300 A CA -1.328 50.727 52.037 0.031 0.000 0.789 300 A CB -0.374 18.639 19.000 0.023 0.000 1.025 300 A HN 0.539 nan 8.150 nan 0.000 0.490 301 P HA 0.209 nan 4.420 nan 0.000 0.268 301 P C -0.536 176.596 177.300 -0.280 0.000 1.204 301 P CA 0.346 63.135 63.100 -0.519 0.000 0.768 301 P CB 0.493 31.921 31.700 -0.453 0.000 0.842 302 Q N 0.894 120.509 119.800 -0.309 0.000 2.873 302 Q HA 0.794 5.134 4.340 -0.000 0.000 0.297 302 Q C -0.844 175.049 176.000 -0.178 0.000 1.064 302 Q CA -1.228 54.500 55.803 -0.126 0.000 0.816 302 Q CB 1.789 30.579 28.738 0.086 0.000 1.481 302 Q HN 0.422 nan 8.270 nan 0.000 0.488 303 A N 0.942 123.748 122.820 -0.023 0.000 2.324 303 A HA 0.611 4.931 4.320 -0.000 0.000 0.330 303 A C -1.167 176.483 177.584 0.110 0.000 1.165 303 A CA -0.412 51.613 52.037 -0.021 0.000 0.813 303 A CB 0.596 19.584 19.000 -0.021 0.000 1.197 303 A HN 0.716 nan 8.150 nan 0.000 0.484 304 D N -0.238 120.198 120.400 0.060 0.000 2.723 304 D HA 0.304 4.944 4.640 -0.000 0.000 0.247 304 D C 0.913 177.245 176.300 0.053 0.000 1.134 304 D CA -0.065 54.027 54.000 0.152 0.000 1.099 304 D CB 0.042 40.992 40.800 0.249 0.000 1.287 304 D HN 0.259 nan 8.370 nan 0.000 0.634 305 C N -0.952 118.365 119.300 0.028 0.000 2.440 305 C HA 0.072 4.532 4.460 -0.000 0.000 0.278 305 C C 2.498 177.492 174.990 0.008 0.000 1.295 305 C CA 0.645 59.657 59.018 -0.011 0.000 1.738 305 C CB -1.147 26.524 27.740 -0.114 0.000 1.987 305 C HN 0.603 nan 8.230 nan 0.000 0.492 306 R N 1.047 121.516 120.500 -0.052 0.000 2.148 306 R HA -0.125 4.215 4.340 -0.000 0.000 0.227 306 R C 1.974 178.203 176.300 -0.118 0.000 1.103 306 R CA 1.602 57.620 56.100 -0.136 0.000 0.983 306 R CB -0.394 29.780 30.300 -0.211 0.000 0.874 306 R HN 0.508 nan 8.270 nan 0.000 0.451 307 T N -0.311 114.223 114.554 -0.032 0.000 2.699 307 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 307 T C 1.814 176.477 174.700 -0.062 0.000 1.036 307 T CA 1.617 63.704 62.100 -0.023 0.000 1.147 307 T CB -0.247 68.593 68.868 -0.047 0.000 0.862 307 T HN 0.416 nan 8.240 nan 0.000 0.446 308 C N -0.318 118.951 119.300 -0.051 0.000 2.541 308 C HA 0.132 4.592 4.460 -0.000 0.000 0.284 308 C C 2.603 177.502 174.990 -0.152 0.000 1.341 308 C CA -0.248 58.703 59.018 -0.111 0.000 1.732 308 C CB -0.879 26.800 27.740 -0.103 0.000 2.126 308 C HN 0.617 nan 8.230 nan 0.000 0.505 309 H N 0.527 119.515 119.070 -0.136 0.000 2.403 309 H HA -0.031 4.525 4.556 -0.000 0.000 0.298 309 H C 0.642 175.840 175.328 -0.218 0.000 1.059 309 H CA 0.900 56.854 56.048 -0.156 0.000 1.363 309 H CB -0.183 29.498 29.762 -0.135 0.000 1.410 309 H HN 0.571 nan 8.280 nan 0.000 0.528 310 Q N -0.706 118.983 119.800 -0.184 0.000 2.435 310 Q HA -0.221 4.119 4.340 -0.000 0.000 0.312 310 Q C 0.770 176.619 176.000 -0.251 0.000 1.333 310 Q CA 0.343 55.924 55.803 -0.369 0.000 0.883 310 Q CB -1.871 26.714 28.738 -0.255 0.000 1.170 310 Q HN 0.846 nan 8.270 nan 0.000 0.443 311 G N -2.292 106.382 108.800 -0.210 0.000 2.141 311 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 311 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 311 G C 0.050 174.853 174.900 -0.162 0.000 0.982 311 G CA -0.010 44.990 45.100 -0.166 0.000 0.662 311 G HN 0.436 nan 8.290 nan 0.000 0.527 312 V N 0.572 120.379 119.914 -0.179 0.000 2.735 312 V HA 0.600 4.720 4.120 -0.000 0.000 0.310 312 V C 1.653 177.664 176.094 -0.138 0.000 1.061 312 V CA 0.160 62.276 62.300 -0.306 0.000 0.913 312 V CB 1.557 33.011 31.823 -0.615 0.000 1.005 312 V HN 0.598 nan 8.190 nan 0.000 0.428 313 T N 0.280 114.711 114.554 -0.205 0.000 2.881 313 T HA -0.014 4.336 4.350 -0.000 0.000 0.270 313 T C 0.579 175.380 174.700 0.167 0.000 1.068 313 T CA 1.017 63.065 62.100 -0.086 0.000 1.131 313 T CB -0.051 68.656 68.868 -0.268 0.000 0.871 313 T HN 0.538 nan 8.240 nan 0.000 0.479 314 K N 1.810 122.201 120.400 -0.014 0.000 2.324 314 K HA 0.458 4.778 4.320 -0.000 0.000 0.253 314 K C -3.135 173.304 176.600 -0.269 0.000 0.932 314 K CA -2.748 53.492 56.287 -0.078 0.000 0.799 314 K CB 2.109 34.583 32.500 -0.044 0.000 1.154 314 K HN -0.035 nan 8.250 nan 0.000 0.425 315 P HA 0.006 nan 4.420 nan 0.000 0.264 315 P C -0.401 176.810 177.300 -0.149 0.000 1.193 315 P CA 0.097 62.986 63.100 -0.352 0.000 0.763 315 P CB 0.289 31.752 31.700 -0.396 0.000 0.810 316 L N 2.669 123.854 121.223 -0.064 0.000 3.839 316 L HA -0.253 4.087 4.340 -0.000 0.000 0.416 316 L C 0.042 177.105 176.870 0.321 0.000 1.195 316 L CA 0.221 55.161 54.840 0.167 0.000 0.946 316 L CB -2.437 39.702 42.059 0.133 0.000 1.891 316 L HN 0.433 nan 8.230 nan 0.000 0.963 317 F N -1.184 118.779 119.950 0.022 0.000 3.100 317 F HA -0.192 4.335 4.527 -0.000 0.000 0.283 317 F C 1.657 177.483 175.800 0.044 0.000 0.900 317 F CA 1.862 59.883 58.000 0.036 0.000 1.010 317 F CB -1.865 37.160 39.000 0.042 0.000 1.029 317 F HN 0.495 nan 8.300 nan 0.000 0.637 318 G N -1.494 107.374 108.800 0.114 0.000 2.157 318 G HA2 0.074 4.034 3.960 -0.000 0.000 0.248 318 G HA3 0.074 4.034 3.960 -0.000 0.000 0.248 318 G C 0.433 175.406 174.900 0.122 0.000 0.979 318 G CA -0.000 45.156 45.100 0.093 0.000 0.650 318 G HN 1.606 nan 8.290 nan 0.000 0.529 319 A N -0.303 122.626 122.820 0.182 0.000 2.520 319 A HA 0.673 4.993 4.320 -0.000 0.000 0.235 319 A C 0.764 178.466 177.584 0.197 0.000 1.065 319 A CA 1.401 53.559 52.037 0.202 0.000 0.764 319 A CB 0.701 19.904 19.000 0.339 0.000 1.002 319 A HN 1.784 nan 8.150 nan 0.000 0.502 320 S N 0.304 116.071 115.700 0.112 0.000 2.549 320 S HA 0.660 5.130 4.470 -0.000 0.000 0.280 320 S C -0.062 174.557 174.600 0.032 0.000 1.109 320 S CA -0.822 57.434 58.200 0.094 0.000 0.905 320 S CB 0.956 64.195 63.200 0.065 0.000 1.081 320 S HN 0.620 nan 8.310 nan 0.000 0.477 321 R N 3.034 123.585 120.500 0.084 0.000 2.629 321 R HA 0.228 4.568 4.340 -0.000 0.000 0.408 321 R C 1.104 177.523 176.300 0.197 0.000 1.057 321 R CA -0.180 56.004 56.100 0.141 0.000 1.119 321 R CB -0.596 29.867 30.300 0.272 0.000 1.403 321 R HN 0.648 nan 8.270 nan 0.000 0.576 322 L N 1.220 122.516 121.223 0.122 0.000 2.046 322 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 322 L C 1.897 178.820 176.870 0.090 0.000 1.077 322 L CA 1.887 56.794 54.840 0.113 0.000 0.747 322 L CB 0.028 42.130 42.059 0.073 0.000 0.896 322 L HN -0.003 nan 8.230 nan 0.000 0.432 323 K N -0.618 119.810 120.400 0.048 0.000 2.217 323 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 323 K C 1.592 178.171 176.600 -0.033 0.000 1.051 323 K CA 1.267 57.561 56.287 0.010 0.000 0.952 323 K CB -0.104 32.393 32.500 -0.005 0.000 0.736 323 K HN 0.418 nan 8.250 nan 0.000 0.453 324 D N -0.370 119.995 120.400 -0.059 0.000 2.183 324 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 324 D C -0.040 175.956 176.300 -0.506 0.000 0.969 324 D CA 1.208 55.035 54.000 -0.289 0.000 0.842 324 D CB 0.232 40.846 40.800 -0.309 0.000 0.957 324 D HN 0.209 nan 8.370 nan 0.000 0.484 325 Y N -0.554 119.802 120.300 0.093 0.000 2.662 325 Y HA 0.262 4.812 4.550 -0.000 0.000 0.358 325 Y C -1.856 174.099 175.900 0.092 0.000 1.041 325 Y CA -1.896 56.273 58.100 0.115 0.000 1.184 325 Y CB 1.750 40.340 38.460 0.218 0.000 1.114 325 Y HN -0.134 nan 8.280 nan 0.000 0.650 326 P HA -0.144 nan 4.420 nan 0.000 0.220 326 P C 0.836 178.211 177.300 0.124 0.000 1.148 326 P CA 1.376 64.541 63.100 0.108 0.000 0.803 326 P CB 0.444 32.182 31.700 0.064 0.000 0.782 327 E N -0.259 120.034 120.200 0.154 0.000 2.187 327 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 327 E C 1.525 178.205 176.600 0.133 0.000 1.004 327 E CA 0.964 57.450 56.400 0.144 0.000 0.813 327 E CB -0.986 28.811 29.700 0.162 0.000 0.736 327 E HN 0.307 nan 8.360 nan 0.000 0.468 328 L N -0.506 120.810 121.223 0.155 0.000 2.592 328 L HA 0.283 4.623 4.340 -0.000 0.000 0.227 328 L C 0.724 177.651 176.870 0.095 0.000 1.127 328 L CA 0.039 54.953 54.840 0.124 0.000 0.884 328 L CB -0.379 41.764 42.059 0.139 0.000 1.065 328 L HN 0.244 nan 8.230 nan 0.000 0.457 329 G N 0.485 109.341 108.800 0.093 0.000 2.515 329 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 329 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 329 G C -3.090 171.849 174.900 0.066 0.000 1.274 329 G CA -1.194 43.949 45.100 0.071 0.000 0.874 329 G HN -0.142 nan 8.290 nan 0.000 0.631 330 P HA 0.439 nan 4.420 nan 0.000 0.271 330 P C -0.127 177.196 177.300 0.038 0.000 1.216 330 P CA -0.306 62.816 63.100 0.036 0.000 0.776 330 P CB 0.678 32.390 31.700 0.019 0.000 0.881 331 I N 1.543 122.136 120.570 0.037 0.000 2.306 331 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 331 I C 1.284 177.418 176.117 0.028 0.000 1.036 331 I CA -0.652 60.673 61.300 0.041 0.000 1.221 331 I CB -0.191 37.840 38.000 0.051 0.000 1.385 331 I HN 0.391 nan 8.210 nan 0.000 0.472 332 K N 0.000 120.415 120.400 0.026 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.298 56.287 0.018 0.000 0.838 332 K CB 0.000 32.509 32.500 0.016 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543