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 1w28_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDTTVPTFSL AELQQGLHQD EFRRCLRDKG LFYLTDCGLT DTELKSAKDL DATA SEQUENCE VIDFFEHGSE AEKRAVTSPV PTMRRGFTGL EXXXXXXXXX XXXXXXYSMC DATA SEQUENCE YSMGTADNLF PSGDFERIWT QYFDRQYTAS RAVAREVLRA TGTEPDGGVE DATA SEQUENCE AFLDCEPLLR FRYFPQXXXX XXXXXXXLRM APHYDLSMVT LIQQTPCANG DATA SEQUENCE FVSLQAEVGG AFTDLPYRPD AVLVFCGAIA TLVTGGQVKA PRHHVAAPRR DATA SEQUENCE DQIAGSSRTS SVFFLRPNAD FTFSVPLARE CGFDVSLDGE TATFQDWI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 D N 3.656 124.067 120.400 0.019 0.000 2.402 2 D HA 0.278 4.918 4.640 -0.001 0.000 0.235 2 D C 0.859 177.181 176.300 0.036 0.000 1.226 2 D CA 0.831 54.848 54.000 0.028 0.000 0.918 2 D CB 1.062 41.880 40.800 0.030 0.000 1.043 2 D HN 0.424 nan 8.370 nan 0.000 0.506 3 T N -0.834 113.743 114.554 0.039 0.000 3.044 3 T HA 0.107 4.456 4.350 -0.001 0.000 0.260 3 T C 0.827 175.566 174.700 0.065 0.000 1.019 3 T CA -0.293 61.838 62.100 0.051 0.000 0.921 3 T CB -0.165 68.731 68.868 0.047 0.000 1.053 3 T HN 0.290 nan 8.240 nan 0.000 0.533 4 T N 0.583 115.172 114.554 0.058 0.000 2.904 4 T HA 0.619 4.968 4.350 -0.001 0.000 0.290 4 T C -0.145 174.609 174.700 0.091 0.000 1.018 4 T CA -0.619 61.520 62.100 0.064 0.000 1.075 4 T CB 1.411 70.301 68.868 0.037 0.000 0.986 4 T HN 0.054 nan 8.240 nan 0.000 0.523 5 V N 4.968 124.953 119.914 0.119 0.000 2.347 5 V HA 0.419 4.539 4.120 -0.001 0.000 0.280 5 V C -1.674 174.514 176.094 0.157 0.000 1.021 5 V CA -1.615 60.787 62.300 0.170 0.000 0.847 5 V CB 0.852 32.808 31.823 0.221 0.000 0.990 5 V HN 0.903 nan 8.190 nan 0.000 0.444 6 P HA 0.357 nan 4.420 nan 0.000 0.274 6 P C -0.456 176.810 177.300 -0.058 0.000 1.256 6 P CA -0.220 62.835 63.100 -0.075 0.000 0.795 6 P CB 0.853 32.428 31.700 -0.208 0.000 1.038 7 T N 0.993 115.358 114.554 -0.316 0.000 2.841 7 T HA 0.604 4.953 4.350 -0.001 0.000 0.283 7 T C -0.662 173.705 174.700 -0.554 0.000 1.000 7 T CA 0.015 61.995 62.100 -0.200 0.000 0.977 7 T CB 0.292 69.079 68.868 -0.133 0.000 0.979 7 T HN 0.150 nan 8.240 nan 0.000 0.446 8 F N 0.844 120.848 119.950 0.090 0.000 2.577 8 F HA 0.616 5.142 4.527 -0.001 0.000 0.318 8 F C 0.637 176.439 175.800 0.005 0.000 1.065 8 F CA -1.069 56.921 58.000 -0.017 0.000 0.929 8 F CB 1.851 40.785 39.000 -0.109 0.000 1.237 8 F HN 0.428 nan 8.300 nan 0.000 0.468 9 S N 2.212 118.015 115.700 0.173 0.000 2.475 9 S HA 0.248 4.717 4.470 -0.001 0.000 0.281 9 S C 0.877 175.510 174.600 0.055 0.000 1.198 9 S CA -0.648 57.611 58.200 0.098 0.000 1.063 9 S CB 0.666 63.907 63.200 0.069 0.000 0.972 9 S HN 0.702 nan 8.310 nan 0.000 0.486 10 L N 6.401 127.638 121.223 0.024 0.000 2.042 10 L HA 0.037 4.377 4.340 -0.001 0.000 0.210 10 L C 2.492 179.328 176.870 -0.058 0.000 1.076 10 L CA 2.662 57.478 54.840 -0.040 0.000 0.749 10 L CB -1.377 40.672 42.059 -0.015 0.000 0.893 10 L HN 0.890 nan 8.230 nan 0.000 0.432 11 A N -0.932 121.871 122.820 -0.028 0.000 1.908 11 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 11 A C 2.180 179.740 177.584 -0.040 0.000 1.181 11 A CA 1.903 53.920 52.037 -0.033 0.000 0.627 11 A CB -0.632 18.357 19.000 -0.019 0.000 0.818 11 A HN 0.628 nan 8.150 nan 0.000 0.445 12 E N -0.276 119.914 120.200 -0.017 0.000 2.072 12 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 12 E C 1.959 178.516 176.600 -0.072 0.000 0.985 12 E CA 1.040 57.430 56.400 -0.017 0.000 0.801 12 E CB -0.280 29.470 29.700 0.083 0.000 0.750 12 E HN 0.637 nan 8.360 nan 0.000 0.452 13 L N 0.793 121.949 121.223 -0.111 0.000 2.046 13 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 13 L C 2.501 179.261 176.870 -0.184 0.000 1.077 13 L CA 1.263 55.958 54.840 -0.242 0.000 0.747 13 L CB -0.345 41.410 42.059 -0.508 0.000 0.896 13 L HN 0.136 nan 8.230 nan 0.000 0.432 14 Q N -0.349 119.369 119.800 -0.136 0.000 2.226 14 Q HA -0.226 4.114 4.340 -0.001 0.000 0.204 14 Q C 1.944 177.897 176.000 -0.078 0.000 0.975 14 Q CA 1.153 56.899 55.803 -0.096 0.000 0.866 14 Q CB -0.024 28.670 28.738 -0.072 0.000 0.915 14 Q HN 0.571 nan 8.270 nan 0.000 0.440 15 Q N -0.913 118.839 119.800 -0.080 0.000 2.482 15 Q HA 0.057 4.396 4.340 -0.001 0.000 0.209 15 Q C 0.728 176.677 176.000 -0.086 0.000 0.961 15 Q CA 0.447 56.205 55.803 -0.074 0.000 0.945 15 Q CB 0.511 29.206 28.738 -0.072 0.000 1.012 15 Q HN 0.513 nan 8.270 nan 0.000 0.515 16 G N 0.679 109.420 108.800 -0.100 0.000 2.136 16 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.242 16 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.242 16 G C -0.054 174.770 174.900 -0.126 0.000 0.989 16 G CA -0.198 44.845 45.100 -0.095 0.000 0.682 16 G HN 0.241 nan 8.290 nan 0.000 0.522 17 L N -0.263 120.845 121.223 -0.192 0.000 2.399 17 L HA 0.502 4.841 4.340 -0.001 0.000 0.266 17 L C 1.446 178.127 176.870 -0.313 0.000 1.114 17 L CA -0.831 53.793 54.840 -0.360 0.000 0.804 17 L CB 0.530 42.246 42.059 -0.573 0.000 1.146 17 L HN 0.417 nan 8.230 nan 0.000 0.451 18 H N 0.909 119.994 119.070 0.026 0.000 2.776 18 H HA -0.221 4.334 4.556 -0.001 0.000 0.300 18 H C 1.248 176.603 175.328 0.046 0.000 1.161 18 H CA 0.817 56.910 56.048 0.076 0.000 1.147 18 H CB -1.408 28.465 29.762 0.185 0.000 1.366 18 H HN 0.699 nan 8.280 nan 0.000 0.397 19 Q N 0.050 119.891 119.800 0.069 0.000 2.077 19 Q HA -0.154 4.186 4.340 -0.001 0.000 0.206 19 Q C 1.633 177.685 176.000 0.086 0.000 0.989 19 Q CA 2.030 57.868 55.803 0.058 0.000 0.853 19 Q CB 0.077 28.828 28.738 0.021 0.000 0.907 19 Q HN 0.415 nan 8.270 nan 0.000 0.418 20 D N -0.219 120.231 120.400 0.084 0.000 2.123 20 D HA -0.148 4.492 4.640 -0.001 0.000 0.200 20 D C 1.610 177.962 176.300 0.087 0.000 0.976 20 D CA 0.917 54.958 54.000 0.068 0.000 0.831 20 D CB -0.091 40.744 40.800 0.060 0.000 0.974 20 D HN 0.298 nan 8.370 nan 0.000 0.469 21 E N -0.655 119.636 120.200 0.151 0.000 2.072 21 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 21 E C 1.939 178.656 176.600 0.195 0.000 0.985 21 E CA 0.531 57.055 56.400 0.206 0.000 0.801 21 E CB -0.147 29.736 29.700 0.305 0.000 0.750 21 E HN 0.153 nan 8.360 nan 0.000 0.452 22 F N 1.825 121.701 119.950 -0.123 0.000 2.134 22 F HA -0.095 4.431 4.527 -0.001 0.000 0.299 22 F C 2.453 178.096 175.800 -0.262 0.000 1.097 22 F CA 1.668 59.361 58.000 -0.511 0.000 1.264 22 F CB -0.270 38.289 39.000 -0.735 0.000 1.001 22 F HN -0.115 nan 8.300 nan 0.000 0.479 23 R N -0.187 120.216 120.500 -0.162 0.000 2.096 23 R HA -0.182 4.157 4.340 -0.001 0.000 0.235 23 R C 2.346 178.555 176.300 -0.151 0.000 1.127 23 R CA 1.473 57.459 56.100 -0.190 0.000 0.968 23 R CB -0.182 30.080 30.300 -0.064 0.000 0.861 23 R HN 0.133 nan 8.270 nan 0.000 0.440 24 R N -0.264 120.196 120.500 -0.067 0.000 2.090 24 R HA -0.086 4.253 4.340 -0.001 0.000 0.228 24 R C 2.462 178.748 176.300 -0.023 0.000 1.110 24 R CA 1.412 57.498 56.100 -0.024 0.000 0.973 24 R CB -0.839 29.475 30.300 0.024 0.000 0.869 24 R HN 0.351 nan 8.270 nan 0.000 0.440 25 C N 0.119 119.406 119.300 -0.022 0.000 2.432 25 C HA -0.047 4.413 4.460 -0.001 0.000 0.277 25 C C 2.312 177.279 174.990 -0.037 0.000 1.249 25 C CA 0.719 59.755 59.018 0.031 0.000 1.725 25 C CB -1.077 26.752 27.740 0.149 0.000 2.028 25 C HN 0.516 nan 8.230 nan 0.000 0.477 26 L N 0.554 121.642 121.223 -0.226 0.000 2.013 26 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 26 L C 3.073 179.903 176.870 -0.067 0.000 1.073 26 L CA 2.279 57.006 54.840 -0.189 0.000 0.753 26 L CB -0.901 40.935 42.059 -0.372 0.000 0.890 26 L HN 0.436 nan 8.230 nan 0.000 0.432 27 R N -0.150 120.308 120.500 -0.069 0.000 2.090 27 R HA -0.141 4.199 4.340 -0.001 0.000 0.228 27 R C 1.381 177.679 176.300 -0.004 0.000 1.110 27 R CA 1.729 57.810 56.100 -0.031 0.000 0.973 27 R CB 0.068 30.347 30.300 -0.034 0.000 0.869 27 R HN 0.355 nan 8.270 nan 0.000 0.440 28 D N -0.937 119.467 120.400 0.007 0.000 2.392 28 D HA 0.052 4.691 4.640 -0.001 0.000 0.206 28 D C 1.033 177.360 176.300 0.044 0.000 1.046 28 D CA 0.688 54.702 54.000 0.022 0.000 0.865 28 D CB 0.635 41.450 40.800 0.026 0.000 0.969 28 D HN 0.213 nan 8.370 nan 0.000 0.509 29 K N -1.032 119.407 120.400 0.065 0.000 2.485 29 K HA 0.250 4.569 4.320 -0.001 0.000 0.200 29 K C 1.049 177.722 176.600 0.121 0.000 1.344 29 K CA 0.609 56.955 56.287 0.099 0.000 0.948 29 K CB 1.496 34.075 32.500 0.131 0.000 1.454 29 K HN -0.028 nan 8.250 nan 0.000 0.502 30 G N 2.785 111.668 108.800 0.138 0.000 2.179 30 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.257 30 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.257 30 G C -0.098 174.930 174.900 0.213 0.000 1.010 30 G CA 1.003 46.201 45.100 0.163 0.000 0.736 30 G HN 0.311 nan 8.290 nan 0.000 0.513 31 L N -2.949 118.432 121.223 0.263 0.000 2.568 31 L HA 1.005 5.344 4.340 -0.001 0.000 0.257 31 L C -0.629 176.427 176.870 0.310 0.000 1.024 31 L CA -1.646 53.294 54.840 0.166 0.000 0.854 31 L CB 2.043 44.225 42.059 0.204 0.000 1.460 31 L HN 0.804 nan 8.230 nan 0.000 0.409 32 F N -1.705 118.288 119.950 0.073 0.000 2.740 32 F HA 0.555 5.081 4.527 -0.001 0.000 0.312 32 F C -1.856 173.941 175.800 -0.006 0.000 1.121 32 F CA -1.136 56.954 58.000 0.149 0.000 0.977 32 F CB 0.302 39.576 39.000 0.457 0.000 1.265 32 F HN 0.484 nan 8.300 nan 0.000 0.443 33 Y N 2.017 122.427 120.300 0.183 0.000 2.301 33 Y HA 0.627 5.177 4.550 -0.001 0.000 0.328 33 Y C -0.256 175.796 175.900 0.254 0.000 1.242 33 Y CA -0.423 57.724 58.100 0.077 0.000 1.323 33 Y CB 1.330 39.783 38.460 -0.012 0.000 1.266 33 Y HN 0.694 nan 8.280 nan 0.000 0.527 34 L N 2.976 124.383 121.223 0.307 0.000 2.439 34 L HA 0.521 4.860 4.340 -0.001 0.000 0.270 34 L C -0.272 176.683 176.870 0.143 0.000 0.972 34 L CA -0.311 54.697 54.840 0.279 0.000 0.836 34 L CB 1.578 43.804 42.059 0.280 0.000 1.255 34 L HN 0.773 nan 8.230 nan 0.000 0.404 35 T N -0.620 113.999 114.554 0.109 0.000 2.937 35 T HA 0.495 4.844 4.350 -0.001 0.000 0.283 35 T C -0.319 174.402 174.700 0.036 0.000 1.012 35 T CA -0.440 61.688 62.100 0.047 0.000 0.997 35 T CB 1.178 70.058 68.868 0.020 0.000 1.136 35 T HN 0.628 nan 8.240 nan 0.000 0.551 36 D N -0.362 120.045 120.400 0.012 0.000 2.699 36 D HA -0.149 4.490 4.640 -0.001 0.000 0.239 36 D C 0.778 177.075 176.300 -0.004 0.000 1.136 36 D CA 0.999 54.999 54.000 0.001 0.000 0.668 36 D CB -1.699 39.103 40.800 0.004 0.000 1.060 36 D HN 0.909 nan 8.370 nan 0.000 0.429 37 C N -2.542 116.753 119.300 -0.009 0.000 3.115 37 C HA 0.680 5.139 4.460 -0.001 0.000 0.277 37 C C 1.629 176.593 174.990 -0.044 0.000 1.460 37 C CA 0.361 59.366 59.018 -0.023 0.000 1.789 37 C CB -0.038 27.694 27.740 -0.012 0.000 2.674 37 C HN 0.778 nan 8.230 nan 0.000 0.582 38 G N 1.293 110.071 108.800 -0.037 0.000 2.137 38 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.237 38 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.237 38 G C -0.384 174.488 174.900 -0.047 0.000 1.002 38 G CA 0.409 45.483 45.100 -0.044 0.000 0.702 38 G HN 0.668 nan 8.290 nan 0.000 0.515 39 L N 0.877 122.078 121.223 -0.036 0.000 2.346 39 L HA 0.793 5.132 4.340 -0.001 0.000 0.274 39 L C 0.658 177.529 176.870 0.001 0.000 1.007 39 L CA -0.421 54.406 54.840 -0.022 0.000 0.818 39 L CB 2.306 44.346 42.059 -0.031 0.000 1.284 39 L HN 0.347 nan 8.230 nan 0.000 0.424 40 T N -3.437 111.127 114.554 0.017 0.000 2.887 40 T HA 0.288 4.638 4.350 -0.001 0.000 0.288 40 T C 0.264 174.984 174.700 0.034 0.000 1.021 40 T CA -0.808 61.301 62.100 0.016 0.000 1.000 40 T CB 2.012 70.879 68.868 -0.001 0.000 1.034 40 T HN 0.419 nan 8.240 nan 0.000 0.467 41 D N 1.523 121.951 120.400 0.046 0.000 2.149 41 D HA -0.070 4.570 4.640 -0.001 0.000 0.198 41 D C 2.040 178.349 176.300 0.016 0.000 0.990 41 D CA 1.506 55.548 54.000 0.070 0.000 0.839 41 D CB -0.447 40.422 40.800 0.113 0.000 0.948 41 D HN 0.699 nan 8.370 nan 0.000 0.460 42 T N 0.469 115.020 114.554 -0.005 0.000 2.708 42 T HA -0.134 4.215 4.350 -0.001 0.000 0.266 42 T C 1.781 176.430 174.700 -0.084 0.000 1.037 42 T CA 1.206 63.285 62.100 -0.036 0.000 1.146 42 T CB -0.196 68.655 68.868 -0.029 0.000 0.865 42 T HN 0.253 nan 8.240 nan 0.000 0.435 43 E N 0.378 120.528 120.200 -0.083 0.000 2.153 43 E HA -0.079 4.271 4.350 -0.001 0.000 0.194 43 E C 2.071 178.479 176.600 -0.319 0.000 0.988 43 E CA 0.595 56.904 56.400 -0.153 0.000 0.811 43 E CB -0.183 29.481 29.700 -0.059 0.000 0.746 43 E HN 0.254 nan 8.360 nan 0.000 0.466 44 L N 1.202 122.298 121.223 -0.211 0.000 2.056 44 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 44 L C 1.727 178.419 176.870 -0.296 0.000 1.078 44 L CA 1.784 56.437 54.840 -0.310 0.000 0.749 44 L CB -0.125 41.924 42.059 -0.018 0.000 0.901 44 L HN -0.149 nan 8.230 nan 0.000 0.433 45 K N -0.163 120.140 120.400 -0.163 0.000 2.057 45 K HA -0.026 4.294 4.320 -0.001 0.000 0.207 45 K C 2.196 178.693 176.600 -0.171 0.000 1.049 45 K CA 1.506 57.721 56.287 -0.120 0.000 0.931 45 K CB -0.738 31.721 32.500 -0.069 0.000 0.714 45 K HN 0.404 nan 8.250 nan 0.000 0.440 46 S N 1.083 116.651 115.700 -0.220 0.000 2.383 46 S HA -0.084 4.385 4.470 -0.001 0.000 0.227 46 S C 2.103 176.505 174.600 -0.331 0.000 1.026 46 S CA 1.123 59.188 58.200 -0.225 0.000 0.981 46 S CB -0.156 62.919 63.200 -0.209 0.000 0.818 46 S HN 0.435 nan 8.310 nan 0.000 0.472 47 A N 1.946 124.408 122.820 -0.596 0.000 1.898 47 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 47 A C 2.012 179.330 177.584 -0.444 0.000 1.181 47 A CA 1.761 53.247 52.037 -0.918 0.000 0.620 47 A CB -0.535 17.320 19.000 -1.909 0.000 0.819 47 A HN 0.488 nan 8.150 nan 0.000 0.442 48 K N -0.348 119.817 120.400 -0.391 0.000 2.009 48 K HA -0.244 4.076 4.320 -0.001 0.000 0.210 48 K C 1.422 177.986 176.600 -0.059 0.000 1.049 48 K CA 1.954 58.147 56.287 -0.157 0.000 0.929 48 K CB -0.320 32.206 32.500 0.043 0.000 0.714 48 K HN 0.329 nan 8.250 nan 0.000 0.440 49 D N 0.846 121.205 120.400 -0.068 0.000 2.104 49 D HA -0.177 4.462 4.640 -0.001 0.000 0.194 49 D C 1.849 178.177 176.300 0.046 0.000 0.994 49 D CA 0.873 54.863 54.000 -0.017 0.000 0.830 49 D CB -0.279 40.506 40.800 -0.025 0.000 0.959 49 D HN 0.162 nan 8.370 nan 0.000 0.452 50 L N 0.629 121.881 121.223 0.047 0.000 2.093 50 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 50 L C 2.264 179.305 176.870 0.285 0.000 1.085 50 L CA 1.197 56.124 54.840 0.145 0.000 0.755 50 L CB -0.813 41.300 42.059 0.091 0.000 0.904 50 L HN -0.039 nan 8.230 nan 0.000 0.435 51 V N -0.609 119.456 119.914 0.251 0.000 2.427 51 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 51 V C 2.447 178.750 176.094 0.348 0.000 1.051 51 V CA 1.741 64.259 62.300 0.364 0.000 1.048 51 V CB -0.116 31.794 31.823 0.146 0.000 0.666 51 V HN 0.429 nan 8.190 nan 0.000 0.456 52 I N 0.361 121.026 120.570 0.158 0.000 2.315 52 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 52 I C 2.445 178.692 176.117 0.216 0.000 1.117 52 I CA 1.907 63.249 61.300 0.070 0.000 1.404 52 I CB -0.560 37.305 38.000 -0.224 0.000 1.071 52 I HN 0.424 nan 8.210 nan 0.000 0.419 53 D N 1.085 121.626 120.400 0.235 0.000 2.104 53 D HA -0.268 4.372 4.640 -0.001 0.000 0.194 53 D C 2.114 178.610 176.300 0.328 0.000 0.994 53 D CA 1.552 55.741 54.000 0.315 0.000 0.830 53 D CB -0.078 40.888 40.800 0.277 0.000 0.959 53 D HN 0.239 nan 8.370 nan 0.000 0.452 54 F N 0.529 120.579 119.950 0.167 0.000 2.134 54 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 54 F C 2.155 177.958 175.800 0.005 0.000 1.097 54 F CA 1.042 59.074 58.000 0.053 0.000 1.264 54 F CB -0.907 38.080 39.000 -0.022 0.000 1.001 54 F HN -0.046 nan 8.300 nan 0.000 0.479 55 F N 1.228 121.144 119.950 -0.058 0.000 2.095 55 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 55 F C 2.237 177.907 175.800 -0.218 0.000 1.104 55 F CA 2.287 60.210 58.000 -0.128 0.000 1.232 55 F CB -0.435 38.641 39.000 0.126 0.000 0.987 55 F HN 0.041 nan 8.300 nan 0.000 0.475 56 E N -1.715 118.372 120.200 -0.188 0.000 2.216 56 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 56 E C 1.260 177.464 176.600 -0.660 0.000 0.988 56 E CA 1.023 57.134 56.400 -0.482 0.000 0.834 56 E CB -0.067 29.319 29.700 -0.523 0.000 0.772 56 E HN 0.592 nan 8.360 nan 0.000 0.479 57 H N -1.337 117.628 119.070 -0.175 0.000 3.440 57 H HA 0.193 4.749 4.556 -0.001 0.000 0.259 57 H C 0.860 176.058 175.328 -0.216 0.000 1.120 57 H CA 0.278 56.238 56.048 -0.146 0.000 1.191 57 H CB 0.440 30.175 29.762 -0.046 0.000 1.537 57 H HN -0.001 nan 8.280 nan 0.000 0.547 58 G N 2.009 110.604 108.800 -0.343 0.000 2.491 58 G HA2 0.194 4.154 3.960 -0.001 0.000 0.238 58 G HA3 0.194 4.154 3.960 -0.001 0.000 0.238 58 G C 0.631 175.305 174.900 -0.376 0.000 1.277 58 G CA 0.111 44.908 45.100 -0.505 0.000 0.851 58 G HN 0.299 nan 8.290 nan 0.000 0.573 59 S N 1.088 116.658 115.700 -0.216 0.000 2.617 59 S HA 0.188 4.657 4.470 -0.001 0.000 0.259 59 S C 1.094 175.577 174.600 -0.194 0.000 1.301 59 S CA -0.314 57.790 58.200 -0.161 0.000 0.984 59 S CB 1.222 64.373 63.200 -0.082 0.000 0.954 59 S HN 0.583 nan 8.310 nan 0.000 0.572 60 E N 0.906 121.018 120.200 -0.147 0.000 2.106 60 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 60 E C 2.326 178.869 176.600 -0.096 0.000 0.984 60 E CA 1.537 57.856 56.400 -0.135 0.000 0.806 60 E CB -1.148 28.490 29.700 -0.104 0.000 0.750 60 E HN 0.776 nan 8.360 nan 0.000 0.458 61 A N 1.353 124.133 122.820 -0.066 0.000 1.898 61 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 61 A C 2.054 179.629 177.584 -0.015 0.000 1.181 61 A CA 1.486 53.501 52.037 -0.036 0.000 0.620 61 A CB -0.432 18.553 19.000 -0.025 0.000 0.819 61 A HN 0.204 nan 8.150 nan 0.000 0.442 62 E N -0.208 119.988 120.200 -0.006 0.000 2.106 62 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 62 E C 2.021 178.704 176.600 0.138 0.000 0.984 62 E CA 1.299 57.746 56.400 0.079 0.000 0.806 62 E CB -0.088 29.701 29.700 0.148 0.000 0.750 62 E HN 0.579 nan 8.360 nan 0.000 0.458 63 K N 0.403 120.796 120.400 -0.012 0.000 2.062 63 K HA -0.035 4.284 4.320 -0.001 0.000 0.205 63 K C 2.184 178.779 176.600 -0.007 0.000 1.051 63 K CA 0.748 56.995 56.287 -0.067 0.000 0.941 63 K CB 0.007 32.345 32.500 -0.270 0.000 0.719 63 K HN -0.019 nan 8.250 nan 0.000 0.440 64 R N 0.389 120.878 120.500 -0.019 0.000 2.096 64 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 64 R C 2.252 178.564 176.300 0.020 0.000 1.127 64 R CA 1.313 57.412 56.100 -0.002 0.000 0.968 64 R CB -0.307 29.984 30.300 -0.015 0.000 0.861 64 R HN 0.168 nan 8.270 nan 0.000 0.440 65 A N 0.745 123.578 122.820 0.022 0.000 2.119 65 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 65 A C 1.894 179.494 177.584 0.027 0.000 1.153 65 A CA 1.293 53.342 52.037 0.020 0.000 0.692 65 A CB 0.006 19.015 19.000 0.015 0.000 0.799 65 A HN 0.259 nan 8.150 nan 0.000 0.458 66 V N -4.030 115.917 119.914 0.057 0.000 3.319 66 V HA 0.263 4.383 4.120 -0.001 0.000 0.317 66 V C 0.332 176.562 176.094 0.227 0.000 1.411 66 V CA 0.005 62.369 62.300 0.106 0.000 1.112 66 V CB -0.559 31.311 31.823 0.079 0.000 1.031 66 V HN 0.124 nan 8.190 nan 0.000 0.448 67 T N 2.202 116.845 114.554 0.148 0.000 2.856 67 T HA 0.331 4.680 4.350 -0.001 0.000 0.292 67 T C 0.533 175.283 174.700 0.084 0.000 0.980 67 T CA 0.271 62.464 62.100 0.155 0.000 1.091 67 T CB 1.089 70.015 68.868 0.096 0.000 0.936 67 T HN 0.508 nan 8.240 nan 0.000 0.503 68 S N 5.730 121.473 115.700 0.072 0.000 2.555 68 S HA 0.047 4.517 4.470 -0.001 0.000 0.293 68 S C -1.189 173.418 174.600 0.011 0.000 1.248 68 S CA -1.021 57.188 58.200 0.015 0.000 1.096 68 S CB 0.537 63.736 63.200 -0.002 0.000 0.881 68 S HN 0.554 nan 8.310 nan 0.000 0.498 69 P HA -0.010 nan 4.420 nan 0.000 0.217 69 P C 0.253 177.550 177.300 -0.005 0.000 1.150 69 P CA 0.673 63.772 63.100 -0.003 0.000 0.832 69 P CB 0.281 31.976 31.700 -0.009 0.000 0.787 70 V N -0.846 119.062 119.914 -0.011 0.000 2.686 70 V HA 0.307 4.426 4.120 -0.001 0.000 0.306 70 V C -1.897 174.187 176.094 -0.018 0.000 1.065 70 V CA -2.383 59.909 62.300 -0.013 0.000 0.894 70 V CB 1.920 33.733 31.823 -0.017 0.000 1.004 70 V HN -0.140 nan 8.190 nan 0.000 0.424 71 P HA -0.178 nan 4.420 nan 0.000 0.217 71 P C 1.757 179.036 177.300 -0.035 0.000 1.151 71 P CA 2.377 65.466 63.100 -0.018 0.000 0.849 71 P CB 0.060 31.755 31.700 -0.008 0.000 0.787 72 T N -1.911 112.620 114.554 -0.037 0.000 2.721 72 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 72 T C 1.088 175.754 174.700 -0.057 0.000 1.038 72 T CA 1.885 63.955 62.100 -0.050 0.000 1.145 72 T CB -1.312 67.529 68.868 -0.045 0.000 0.858 72 T HN 0.037 nan 8.240 nan 0.000 0.459 73 M N 2.010 121.579 119.600 -0.052 0.000 2.364 73 M HA 0.445 4.925 4.480 -0.001 0.000 0.342 73 M C 0.655 176.909 176.300 -0.076 0.000 1.601 73 M CA 0.061 55.324 55.300 -0.061 0.000 1.156 73 M CB -1.132 31.435 32.600 -0.054 0.000 1.912 73 M HN 0.421 nan 8.290 nan 0.000 0.460 74 R N 3.233 123.678 120.500 -0.092 0.000 4.306 74 R HA 0.386 4.725 4.340 -0.001 0.000 0.266 74 R C -0.673 175.534 176.300 -0.155 0.000 1.624 74 R CA -0.299 55.737 56.100 -0.107 0.000 1.487 74 R CB 0.097 30.337 30.300 -0.099 0.000 1.441 74 R HN 0.786 nan 8.270 nan 0.000 0.750 75 R N 0.220 120.615 120.500 -0.175 0.000 2.564 75 R HA 0.483 4.823 4.340 -0.001 0.000 0.284 75 R C 0.123 176.271 176.300 -0.253 0.000 1.031 75 R CA -0.377 55.570 56.100 -0.254 0.000 0.904 75 R CB 2.085 32.260 30.300 -0.208 0.000 1.199 75 R HN 0.510 nan 8.270 nan 0.000 0.443 76 G N 2.019 110.574 108.800 -0.409 0.000 2.545 76 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 76 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 76 G C -0.960 173.808 174.900 -0.220 0.000 1.314 76 G CA -0.734 44.230 45.100 -0.228 0.000 0.906 76 G HN 0.323 nan 8.290 nan 0.000 0.563 77 F N 1.385 121.401 119.950 0.109 0.000 2.399 77 F HA 0.699 5.226 4.527 -0.001 0.000 0.328 77 F C 1.144 176.994 175.800 0.083 0.000 1.084 77 F CA 0.392 58.492 58.000 0.166 0.000 1.053 77 F CB 2.411 41.543 39.000 0.220 0.000 1.209 77 F HN 0.752 nan 8.300 nan 0.000 0.502 78 T N -2.088 112.622 114.554 0.259 0.000 2.906 78 T HA 0.587 4.937 4.350 -0.001 0.000 0.295 78 T C 0.265 175.054 174.700 0.148 0.000 1.061 78 T CA -0.514 61.677 62.100 0.152 0.000 1.000 78 T CB 1.508 70.419 68.868 0.073 0.000 1.103 78 T HN 1.215 nan 8.240 nan 0.000 0.486 79 G N 0.723 109.569 108.800 0.077 0.000 2.147 79 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.244 79 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.244 79 G C 0.602 175.574 174.900 0.121 0.000 1.005 79 G CA 0.327 45.444 45.100 0.027 0.000 0.713 79 G HN 0.813 nan 8.290 nan 0.000 0.515 80 L N 0.473 121.776 121.223 0.134 0.000 2.156 80 L HA 0.158 4.497 4.340 -0.001 0.000 0.208 80 L C 1.961 178.800 176.870 -0.050 0.000 1.095 80 L CA 1.314 56.209 54.840 0.091 0.000 0.770 80 L CB -0.819 41.232 42.059 -0.013 0.000 0.914 80 L HN 1.010 nan 8.230 nan 0.000 0.439 98 S N 2.508 118.001 115.700 -0.344 0.000 2.546 98 S HA 0.723 5.193 4.470 -0.001 0.000 0.274 98 S C -0.796 173.561 174.600 -0.405 0.000 1.121 98 S CA -0.398 57.428 58.200 -0.622 0.000 0.887 98 S CB 2.005 64.574 63.200 -1.052 0.000 1.094 98 S HN 0.629 nan 8.310 nan 0.000 0.474 99 M N 2.378 121.772 119.600 -0.343 0.000 2.423 99 M HA 0.806 5.285 4.480 -0.001 0.000 0.335 99 M C -0.692 175.616 176.300 0.013 0.000 1.177 99 M CA -0.390 54.875 55.300 -0.058 0.000 1.038 99 M CB 1.390 34.059 32.600 0.116 0.000 1.641 99 M HN 0.633 nan 8.290 nan 0.000 0.455 100 C N 3.531 122.905 119.300 0.123 0.000 2.455 100 C HA 0.732 5.191 4.460 -0.001 0.000 0.320 100 C C -1.619 173.467 174.990 0.159 0.000 1.226 100 C CA -0.360 58.734 59.018 0.127 0.000 1.569 100 C CB 1.069 28.844 27.740 0.059 0.000 2.200 100 C HN 0.869 nan 8.230 nan 0.000 0.491 101 Y N 3.693 123.981 120.300 -0.019 0.000 2.350 101 Y HA 0.655 5.205 4.550 -0.001 0.000 0.338 101 Y C -0.170 175.634 175.900 -0.160 0.000 0.961 101 Y CA -0.132 57.744 58.100 -0.372 0.000 1.100 101 Y CB 1.682 39.740 38.460 -0.670 0.000 1.179 101 Y HN 0.722 nan 8.280 nan 0.000 0.454 102 S N 6.878 122.068 115.700 -0.850 0.000 2.513 102 S HA 0.748 5.217 4.470 -0.001 0.000 0.299 102 S C -0.879 173.310 174.600 -0.686 0.000 1.087 102 S CA -0.811 57.075 58.200 -0.523 0.000 1.012 102 S CB 1.364 64.403 63.200 -0.269 0.000 1.044 102 S HN 0.728 nan 8.310 nan 0.000 0.485 103 M N 1.655 121.080 119.600 -0.291 0.000 2.484 103 M HA 0.580 5.060 4.480 -0.001 0.000 0.289 103 M C 0.141 176.408 176.300 -0.056 0.000 1.206 103 M CA -0.515 54.664 55.300 -0.201 0.000 0.892 103 M CB 2.538 35.164 32.600 0.043 0.000 1.712 103 M HN 0.847 nan 8.290 nan 0.000 0.462 104 G N -0.341 108.337 108.800 -0.203 0.000 3.217 104 G HA2 0.341 4.301 3.960 -0.001 0.000 0.213 104 G HA3 0.341 4.301 3.960 -0.001 0.000 0.213 104 G C 0.116 174.756 174.900 -0.432 0.000 1.294 104 G CA -0.108 44.897 45.100 -0.158 0.000 0.987 104 G HN 0.572 nan 8.290 nan 0.000 0.584 105 T N -0.782 113.661 114.554 -0.184 0.000 3.067 105 T HA 0.490 4.839 4.350 -0.001 0.000 0.261 105 T C 0.631 175.271 174.700 -0.099 0.000 1.110 105 T CA 1.577 63.593 62.100 -0.139 0.000 1.113 105 T CB -0.466 68.435 68.868 0.054 0.000 0.917 105 T HN 1.047 nan 8.240 nan 0.000 0.499 106 A N -0.187 122.574 122.820 -0.097 0.000 2.581 106 A HA 0.569 4.888 4.320 -0.001 0.000 0.290 106 A C -0.893 176.644 177.584 -0.079 0.000 1.119 106 A CA -0.173 51.833 52.037 -0.052 0.000 0.670 106 A CB 0.525 19.519 19.000 -0.011 0.000 1.280 106 A HN 0.158 nan 8.150 nan 0.000 0.425 107 D N 0.166 120.532 120.400 -0.056 0.000 2.800 107 D HA -0.125 4.515 4.640 -0.001 0.000 0.232 107 D C -0.292 175.916 176.300 -0.153 0.000 1.137 107 D CA 1.072 55.025 54.000 -0.079 0.000 0.718 107 D CB -1.161 39.598 40.800 -0.069 0.000 1.084 107 D HN 0.538 nan 8.370 nan 0.000 0.432 108 N N 0.250 118.825 118.700 -0.207 0.000 2.493 108 N HA 0.463 5.202 4.740 -0.001 0.000 0.275 108 N C 0.483 175.654 175.510 -0.566 0.000 1.186 108 N CA -0.141 52.640 53.050 -0.448 0.000 0.978 108 N CB 1.075 39.209 38.487 -0.588 0.000 1.184 108 N HN 0.180 nan 8.380 nan 0.000 0.487 109 L N 1.901 122.731 121.223 -0.654 0.000 2.325 109 L HA 0.495 4.834 4.340 -0.001 0.000 0.281 109 L C -1.107 175.434 176.870 -0.547 0.000 1.004 109 L CA -0.569 54.012 54.840 -0.433 0.000 0.823 109 L CB 0.541 42.496 42.059 -0.173 0.000 1.236 109 L HN 0.310 nan 8.230 nan 0.000 0.415 110 F N 3.243 123.177 119.950 -0.027 0.000 2.529 110 F HA 0.450 4.976 4.527 -0.001 0.000 0.320 110 F C -1.539 174.051 175.800 -0.351 0.000 1.118 110 F CA -1.769 56.116 58.000 -0.191 0.000 0.915 110 F CB 1.211 40.233 39.000 0.037 0.000 1.161 110 F HN 0.300 nan 8.300 nan 0.000 0.445 111 P HA 0.053 nan 4.420 nan 0.000 0.231 111 P C -0.182 176.970 177.300 -0.247 0.000 1.168 111 P CA 0.652 63.420 63.100 -0.553 0.000 0.779 111 P CB 0.576 31.453 31.700 -1.372 0.000 0.844 112 S N -3.124 112.510 115.700 -0.110 0.000 2.615 112 S HA 0.544 5.013 4.470 -0.001 0.000 0.269 112 S C 1.153 175.794 174.600 0.067 0.000 1.161 112 S CA -0.157 58.051 58.200 0.015 0.000 0.817 112 S CB 0.837 64.059 63.200 0.037 0.000 1.131 112 S HN -0.030 nan 8.310 nan 0.000 0.467 113 G N 0.516 109.340 108.800 0.041 0.000 2.408 113 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.217 113 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.217 113 G C 0.652 175.558 174.900 0.011 0.000 1.150 113 G CA 1.145 46.252 45.100 0.012 0.000 0.776 113 G HN 0.727 nan 8.290 nan 0.000 0.542 114 D N -0.167 120.262 120.400 0.047 0.000 2.117 114 D HA -0.064 4.576 4.640 -0.001 0.000 0.198 114 D C 1.920 178.272 176.300 0.086 0.000 0.982 114 D CA 0.261 54.289 54.000 0.047 0.000 0.828 114 D CB -0.393 40.437 40.800 0.050 0.000 0.967 114 D HN 0.241 nan 8.370 nan 0.000 0.464 115 F N 1.853 121.798 119.950 -0.009 0.000 2.091 115 F HA -0.209 4.317 4.527 -0.001 0.000 0.299 115 F C 2.294 178.098 175.800 0.006 0.000 1.103 115 F CA 1.869 59.899 58.000 0.051 0.000 1.228 115 F CB -0.171 38.824 39.000 -0.009 0.000 0.984 115 F HN -0.063 nan 8.300 nan 0.000 0.477 116 E N -0.091 120.154 120.200 0.076 0.000 2.058 116 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 116 E C 2.479 178.884 176.600 -0.326 0.000 0.997 116 E CA 1.433 57.472 56.400 -0.602 0.000 0.801 116 E CB -0.215 29.005 29.700 -0.800 0.000 0.746 116 E HN 0.399 nan 8.360 nan 0.000 0.450 117 R N -0.048 120.362 120.500 -0.149 0.000 2.081 117 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 117 R C 2.502 178.764 176.300 -0.063 0.000 1.131 117 R CA 1.593 57.641 56.100 -0.087 0.000 0.960 117 R CB -0.232 30.035 30.300 -0.054 0.000 0.856 117 R HN 0.296 nan 8.270 nan 0.000 0.436 118 I N -1.297 119.227 120.570 -0.076 0.000 2.202 118 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 118 I C 1.743 177.751 176.117 -0.181 0.000 1.091 118 I CA 1.331 62.541 61.300 -0.150 0.000 1.368 118 I CB -0.192 37.683 38.000 -0.209 0.000 1.058 118 I HN 0.267 nan 8.210 nan 0.000 0.410 119 W N 0.571 121.765 121.300 -0.177 0.000 2.476 119 W HA -0.086 4.574 4.660 -0.001 0.000 0.281 119 W C 2.725 179.368 176.519 0.207 0.000 1.230 119 W CA 1.054 58.411 57.345 0.020 0.000 1.287 119 W CB -0.645 28.803 29.460 -0.020 0.000 1.108 119 W HN -0.040 nan 8.180 nan 0.000 0.567 120 T N -0.144 114.559 114.554 0.248 0.000 2.708 120 T HA -0.300 4.050 4.350 -0.001 0.000 0.266 120 T C 1.648 176.479 174.700 0.218 0.000 1.037 120 T CA 1.866 64.094 62.100 0.214 0.000 1.146 120 T CB -0.391 68.506 68.868 0.047 0.000 0.865 120 T HN 0.043 nan 8.240 nan 0.000 0.435 121 Q N -0.056 119.813 119.800 0.114 0.000 2.084 121 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 121 Q C 1.967 178.027 176.000 0.100 0.000 0.978 121 Q CA 1.552 57.404 55.803 0.083 0.000 0.844 121 Q CB -0.574 28.175 28.738 0.018 0.000 0.898 121 Q HN 0.652 nan 8.270 nan 0.000 0.426 122 Y N -0.179 120.075 120.300 -0.078 0.000 2.145 122 Y HA -0.211 4.339 4.550 -0.001 0.000 0.286 122 Y C 1.822 177.727 175.900 0.009 0.000 1.145 122 Y CA 1.698 59.704 58.100 -0.157 0.000 1.148 122 Y CB -0.745 37.433 38.460 -0.471 0.000 0.981 122 Y HN 0.289 nan 8.280 nan 0.000 0.507 123 F N 1.093 121.030 119.950 -0.022 0.000 2.069 123 F HA -0.264 4.262 4.527 -0.001 0.000 0.298 123 F C 2.118 177.933 175.800 0.025 0.000 1.113 123 F CA 2.284 60.323 58.000 0.065 0.000 1.214 123 F CB -0.433 38.739 39.000 0.286 0.000 0.978 123 F HN 0.042 nan 8.300 nan 0.000 0.474 124 D N 0.091 120.693 120.400 0.338 0.000 2.123 124 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 124 D C 2.353 178.632 176.300 -0.034 0.000 0.992 124 D CA 1.156 55.285 54.000 0.215 0.000 0.833 124 D CB -0.381 40.528 40.800 0.182 0.000 0.954 124 D HN 0.348 nan 8.370 nan 0.000 0.455 125 R N 0.303 120.736 120.500 -0.112 0.000 2.090 125 R HA -0.051 4.288 4.340 -0.001 0.000 0.228 125 R C 2.301 178.399 176.300 -0.336 0.000 1.110 125 R CA 0.660 56.652 56.100 -0.180 0.000 0.973 125 R CB -0.414 29.809 30.300 -0.128 0.000 0.869 125 R HN 0.267 nan 8.270 nan 0.000 0.440 126 Q N -0.372 119.096 119.800 -0.553 0.000 2.119 126 Q HA -0.160 4.180 4.340 -0.001 0.000 0.201 126 Q C 1.760 177.074 176.000 -1.143 0.000 0.972 126 Q CA 1.303 56.585 55.803 -0.867 0.000 0.847 126 Q CB -0.157 27.905 28.738 -1.127 0.000 0.903 126 Q HN 0.257 nan 8.270 nan 0.000 0.433 127 Y N 0.418 119.983 120.300 -1.225 0.000 2.184 127 Y HA -0.149 4.400 4.550 -0.001 0.000 0.290 127 Y C 2.146 177.811 175.900 -0.391 0.000 1.129 127 Y CA 1.713 59.307 58.100 -0.844 0.000 1.144 127 Y CB -0.659 37.608 38.460 -0.322 0.000 0.995 127 Y HN 0.054 nan 8.280 nan 0.000 0.513 128 T N 1.006 115.402 114.554 -0.263 0.000 2.684 128 T HA -0.201 4.148 4.350 -0.001 0.000 0.267 128 T C 2.147 176.736 174.700 -0.186 0.000 1.036 128 T CA 1.877 63.836 62.100 -0.235 0.000 1.148 128 T CB -0.762 68.001 68.868 -0.176 0.000 0.863 128 T HN 0.423 nan 8.240 nan 0.000 0.436 129 A N 1.107 123.800 122.820 -0.212 0.000 1.933 129 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 129 A C 2.609 180.118 177.584 -0.125 0.000 1.175 129 A CA 1.921 53.862 52.037 -0.161 0.000 0.628 129 A CB -0.765 18.128 19.000 -0.179 0.000 0.814 129 A HN 0.447 nan 8.150 nan 0.000 0.444 130 S N -0.429 115.168 115.700 -0.172 0.000 2.355 130 S HA -0.137 4.333 4.470 -0.001 0.000 0.222 130 S C 2.069 176.685 174.600 0.026 0.000 1.031 130 S CA 1.224 59.395 58.200 -0.049 0.000 0.993 130 S CB -0.319 62.890 63.200 0.015 0.000 0.859 130 S HN 0.599 nan 8.310 nan 0.000 0.453 131 R N 1.251 121.754 120.500 0.006 0.000 2.091 131 R HA -0.080 4.260 4.340 -0.001 0.000 0.238 131 R C 2.555 178.859 176.300 0.006 0.000 1.136 131 R CA 1.402 57.503 56.100 0.001 0.000 0.959 131 R CB -0.551 29.693 30.300 -0.094 0.000 0.856 131 R HN 0.422 nan 8.270 nan 0.000 0.437 132 A N 0.494 123.301 122.820 -0.022 0.000 1.898 132 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 132 A C 2.288 179.888 177.584 0.027 0.000 1.181 132 A CA 1.262 53.293 52.037 -0.011 0.000 0.620 132 A CB -0.577 18.402 19.000 -0.036 0.000 0.819 132 A HN 0.204 nan 8.150 nan 0.000 0.442 133 V N -0.231 119.715 119.914 0.054 0.000 2.358 133 V HA -0.118 4.002 4.120 -0.001 0.000 0.246 133 V C 2.810 179.012 176.094 0.179 0.000 1.047 133 V CA 2.132 64.512 62.300 0.133 0.000 1.035 133 V CB -0.662 31.277 31.823 0.192 0.000 0.658 133 V HN 0.583 nan 8.190 nan 0.000 0.452 134 A N -0.025 122.885 122.820 0.150 0.000 1.933 134 A HA -0.270 4.049 4.320 -0.001 0.000 0.218 134 A C 2.366 180.045 177.584 0.159 0.000 1.175 134 A CA 2.094 54.234 52.037 0.172 0.000 0.628 134 A CB -0.695 18.402 19.000 0.162 0.000 0.814 134 A HN 0.587 nan 8.150 nan 0.000 0.444 135 R N -0.519 120.050 120.500 0.115 0.000 2.081 135 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 135 R C 1.836 178.185 176.300 0.081 0.000 1.131 135 R CA 1.615 57.768 56.100 0.088 0.000 0.960 135 R CB -0.148 30.182 30.300 0.049 0.000 0.856 135 R HN 0.448 nan 8.270 nan 0.000 0.436 136 E N 0.013 120.262 120.200 0.081 0.000 2.106 136 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 136 E C 2.065 178.795 176.600 0.217 0.000 0.984 136 E CA 1.005 57.454 56.400 0.082 0.000 0.806 136 E CB -0.191 29.483 29.700 -0.043 0.000 0.750 136 E HN 0.201 nan 8.360 nan 0.000 0.458 137 V N 1.564 121.628 119.914 0.249 0.000 2.343 137 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 137 V C 2.520 178.678 176.094 0.106 0.000 1.051 137 V CA 1.372 63.791 62.300 0.199 0.000 1.036 137 V CB -0.552 31.381 31.823 0.184 0.000 0.654 137 V HN 0.186 nan 8.190 nan 0.000 0.451 138 L N -0.501 120.779 121.223 0.096 0.000 2.017 138 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 138 L C 2.749 179.642 176.870 0.038 0.000 1.073 138 L CA 1.830 56.697 54.840 0.046 0.000 0.745 138 L CB -0.651 41.430 42.059 0.037 0.000 0.894 138 L HN 0.232 nan 8.230 nan 0.000 0.432 139 R N 0.371 120.903 120.500 0.053 0.000 2.081 139 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 139 R C 2.263 178.586 176.300 0.038 0.000 1.131 139 R CA 1.430 57.551 56.100 0.036 0.000 0.960 139 R CB -0.214 30.102 30.300 0.028 0.000 0.856 139 R HN 0.352 nan 8.270 nan 0.000 0.436 140 A N -0.030 122.832 122.820 0.071 0.000 2.067 140 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 140 A C 1.715 179.310 177.584 0.017 0.000 1.158 140 A CA 1.718 53.797 52.037 0.070 0.000 0.661 140 A CB -0.310 18.786 19.000 0.161 0.000 0.801 140 A HN 0.568 nan 8.150 nan 0.000 0.452 141 T N -4.706 109.852 114.554 0.007 0.000 3.134 141 T HA 0.435 4.784 4.350 -0.001 0.000 0.260 141 T C 1.084 175.781 174.700 -0.004 0.000 1.027 141 T CA 0.774 62.869 62.100 -0.008 0.000 0.913 141 T CB -0.081 68.778 68.868 -0.016 0.000 1.046 141 T HN 1.570 nan 8.240 nan 0.000 0.553 142 G N 1.629 110.430 108.800 0.002 0.000 2.305 142 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.287 142 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.287 142 G C -0.017 174.880 174.900 -0.005 0.000 1.036 142 G CA 0.309 45.409 45.100 -0.000 0.000 0.887 142 G HN 0.671 nan 8.290 nan 0.000 0.505 143 T N 0.195 114.743 114.554 -0.009 0.000 2.749 143 T HA 0.511 4.861 4.350 -0.001 0.000 0.287 143 T C -0.093 174.587 174.700 -0.033 0.000 0.970 143 T CA -0.330 61.755 62.100 -0.026 0.000 0.980 143 T CB 1.953 70.796 68.868 -0.042 0.000 0.924 143 T HN 0.351 nan 8.240 nan 0.000 0.456 144 E N 4.168 124.349 120.200 -0.032 0.000 2.141 144 E HA 0.339 4.688 4.350 -0.001 0.000 0.259 144 E C -2.406 174.164 176.600 -0.051 0.000 0.883 144 E CA -2.280 54.101 56.400 -0.032 0.000 0.744 144 E CB 0.936 30.632 29.700 -0.006 0.000 1.150 144 E HN 0.314 nan 8.360 nan 0.000 0.420 145 P HA 0.021 nan 4.420 nan 0.000 0.267 145 P C -0.929 176.377 177.300 0.009 0.000 1.200 145 P CA -0.191 62.843 63.100 -0.110 0.000 0.772 145 P CB 0.467 31.981 31.700 -0.311 0.000 0.855 146 D N 1.375 121.802 120.400 0.045 0.000 2.531 146 D HA 0.221 4.861 4.640 -0.001 0.000 0.239 146 D C 1.615 177.975 176.300 0.101 0.000 1.144 146 D CA 1.982 56.019 54.000 0.061 0.000 0.869 146 D CB -0.147 40.683 40.800 0.049 0.000 1.160 146 D HN 0.680 nan 8.370 nan 0.000 0.484 147 G N 1.321 110.170 108.800 0.082 0.000 2.176 147 G HA2 0.043 4.002 3.960 -0.001 0.000 0.253 147 G HA3 0.043 4.002 3.960 -0.001 0.000 0.253 147 G C 0.666 175.626 174.900 0.100 0.000 0.979 147 G CA 0.199 45.356 45.100 0.096 0.000 0.641 147 G HN 1.395 nan 8.290 nan 0.000 0.530 148 G N -2.577 106.276 108.800 0.089 0.000 2.690 148 G HA2 0.154 4.114 3.960 -0.001 0.000 0.686 148 G HA3 0.154 4.114 3.960 -0.001 0.000 0.686 148 G C 0.728 175.700 174.900 0.120 0.000 1.277 148 G CA 0.044 45.193 45.100 0.083 0.000 0.799 148 G HN 1.264 nan 8.290 nan 0.000 0.613 149 V N 0.962 120.934 119.914 0.097 0.000 2.287 149 V HA -0.170 3.950 4.120 -0.001 0.000 0.248 149 V C 2.774 178.978 176.094 0.183 0.000 1.053 149 V CA 2.861 65.241 62.300 0.134 0.000 1.027 149 V CB -0.481 31.393 31.823 0.085 0.000 0.646 149 V HN 0.772 nan 8.190 nan 0.000 0.447 150 E N 0.248 120.520 120.200 0.120 0.000 2.077 150 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 150 E C 2.302 178.970 176.600 0.112 0.000 0.989 150 E CA 1.549 58.006 56.400 0.095 0.000 0.800 150 E CB -0.634 29.101 29.700 0.058 0.000 0.746 150 E HN 0.579 nan 8.360 nan 0.000 0.452 151 A N 0.346 123.247 122.820 0.134 0.000 2.014 151 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 151 A C 2.000 179.693 177.584 0.180 0.000 1.163 151 A CA 0.787 52.906 52.037 0.137 0.000 0.652 151 A CB -0.633 18.446 19.000 0.133 0.000 0.808 151 A HN 0.266 nan 8.150 nan 0.000 0.449 152 F N 0.294 120.287 119.950 0.073 0.000 2.206 152 F HA 0.014 4.540 4.527 -0.000 0.000 0.298 152 F C 1.615 177.438 175.800 0.038 0.000 1.090 152 F CA 1.371 59.408 58.000 0.063 0.000 1.323 152 F CB -0.056 38.980 39.000 0.059 0.000 1.028 152 F HN 0.115 nan 8.300 nan 0.000 0.492 153 L N -0.420 120.816 121.223 0.022 0.000 2.446 153 L HA 0.021 4.361 4.340 -0.001 0.000 0.219 153 L C 0.089 176.959 176.870 0.000 0.000 1.116 153 L CA 0.286 55.090 54.840 -0.059 0.000 0.844 153 L CB -0.459 41.633 42.059 0.055 0.000 0.970 153 L HN -0.019 nan 8.230 nan 0.000 0.457 154 D N 0.556 120.975 120.400 0.031 0.000 2.422 154 D HA 0.219 4.858 4.640 -0.001 0.000 0.227 154 D C 0.070 176.436 176.300 0.110 0.000 1.190 154 D CA -0.346 53.710 54.000 0.094 0.000 0.905 154 D CB 0.365 41.205 40.800 0.067 0.000 1.034 154 D HN 0.255 nan 8.370 nan 0.000 0.507 155 C N 1.724 121.130 119.300 0.176 0.000 4.197 155 C HA 0.639 5.099 4.460 -0.001 0.000 0.295 155 C C -0.202 174.815 174.990 0.045 0.000 4.338 155 C CA -0.702 58.336 59.018 0.034 0.000 1.690 155 C CB 0.783 28.431 27.740 -0.152 0.000 5.072 155 C HN 0.459 nan 8.230 nan 0.000 0.532 156 E N 1.879 122.047 120.200 -0.053 0.000 3.651 156 E HA 0.325 4.674 4.350 -0.001 0.000 0.220 156 E C -2.662 173.854 176.600 -0.140 0.000 1.222 156 E CA -1.154 55.212 56.400 -0.057 0.000 1.114 156 E CB 0.993 30.693 29.700 -0.000 0.000 1.278 156 E HN 0.537 nan 8.360 nan 0.000 0.412 157 P HA 0.203 nan 4.420 nan 0.000 0.274 157 P C -0.588 176.521 177.300 -0.319 0.000 1.246 157 P CA -0.620 62.216 63.100 -0.441 0.000 0.795 157 P CB 1.323 32.522 31.700 -0.836 0.000 1.006 158 L N 1.653 122.629 121.223 -0.412 0.000 2.410 158 L HA 0.554 4.894 4.340 -0.001 0.000 0.270 158 L C -1.480 175.250 176.870 -0.234 0.000 0.983 158 L CA -0.944 53.798 54.840 -0.163 0.000 0.822 158 L CB 1.763 43.794 42.059 -0.046 0.000 1.285 158 L HN 0.167 nan 8.230 nan 0.000 0.409 159 L N 4.981 126.206 121.223 0.003 0.000 2.307 159 L HA 0.681 5.021 4.340 -0.001 0.000 0.284 159 L C -0.850 176.144 176.870 0.207 0.000 1.023 159 L CA -0.117 54.799 54.840 0.128 0.000 0.810 159 L CB 1.338 43.653 42.059 0.428 0.000 1.231 159 L HN 0.798 nan 8.230 nan 0.000 0.423 160 R N 4.663 125.306 120.500 0.239 0.000 2.483 160 R HA 0.405 4.744 4.340 -0.001 0.000 0.303 160 R C -1.987 174.513 176.300 0.332 0.000 0.987 160 R CA -0.552 55.693 56.100 0.242 0.000 0.881 160 R CB 1.012 31.462 30.300 0.250 0.000 1.177 160 R HN 0.658 nan 8.270 nan 0.000 0.451 161 F N 4.038 124.137 119.950 0.248 0.000 2.427 161 F HA 0.533 5.060 4.527 -0.001 0.000 0.346 161 F C -0.625 175.310 175.800 0.226 0.000 1.120 161 F CA -0.532 57.663 58.000 0.326 0.000 1.033 161 F CB 1.038 40.359 39.000 0.535 0.000 1.126 161 F HN 0.359 nan 8.300 nan 0.000 0.462 162 R N 4.959 125.182 120.500 -0.463 0.000 2.599 162 R HA 0.315 4.655 4.340 -0.001 0.000 0.295 162 R C -1.992 174.011 176.300 -0.496 0.000 0.963 162 R CA -1.042 54.854 56.100 -0.340 0.000 0.883 162 R CB 2.034 32.233 30.300 -0.167 0.000 1.171 162 R HN 0.653 nan 8.270 nan 0.000 0.450 163 Y N 3.313 123.354 120.300 -0.433 0.000 2.350 163 Y HA 0.415 4.964 4.550 -0.001 0.000 0.338 163 Y C -1.608 174.059 175.900 -0.388 0.000 0.961 163 Y CA -1.716 56.220 58.100 -0.272 0.000 1.100 163 Y CB 0.825 39.233 38.460 -0.087 0.000 1.179 163 Y HN 0.458 nan 8.280 nan 0.000 0.454 164 F N 8.692 128.404 119.950 -0.397 0.000 2.293 164 F HA 0.447 4.974 4.527 -0.001 0.000 0.370 164 F C -2.141 173.255 175.800 -0.674 0.000 1.090 164 F CA -2.320 55.414 58.000 -0.443 0.000 1.133 164 F CB 0.822 39.738 39.000 -0.141 0.000 1.360 164 F HN 0.369 nan 8.300 nan 0.000 0.489 165 P HA 0.063 nan 4.420 nan 0.000 0.276 165 P C -0.276 176.956 177.300 -0.113 0.000 1.244 165 P CA -0.053 62.734 63.100 -0.520 0.000 0.801 165 P CB 1.207 32.629 31.700 -0.463 0.000 1.006 179 R N 4.468 124.953 120.500 -0.024 0.000 2.347 179 R HA 0.601 4.941 4.340 -0.001 0.000 0.304 179 R C -0.226 176.056 176.300 -0.030 0.000 1.072 179 R CA -0.426 55.664 56.100 -0.016 0.000 0.980 179 R CB 0.853 31.145 30.300 -0.013 0.000 0.986 179 R HN 0.513 nan 8.270 nan 0.000 0.448 180 M N 2.201 121.790 119.600 -0.018 0.000 2.249 180 M HA 0.266 4.745 4.480 -0.001 0.000 0.351 180 M C 0.416 176.682 176.300 -0.056 0.000 1.180 180 M CA -0.758 54.525 55.300 -0.029 0.000 1.127 180 M CB 1.336 33.927 32.600 -0.014 0.000 1.546 180 M HN 0.699 nan 8.290 nan 0.000 0.461 181 A N 5.010 127.797 122.820 -0.056 0.000 2.483 181 A HA 0.462 4.781 4.320 -0.001 0.000 0.238 181 A C -2.118 175.454 177.584 -0.021 0.000 1.070 181 A CA -0.888 51.111 52.037 -0.064 0.000 0.770 181 A CB -0.971 18.010 19.000 -0.031 0.000 1.008 181 A HN 0.523 nan 8.150 nan 0.000 0.497 182 P HA 0.192 nan 4.420 nan 0.000 0.266 182 P C -0.565 176.720 177.300 -0.026 0.000 1.195 182 P CA 0.610 63.713 63.100 0.005 0.000 0.768 182 P CB 0.356 32.099 31.700 0.073 0.000 0.838 183 H N 0.989 119.895 119.070 -0.274 0.000 2.821 183 H HA 0.415 4.970 4.556 -0.001 0.000 0.373 183 H C -0.836 174.183 175.328 -0.516 0.000 1.165 183 H CA -0.968 54.844 56.048 -0.393 0.000 1.154 183 H CB 0.638 30.166 29.762 -0.390 0.000 1.765 183 H HN 0.413 nan 8.280 nan 0.000 0.549 184 Y N -0.264 119.899 120.300 -0.228 0.000 2.432 184 Y HA 0.504 5.053 4.550 -0.001 0.000 0.322 184 Y C -0.581 175.296 175.900 -0.039 0.000 1.246 184 Y CA -1.187 56.803 58.100 -0.184 0.000 1.268 184 Y CB 0.495 38.968 38.460 0.021 0.000 1.276 184 Y HN 0.386 nan 8.280 nan 0.000 0.499 185 D N 1.353 121.926 120.400 0.288 0.000 2.175 185 D HA 0.304 4.943 4.640 -0.001 0.000 0.248 185 D C -0.493 175.919 176.300 0.187 0.000 1.047 185 D CA -0.313 53.853 54.000 0.278 0.000 0.883 185 D CB 1.656 42.708 40.800 0.420 0.000 1.180 185 D HN 0.636 nan 8.370 nan 0.000 0.438 186 L N 2.108 123.348 121.223 0.027 0.000 2.536 186 L HA 0.198 4.537 4.340 -0.001 0.000 0.242 186 L C 0.313 177.194 176.870 0.018 0.000 1.280 186 L CA -0.187 54.609 54.840 -0.074 0.000 1.221 186 L CB -0.795 41.106 42.059 -0.263 0.000 1.449 186 L HN 0.281 nan 8.230 nan 0.000 0.405 187 S N -0.438 115.283 115.700 0.034 0.000 2.685 187 S HA 0.501 4.971 4.470 -0.001 0.000 0.282 187 S C 0.253 174.839 174.600 -0.023 0.000 1.159 187 S CA -0.867 57.338 58.200 0.009 0.000 0.833 187 S CB 2.112 65.419 63.200 0.178 0.000 1.151 187 S HN 0.220 nan 8.310 nan 0.000 0.485 188 M N 1.661 121.226 119.600 -0.059 0.000 2.102 188 M HA 0.285 4.765 4.480 -0.001 0.000 0.259 188 M C 0.344 176.692 176.300 0.080 0.000 1.083 188 M CA 2.029 57.335 55.300 0.011 0.000 1.141 188 M CB -0.461 32.123 32.600 -0.026 0.000 1.318 188 M HN 0.989 nan 8.290 nan 0.000 0.421 189 V N -3.061 116.902 119.914 0.082 0.000 3.040 189 V HA 0.777 4.896 4.120 -0.001 0.000 0.312 189 V C -0.828 175.322 176.094 0.093 0.000 1.115 189 V CA -0.658 61.699 62.300 0.095 0.000 0.998 189 V CB 1.536 33.411 31.823 0.086 0.000 1.042 189 V HN 0.245 nan 8.190 nan 0.000 0.433 190 T N 3.563 118.150 114.554 0.054 0.000 2.848 190 T HA 0.744 5.094 4.350 -0.001 0.000 0.285 190 T C -0.997 173.598 174.700 -0.175 0.000 0.995 190 T CA -0.213 61.863 62.100 -0.040 0.000 0.970 190 T CB 1.334 70.208 68.868 0.010 0.000 0.976 190 T HN 0.607 nan 8.240 nan 0.000 0.441 191 L N 3.698 124.821 121.223 -0.166 0.000 2.322 191 L HA 0.627 4.967 4.340 -0.001 0.000 0.281 191 L C -0.604 176.125 176.870 -0.235 0.000 1.014 191 L CA -0.349 54.361 54.840 -0.215 0.000 0.815 191 L CB 1.272 43.240 42.059 -0.151 0.000 1.247 191 L HN 0.614 nan 8.230 nan 0.000 0.421 192 I N 3.233 123.623 120.570 -0.299 0.000 2.447 192 I HA 0.394 4.563 4.170 -0.001 0.000 0.287 192 I C -0.529 175.507 176.117 -0.135 0.000 1.023 192 I CA -0.573 60.584 61.300 -0.240 0.000 1.083 192 I CB 1.742 39.513 38.000 -0.382 0.000 1.245 192 I HN 0.538 nan 8.210 nan 0.000 0.434 193 Q N 6.217 126.011 119.800 -0.009 0.000 2.309 193 Q HA 0.528 4.867 4.340 -0.001 0.000 0.264 193 Q C -1.025 175.049 176.000 0.124 0.000 1.008 193 Q CA -0.762 55.091 55.803 0.082 0.000 0.853 193 Q CB 2.791 31.619 28.738 0.151 0.000 1.314 193 Q HN 0.589 nan 8.270 nan 0.000 0.448 194 Q N -0.345 119.555 119.800 0.167 0.000 2.544 194 Q HA 0.673 5.012 4.340 -0.001 0.000 0.291 194 Q C -1.151 174.938 176.000 0.148 0.000 1.068 194 Q CA -1.011 54.881 55.803 0.149 0.000 0.785 194 Q CB 1.806 30.607 28.738 0.105 0.000 1.481 194 Q HN 0.588 nan 8.270 nan 0.000 0.430 195 T N -1.133 113.440 114.554 0.032 0.000 2.855 195 T HA 0.644 4.993 4.350 -0.001 0.000 0.281 195 T C -2.401 172.209 174.700 -0.150 0.000 1.007 195 T CA -1.806 60.192 62.100 -0.169 0.000 1.009 195 T CB 1.405 70.223 68.868 -0.083 0.000 0.983 195 T HN 0.479 nan 8.240 nan 0.000 0.455 196 P HA 0.322 nan 4.420 nan 0.000 0.276 196 P C -0.406 176.873 177.300 -0.036 0.000 1.261 196 P CA -0.595 62.441 63.100 -0.106 0.000 0.800 196 P CB 0.494 32.123 31.700 -0.119 0.000 1.066 197 C N 0.513 119.827 119.300 0.022 0.000 2.536 197 C HA 0.379 4.839 4.460 -0.001 0.000 0.396 197 C C 2.316 177.331 174.990 0.042 0.000 1.279 197 C CA 0.286 59.338 59.018 0.056 0.000 2.148 197 C CB -0.033 27.779 27.740 0.120 0.000 2.584 197 C HN 0.708 nan 8.230 nan 0.000 0.579 198 A N 2.777 125.621 122.820 0.039 0.000 1.978 198 A HA -0.202 4.118 4.320 -0.001 0.000 0.220 198 A C 1.873 179.482 177.584 0.041 0.000 1.170 198 A CA 2.090 54.147 52.037 0.033 0.000 0.636 198 A CB -0.773 18.246 19.000 0.032 0.000 0.810 198 A HN 1.007 nan 8.150 nan 0.000 0.448 199 N N -2.234 116.498 118.700 0.054 0.000 2.461 199 N HA 0.286 5.025 4.740 -0.001 0.000 0.188 199 N C 1.042 176.600 175.510 0.081 0.000 1.134 199 N CA 0.832 53.917 53.050 0.058 0.000 0.878 199 N CB 0.084 38.599 38.487 0.048 0.000 0.972 199 N HN 0.555 nan 8.380 nan 0.000 0.456 200 G N 0.412 109.265 108.800 0.088 0.000 2.195 200 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.246 200 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.246 200 G C -0.099 174.865 174.900 0.107 0.000 0.984 200 G CA -0.007 45.142 45.100 0.082 0.000 0.633 200 G HN 0.431 nan 8.290 nan 0.000 0.525 201 F N 1.852 121.795 119.950 -0.011 0.000 2.607 201 F HA 0.457 4.984 4.527 -0.001 0.000 0.374 201 F C 0.474 176.258 175.800 -0.028 0.000 1.104 201 F CA -0.003 57.982 58.000 -0.025 0.000 1.296 201 F CB 0.954 39.928 39.000 -0.043 0.000 1.085 201 F HN 0.085 nan 8.300 nan 0.000 0.584 202 V N 7.133 126.520 119.914 -0.878 0.000 2.326 202 V HA 0.149 4.268 4.120 -0.001 0.000 0.281 202 V C 0.494 175.945 176.094 -1.072 0.000 1.015 202 V CA 0.212 62.105 62.300 -0.677 0.000 0.823 202 V CB 0.869 32.483 31.823 -0.348 0.000 1.009 202 V HN 0.950 nan 8.190 nan 0.000 0.436 203 S N 4.500 119.739 115.700 -0.768 0.000 2.458 203 S HA 0.153 4.622 4.470 -0.001 0.000 0.223 203 S C 0.551 174.944 174.600 -0.346 0.000 1.019 203 S CA 0.233 58.103 58.200 -0.550 0.000 0.937 203 S CB 0.034 63.109 63.200 -0.208 0.000 0.788 203 S HN 0.461 nan 8.310 nan 0.000 0.511 204 L N 2.536 123.604 121.223 -0.259 0.000 2.290 204 L HA 0.483 4.823 4.340 -0.001 0.000 0.284 204 L C -0.577 176.185 176.870 -0.179 0.000 1.078 204 L CA 0.117 54.857 54.840 -0.167 0.000 0.815 204 L CB 1.010 43.025 42.059 -0.073 0.000 1.162 204 L HN 0.294 nan 8.230 nan 0.000 0.435 205 Q N 3.640 123.302 119.800 -0.230 0.000 2.397 205 Q HA 0.856 5.196 4.340 -0.001 0.000 0.275 205 Q C -1.292 174.724 176.000 0.026 0.000 1.090 205 Q CA -0.976 54.737 55.803 -0.150 0.000 0.809 205 Q CB 2.273 30.811 28.738 -0.334 0.000 1.362 205 Q HN 0.793 nan 8.270 nan 0.000 0.431 206 A N 1.317 124.228 122.820 0.153 0.000 2.430 206 A HA 0.535 4.854 4.320 -0.001 0.000 0.300 206 A C -1.060 176.702 177.584 0.296 0.000 1.124 206 A CA -0.727 51.436 52.037 0.211 0.000 0.766 206 A CB 1.190 20.297 19.000 0.178 0.000 1.328 206 A HN 0.716 nan 8.150 nan 0.000 0.424 207 E N 0.449 120.804 120.200 0.259 0.000 2.180 207 E HA 0.446 4.795 4.350 -0.001 0.000 0.283 207 E C -1.220 175.444 176.600 0.107 0.000 1.061 207 E CA -0.144 56.360 56.400 0.173 0.000 0.861 207 E CB 1.144 30.908 29.700 0.106 0.000 1.056 207 E HN 0.309 nan 8.360 nan 0.000 0.407 208 V N 2.016 121.983 119.914 0.088 0.000 2.569 208 V HA 0.413 4.533 4.120 -0.001 0.000 0.301 208 V C 0.850 176.970 176.094 0.043 0.000 1.044 208 V CA -0.432 61.913 62.300 0.075 0.000 0.874 208 V CB 1.510 33.391 31.823 0.097 0.000 1.002 208 V HN 0.954 nan 8.190 nan 0.000 0.424 209 G N 3.071 111.889 108.800 0.031 0.000 2.258 209 G HA2 0.062 4.022 3.960 -0.001 0.000 0.274 209 G HA3 0.062 4.022 3.960 -0.001 0.000 0.274 209 G C 1.192 176.087 174.900 -0.008 0.000 1.021 209 G CA 0.981 46.090 45.100 0.015 0.000 0.798 209 G HN 2.460 nan 8.290 nan 0.000 0.507 210 G N -2.708 106.076 108.800 -0.027 0.000 2.176 210 G HA2 0.291 4.250 3.960 -0.001 0.000 0.232 210 G HA3 0.291 4.250 3.960 -0.001 0.000 0.232 210 G C 0.532 175.364 174.900 -0.114 0.000 0.986 210 G CA 1.102 46.163 45.100 -0.066 0.000 0.643 210 G HN 2.325 nan 8.290 nan 0.000 0.522 211 A N -0.501 122.266 122.820 -0.087 0.000 2.386 211 A HA 0.865 5.184 4.320 -0.001 0.000 0.308 211 A C -0.468 177.080 177.584 -0.059 0.000 1.128 211 A CA -0.812 51.160 52.037 -0.108 0.000 0.789 211 A CB 0.973 19.966 19.000 -0.013 0.000 1.325 211 A HN 0.610 nan 8.150 nan 0.000 0.437 212 F N 0.844 120.831 119.950 0.062 0.000 2.443 212 F HA 0.482 5.009 4.527 -0.001 0.000 0.353 212 F C 0.925 176.760 175.800 0.059 0.000 1.101 212 F CA 0.378 58.426 58.000 0.080 0.000 1.226 212 F CB 1.294 40.361 39.000 0.112 0.000 1.140 212 F HN 0.373 nan 8.300 nan 0.000 0.557 213 T N 3.151 117.863 114.554 0.264 0.000 2.841 213 T HA 0.215 4.565 4.350 -0.001 0.000 0.285 213 T C -0.827 173.933 174.700 0.101 0.000 0.991 213 T CA -0.846 61.345 62.100 0.152 0.000 0.966 213 T CB 1.111 70.058 68.868 0.131 0.000 0.962 213 T HN 0.270 nan 8.240 nan 0.000 0.438 214 D N 2.083 122.515 120.400 0.054 0.000 2.449 214 D HA 0.172 4.811 4.640 -0.001 0.000 0.236 214 D C -0.131 176.192 176.300 0.038 0.000 1.149 214 D CA 0.318 54.316 54.000 -0.003 0.000 0.878 214 D CB 0.596 41.380 40.800 -0.026 0.000 1.198 214 D HN 0.357 nan 8.370 nan 0.000 0.446 215 L N 3.734 124.966 121.223 0.014 0.000 2.488 215 L HA 0.274 4.613 4.340 -0.001 0.000 0.250 215 L C -2.214 174.702 176.870 0.077 0.000 1.280 215 L CA -1.548 53.337 54.840 0.074 0.000 0.929 215 L CB 1.544 43.599 42.059 -0.006 0.000 1.200 215 L HN 0.139 nan 8.230 nan 0.000 0.495 216 P HA -0.031 nan 4.420 nan 0.000 0.274 216 P C -0.591 176.800 177.300 0.152 0.000 1.256 216 P CA -0.356 62.792 63.100 0.080 0.000 0.795 216 P CB 0.662 32.384 31.700 0.036 0.000 1.038 217 Y N 1.648 121.963 120.300 0.025 0.000 2.810 217 Y HA -0.008 4.542 4.550 -0.001 0.000 0.332 217 Y C 0.333 176.234 175.900 0.001 0.000 1.243 217 Y CA 0.693 58.812 58.100 0.031 0.000 1.537 217 Y CB 0.205 38.672 38.460 0.013 0.000 1.265 217 Y HN 0.271 nan 8.280 nan 0.000 0.572 218 R N 7.593 127.709 120.500 -0.639 0.000 2.513 218 R HA 0.375 4.714 4.340 -0.001 0.000 0.301 218 R C -2.731 173.049 176.300 -0.867 0.000 0.968 218 R CA -2.227 53.442 56.100 -0.718 0.000 0.872 218 R CB 1.566 31.521 30.300 -0.574 0.000 1.177 218 R HN 0.474 nan 8.270 nan 0.000 0.444 219 P HA -0.051 nan 4.420 nan 0.000 0.262 219 P C -0.868 176.302 177.300 -0.217 0.000 1.182 219 P CA 0.502 63.353 63.100 -0.414 0.000 0.761 219 P CB 0.397 31.985 31.700 -0.186 0.000 0.795 220 D N -0.510 119.828 120.400 -0.102 0.000 2.945 220 D HA -0.183 4.456 4.640 -0.001 0.000 0.225 220 D C -0.054 176.220 176.300 -0.042 0.000 1.158 220 D CA 1.570 55.544 54.000 -0.044 0.000 0.805 220 D CB -1.519 39.258 40.800 -0.038 0.000 1.098 220 D HN 0.541 nan 8.370 nan 0.000 0.426 221 A N -0.433 122.357 122.820 -0.051 0.000 2.414 221 A HA 0.710 5.029 4.320 -0.001 0.000 0.306 221 A C -0.560 177.056 177.584 0.053 0.000 1.054 221 A CA -0.539 51.508 52.037 0.016 0.000 0.724 221 A CB 2.751 21.762 19.000 0.018 0.000 1.267 221 A HN 0.225 nan 8.150 nan 0.000 0.418 222 V N 2.880 122.822 119.914 0.046 0.000 2.630 222 V HA 0.677 4.797 4.120 -0.001 0.000 0.305 222 V C -0.726 175.302 176.094 -0.110 0.000 1.046 222 V CA -0.768 61.517 62.300 -0.024 0.000 0.934 222 V CB 1.476 33.259 31.823 -0.067 0.000 1.003 222 V HN 0.996 nan 8.190 nan 0.000 0.451 223 L N 6.812 127.856 121.223 -0.298 0.000 2.326 223 L HA 0.616 4.955 4.340 -0.001 0.000 0.278 223 L C -0.572 175.901 176.870 -0.662 0.000 1.092 223 L CA 0.436 54.892 54.840 -0.639 0.000 0.810 223 L CB 1.499 43.083 42.059 -0.792 0.000 1.153 223 L HN 0.503 nan 8.230 nan 0.000 0.439 224 V N 5.600 125.044 119.914 -0.783 0.000 2.444 224 V HA 0.427 4.546 4.120 -0.001 0.000 0.294 224 V C -0.623 175.069 176.094 -0.670 0.000 1.022 224 V CA -0.497 61.349 62.300 -0.756 0.000 0.850 224 V CB 1.217 32.469 31.823 -0.953 0.000 0.992 224 V HN 0.468 nan 8.190 nan 0.000 0.426 225 F N 2.466 122.194 119.950 -0.370 0.000 2.408 225 F HA 0.485 5.012 4.527 -0.001 0.000 0.344 225 F C 0.706 176.435 175.800 -0.119 0.000 1.112 225 F CA -1.184 56.669 58.000 -0.246 0.000 1.096 225 F CB 0.955 39.812 39.000 -0.239 0.000 1.129 225 F HN 0.369 nan 8.300 nan 0.000 0.486 226 C N 2.525 121.928 119.300 0.171 0.000 2.593 226 C HA 0.653 5.113 4.460 -0.001 0.000 0.409 226 C C 1.043 176.132 174.990 0.164 0.000 1.304 226 C CA -0.471 58.642 59.018 0.158 0.000 2.007 226 C CB -0.098 27.735 27.740 0.156 0.000 2.614 226 C HN 0.987 nan 8.230 nan 0.000 0.585 227 G N 0.943 109.828 108.800 0.142 0.000 2.820 227 G HA2 0.536 4.496 3.960 -0.001 0.000 0.291 227 G HA3 0.536 4.496 3.960 -0.001 0.000 0.291 227 G C 0.747 175.676 174.900 0.048 0.000 1.323 227 G CA 0.181 45.356 45.100 0.126 0.000 1.055 227 G HN 0.917 nan 8.290 nan 0.000 0.520 228 A N -0.535 122.233 122.820 -0.087 0.000 1.972 228 A HA 0.009 4.329 4.320 -0.001 0.000 0.219 228 A C 2.219 179.730 177.584 -0.122 0.000 1.169 228 A CA 1.146 52.953 52.037 -0.383 0.000 0.635 228 A CB -0.355 18.024 19.000 -1.035 0.000 0.810 228 A HN 0.434 nan 8.150 nan 0.000 0.446 229 I N -0.000 120.545 120.570 -0.040 0.000 2.315 229 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 229 I C 2.868 179.022 176.117 0.061 0.000 1.117 229 I CA 1.180 62.481 61.300 0.001 0.000 1.404 229 I CB -1.688 36.222 38.000 -0.150 0.000 1.071 229 I HN 0.356 nan 8.210 nan 0.000 0.419 230 A N 0.713 123.579 122.820 0.077 0.000 1.883 230 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 230 A C 2.450 180.098 177.584 0.106 0.000 1.186 230 A CA 2.502 54.599 52.037 0.100 0.000 0.624 230 A CB -1.140 17.926 19.000 0.110 0.000 0.822 230 A HN 0.407 nan 8.150 nan 0.000 0.444 231 T N 0.578 115.218 114.554 0.144 0.000 2.635 231 T HA -0.160 4.190 4.350 -0.001 0.000 0.267 231 T C 1.829 176.639 174.700 0.182 0.000 1.040 231 T CA 1.742 63.956 62.100 0.189 0.000 1.156 231 T CB -0.434 68.663 68.868 0.381 0.000 0.863 231 T HN 0.373 nan 8.240 nan 0.000 0.430 232 L N 0.267 121.618 121.223 0.213 0.000 2.044 232 L HA 0.020 4.359 4.340 -0.001 0.000 0.205 232 L C 2.717 179.722 176.870 0.225 0.000 1.075 232 L CA 0.640 55.615 54.840 0.225 0.000 0.747 232 L CB -0.634 41.565 42.059 0.232 0.000 0.903 232 L HN 0.100 nan 8.230 nan 0.000 0.435 233 V N 0.139 120.188 119.914 0.225 0.000 2.594 233 V HA -0.236 3.884 4.120 -0.001 0.000 0.253 233 V C 2.381 178.499 176.094 0.039 0.000 1.069 233 V CA 2.370 64.754 62.300 0.140 0.000 1.082 233 V CB -0.392 31.365 31.823 -0.109 0.000 0.680 233 V HN 0.740 nan 8.190 nan 0.000 0.469 234 T N -2.978 111.602 114.554 0.042 0.000 3.107 234 T HA 0.307 4.657 4.350 -0.001 0.000 0.249 234 T C 1.359 176.077 174.700 0.030 0.000 1.096 234 T CA 0.624 62.736 62.100 0.020 0.000 1.012 234 T CB 0.242 69.120 68.868 0.016 0.000 0.977 234 T HN 1.257 nan 8.240 nan 0.000 0.527 235 G N 0.821 109.652 108.800 0.052 0.000 2.198 235 G HA2 0.146 4.106 3.960 -0.001 0.000 0.257 235 G HA3 0.146 4.106 3.960 -0.001 0.000 0.257 235 G C 0.952 175.870 174.900 0.031 0.000 1.042 235 G CA 0.166 45.292 45.100 0.043 0.000 0.791 235 G HN 1.805 nan 8.290 nan 0.000 0.502 236 G N -1.598 107.227 108.800 0.041 0.000 2.132 236 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.234 236 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.234 236 G C 0.769 175.673 174.900 0.007 0.000 0.989 236 G CA 1.073 46.184 45.100 0.019 0.000 0.676 236 G HN 0.959 nan 8.290 nan 0.000 0.522 237 Q N -0.989 118.818 119.800 0.011 0.000 2.425 237 Q HA 0.322 4.661 4.340 -0.001 0.000 0.204 237 Q C 0.578 176.573 176.000 -0.009 0.000 0.933 237 Q CA 0.791 56.590 55.803 -0.005 0.000 0.939 237 Q CB 0.927 29.658 28.738 -0.012 0.000 1.044 237 Q HN 0.462 nan 8.270 nan 0.000 0.513 238 V N 1.203 121.127 119.914 0.016 0.000 2.588 238 V HA 0.228 4.348 4.120 -0.001 0.000 0.304 238 V C -0.415 175.712 176.094 0.055 0.000 1.042 238 V CA -1.052 61.262 62.300 0.024 0.000 0.877 238 V CB 1.935 33.781 31.823 0.039 0.000 0.996 238 V HN -0.005 nan 8.190 nan 0.000 0.425 239 K N 3.103 123.533 120.400 0.050 0.000 2.270 239 K HA 0.653 4.973 4.320 -0.001 0.000 0.276 239 K C -0.030 176.634 176.600 0.107 0.000 1.023 239 K CA -0.192 56.135 56.287 0.066 0.000 0.955 239 K CB 1.080 33.611 32.500 0.051 0.000 0.975 239 K HN 0.878 nan 8.250 nan 0.000 0.471 240 A N 6.520 129.422 122.820 0.136 0.000 2.412 240 A HA 0.369 4.689 4.320 -0.001 0.000 0.334 240 A C -2.386 175.284 177.584 0.143 0.000 1.419 240 A CA -1.646 50.485 52.037 0.156 0.000 0.930 240 A CB 0.151 19.260 19.000 0.182 0.000 1.149 240 A HN 0.607 nan 8.150 nan 0.000 0.515 241 P HA 0.258 nan 4.420 nan 0.000 0.275 241 P C -0.583 176.745 177.300 0.046 0.000 1.228 241 P CA -0.229 62.912 63.100 0.067 0.000 0.786 241 P CB 0.886 32.611 31.700 0.041 0.000 0.927 242 R N 2.083 122.606 120.500 0.038 0.000 2.459 242 R HA 0.429 4.769 4.340 -0.001 0.000 0.281 242 R C 0.519 176.753 176.300 -0.111 0.000 1.050 242 R CA -0.434 55.612 56.100 -0.091 0.000 1.055 242 R CB 0.527 30.836 30.300 0.014 0.000 1.045 242 R HN 0.743 nan 8.270 nan 0.000 0.495 243 H N 0.093 118.989 119.070 -0.290 0.000 3.008 243 H HA 0.443 4.999 4.556 -0.001 0.000 0.354 243 H C -1.064 174.223 175.328 -0.068 0.000 1.252 243 H CA -1.042 54.882 56.048 -0.207 0.000 1.117 243 H CB 1.851 31.331 29.762 -0.470 0.000 1.857 243 H HN 0.956 nan 8.280 nan 0.000 0.547 244 H N -1.187 117.893 119.070 0.016 0.000 2.990 244 H HA 0.625 5.181 4.556 -0.001 0.000 0.336 244 H C -1.648 173.718 175.328 0.063 0.000 1.306 244 H CA -1.134 54.944 56.048 0.050 0.000 1.118 244 H CB 1.780 31.529 29.762 -0.021 0.000 1.856 244 H HN 0.512 nan 8.280 nan 0.000 0.538 245 V N 0.112 120.055 119.914 0.048 0.000 2.378 245 V HA 0.801 4.920 4.120 -0.001 0.000 0.288 245 V C 0.576 176.662 176.094 -0.014 0.000 1.016 245 V CA -0.484 61.792 62.300 -0.039 0.000 0.840 245 V CB 0.468 32.330 31.823 0.064 0.000 0.994 245 V HN 1.077 nan 8.190 nan 0.000 0.431 246 A N 3.902 126.669 122.820 -0.087 0.000 2.340 246 A HA 0.858 5.177 4.320 -0.001 0.000 0.268 246 A C 0.610 178.275 177.584 0.136 0.000 1.100 246 A CA 0.166 52.244 52.037 0.068 0.000 0.803 246 A CB 0.742 19.802 19.000 0.099 0.000 1.043 246 A HN 1.684 nan 8.150 nan 0.000 0.488 247 A N 2.985 125.852 122.820 0.078 0.000 2.302 247 A HA 0.729 5.049 4.320 -0.001 0.000 0.285 247 A C -2.284 175.233 177.584 -0.111 0.000 1.105 247 A CA -1.607 50.421 52.037 -0.015 0.000 0.816 247 A CB -0.172 18.792 19.000 -0.060 0.000 1.067 247 A HN 0.690 nan 8.150 nan 0.000 0.489 248 P HA 0.440 nan 4.420 nan 0.000 0.271 248 P C 0.455 177.532 177.300 -0.371 0.000 1.218 248 P CA -0.112 62.493 63.100 -0.825 0.000 0.780 248 P CB 0.351 31.516 31.700 -0.892 0.000 0.901 249 R N 2.165 122.487 120.500 -0.297 0.000 2.995 249 R HA 0.031 4.371 4.340 -0.001 0.000 0.287 249 R C 1.601 177.813 176.300 -0.146 0.000 1.168 249 R CA 0.728 56.735 56.100 -0.154 0.000 1.183 249 R CB -1.212 29.030 30.300 -0.097 0.000 1.157 249 R HN 0.481 nan 8.270 nan 0.000 0.577 250 R N 0.246 120.692 120.500 -0.089 0.000 2.081 250 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 250 R C 1.568 177.824 176.300 -0.074 0.000 1.131 250 R CA 2.516 58.574 56.100 -0.070 0.000 0.960 250 R CB -0.474 29.800 30.300 -0.042 0.000 0.856 250 R HN 0.963 nan 8.270 nan 0.000 0.436 251 D N -0.866 119.492 120.400 -0.070 0.000 2.349 251 D HA -0.088 4.551 4.640 -0.001 0.000 0.224 251 D C 0.394 176.649 176.300 -0.075 0.000 1.029 251 D CA 0.377 54.343 54.000 -0.056 0.000 0.879 251 D CB -0.015 40.765 40.800 -0.034 0.000 0.906 251 D HN 0.525 nan 8.370 nan 0.000 0.528 252 Q N -0.369 119.351 119.800 -0.134 0.000 2.155 252 Q HA 0.346 4.685 4.340 -0.001 0.000 0.220 252 Q C 1.315 177.191 176.000 -0.206 0.000 0.819 252 Q CA -0.217 55.480 55.803 -0.177 0.000 1.032 252 Q CB 0.334 28.902 28.738 -0.284 0.000 1.151 252 Q HN 0.261 nan 8.270 nan 0.000 0.487 253 I N 1.207 121.687 120.570 -0.150 0.000 2.584 253 I HA -0.001 4.169 4.170 -0.001 0.000 0.255 253 I C 0.980 177.057 176.117 -0.067 0.000 1.145 253 I CA 0.036 61.262 61.300 -0.122 0.000 1.462 253 I CB 0.214 38.160 38.000 -0.090 0.000 1.102 253 I HN 0.186 nan 8.210 nan 0.000 0.433 254 A N 0.958 123.751 122.820 -0.045 0.000 2.491 254 A HA 0.398 4.717 4.320 -0.001 0.000 0.261 254 A C 1.240 178.818 177.584 -0.011 0.000 1.101 254 A CA 0.604 52.630 52.037 -0.018 0.000 0.772 254 A CB -0.623 18.371 19.000 -0.011 0.000 1.043 254 A HN 0.705 nan 8.150 nan 0.000 0.501 255 G N 1.755 110.558 108.800 0.006 0.000 2.137 255 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.237 255 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.237 255 G C 0.772 175.688 174.900 0.027 0.000 1.002 255 G CA 0.929 46.042 45.100 0.021 0.000 0.702 255 G HN 2.053 nan 8.290 nan 0.000 0.515 256 S N -1.129 114.575 115.700 0.007 0.000 2.540 256 S HA 0.551 5.021 4.470 -0.001 0.000 0.218 256 S C 1.030 175.652 174.600 0.037 0.000 0.977 256 S CA 0.945 59.149 58.200 0.007 0.000 0.918 256 S CB 0.643 63.787 63.200 -0.095 0.000 0.806 256 S HN 1.335 nan 8.310 nan 0.000 0.496 257 S N 2.669 118.406 115.700 0.062 0.000 2.552 257 S HA 0.313 4.782 4.470 -0.001 0.000 0.289 257 S C 0.120 174.803 174.600 0.138 0.000 1.304 257 S CA -0.330 57.936 58.200 0.110 0.000 1.063 257 S CB -0.007 63.277 63.200 0.140 0.000 0.848 257 S HN 0.821 nan 8.310 nan 0.000 0.499 258 R N 1.388 122.010 120.500 0.204 0.000 2.728 258 R HA 0.614 4.954 4.340 -0.001 0.000 0.274 258 R C -1.503 174.978 176.300 0.301 0.000 1.030 258 R CA -0.951 55.262 56.100 0.188 0.000 0.876 258 R CB 0.661 31.014 30.300 0.089 0.000 1.259 258 R HN 0.606 nan 8.270 nan 0.000 0.468 259 T N -1.555 113.118 114.554 0.197 0.000 2.906 259 T HA 0.715 5.065 4.350 -0.001 0.000 0.295 259 T C -0.591 174.129 174.700 0.032 0.000 1.075 259 T CA -0.533 61.623 62.100 0.093 0.000 1.005 259 T CB 1.789 70.686 68.868 0.049 0.000 1.136 259 T HN 0.898 nan 8.240 nan 0.000 0.498 260 S N 0.092 115.733 115.700 -0.098 0.000 2.546 260 S HA 0.754 5.223 4.470 -0.001 0.000 0.274 260 S C -0.884 173.706 174.600 -0.017 0.000 1.121 260 S CA -0.831 57.367 58.200 -0.004 0.000 0.887 260 S CB 1.815 65.050 63.200 0.058 0.000 1.094 260 S HN 1.050 nan 8.310 nan 0.000 0.474 261 S N 1.473 117.270 115.700 0.161 0.000 2.707 261 S HA 0.618 5.087 4.470 -0.001 0.000 0.312 261 S C -1.293 173.391 174.600 0.139 0.000 1.116 261 S CA -0.506 57.893 58.200 0.332 0.000 1.078 261 S CB 0.408 63.926 63.200 0.530 0.000 0.997 261 S HN 0.787 nan 8.310 nan 0.000 0.477 262 V N 6.197 126.155 119.914 0.075 0.000 2.378 262 V HA 0.514 4.633 4.120 -0.001 0.000 0.288 262 V C -0.769 175.194 176.094 -0.219 0.000 1.016 262 V CA -0.700 61.497 62.300 -0.171 0.000 0.840 262 V CB 0.919 32.555 31.823 -0.312 0.000 0.994 262 V HN 0.859 nan 8.190 nan 0.000 0.431 263 F N 6.002 125.729 119.950 -0.372 0.000 2.361 263 F HA 0.665 5.191 4.527 -0.001 0.000 0.364 263 F C -0.569 175.028 175.800 -0.338 0.000 1.117 263 F CA -0.958 56.861 58.000 -0.303 0.000 1.071 263 F CB 0.802 39.629 39.000 -0.288 0.000 1.188 263 F HN 0.383 nan 8.300 nan 0.000 0.464 264 F N 7.118 126.856 119.950 -0.354 0.000 2.390 264 F HA 0.306 4.832 4.527 -0.001 0.000 0.361 264 F C -0.142 175.444 175.800 -0.356 0.000 1.124 264 F CA -0.793 57.067 58.000 -0.234 0.000 1.149 264 F CB 0.945 39.838 39.000 -0.178 0.000 1.160 264 F HN 0.275 nan 8.300 nan 0.000 0.501 265 L N 6.224 127.471 121.223 0.040 0.000 2.401 265 L HA 0.316 4.655 4.340 -0.001 0.000 0.283 265 L C -0.018 176.782 176.870 -0.115 0.000 1.151 265 L CA 0.132 54.974 54.840 0.005 0.000 0.942 265 L CB -0.542 41.591 42.059 0.123 0.000 1.283 265 L HN 0.466 nan 8.230 nan 0.000 0.442 266 R N 6.020 126.406 120.500 -0.191 0.000 2.428 266 R HA 0.484 4.824 4.340 -0.001 0.000 0.294 266 R C -2.304 173.724 176.300 -0.453 0.000 1.000 266 R CA -1.827 54.077 56.100 -0.327 0.000 0.960 266 R CB 0.631 30.819 30.300 -0.186 0.000 1.076 266 R HN 0.409 nan 8.270 nan 0.000 0.475 267 P HA -0.038 nan 4.420 nan 0.000 0.273 267 P C -0.741 176.366 177.300 -0.322 0.000 1.250 267 P CA -0.411 62.294 63.100 -0.659 0.000 0.793 267 P CB 0.488 31.696 31.700 -0.819 0.000 1.011 268 N N -0.204 118.432 118.700 -0.107 0.000 2.374 268 N HA -0.004 4.735 4.740 -0.001 0.000 0.241 268 N C 1.593 177.251 175.510 0.246 0.000 1.262 268 N CA 0.205 53.308 53.050 0.087 0.000 0.880 268 N CB 0.261 38.819 38.487 0.120 0.000 1.105 268 N HN 0.427 nan 8.380 nan 0.000 0.438 269 A N 1.477 124.459 122.820 0.271 0.000 1.940 269 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 269 A C 1.355 179.144 177.584 0.342 0.000 1.176 269 A CA 1.846 54.094 52.037 0.351 0.000 0.631 269 A CB -0.284 18.845 19.000 0.214 0.000 0.814 269 A HN 0.806 nan 8.150 nan 0.000 0.446 270 D N -1.443 119.115 120.400 0.263 0.000 2.340 270 D HA -0.008 4.632 4.640 -0.001 0.000 0.220 270 D C 0.466 176.919 176.300 0.256 0.000 1.039 270 D CA -0.572 53.556 54.000 0.213 0.000 0.866 270 D CB -0.761 40.124 40.800 0.142 0.000 0.913 270 D HN 0.312 nan 8.370 nan 0.000 0.523 271 F N 2.405 122.498 119.950 0.239 0.000 2.623 271 F HA 0.201 4.728 4.527 -0.001 0.000 0.383 271 F C -0.193 175.794 175.800 0.312 0.000 1.077 271 F CA 0.195 58.364 58.000 0.281 0.000 1.268 271 F CB 0.558 39.740 39.000 0.303 0.000 1.053 271 F HN -0.266 nan 8.300 nan 0.000 0.571 272 T N 8.333 122.438 114.554 -0.749 0.000 2.829 272 T HA 0.597 4.946 4.350 -0.001 0.000 0.280 272 T C -0.898 173.384 174.700 -0.696 0.000 0.999 272 T CA -0.251 61.508 62.100 -0.567 0.000 0.983 272 T CB 0.925 69.619 68.868 -0.289 0.000 0.968 272 T HN 0.500 nan 8.240 nan 0.000 0.446 273 F N -0.534 119.155 119.950 -0.435 0.000 2.650 273 F HA 0.820 5.347 4.527 -0.001 0.000 0.320 273 F C -0.014 175.710 175.800 -0.127 0.000 1.091 273 F CA -1.413 56.444 58.000 -0.237 0.000 0.962 273 F CB 1.208 40.176 39.000 -0.053 0.000 1.363 273 F HN 0.424 nan 8.300 nan 0.000 0.482 274 S N 1.049 116.847 115.700 0.163 0.000 2.474 274 S HA 0.315 4.784 4.470 -0.001 0.000 0.276 274 S C 0.710 175.400 174.600 0.151 0.000 1.227 274 S CA -0.560 57.675 58.200 0.059 0.000 1.050 274 S CB 0.812 64.048 63.200 0.059 0.000 0.939 274 S HN 0.623 nan 8.310 nan 0.000 0.490 275 V N 7.928 127.833 119.914 -0.014 0.000 2.295 275 V HA -0.066 4.054 4.120 -0.001 0.000 0.246 275 V C -0.699 175.418 176.094 0.037 0.000 1.049 275 V CA 1.617 63.928 62.300 0.018 0.000 1.024 275 V CB -1.616 30.155 31.823 -0.087 0.000 0.648 275 V HN 0.668 nan 8.190 nan 0.000 0.447 276 P HA -0.196 nan 4.420 nan 0.000 0.216 276 P C 1.957 179.265 177.300 0.013 0.000 1.157 276 P CA 1.402 64.505 63.100 0.005 0.000 0.880 276 P CB -0.123 31.575 31.700 -0.004 0.000 0.791 277 L N -0.583 120.663 121.223 0.039 0.000 2.083 277 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 277 L C 2.185 179.069 176.870 0.023 0.000 1.083 277 L CA 2.029 56.890 54.840 0.034 0.000 0.752 277 L CB -1.525 40.575 42.059 0.069 0.000 0.899 277 L HN -0.121 nan 8.230 nan 0.000 0.433 278 A N -0.072 122.793 122.820 0.076 0.000 1.902 278 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 278 A C 2.343 179.918 177.584 -0.014 0.000 1.181 278 A CA 1.817 53.905 52.037 0.085 0.000 0.623 278 A CB -0.493 18.513 19.000 0.011 0.000 0.818 278 A HN 0.568 nan 8.150 nan 0.000 0.443 279 R N -0.559 119.932 120.500 -0.015 0.000 2.062 279 R HA -0.121 4.219 4.340 -0.001 0.000 0.231 279 R C 2.214 178.461 176.300 -0.088 0.000 1.136 279 R CA 1.329 57.411 56.100 -0.029 0.000 0.948 279 R CB -0.630 29.665 30.300 -0.009 0.000 0.845 279 R HN 0.709 nan 8.270 nan 0.000 0.430 280 E N 0.743 120.895 120.200 -0.079 0.000 2.208 280 E HA -0.249 4.100 4.350 -0.001 0.000 0.202 280 E C 1.204 177.698 176.600 -0.176 0.000 1.014 280 E CA 1.599 57.940 56.400 -0.098 0.000 0.819 280 E CB -0.018 29.642 29.700 -0.065 0.000 0.735 280 E HN 0.394 nan 8.360 nan 0.000 0.469 281 C N -0.751 118.371 119.300 -0.298 0.000 2.594 281 C HA 0.336 4.795 4.460 -0.001 0.000 0.265 281 C C 1.519 176.068 174.990 -0.733 0.000 1.351 281 C CA 0.393 59.085 59.018 -0.544 0.000 1.744 281 C CB -0.532 26.746 27.740 -0.771 0.000 1.890 281 C HN 0.733 nan 8.230 nan 0.000 0.551 282 G N 0.249 108.751 108.800 -0.498 0.000 2.130 282 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.216 282 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.216 282 G C -0.130 174.662 174.900 -0.180 0.000 0.999 282 G CA -0.534 44.387 45.100 -0.298 0.000 0.686 282 G HN 0.516 nan 8.290 nan 0.000 0.515 283 F N 1.164 121.114 119.950 0.001 0.000 2.404 283 F HA 0.494 5.021 4.527 -0.001 0.000 0.345 283 F C 1.038 176.966 175.800 0.214 0.000 1.110 283 F CA -0.198 57.876 58.000 0.124 0.000 1.130 283 F CB 0.995 40.072 39.000 0.128 0.000 1.129 283 F HN 0.190 nan 8.300 nan 0.000 0.500 284 D N 3.239 123.959 120.400 0.534 0.000 2.346 284 D HA 0.458 5.098 4.640 -0.001 0.000 0.260 284 D C -0.533 176.017 176.300 0.417 0.000 1.252 284 D CA -0.188 54.032 54.000 0.367 0.000 0.895 284 D CB 0.843 41.825 40.800 0.304 0.000 1.097 284 D HN 0.317 nan 8.370 nan 0.000 0.489 285 V N 2.273 122.326 119.914 0.231 0.000 2.444 285 V HA 0.360 4.479 4.120 -0.001 0.000 0.294 285 V C 1.472 177.629 176.094 0.105 0.000 1.022 285 V CA -0.007 62.367 62.300 0.124 0.000 0.850 285 V CB 1.329 33.103 31.823 -0.081 0.000 0.992 285 V HN 0.785 nan 8.190 nan 0.000 0.426 286 S N 3.966 119.745 115.700 0.132 0.000 2.446 286 S HA 0.147 4.617 4.470 -0.001 0.000 0.225 286 S C 0.950 175.582 174.600 0.054 0.000 1.016 286 S CA 0.881 59.137 58.200 0.092 0.000 0.943 286 S CB -0.344 62.918 63.200 0.103 0.000 0.786 286 S HN 0.994 nan 8.310 nan 0.000 0.508 287 L N 1.308 122.557 121.223 0.044 0.000 2.479 287 L HA 0.742 5.081 4.340 -0.001 0.000 0.248 287 L C 0.318 177.182 176.870 -0.011 0.000 1.205 287 L CA -0.221 54.627 54.840 0.014 0.000 0.817 287 L CB -0.982 41.081 42.059 0.008 0.000 1.162 287 L HN 0.640 nan 8.230 nan 0.000 0.486 288 D N -1.817 118.570 120.400 -0.023 0.000 2.493 288 D HA 0.921 5.561 4.640 -0.001 0.000 0.239 288 D C 0.312 176.581 176.300 -0.052 0.000 1.049 288 D CA -0.063 53.918 54.000 -0.032 0.000 1.008 288 D CB 1.703 42.491 40.800 -0.020 0.000 1.398 288 D HN 2.652 nan 8.370 nan 0.000 0.513 289 G N -0.723 108.045 108.800 -0.054 0.000 2.381 289 G HA2 0.272 4.231 3.960 -0.001 0.000 0.672 289 G HA3 0.272 4.231 3.960 -0.001 0.000 0.672 289 G C 0.451 175.304 174.900 -0.079 0.000 1.324 289 G CA 0.575 45.635 45.100 -0.067 0.000 0.975 289 G HN 0.856 nan 8.290 nan 0.000 0.593 290 E N -0.559 119.592 120.200 -0.081 0.000 2.028 290 E HA 0.199 4.548 4.350 -0.001 0.000 0.190 290 E C 1.688 178.210 176.600 -0.130 0.000 0.984 290 E CA 1.842 58.191 56.400 -0.083 0.000 0.800 290 E CB -0.319 29.340 29.700 -0.068 0.000 0.758 290 E HN 1.197 nan 8.360 nan 0.000 0.448 291 T N -2.150 112.301 114.554 -0.173 0.000 2.916 291 T HA 0.836 5.186 4.350 -0.001 0.000 0.292 291 T C -0.439 174.043 174.700 -0.364 0.000 1.055 291 T CA -0.616 61.313 62.100 -0.285 0.000 1.009 291 T CB 2.123 70.849 68.868 -0.237 0.000 1.118 291 T HN 0.292 nan 8.240 nan 0.000 0.497 292 A N 1.207 123.640 122.820 -0.645 0.000 2.569 292 A HA 0.935 5.255 4.320 -0.001 0.000 0.290 292 A C 0.162 177.386 177.584 -0.600 0.000 1.136 292 A CA -0.706 50.985 52.037 -0.575 0.000 0.710 292 A CB 1.250 19.912 19.000 -0.563 0.000 1.303 292 A HN 1.420 nan 8.150 nan 0.000 0.413 293 T N -2.418 112.015 114.554 -0.202 0.000 2.943 293 T HA 0.485 4.835 4.350 -0.001 0.000 0.284 293 T C 0.764 175.713 174.700 0.416 0.000 1.015 293 T CA -0.168 61.972 62.100 0.066 0.000 1.042 293 T CB 0.703 69.631 68.868 0.100 0.000 1.055 293 T HN 0.896 nan 8.240 nan 0.000 0.500 294 F N 1.464 121.722 119.950 0.513 0.000 2.091 294 F HA -0.129 4.398 4.527 -0.001 0.000 0.299 294 F C 2.603 178.632 175.800 0.382 0.000 1.103 294 F CA 2.224 60.590 58.000 0.608 0.000 1.228 294 F CB -0.608 38.709 39.000 0.529 0.000 0.984 294 F HN 0.777 nan 8.300 nan 0.000 0.477 295 Q N 0.810 120.739 119.800 0.216 0.000 2.062 295 Q HA -0.256 4.083 4.340 -0.001 0.000 0.209 295 Q C 1.896 177.912 176.000 0.027 0.000 0.996 295 Q CA 2.535 58.364 55.803 0.043 0.000 0.859 295 Q CB -0.703 28.098 28.738 0.105 0.000 0.920 295 Q HN 0.455 nan 8.270 nan 0.000 0.415 296 D N -0.824 119.637 120.400 0.100 0.000 2.126 296 D HA -0.206 4.434 4.640 -0.001 0.000 0.190 296 D C 1.356 177.762 176.300 0.176 0.000 1.001 296 D CA 1.415 55.475 54.000 0.101 0.000 0.841 296 D CB -0.720 40.122 40.800 0.071 0.000 0.949 296 D HN 0.457 nan 8.370 nan 0.000 0.446 297 W N 1.525 122.840 121.300 0.026 0.000 2.355 297 W HA 0.080 4.740 4.660 -0.000 0.000 0.309 297 W C 1.315 177.763 176.519 -0.117 0.000 1.206 297 W CA 0.364 57.730 57.345 0.035 0.000 1.284 297 W CB -0.571 29.007 29.460 0.198 0.000 1.145 297 W HN -0.130 nan 8.180 nan 0.000 0.502 298 I N 0.000 120.425 120.570 -0.242 0.000 2.984 298 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 298 I CA 0.000 61.044 61.300 -0.426 0.000 1.566 298 I CB 0.000 37.541 38.000 -0.764 0.000 1.214 298 I HN 0.000 nan 8.210 nan 0.000 0.494