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 2j57_1_J DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE FAAVTQQFVI DGEAGRVIGM IDGGFLPNPV VADDGSFIAH ASTVFSRIAR DATA SEQUENCE GERTDYVEVF DPVTLLPTAD IELPDAPRFL VGTYPWMTSL TPDGKTLLFY DATA SEQUENCE QFSPAPAVGV VDLEGKAFKR MLDVPDcYHI FPTAPDTFFM HcRDGSLAKV DATA SEQUENCE AFGTEGTPEI THTEVFHPED EFLINHPAYS QKAGRLVWPT YTGKIHQIDL DATA SEQUENCE SSGDAKFLPA VEALTEAERA DGWRPGGWQQ VAYHRALDRI YLLVDQRDEW DATA SEQUENCE RHKTASRFVV VLDAKTGERL AKFEMGHEID SINVSQDEKP LLYALSTGDK DATA SEQUENCE TLYIHDAESG EELRSVNQLG HGPQVITTAD MG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.579 176.600 -0.035 0.000 1.382 5 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 5 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 6 A N 2.534 125.336 122.820 -0.029 0.000 2.538 6 A HA 0.534 4.867 4.320 0.021 0.000 0.214 6 A C -0.419 177.144 177.584 -0.035 0.000 2.355 6 A CA -0.002 52.018 52.037 -0.027 0.000 1.493 6 A CB 0.352 19.343 19.000 -0.016 0.000 1.143 6 A HN 0.405 nan 8.150 nan 0.000 0.452 7 E N 0.902 121.085 120.200 -0.028 0.000 2.191 7 E HA 0.415 4.778 4.350 0.021 0.000 0.263 7 E C -0.841 175.741 176.600 -0.030 0.000 0.881 7 E CA -0.358 56.023 56.400 -0.032 0.000 0.757 7 E CB 1.703 31.388 29.700 -0.025 0.000 1.147 7 E HN 0.660 nan 8.360 nan 0.000 0.414 8 T N 0.350 114.879 114.554 -0.041 0.000 2.726 8 T HA 0.021 4.384 4.350 0.021 0.000 0.294 8 T C 1.185 175.870 174.700 -0.025 0.000 1.013 8 T CA -0.044 62.035 62.100 -0.035 0.000 0.996 8 T CB 0.917 69.750 68.868 -0.059 0.000 1.016 8 T HN 0.419 nan 8.240 nan 0.000 0.529 9 Q N 0.672 120.461 119.800 -0.018 0.000 2.050 9 Q HA -0.018 4.334 4.340 0.021 0.000 0.202 9 Q C 2.772 178.760 176.000 -0.021 0.000 0.980 9 Q CA 1.622 57.416 55.803 -0.016 0.000 0.840 9 Q CB -0.744 27.987 28.738 -0.011 0.000 0.898 9 Q HN 0.891 nan 8.270 nan 0.000 0.424 10 A N 0.862 123.666 122.820 -0.027 0.000 1.940 10 A HA -0.283 4.049 4.320 0.021 0.000 0.219 10 A C 2.025 179.590 177.584 -0.031 0.000 1.176 10 A CA 1.587 53.606 52.037 -0.030 0.000 0.631 10 A CB -0.475 18.504 19.000 -0.036 0.000 0.814 10 A HN 0.364 nan 8.150 nan 0.000 0.446 11 Q N -0.683 119.096 119.800 -0.035 0.000 2.016 11 Q HA -0.180 4.173 4.340 0.021 0.000 0.200 11 Q C 2.096 178.081 176.000 -0.026 0.000 0.978 11 Q CA 1.556 57.339 55.803 -0.034 0.000 0.833 11 Q CB -0.167 28.547 28.738 -0.041 0.000 0.895 11 Q HN 0.780 nan 8.270 nan 0.000 0.427 12 E N -0.155 120.032 120.200 -0.023 0.000 2.033 12 E HA -0.231 4.132 4.350 0.021 0.000 0.199 12 E C 2.082 178.673 176.600 -0.016 0.000 1.011 12 E CA 1.780 58.169 56.400 -0.017 0.000 0.815 12 E CB -0.412 29.279 29.700 -0.015 0.000 0.755 12 E HN 0.321 nan 8.360 nan 0.000 0.451 13 T N 0.334 114.878 114.554 -0.016 0.000 2.720 13 T HA -0.237 4.126 4.350 0.021 0.000 0.268 13 T C 1.948 176.639 174.700 -0.015 0.000 1.037 13 T CA 1.821 63.912 62.100 -0.014 0.000 1.144 13 T CB -0.087 68.772 68.868 -0.014 0.000 0.864 13 T HN 0.124 nan 8.240 nan 0.000 0.444 14 Q N -0.224 119.566 119.800 -0.017 0.000 2.124 14 Q HA 0.054 4.407 4.340 0.021 0.000 0.202 14 Q C 2.590 178.581 176.000 -0.015 0.000 0.977 14 Q CA 1.443 57.236 55.803 -0.017 0.000 0.850 14 Q CB -0.461 28.264 28.738 -0.021 0.000 0.901 14 Q HN 0.681 nan 8.270 nan 0.000 0.429 15 G N 0.804 109.594 108.800 -0.016 0.000 2.494 15 G HA2 -0.217 3.756 3.960 0.021 0.000 0.216 15 G HA3 -0.217 3.756 3.960 0.021 0.000 0.216 15 G C 1.316 176.209 174.900 -0.011 0.000 1.140 15 G CA 0.475 45.567 45.100 -0.014 0.000 0.801 15 G HN 0.391 nan 8.290 nan 0.000 0.536 16 Q N 0.238 120.031 119.800 -0.011 0.000 2.096 16 Q HA 0.232 4.585 4.340 0.021 0.000 0.197 16 Q C 2.635 178.630 176.000 -0.008 0.000 0.964 16 Q CA 1.141 56.939 55.803 -0.009 0.000 0.838 16 Q CB -0.494 28.238 28.738 -0.009 0.000 0.906 16 Q HN 0.244 nan 8.270 nan 0.000 0.444 17 A N 2.147 124.962 122.820 -0.009 0.000 1.917 17 A HA -0.161 4.172 4.320 0.021 0.000 0.219 17 A C 2.500 180.080 177.584 -0.008 0.000 1.182 17 A CA 2.279 54.311 52.037 -0.008 0.000 0.633 17 A CB -1.090 17.905 19.000 -0.009 0.000 0.819 17 A HN 0.572 nan 8.150 nan 0.000 0.448 18 A N -0.242 122.573 122.820 -0.008 0.000 1.883 18 A HA 0.083 4.416 4.320 0.021 0.000 0.217 18 A C 2.537 180.118 177.584 -0.006 0.000 1.186 18 A CA 2.463 54.495 52.037 -0.008 0.000 0.624 18 A CB -1.123 17.872 19.000 -0.009 0.000 0.822 18 A HN 1.201 nan 8.150 nan 0.000 0.444 19 A N -0.659 122.157 122.820 -0.007 0.000 1.972 19 A HA -0.140 4.193 4.320 0.021 0.000 0.219 19 A C 2.255 179.836 177.584 -0.005 0.000 1.169 19 A CA 1.430 53.463 52.037 -0.006 0.000 0.635 19 A CB -0.442 18.554 19.000 -0.006 0.000 0.810 19 A HN 0.550 nan 8.150 nan 0.000 0.446 20 R N -0.600 119.897 120.500 -0.005 0.000 2.073 20 R HA -0.088 4.265 4.340 0.021 0.000 0.234 20 R C 2.570 178.868 176.300 -0.004 0.000 1.134 20 R CA 1.256 57.354 56.100 -0.004 0.000 0.952 20 R CB -0.520 29.777 30.300 -0.005 0.000 0.850 20 R HN 0.508 nan 8.270 nan 0.000 0.433 21 A N 1.388 124.205 122.820 -0.004 0.000 1.883 21 A HA -0.165 4.167 4.320 0.021 0.000 0.217 21 A C 2.408 179.990 177.584 -0.003 0.000 1.186 21 A CA 1.895 53.930 52.037 -0.004 0.000 0.624 21 A CB -0.769 18.229 19.000 -0.004 0.000 0.822 21 A HN 0.421 nan 8.150 nan 0.000 0.444 22 A N -0.165 122.653 122.820 -0.003 0.000 1.883 22 A HA 0.094 4.426 4.320 0.021 0.000 0.217 22 A C 2.553 180.135 177.584 -0.003 0.000 1.186 22 A CA 2.476 54.512 52.037 -0.003 0.000 0.624 22 A CB -1.183 17.815 19.000 -0.003 0.000 0.822 22 A HN 1.174 nan 8.150 nan 0.000 0.444 23 A N -0.191 122.627 122.820 -0.003 0.000 1.908 23 A HA 0.098 4.431 4.320 0.021 0.000 0.218 23 A C 2.537 180.120 177.584 -0.002 0.000 1.181 23 A CA 2.394 54.429 52.037 -0.003 0.000 0.627 23 A CB -1.130 17.868 19.000 -0.003 0.000 0.818 23 A HN 1.152 nan 8.150 nan 0.000 0.445 24 A N 0.121 122.940 122.820 -0.002 0.000 1.883 24 A HA -0.231 4.101 4.320 0.021 0.000 0.217 24 A C 1.767 179.350 177.584 -0.002 0.000 1.186 24 A CA 2.082 54.118 52.037 -0.002 0.000 0.624 24 A CB -0.780 18.219 19.000 -0.002 0.000 0.822 24 A HN 0.461 nan 8.150 nan 0.000 0.444 25 D N -0.611 119.788 120.400 -0.002 0.000 2.149 25 D HA -0.145 4.508 4.640 0.021 0.000 0.198 25 D C 1.799 178.099 176.300 -0.001 0.000 0.990 25 D CA 1.420 55.419 54.000 -0.001 0.000 0.839 25 D CB -0.353 40.446 40.800 -0.001 0.000 0.948 25 D HN 0.393 nan 8.370 nan 0.000 0.460 26 L N 0.704 121.926 121.223 -0.001 0.000 2.007 26 L HA 0.042 4.395 4.340 0.021 0.000 0.205 26 L C 2.105 178.974 176.870 -0.001 0.000 1.073 26 L CA 1.949 56.788 54.840 -0.001 0.000 0.744 26 L CB -1.057 41.001 42.059 -0.001 0.000 0.898 26 L HN -0.014 nan 8.230 nan 0.000 0.435 27 A N -0.022 122.798 122.820 -0.001 0.000 1.917 27 A HA -0.171 4.162 4.320 0.021 0.000 0.219 27 A C 2.214 179.798 177.584 -0.001 0.000 1.182 27 A CA 2.011 54.047 52.037 -0.001 0.000 0.633 27 A CB -1.348 17.651 19.000 -0.001 0.000 0.819 27 A HN 0.637 nan 8.150 nan 0.000 0.448 28 A N -1.662 121.158 122.820 -0.001 0.000 2.276 28 A HA 0.423 4.756 4.320 0.021 0.000 0.212 28 A C 1.754 179.337 177.584 -0.000 0.000 1.230 28 A CA 1.091 53.127 52.037 -0.001 0.000 0.844 28 A CB -1.299 17.700 19.000 -0.001 0.000 0.860 28 A HN 1.978 nan 8.150 nan 0.000 0.486 29 G N -1.050 107.750 108.800 -0.000 0.000 2.166 29 G HA2 -0.320 3.653 3.960 0.021 0.000 0.260 29 G HA3 -0.320 3.653 3.960 0.021 0.000 0.260 29 G C 0.330 175.230 174.900 -0.000 0.000 0.986 29 G CA 0.591 45.691 45.100 -0.000 0.000 0.683 29 G HN 0.699 nan 8.290 nan 0.000 0.527 30 Q N 1.762 121.562 119.800 -0.000 0.000 2.359 30 Q HA 0.366 4.719 4.340 0.021 0.000 0.249 30 Q C 0.264 176.264 176.000 -0.000 0.000 1.181 30 Q CA -0.156 55.647 55.803 -0.000 0.000 0.897 30 Q CB -0.002 28.736 28.738 -0.000 0.000 1.424 30 Q HN 0.419 nan 8.270 nan 0.000 0.478 31 D N 2.365 122.765 120.400 0.000 0.000 2.443 31 D HA -0.036 4.617 4.640 0.021 0.000 0.234 31 D C -0.668 175.632 176.300 0.000 0.000 1.172 31 D CA 0.490 54.490 54.000 0.000 0.000 0.878 31 D CB 0.550 41.351 40.800 0.000 0.000 1.204 31 D HN 0.430 nan 8.370 nan 0.000 0.453 32 D N 1.489 121.889 120.400 0.000 0.000 2.316 32 D HA 0.189 4.842 4.640 0.021 0.000 0.245 32 D C -0.236 176.065 176.300 0.001 0.000 1.171 32 D CA -0.015 53.985 54.000 0.000 0.000 0.856 32 D CB 0.771 41.571 40.800 -0.000 0.000 1.090 32 D HN 0.137 nan 8.370 nan 0.000 0.476 33 E N 2.441 122.641 120.200 0.001 0.000 2.489 33 E HA 0.309 4.672 4.350 0.021 0.000 0.232 33 E C -2.310 174.291 176.600 0.001 0.000 0.990 33 E CA -1.683 54.718 56.400 0.001 0.000 0.768 33 E CB 0.769 30.470 29.700 0.001 0.000 1.270 33 E HN 0.166 nan 8.360 nan 0.000 0.423 34 P HA 0.202 nan 4.420 nan 0.000 0.268 34 P C -0.557 176.745 177.300 0.002 0.000 1.205 34 P CA -0.101 63.000 63.100 0.002 0.000 0.771 34 P CB 0.586 32.287 31.700 0.001 0.000 0.858 35 R N 0.870 121.372 120.500 0.003 0.000 2.795 35 R HA 0.640 4.993 4.340 0.021 0.000 0.268 35 R C -1.080 175.222 176.300 0.004 0.000 1.041 35 R CA -1.108 54.994 56.100 0.004 0.000 0.927 35 R CB 0.708 31.010 30.300 0.004 0.000 1.235 35 R HN 0.167 nan 8.270 nan 0.000 0.463 36 I N 2.304 122.877 120.570 0.005 0.000 2.371 36 I HA 0.194 4.377 4.170 0.021 0.000 0.290 36 I C 0.419 176.540 176.117 0.006 0.000 1.028 36 I CA -0.646 60.657 61.300 0.005 0.000 1.345 36 I CB 0.913 38.918 38.000 0.008 0.000 1.407 36 I HN 0.293 nan 8.210 nan 0.000 0.501 37 L N 5.845 127.070 121.223 0.003 0.000 2.475 37 L HA 0.326 4.679 4.340 0.021 0.000 0.250 37 L C 0.335 177.209 176.870 0.006 0.000 1.224 37 L CA -0.425 54.417 54.840 0.003 0.000 0.821 37 L CB 0.179 42.238 42.059 -0.000 0.000 1.141 37 L HN 0.580 nan 8.230 nan 0.000 0.494 38 E N -0.208 119.996 120.200 0.007 0.000 2.244 38 E HA 0.565 4.928 4.350 0.021 0.000 0.266 38 E C -0.929 175.674 176.600 0.005 0.000 0.914 38 E CA -0.952 55.454 56.400 0.011 0.000 0.794 38 E CB 2.072 31.782 29.700 0.015 0.000 1.210 38 E HN 0.635 nan 8.360 nan 0.000 0.414 39 A N 2.900 125.723 122.820 0.006 0.000 2.351 39 A HA 0.431 4.764 4.320 0.021 0.000 0.257 39 A C -2.178 175.408 177.584 0.002 0.000 1.087 39 A CA -1.069 50.967 52.037 -0.003 0.000 0.798 39 A CB -0.336 18.659 19.000 -0.007 0.000 1.033 39 A HN 0.316 nan 8.150 nan 0.000 0.488 40 P HA 0.287 nan 4.420 nan 0.000 0.271 40 P C -0.019 177.286 177.300 0.008 0.000 1.244 40 P CA 0.115 63.215 63.100 0.001 0.000 0.793 40 P CB 0.320 32.017 31.700 -0.006 0.000 0.984 41 A N 2.139 124.968 122.820 0.015 0.000 2.520 41 A HA 0.252 4.584 4.320 0.021 0.000 0.235 41 A C -1.938 175.659 177.584 0.022 0.000 1.065 41 A CA -0.740 51.311 52.037 0.023 0.000 0.764 41 A CB -1.588 17.426 19.000 0.024 0.000 1.002 41 A HN 0.408 nan 8.150 nan 0.000 0.502 42 P HA 0.156 nan 4.420 nan 0.000 0.261 42 P C -0.885 176.434 177.300 0.033 0.000 1.203 42 P CA 0.419 63.544 63.100 0.040 0.000 0.767 42 P CB 0.458 32.194 31.700 0.059 0.000 0.785 43 D N 1.926 122.342 120.400 0.027 0.000 2.689 43 D HA 0.471 5.123 4.640 0.021 0.000 0.255 43 D C 0.796 177.120 176.300 0.040 0.000 1.113 43 D CA -0.973 53.045 54.000 0.030 0.000 1.115 43 D CB 0.110 40.924 40.800 0.023 0.000 1.334 43 D HN 0.091 nan 8.370 nan 0.000 0.621 44 A N -0.917 121.930 122.820 0.044 0.000 2.119 44 A HA -0.030 4.302 4.320 0.021 0.000 0.217 44 A C 1.694 179.332 177.584 0.089 0.000 1.153 44 A CA 0.659 52.732 52.037 0.059 0.000 0.692 44 A CB -0.457 18.574 19.000 0.051 0.000 0.799 44 A HN 0.390 nan 8.150 nan 0.000 0.458 45 R N -0.597 119.951 120.500 0.080 0.000 2.334 45 R HA 0.102 4.455 4.340 0.021 0.000 0.216 45 R C 0.527 176.884 176.300 0.096 0.000 0.905 45 R CA -0.187 55.989 56.100 0.126 0.000 1.064 45 R CB -0.025 30.329 30.300 0.090 0.000 1.046 45 R HN 0.455 nan 8.270 nan 0.000 0.508 46 R N 1.524 122.035 120.500 0.019 0.000 2.347 46 R HA 0.178 4.530 4.340 0.021 0.000 0.304 46 R C -0.884 175.320 176.300 -0.160 0.000 1.072 46 R CA 0.094 56.134 56.100 -0.101 0.000 0.980 46 R CB 0.916 31.152 30.300 -0.107 0.000 0.986 46 R HN -0.144 nan 8.270 nan 0.000 0.448 47 V N 6.174 125.888 119.914 -0.334 0.000 2.735 47 V HA 0.439 4.571 4.120 0.021 0.000 0.310 47 V C -1.628 174.161 176.094 -0.509 0.000 1.061 47 V CA -0.729 61.319 62.300 -0.420 0.000 0.913 47 V CB 1.679 32.997 31.823 -0.840 0.000 1.005 47 V HN 0.742 nan 8.190 nan 0.000 0.428 48 Y N 4.429 124.630 120.300 -0.165 0.000 2.330 48 Y HA 0.644 5.206 4.550 0.020 0.000 0.336 48 Y C 0.146 175.995 175.900 -0.086 0.000 1.036 48 Y CA -0.710 57.330 58.100 -0.100 0.000 1.125 48 Y CB 1.975 40.387 38.460 -0.080 0.000 1.194 48 Y HN 0.391 nan 8.280 nan 0.000 0.469 49 V N 4.090 124.059 119.914 0.091 0.000 2.350 49 V HA 0.321 4.454 4.120 0.021 0.000 0.285 49 V C -0.732 175.464 176.094 0.170 0.000 1.014 49 V CA -1.074 61.283 62.300 0.095 0.000 0.831 49 V CB 1.049 32.890 31.823 0.030 0.000 1.000 49 V HN 0.728 nan 8.190 nan 0.000 0.433 50 N N 2.715 121.487 118.700 0.120 0.000 2.438 50 N HA 0.413 5.166 4.740 0.021 0.000 0.282 50 N C -0.796 174.761 175.510 0.079 0.000 1.037 50 N CA -0.487 52.624 53.050 0.101 0.000 0.942 50 N CB 1.386 39.917 38.487 0.073 0.000 1.136 50 N HN 0.685 nan 8.380 nan 0.000 0.481 51 D N 2.483 122.936 120.400 0.089 0.000 2.485 51 D HA 0.324 4.977 4.640 0.021 0.000 0.229 51 D C -2.081 174.217 176.300 -0.003 0.000 1.101 51 D CA -2.321 51.705 54.000 0.043 0.000 0.906 51 D CB 1.144 42.042 40.800 0.165 0.000 1.019 51 D HN 0.264 nan 8.370 nan 0.000 0.516 52 P HA 0.015 nan 4.420 nan 0.000 0.231 52 P C 0.218 177.484 177.300 -0.056 0.000 1.158 52 P CA 0.876 63.934 63.100 -0.070 0.000 0.763 52 P CB 0.017 31.635 31.700 -0.136 0.000 0.805 53 A N -0.618 122.142 122.820 -0.100 0.000 2.745 53 A HA -0.262 4.070 4.320 0.021 0.000 0.296 53 A C 0.364 177.900 177.584 -0.081 0.000 1.500 53 A CA 1.059 53.070 52.037 -0.044 0.000 0.766 53 A CB -2.800 16.269 19.000 0.114 0.000 1.030 53 A HN 0.494 nan 8.150 nan 0.000 0.489 54 H N -3.132 115.827 119.070 -0.186 0.000 2.776 54 H HA -0.244 4.322 4.556 0.017 0.000 0.300 54 H C 0.535 175.735 175.328 -0.213 0.000 1.161 54 H CA 1.707 57.546 56.048 -0.348 0.000 1.147 54 H CB -1.999 27.627 29.762 -0.225 0.000 1.366 54 H HN 1.615 nan 8.280 nan 0.000 0.397 55 F N -4.048 115.959 119.950 0.095 0.000 2.737 55 F HA -0.172 4.368 4.527 0.022 0.000 0.288 55 F C 1.292 177.260 175.800 0.280 0.000 0.708 55 F CA -0.096 58.032 58.000 0.213 0.000 1.483 55 F CB -1.833 37.283 39.000 0.194 0.000 1.745 55 F HN 0.508 nan 8.300 nan 0.000 0.354 56 A N 0.275 123.290 122.820 0.325 0.000 2.407 56 A HA 0.711 5.044 4.320 0.021 0.000 0.248 56 A C 1.439 179.190 177.584 0.278 0.000 1.082 56 A CA 0.305 52.459 52.037 0.195 0.000 0.785 56 A CB 0.618 19.670 19.000 0.086 0.000 1.020 56 A HN 0.930 nan 8.150 nan 0.000 0.489 57 A N 1.417 124.298 122.820 0.102 0.000 2.019 57 A HA 0.262 4.594 4.320 0.021 0.000 0.219 57 A C 1.036 178.738 177.584 0.197 0.000 1.164 57 A CA 1.793 53.865 52.037 0.058 0.000 0.644 57 A CB -0.914 18.036 19.000 -0.082 0.000 0.805 57 A HN 1.955 nan 8.150 nan 0.000 0.449 58 V N -2.695 117.310 119.914 0.153 0.000 2.735 58 V HA 0.786 4.919 4.120 0.021 0.000 0.310 58 V C -0.476 175.697 176.094 0.131 0.000 1.061 58 V CA -0.031 62.353 62.300 0.140 0.000 0.913 58 V CB 1.377 33.261 31.823 0.102 0.000 1.005 58 V HN 0.465 nan 8.190 nan 0.000 0.428 59 T N 1.832 116.451 114.554 0.107 0.000 2.888 59 T HA 0.791 5.153 4.350 0.021 0.000 0.288 59 T C -0.778 173.943 174.700 0.034 0.000 1.063 59 T CA -0.812 61.339 62.100 0.085 0.000 1.010 59 T CB 2.161 71.066 68.868 0.062 0.000 1.214 59 T HN 0.856 nan 8.240 nan 0.000 0.533 60 Q N 0.060 119.858 119.800 -0.003 0.000 2.372 60 Q HA 0.482 4.835 4.340 0.021 0.000 0.273 60 Q C -1.340 174.539 176.000 -0.203 0.000 1.078 60 Q CA -0.755 54.948 55.803 -0.166 0.000 0.806 60 Q CB 3.065 31.610 28.738 -0.322 0.000 1.332 60 Q HN 0.724 nan 8.270 nan 0.000 0.435 61 Q N 1.852 121.476 119.800 -0.294 0.000 2.282 61 Q HA 0.492 4.845 4.340 0.021 0.000 0.260 61 Q C -1.561 174.178 176.000 -0.436 0.000 0.964 61 Q CA -0.512 55.171 55.803 -0.200 0.000 0.880 61 Q CB 0.912 29.607 28.738 -0.072 0.000 1.286 61 Q HN 0.489 nan 8.270 nan 0.000 0.445 62 F N 2.590 122.517 119.950 -0.038 0.000 2.427 62 F HA 0.371 4.898 4.527 -0.001 0.000 0.346 62 F C -0.349 175.374 175.800 -0.129 0.000 1.120 62 F CA -0.805 57.144 58.000 -0.085 0.000 1.033 62 F CB 1.585 40.521 39.000 -0.106 0.000 1.126 62 F HN 0.208 nan 8.300 nan 0.000 0.462 63 V N 5.668 125.542 119.914 -0.067 0.000 2.350 63 V HA 0.407 4.540 4.120 0.021 0.000 0.276 63 V C 0.046 176.002 176.094 -0.230 0.000 1.028 63 V CA -0.555 61.577 62.300 -0.280 0.000 0.860 63 V CB 0.978 32.642 31.823 -0.265 0.000 0.990 63 V HN 0.574 nan 8.190 nan 0.000 0.453 64 I N 3.380 123.764 120.570 -0.310 0.000 2.498 64 I HA 0.347 4.530 4.170 0.021 0.000 0.290 64 I C -0.542 175.459 176.117 -0.194 0.000 1.032 64 I CA -0.581 60.600 61.300 -0.199 0.000 1.073 64 I CB 2.241 40.138 38.000 -0.172 0.000 1.251 64 I HN 0.501 nan 8.210 nan 0.000 0.426 65 D N 4.959 125.290 120.400 -0.114 0.000 2.374 65 D HA 0.145 4.797 4.640 0.021 0.000 0.240 65 D C 1.187 177.475 176.300 -0.020 0.000 1.229 65 D CA 0.039 54.002 54.000 -0.062 0.000 0.895 65 D CB 1.397 42.172 40.800 -0.042 0.000 1.046 65 D HN 0.709 nan 8.370 nan 0.000 0.498 66 G N 3.362 112.181 108.800 0.032 0.000 2.471 66 G HA2 -0.247 3.726 3.960 0.021 0.000 0.219 66 G HA3 -0.247 3.726 3.960 0.021 0.000 0.219 66 G C 1.331 176.289 174.900 0.097 0.000 1.125 66 G CA 0.313 45.501 45.100 0.146 0.000 0.775 66 G HN 0.473 nan 8.290 nan 0.000 0.548 67 E N 1.100 121.331 120.200 0.052 0.000 2.051 67 E HA 0.043 4.405 4.350 0.021 0.000 0.192 67 E C 2.542 179.146 176.600 0.007 0.000 0.991 67 E CA 1.513 57.927 56.400 0.023 0.000 0.799 67 E CB -0.381 29.328 29.700 0.015 0.000 0.748 67 E HN 0.277 nan 8.360 nan 0.000 0.449 68 A N -0.916 121.904 122.820 0.000 0.000 2.115 68 A HA 0.401 4.734 4.320 0.021 0.000 0.211 68 A C 1.502 179.076 177.584 -0.017 0.000 1.169 68 A CA 0.727 52.758 52.037 -0.011 0.000 0.787 68 A CB -0.317 18.674 19.000 -0.015 0.000 0.858 68 A HN 0.445 nan 8.150 nan 0.000 0.474 69 G N -0.263 108.530 108.800 -0.013 0.000 2.324 69 G HA2 -0.234 3.739 3.960 0.021 0.000 0.292 69 G HA3 -0.234 3.739 3.960 0.021 0.000 0.292 69 G C -0.022 174.851 174.900 -0.045 0.000 1.079 69 G CA 0.472 45.555 45.100 -0.028 0.000 1.026 69 G HN 0.745 nan 8.290 nan 0.000 0.506 70 R N 0.015 120.488 120.500 -0.044 0.000 2.561 70 R HA 0.521 4.874 4.340 0.021 0.000 0.297 70 R C 0.117 176.387 176.300 -0.052 0.000 0.969 70 R CA -0.805 55.269 56.100 -0.045 0.000 0.879 70 R CB 1.631 31.910 30.300 -0.034 0.000 1.178 70 R HN 0.138 nan 8.270 nan 0.000 0.445 71 V N 7.250 127.139 119.914 -0.042 0.000 2.425 71 V HA 0.005 4.137 4.120 0.021 0.000 0.276 71 V C 1.614 177.690 176.094 -0.030 0.000 1.017 71 V CA 0.344 62.631 62.300 -0.022 0.000 1.062 71 V CB 0.339 32.181 31.823 0.032 0.000 0.997 71 V HN 0.743 nan 8.190 nan 0.000 0.476 72 I N 1.986 122.524 120.570 -0.053 0.000 3.603 72 I HA 0.608 4.791 4.170 0.021 0.000 0.297 72 I C 0.844 176.932 176.117 -0.048 0.000 1.269 72 I CA 0.577 61.846 61.300 -0.052 0.000 1.361 72 I CB 0.264 38.225 38.000 -0.064 0.000 1.063 72 I HN 0.638 nan 8.210 nan 0.000 0.448 73 G N 0.938 109.705 108.800 -0.055 0.000 2.342 73 G HA2 0.578 4.551 3.960 0.021 0.000 0.297 73 G HA3 0.578 4.551 3.960 0.021 0.000 0.297 73 G C -1.561 173.281 174.900 -0.097 0.000 1.313 73 G CA -0.814 44.247 45.100 -0.065 0.000 0.830 73 G HN 0.045 nan 8.290 nan 0.000 0.506 74 M N -0.048 119.466 119.600 -0.143 0.000 2.569 74 M HA 0.568 5.060 4.480 0.021 0.000 0.279 74 M C -1.411 174.739 176.300 -0.249 0.000 1.253 74 M CA -0.772 54.378 55.300 -0.251 0.000 0.867 74 M CB 2.775 35.184 32.600 -0.317 0.000 1.727 74 M HN 0.317 nan 8.290 nan 0.000 0.467 75 I N 1.271 121.660 120.570 -0.301 0.000 2.499 75 I HA 0.334 4.517 4.170 0.021 0.000 0.288 75 I C -1.116 174.884 176.117 -0.195 0.000 1.048 75 I CA -0.578 60.525 61.300 -0.328 0.000 1.062 75 I CB 2.023 39.676 38.000 -0.577 0.000 1.238 75 I HN 0.570 nan 8.210 nan 0.000 0.426 76 D N 4.170 124.516 120.400 -0.091 0.000 2.304 76 D HA 0.593 5.246 4.640 0.021 0.000 0.247 76 D C 0.341 176.737 176.300 0.161 0.000 1.089 76 D CA 0.317 54.323 54.000 0.010 0.000 0.910 76 D CB 2.238 43.064 40.800 0.043 0.000 1.199 76 D HN 0.795 nan 8.370 nan 0.000 0.426 77 G N -0.468 108.406 108.800 0.124 0.000 2.866 77 G HA2 0.608 4.581 3.960 0.021 0.000 0.289 77 G HA3 0.608 4.581 3.960 0.021 0.000 0.289 77 G C 0.056 175.000 174.900 0.073 0.000 1.396 77 G CA -0.414 44.746 45.100 0.100 0.000 0.848 77 G HN 0.461 nan 8.290 nan 0.000 0.515 78 G N -1.045 107.772 108.800 0.029 0.000 2.975 78 G HA2 0.439 4.412 3.960 0.021 0.000 0.159 78 G HA3 0.439 4.412 3.960 0.021 0.000 0.159 78 G C -0.798 174.213 174.900 0.184 0.000 1.525 78 G CA -0.518 44.661 45.100 0.132 0.000 1.075 78 G HN 0.516 nan 8.290 nan 0.000 0.574 79 F N 1.049 121.029 119.950 0.050 0.000 2.420 79 F HA 0.462 5.000 4.527 0.018 0.000 0.352 79 F C 0.918 176.722 175.800 0.007 0.000 1.108 79 F CA -1.539 56.506 58.000 0.074 0.000 1.162 79 F CB -0.045 39.066 39.000 0.186 0.000 1.118 79 F HN 0.274 nan 8.300 nan 0.000 0.510 80 L N 6.226 127.245 121.223 -0.340 0.000 3.965 80 L HA -0.219 4.134 4.340 0.021 0.000 0.476 80 L C -2.116 174.590 176.870 -0.273 0.000 1.201 80 L CA -0.360 54.248 54.840 -0.386 0.000 0.710 80 L CB -1.576 40.061 42.059 -0.704 0.000 1.509 80 L HN 0.450 nan 8.230 nan 0.000 0.815 81 P HA 0.103 nan 4.420 nan 0.000 0.274 81 P C -0.559 176.644 177.300 -0.162 0.000 1.246 81 P CA -0.311 62.638 63.100 -0.251 0.000 0.795 81 P CB 0.685 32.146 31.700 -0.399 0.000 1.006 82 N N 1.218 119.834 118.700 -0.141 0.000 2.501 82 N HA 0.278 5.031 4.740 0.021 0.000 0.245 82 N C -2.311 173.196 175.510 -0.005 0.000 0.974 82 N CA -1.625 51.388 53.050 -0.061 0.000 0.941 82 N CB 0.687 39.148 38.487 -0.045 0.000 1.122 82 N HN 0.320 nan 8.380 nan 0.000 0.507 83 P HA 0.071 nan 4.420 nan 0.000 0.281 83 P C -0.768 176.483 177.300 -0.082 0.000 1.252 83 P CA -0.294 62.807 63.100 0.001 0.000 0.778 83 P CB 1.131 32.814 31.700 -0.028 0.000 0.895 84 V N 1.705 121.578 119.914 -0.068 0.000 2.864 84 V HA 0.745 4.878 4.120 0.021 0.000 0.314 84 V C -0.647 175.331 176.094 -0.194 0.000 1.073 84 V CA -1.028 61.200 62.300 -0.120 0.000 0.956 84 V CB 2.259 34.062 31.823 -0.032 0.000 1.023 84 V HN 0.255 nan 8.190 nan 0.000 0.435 85 V N 2.612 122.372 119.914 -0.257 0.000 2.569 85 V HA 0.756 4.889 4.120 0.021 0.000 0.301 85 V C 0.564 176.463 176.094 -0.326 0.000 1.044 85 V CA -0.218 61.865 62.300 -0.361 0.000 0.874 85 V CB 1.451 33.000 31.823 -0.457 0.000 1.002 85 V HN 1.441 nan 8.190 nan 0.000 0.424 86 A N 2.454 124.943 122.820 -0.551 0.000 2.520 86 A HA 0.240 4.573 4.320 0.021 0.000 0.245 86 A C 1.084 178.516 177.584 -0.254 0.000 1.072 86 A CA -0.035 51.681 52.037 -0.535 0.000 0.761 86 A CB 0.001 18.344 19.000 -1.095 0.000 1.004 86 A HN 0.871 nan 8.150 nan 0.000 0.499 87 D N 1.037 121.364 120.400 -0.123 0.000 2.263 87 D HA -0.139 4.514 4.640 0.021 0.000 0.208 87 D C 1.117 177.395 176.300 -0.037 0.000 0.971 87 D CA 1.772 55.746 54.000 -0.044 0.000 0.867 87 D CB 0.126 40.926 40.800 0.000 0.000 0.929 87 D HN 0.790 nan 8.370 nan 0.000 0.492 88 D N -1.341 119.026 120.400 -0.056 0.000 2.340 88 D HA 0.095 4.747 4.640 0.021 0.000 0.217 88 D C 1.436 177.723 176.300 -0.022 0.000 1.081 88 D CA 0.745 54.733 54.000 -0.021 0.000 0.842 88 D CB -0.048 40.755 40.800 0.003 0.000 0.934 88 D HN 0.158 nan 8.370 nan 0.000 0.511 89 G N 0.492 109.259 108.800 -0.055 0.000 2.162 89 G HA2 -0.372 3.601 3.960 0.021 0.000 0.260 89 G HA3 -0.372 3.601 3.960 0.021 0.000 0.260 89 G C 1.147 176.042 174.900 -0.008 0.000 0.976 89 G CA 0.917 46.004 45.100 -0.021 0.000 0.655 89 G HN 0.649 nan 8.290 nan 0.000 0.533 90 S N -0.754 114.928 115.700 -0.030 0.000 2.446 90 S HA 0.558 5.041 4.470 0.021 0.000 0.225 90 S C 0.642 175.370 174.600 0.214 0.000 1.016 90 S CA 1.089 59.345 58.200 0.094 0.000 0.943 90 S CB -0.151 63.153 63.200 0.172 0.000 0.786 90 S HN 1.855 nan 8.310 nan 0.000 0.508 91 F N -0.076 119.899 119.950 0.042 0.000 2.741 91 F HA 0.738 5.277 4.527 0.020 0.000 0.311 91 F C -1.404 174.408 175.800 0.021 0.000 1.149 91 F CA -1.877 56.149 58.000 0.044 0.000 0.930 91 F CB 1.042 40.064 39.000 0.035 0.000 1.312 91 F HN 0.071 nan 8.300 nan 0.000 0.450 92 I N 0.970 121.683 120.570 0.239 0.000 2.846 92 I HA 0.996 5.179 4.170 0.021 0.000 0.307 92 I C -1.288 175.074 176.117 0.409 0.000 1.053 92 I CA -0.975 60.391 61.300 0.109 0.000 1.050 92 I CB 1.387 39.286 38.000 -0.167 0.000 1.239 92 I HN 1.243 nan 8.210 nan 0.000 0.439 93 A N 4.121 127.105 122.820 0.273 0.000 2.587 93 A HA 0.830 5.163 4.320 0.021 0.000 0.293 93 A C -1.323 176.388 177.584 0.210 0.000 1.087 93 A CA -0.579 51.622 52.037 0.273 0.000 0.692 93 A CB 1.538 20.707 19.000 0.281 0.000 1.291 93 A HN 1.139 nan 8.150 nan 0.000 0.407 94 H N -0.926 118.262 119.070 0.196 0.000 2.985 94 H HA 0.854 5.422 4.556 0.019 0.000 0.360 94 H C -0.529 174.755 175.328 -0.073 0.000 1.221 94 H CA -0.848 55.230 56.048 0.051 0.000 1.121 94 H CB 2.023 31.811 29.762 0.043 0.000 1.854 94 H HN 0.971 nan 8.280 nan 0.000 0.551 95 A N 1.486 124.286 122.820 -0.033 0.000 2.304 95 A HA 0.554 4.887 4.320 0.021 0.000 0.323 95 A C -0.426 176.877 177.584 -0.468 0.000 1.195 95 A CA -0.385 51.492 52.037 -0.267 0.000 0.826 95 A CB 1.398 20.250 19.000 -0.248 0.000 1.184 95 A HN 0.652 nan 8.150 nan 0.000 0.496 96 S N 0.494 115.748 115.700 -0.743 0.000 2.618 96 S HA 0.836 5.318 4.470 0.021 0.000 0.277 96 S C -0.774 173.454 174.600 -0.620 0.000 1.138 96 S CA -0.332 57.407 58.200 -0.768 0.000 0.844 96 S CB 1.795 64.392 63.200 -1.006 0.000 1.127 96 S HN 0.818 nan 8.310 nan 0.000 0.474 97 T N 1.994 116.411 114.554 -0.229 0.000 2.881 97 T HA 0.670 5.032 4.350 0.021 0.000 0.290 97 T C -0.640 174.094 174.700 0.058 0.000 1.000 97 T CA -0.525 61.533 62.100 -0.070 0.000 0.978 97 T CB 1.260 70.132 68.868 0.007 0.000 0.997 97 T HN 0.961 nan 8.240 nan 0.000 0.443 98 V N 0.203 120.076 119.914 -0.069 0.000 3.126 98 V HA 0.945 5.078 4.120 0.021 0.000 0.314 98 V C -1.557 174.234 176.094 -0.506 0.000 1.138 98 V CA -1.153 61.098 62.300 -0.082 0.000 1.034 98 V CB 1.821 33.661 31.823 0.027 0.000 1.075 98 V HN 0.746 nan 8.190 nan 0.000 0.442 99 F N -0.066 119.893 119.950 0.015 0.000 2.599 99 F HA 0.604 5.142 4.527 0.019 0.000 0.311 99 F C 1.377 177.165 175.800 -0.020 0.000 1.076 99 F CA -0.074 57.918 58.000 -0.013 0.000 0.937 99 F CB 2.548 41.523 39.000 -0.042 0.000 1.282 99 F HN 0.669 nan 8.300 nan 0.000 0.460 100 S N 0.207 115.983 115.700 0.127 0.000 2.481 100 S HA 0.078 4.561 4.470 0.021 0.000 0.231 100 S C 0.882 175.517 174.600 0.057 0.000 0.996 100 S CA 0.637 58.870 58.200 0.056 0.000 0.942 100 S CB -0.079 63.138 63.200 0.029 0.000 0.768 100 S HN 0.475 nan 8.310 nan 0.000 0.520 101 R N 0.477 121.027 120.500 0.082 0.000 2.738 101 R HA 0.502 4.855 4.340 0.021 0.000 0.280 101 R C -0.043 176.272 176.300 0.026 0.000 1.456 101 R CA -0.246 55.877 56.100 0.039 0.000 1.612 101 R CB -0.892 29.417 30.300 0.016 0.000 1.286 101 R HN 0.378 nan 8.270 nan 0.000 0.660 102 I N -0.539 120.060 120.570 0.049 0.000 4.856 102 I HA -0.490 3.692 4.170 0.021 0.000 0.039 102 I C 1.192 177.305 176.117 -0.007 0.000 0.634 102 I CA 2.494 63.809 61.300 0.025 0.000 0.417 102 I CB -1.232 36.752 38.000 -0.026 0.000 0.446 102 I HN 0.391 nan 8.210 nan 0.000 0.151 103 A N 0.867 123.588 122.820 -0.164 0.000 2.508 103 A HA 0.574 4.907 4.320 0.021 0.000 0.250 103 A C 0.648 177.860 177.584 -0.620 0.000 1.208 103 A CA 0.543 52.285 52.037 -0.491 0.000 0.960 103 A CB 0.035 18.774 19.000 -0.435 0.000 1.099 103 A HN 0.622 nan 8.150 nan 0.000 0.542 104 R N -2.820 117.515 120.500 -0.274 0.000 2.922 104 R HA 0.806 5.159 4.340 0.021 0.000 0.256 104 R C 0.567 176.900 176.300 0.055 0.000 1.138 104 R CA -0.200 55.804 56.100 -0.161 0.000 0.995 104 R CB 0.281 30.507 30.300 -0.123 0.000 1.226 104 R HN 1.174 nan 8.270 nan 0.000 0.481 105 G N 0.389 109.235 108.800 0.078 0.000 2.545 105 G HA2 -0.248 3.725 3.960 0.021 0.000 0.216 105 G HA3 -0.248 3.725 3.960 0.021 0.000 0.216 105 G C -0.996 173.999 174.900 0.159 0.000 1.314 105 G CA 0.024 45.181 45.100 0.094 0.000 0.906 105 G HN 1.022 nan 8.290 nan 0.000 0.563 106 E N 0.258 120.515 120.200 0.094 0.000 2.376 106 E HA 0.375 4.738 4.350 0.021 0.000 0.266 106 E C 0.698 177.306 176.600 0.013 0.000 1.009 106 E CA -0.213 56.220 56.400 0.054 0.000 0.902 106 E CB 0.391 30.094 29.700 0.005 0.000 0.972 106 E HN 0.674 nan 8.360 nan 0.000 0.439 107 R N 2.936 123.398 120.500 -0.063 0.000 2.368 107 R HA 0.276 4.629 4.340 0.021 0.000 0.302 107 R C -1.176 174.956 176.300 -0.280 0.000 1.002 107 R CA -0.316 55.551 56.100 -0.388 0.000 0.929 107 R CB 1.389 31.527 30.300 -0.270 0.000 1.073 107 R HN 0.485 nan 8.270 nan 0.000 0.464 108 T N 3.824 118.185 114.554 -0.323 0.000 2.840 108 T HA 0.243 4.606 4.350 0.021 0.000 0.287 108 T C -1.371 173.282 174.700 -0.077 0.000 0.991 108 T CA -0.814 61.192 62.100 -0.157 0.000 0.964 108 T CB 1.279 70.075 68.868 -0.120 0.000 0.954 108 T HN 0.539 nan 8.240 nan 0.000 0.438 109 D N 2.670 123.017 120.400 -0.089 0.000 2.175 109 D HA 0.569 5.222 4.640 0.021 0.000 0.248 109 D C -0.423 175.865 176.300 -0.019 0.000 1.047 109 D CA 0.002 53.930 54.000 -0.121 0.000 0.883 109 D CB 1.103 41.753 40.800 -0.249 0.000 1.180 109 D HN 0.615 nan 8.370 nan 0.000 0.438 110 Y N -2.092 118.090 120.300 -0.197 0.000 2.656 110 Y HA 0.629 5.190 4.550 0.019 0.000 0.334 110 Y C -1.680 174.156 175.900 -0.107 0.000 1.179 110 Y CA -1.350 56.667 58.100 -0.138 0.000 1.050 110 Y CB 0.660 39.062 38.460 -0.097 0.000 1.308 110 Y HN 0.082 nan 8.280 nan 0.000 0.456 111 V N 2.298 122.200 119.914 -0.020 0.000 2.417 111 V HA 0.394 4.527 4.120 0.021 0.000 0.291 111 V C -0.541 175.595 176.094 0.069 0.000 1.024 111 V CA -0.696 61.587 62.300 -0.030 0.000 0.861 111 V CB 1.406 33.232 31.823 0.006 0.000 0.985 111 V HN 0.820 nan 8.190 nan 0.000 0.436 112 E N 2.890 123.135 120.200 0.075 0.000 2.204 112 E HA 0.652 5.014 4.350 0.021 0.000 0.276 112 E C -1.322 175.041 176.600 -0.395 0.000 0.974 112 E CA -0.550 55.738 56.400 -0.187 0.000 0.815 112 E CB 2.485 32.031 29.700 -0.257 0.000 1.119 112 E HN 0.441 nan 8.360 nan 0.000 0.393 113 V N 3.469 123.054 119.914 -0.548 0.000 2.628 113 V HA 0.488 4.620 4.120 0.021 0.000 0.306 113 V C -0.908 174.822 176.094 -0.607 0.000 1.045 113 V CA -0.742 61.324 62.300 -0.391 0.000 0.905 113 V CB 0.959 32.608 31.823 -0.290 0.000 0.997 113 V HN 0.498 nan 8.190 nan 0.000 0.436 114 F N 0.913 120.877 119.950 0.023 0.000 2.551 114 F HA 0.397 4.939 4.527 0.025 0.000 0.316 114 F C 0.263 176.108 175.800 0.075 0.000 1.089 114 F CA -0.927 57.086 58.000 0.020 0.000 0.915 114 F CB 1.277 40.266 39.000 -0.020 0.000 1.186 114 F HN 0.446 nan 8.300 nan 0.000 0.456 115 D N 4.877 125.414 120.400 0.228 0.000 2.451 115 D HA 0.019 4.672 4.640 0.021 0.000 0.254 115 D C -1.589 174.821 176.300 0.182 0.000 1.204 115 D CA -0.978 53.130 54.000 0.180 0.000 0.896 115 D CB 1.356 42.228 40.800 0.120 0.000 1.136 115 D HN 0.232 nan 8.370 nan 0.000 0.499 116 P HA -0.071 nan 4.420 nan 0.000 0.245 116 P C 1.075 178.435 177.300 0.100 0.000 1.212 116 P CA 0.396 63.582 63.100 0.143 0.000 0.774 116 P CB 0.266 32.047 31.700 0.136 0.000 0.999 117 V N -2.918 117.046 119.914 0.084 0.000 3.359 117 V HA 0.082 4.215 4.120 0.021 0.000 0.245 117 V C 2.127 178.250 176.094 0.049 0.000 1.247 117 V CA 1.292 63.625 62.300 0.055 0.000 1.145 117 V CB -0.808 31.042 31.823 0.045 0.000 0.906 117 V HN 0.107 nan 8.190 nan 0.000 0.464 118 T N -1.605 112.986 114.554 0.062 0.000 3.067 118 T HA 0.211 4.574 4.350 0.021 0.000 0.257 118 T C 1.368 176.107 174.700 0.064 0.000 1.105 118 T CA 0.820 62.953 62.100 0.055 0.000 1.104 118 T CB -0.323 68.580 68.868 0.057 0.000 0.925 118 T HN 0.632 nan 8.240 nan 0.000 0.498 119 L N -0.788 120.487 121.223 0.088 0.000 4.813 119 L HA -0.153 4.200 4.340 0.021 0.000 0.434 119 L C 0.011 177.003 176.870 0.204 0.000 1.106 119 L CA 0.123 55.022 54.840 0.098 0.000 0.991 119 L CB -2.137 39.920 42.059 -0.004 0.000 2.005 119 L HN 0.403 nan 8.230 nan 0.000 0.817 120 L N 2.247 123.575 121.223 0.176 0.000 2.380 120 L HA 0.284 4.637 4.340 0.021 0.000 0.273 120 L C -1.433 175.554 176.870 0.195 0.000 1.138 120 L CA -1.527 53.414 54.840 0.170 0.000 0.832 120 L CB 0.278 42.389 42.059 0.086 0.000 1.124 120 L HN -0.191 nan 8.230 nan 0.000 0.454 121 P HA 0.023 nan 4.420 nan 0.000 0.271 121 P C 0.287 177.503 177.300 -0.140 0.000 1.233 121 P CA -0.153 62.837 63.100 -0.184 0.000 0.764 121 P CB 0.830 32.421 31.700 -0.182 0.000 0.825 122 T N 0.167 114.614 114.554 -0.179 0.000 3.022 122 T HA 0.448 4.810 4.350 0.021 0.000 0.250 122 T C 0.616 175.232 174.700 -0.139 0.000 1.060 122 T CA -0.079 61.951 62.100 -0.115 0.000 1.013 122 T CB 0.269 69.090 68.868 -0.078 0.000 0.982 122 T HN 0.509 nan 8.240 nan 0.000 0.508 123 A N 0.821 123.522 122.820 -0.198 0.000 2.455 123 A HA 0.638 4.970 4.320 0.021 0.000 0.300 123 A C -1.855 175.634 177.584 -0.159 0.000 1.040 123 A CA -0.701 51.240 52.037 -0.159 0.000 0.697 123 A CB 1.697 20.601 19.000 -0.161 0.000 1.265 123 A HN 0.165 nan 8.150 nan 0.000 0.407 124 D N 2.370 122.718 120.400 -0.088 0.000 2.473 124 D HA 0.533 5.185 4.640 0.021 0.000 0.253 124 D C -1.391 174.910 176.300 0.002 0.000 1.233 124 D CA 0.028 54.006 54.000 -0.037 0.000 0.908 124 D CB 0.874 41.634 40.800 -0.066 0.000 1.170 124 D HN 0.427 nan 8.370 nan 0.000 0.558 125 I N 2.937 123.540 120.570 0.055 0.000 2.439 125 I HA 0.219 4.402 4.170 0.021 0.000 0.283 125 I C 0.271 176.440 176.117 0.086 0.000 1.023 125 I CA -0.763 60.572 61.300 0.059 0.000 1.100 125 I CB 2.022 40.059 38.000 0.062 0.000 1.238 125 I HN 0.229 nan 8.210 nan 0.000 0.445 126 E N 7.050 127.281 120.200 0.052 0.000 2.313 126 E HA 0.405 4.768 4.350 0.021 0.000 0.276 126 E C -1.154 175.415 176.600 -0.052 0.000 1.031 126 E CA -0.606 55.807 56.400 0.021 0.000 0.857 126 E CB 1.054 30.742 29.700 -0.020 0.000 1.040 126 E HN 0.523 nan 8.360 nan 0.000 0.408 127 L N 7.350 128.492 121.223 -0.134 0.000 2.265 127 L HA 0.394 4.746 4.340 0.021 0.000 0.288 127 L C -1.901 174.744 176.870 -0.375 0.000 1.058 127 L CA -2.112 52.528 54.840 -0.333 0.000 0.809 127 L CB 0.931 42.782 42.059 -0.346 0.000 1.179 127 L HN 0.459 nan 8.230 nan 0.000 0.429 128 P HA 0.061 nan 4.420 nan 0.000 0.275 128 P C -0.531 176.616 177.300 -0.255 0.000 1.228 128 P CA -0.010 62.887 63.100 -0.340 0.000 0.786 128 P CB 0.927 32.424 31.700 -0.340 0.000 0.927 129 D N 1.074 121.384 120.400 -0.150 0.000 2.945 129 D HA -0.210 4.443 4.640 0.021 0.000 0.225 129 D C 0.352 176.606 176.300 -0.078 0.000 1.158 129 D CA 1.531 55.475 54.000 -0.093 0.000 0.805 129 D CB -1.937 38.820 40.800 -0.072 0.000 1.098 129 D HN 0.743 nan 8.370 nan 0.000 0.426 130 A N -1.141 121.617 122.820 -0.104 0.000 2.519 130 A HA -0.172 4.160 4.320 0.021 0.000 0.297 130 A C -0.865 176.696 177.584 -0.039 0.000 1.472 130 A CA 0.947 52.935 52.037 -0.081 0.000 0.739 130 A CB -0.990 17.985 19.000 -0.042 0.000 1.096 130 A HN 0.330 nan 8.150 nan 0.000 0.414 131 P HA 0.040 nan 4.420 nan 0.000 0.255 131 P C 0.444 177.834 177.300 0.149 0.000 1.248 131 P CA 0.142 63.291 63.100 0.081 0.000 0.807 131 P CB 0.166 31.990 31.700 0.206 0.000 1.150 132 R N 0.132 120.630 120.500 -0.003 0.000 2.643 132 R HA 0.220 4.573 4.340 0.021 0.000 0.270 132 R C 0.038 176.463 176.300 0.207 0.000 1.061 132 R CA -0.506 55.615 56.100 0.034 0.000 1.107 132 R CB 0.144 30.347 30.300 -0.162 0.000 0.999 132 R HN 0.007 nan 8.270 nan 0.000 0.460 133 F N 3.968 123.962 119.950 0.073 0.000 2.444 133 F HA 0.184 4.725 4.527 0.023 0.000 0.360 133 F C -0.383 175.398 175.800 -0.032 0.000 1.106 133 F CA -1.185 56.858 58.000 0.073 0.000 1.170 133 F CB 0.219 39.322 39.000 0.172 0.000 1.113 133 F HN 0.286 nan 8.300 nan 0.000 0.521 134 L N 8.106 129.324 121.223 -0.008 0.000 2.312 134 L HA 0.472 4.825 4.340 0.021 0.000 0.287 134 L C -0.283 176.202 176.870 -0.641 0.000 1.091 134 L CA -0.519 54.132 54.840 -0.314 0.000 0.846 134 L CB 0.559 42.555 42.059 -0.105 0.000 1.219 134 L HN 0.446 nan 8.230 nan 0.000 0.439 135 V N 2.280 121.712 119.914 -0.804 0.000 3.012 135 V HA 0.704 4.837 4.120 0.021 0.000 0.307 135 V C 0.397 176.181 176.094 -0.517 0.000 1.166 135 V CA -0.433 61.345 62.300 -0.870 0.000 0.974 135 V CB 2.296 33.206 31.823 -1.521 0.000 1.040 135 V HN 0.686 nan 8.190 nan 0.000 0.428 136 G N 2.675 111.380 108.800 -0.158 0.000 2.474 136 G HA2 0.275 4.247 3.960 0.021 0.000 0.233 136 G HA3 0.275 4.247 3.960 0.021 0.000 0.233 136 G C 0.133 175.102 174.900 0.115 0.000 1.278 136 G CA 0.338 45.584 45.100 0.244 0.000 0.861 136 G HN 0.965 nan 8.290 nan 0.000 0.567 137 T N 2.541 117.317 114.554 0.370 0.000 2.751 137 T HA 0.179 4.542 4.350 0.021 0.000 0.290 137 T C -0.764 174.185 174.700 0.416 0.000 0.919 137 T CA 0.496 62.743 62.100 0.245 0.000 1.136 137 T CB -0.097 68.894 68.868 0.204 0.000 0.875 137 T HN 0.300 nan 8.240 nan 0.000 0.532 138 Y N 4.114 124.443 120.300 0.048 0.000 2.417 138 Y HA 0.327 4.890 4.550 0.021 0.000 0.336 138 Y C -1.751 174.115 175.900 -0.057 0.000 0.961 138 Y CA -3.699 54.319 58.100 -0.135 0.000 1.215 138 Y CB 0.631 38.972 38.460 -0.198 0.000 1.120 138 Y HN 0.465 nan 8.280 nan 0.000 0.499 139 P HA -0.201 nan 4.420 nan 0.000 0.218 139 P C 0.499 177.562 177.300 -0.394 0.000 1.150 139 P CA 1.948 64.921 63.100 -0.211 0.000 0.841 139 P CB 0.096 31.600 31.700 -0.327 0.000 0.784 140 W N -2.476 118.904 121.300 0.133 0.000 3.388 140 W HA 0.209 4.883 4.660 0.024 0.000 0.324 140 W C 1.450 177.947 176.519 -0.038 0.000 1.250 140 W CA -0.255 57.107 57.345 0.028 0.000 1.809 140 W CB -0.314 29.112 29.460 -0.056 0.000 1.083 140 W HN -0.143 nan 8.180 nan 0.000 0.685 141 M N -0.199 119.473 119.600 0.120 0.000 2.561 141 M HA 0.161 4.653 4.480 0.021 0.000 0.238 141 M C -0.076 176.308 176.300 0.141 0.000 1.131 141 M CA 1.008 56.378 55.300 0.118 0.000 1.046 141 M CB -0.789 31.909 32.600 0.164 0.000 1.532 141 M HN -0.327 nan 8.290 nan 0.000 0.497 142 T N -0.367 114.231 114.554 0.074 0.000 3.193 142 T HA 0.445 4.808 4.350 0.021 0.000 0.332 142 T C -0.845 173.868 174.700 0.021 0.000 1.208 142 T CA -0.550 61.601 62.100 0.085 0.000 1.080 142 T CB 2.104 71.028 68.868 0.094 0.000 1.180 142 T HN -0.019 nan 8.240 nan 0.000 0.469 143 S N 2.067 117.809 115.700 0.071 0.000 2.537 143 S HA 0.617 5.100 4.470 0.021 0.000 0.270 143 S C -0.935 173.759 174.600 0.156 0.000 1.142 143 S CA -0.900 57.378 58.200 0.129 0.000 0.870 143 S CB 1.185 64.553 63.200 0.280 0.000 1.112 143 S HN 0.570 nan 8.310 nan 0.000 0.466 144 L N 2.379 123.722 121.223 0.200 0.000 2.375 144 L HA 0.486 4.839 4.340 0.021 0.000 0.271 144 L C 0.993 178.021 176.870 0.262 0.000 1.107 144 L CA -0.726 54.249 54.840 0.224 0.000 0.806 144 L CB 0.914 43.099 42.059 0.211 0.000 1.146 144 L HN 0.782 nan 8.230 nan 0.000 0.447 145 T N -1.273 113.428 114.554 0.245 0.000 2.868 145 T HA 0.179 4.542 4.350 0.021 0.000 0.292 145 T C -1.931 172.901 174.700 0.219 0.000 1.028 145 T CA -1.595 60.656 62.100 0.252 0.000 1.059 145 T CB 1.017 70.029 68.868 0.241 0.000 0.991 145 T HN 0.365 nan 8.240 nan 0.000 0.531 146 P HA -0.094 nan 4.420 nan 0.000 0.219 146 P C 1.005 178.383 177.300 0.131 0.000 1.146 146 P CA 0.982 64.176 63.100 0.156 0.000 0.808 146 P CB -0.071 31.712 31.700 0.138 0.000 0.779 147 D N -1.872 118.608 120.400 0.134 0.000 2.349 147 D HA 0.048 4.701 4.640 0.021 0.000 0.224 147 D C 1.488 177.884 176.300 0.160 0.000 1.029 147 D CA 0.637 54.710 54.000 0.122 0.000 0.879 147 D CB -1.216 39.643 40.800 0.099 0.000 0.906 147 D HN 0.177 nan 8.370 nan 0.000 0.528 148 G N 1.026 109.948 108.800 0.204 0.000 2.200 148 G HA2 -0.420 3.552 3.960 0.021 0.000 0.268 148 G HA3 -0.420 3.552 3.960 0.021 0.000 0.268 148 G C 1.069 176.153 174.900 0.307 0.000 0.986 148 G CA 0.816 46.114 45.100 0.329 0.000 0.677 148 G HN 0.482 nan 8.290 nan 0.000 0.532 149 K N -0.550 119.961 120.400 0.185 0.000 2.356 149 K HA 0.138 4.471 4.320 0.021 0.000 0.195 149 K C 0.460 177.119 176.600 0.097 0.000 1.037 149 K CA 0.986 57.337 56.287 0.107 0.000 1.014 149 K CB 0.371 32.920 32.500 0.081 0.000 0.815 149 K HN 0.367 nan 8.250 nan 0.000 0.507 150 T N 0.887 115.529 114.554 0.146 0.000 2.886 150 T HA 0.369 4.731 4.350 0.021 0.000 0.292 150 T C -1.283 173.511 174.700 0.156 0.000 1.012 150 T CA -0.669 61.517 62.100 0.144 0.000 0.982 150 T CB 2.083 71.073 68.868 0.203 0.000 1.018 150 T HN 0.011 nan 8.240 nan 0.000 0.451 151 L N 4.066 125.366 121.223 0.128 0.000 2.307 151 L HA 0.702 5.055 4.340 0.021 0.000 0.284 151 L C -1.474 175.449 176.870 0.088 0.000 1.023 151 L CA -0.804 54.119 54.840 0.139 0.000 0.810 151 L CB 0.567 42.724 42.059 0.162 0.000 1.231 151 L HN 0.571 nan 8.230 nan 0.000 0.423 152 L N 5.816 127.049 121.223 0.018 0.000 2.322 152 L HA 0.581 4.933 4.340 0.021 0.000 0.281 152 L C -0.766 176.063 176.870 -0.068 0.000 1.014 152 L CA -0.627 54.103 54.840 -0.183 0.000 0.815 152 L CB 1.419 43.222 42.059 -0.425 0.000 1.247 152 L HN 0.589 nan 8.230 nan 0.000 0.421 153 F N 0.955 120.858 119.950 -0.078 0.000 2.588 153 F HA 0.556 5.096 4.527 0.023 0.000 0.314 153 F C -1.030 174.794 175.800 0.040 0.000 1.069 153 F CA -1.353 56.646 58.000 -0.003 0.000 0.931 153 F CB 0.949 39.961 39.000 0.020 0.000 1.260 153 F HN 0.250 nan 8.300 nan 0.000 0.465 154 Y N 2.511 122.866 120.300 0.092 0.000 2.304 154 Y HA 0.366 4.928 4.550 0.020 0.000 0.328 154 Y C -0.326 175.700 175.900 0.209 0.000 1.123 154 Y CA -0.508 57.616 58.100 0.039 0.000 1.218 154 Y CB 1.114 39.627 38.460 0.089 0.000 1.207 154 Y HN 0.844 nan 8.280 nan 0.000 0.495 155 Q N 5.885 125.316 119.800 -0.615 0.000 2.316 155 Q HA 0.224 4.576 4.340 0.021 0.000 0.264 155 Q C -0.784 174.595 176.000 -1.034 0.000 0.987 155 Q CA -0.528 54.993 55.803 -0.470 0.000 0.852 155 Q CB 1.006 29.610 28.738 -0.223 0.000 1.287 155 Q HN 0.882 nan 8.270 nan 0.000 0.448 156 F N 2.532 121.945 119.950 -0.895 0.000 2.343 156 F HA 0.313 4.853 4.527 0.022 0.000 0.286 156 F C 0.316 175.889 175.800 -0.377 0.000 1.057 156 F CA 0.297 57.800 58.000 -0.829 0.000 1.365 156 F CB 0.732 38.970 39.000 -1.271 0.000 1.114 156 F HN 0.464 nan 8.300 nan 0.000 0.545 157 S N 0.497 116.023 115.700 -0.291 0.000 2.536 157 S HA 0.449 4.932 4.470 0.021 0.000 0.298 157 S C -1.907 172.619 174.600 -0.123 0.000 1.083 157 S CA -1.453 56.585 58.200 -0.271 0.000 0.995 157 S CB 1.400 64.555 63.200 -0.075 0.000 1.058 157 S HN 0.076 nan 8.310 nan 0.000 0.488 158 P HA 0.297 nan 4.420 nan 0.000 0.237 158 P C -0.158 177.027 177.300 -0.192 0.000 1.178 158 P CA 0.316 63.335 63.100 -0.136 0.000 0.766 158 P CB 0.050 31.705 31.700 -0.076 0.000 0.876 159 A N -0.215 122.469 122.820 -0.227 0.000 2.605 159 A HA 0.589 4.922 4.320 0.021 0.000 0.294 159 A C -3.107 174.314 177.584 -0.272 0.000 1.062 159 A CA -1.512 50.391 52.037 -0.223 0.000 0.682 159 A CB 0.704 19.623 19.000 -0.136 0.000 1.278 159 A HN -0.234 nan 8.150 nan 0.000 0.410 160 P HA 0.424 nan 4.420 nan 0.000 0.264 160 P C -0.284 176.897 177.300 -0.198 0.000 1.193 160 P CA 0.662 63.608 63.100 -0.257 0.000 0.763 160 P CB 1.039 32.669 31.700 -0.117 0.000 0.810 161 A N 2.852 125.505 122.820 -0.278 0.000 2.597 161 A HA 0.586 4.919 4.320 0.021 0.000 0.292 161 A C -1.613 175.829 177.584 -0.236 0.000 1.057 161 A CA -0.518 51.402 52.037 -0.195 0.000 0.674 161 A CB 1.319 20.212 19.000 -0.178 0.000 1.278 161 A HN 0.257 nan 8.150 nan 0.000 0.416 162 V N 0.846 120.632 119.914 -0.214 0.000 2.577 162 V HA 0.682 4.815 4.120 0.021 0.000 0.303 162 V C 0.720 176.488 176.094 -0.544 0.000 1.042 162 V CA -0.008 62.075 62.300 -0.362 0.000 0.872 162 V CB 1.871 33.537 31.823 -0.262 0.000 0.998 162 V HN 1.492 nan 8.190 nan 0.000 0.423 163 G N 3.181 111.354 108.800 -1.045 0.000 2.372 163 G HA2 0.546 4.519 3.960 0.021 0.000 0.283 163 G HA3 0.546 4.519 3.960 0.021 0.000 0.283 163 G C -0.732 173.786 174.900 -0.636 0.000 1.177 163 G CA -0.319 44.217 45.100 -0.941 0.000 0.842 163 G HN 0.585 nan 8.290 nan 0.000 0.503 164 V N 2.401 122.051 119.914 -0.441 0.000 2.347 164 V HA 0.393 4.525 4.120 0.021 0.000 0.280 164 V C -0.198 175.749 176.094 -0.244 0.000 1.021 164 V CA -0.675 61.418 62.300 -0.345 0.000 0.847 164 V CB 1.337 32.934 31.823 -0.376 0.000 0.990 164 V HN 0.491 nan 8.190 nan 0.000 0.444 165 V N 3.385 123.281 119.914 -0.029 0.000 2.407 165 V HA 0.338 4.471 4.120 0.021 0.000 0.291 165 V C -0.275 175.841 176.094 0.036 0.000 1.018 165 V CA -0.579 61.757 62.300 0.059 0.000 0.842 165 V CB 1.863 33.812 31.823 0.210 0.000 0.996 165 V HN 0.888 nan 8.190 nan 0.000 0.426 166 D N 4.314 124.720 120.400 0.009 0.000 2.359 166 D HA 0.192 4.844 4.640 0.021 0.000 0.250 166 D C 1.057 177.356 176.300 -0.002 0.000 1.264 166 D CA 0.115 54.123 54.000 0.013 0.000 0.911 166 D CB 0.885 41.687 40.800 0.003 0.000 1.056 166 D HN 0.470 nan 8.370 nan 0.000 0.499 167 L N 2.596 123.806 121.223 -0.022 0.000 2.156 167 L HA -0.049 4.304 4.340 0.021 0.000 0.208 167 L C 2.180 178.980 176.870 -0.116 0.000 1.095 167 L CA 0.669 55.449 54.840 -0.100 0.000 0.770 167 L CB -0.219 41.727 42.059 -0.188 0.000 0.914 167 L HN 0.469 nan 8.230 nan 0.000 0.439 168 E N 0.710 120.869 120.200 -0.068 0.000 2.047 168 E HA -0.153 4.210 4.350 0.021 0.000 0.191 168 E C 2.071 178.645 176.600 -0.043 0.000 0.987 168 E CA 1.135 57.500 56.400 -0.057 0.000 0.799 168 E CB -0.074 29.612 29.700 -0.023 0.000 0.752 168 E HN 0.419 nan 8.360 nan 0.000 0.449 169 G N -0.160 108.625 108.800 -0.025 0.000 2.985 169 G HA2 -0.080 3.893 3.960 0.021 0.000 0.209 169 G HA3 -0.080 3.893 3.960 0.021 0.000 0.209 169 G C -0.039 174.851 174.900 -0.018 0.000 1.165 169 G CA 0.028 45.118 45.100 -0.017 0.000 0.776 169 G HN 0.180 nan 8.290 nan 0.000 0.541 170 K N -1.039 119.344 120.400 -0.029 0.000 3.244 170 K HA -0.114 4.219 4.320 0.021 0.000 0.270 170 K C -0.092 176.514 176.600 0.009 0.000 1.016 170 K CA 0.276 56.547 56.287 -0.027 0.000 0.754 170 K CB -1.692 30.783 32.500 -0.041 0.000 1.326 170 K HN 0.625 nan 8.250 nan 0.000 0.465 171 A N 0.698 123.537 122.820 0.030 0.000 2.549 171 A HA 0.652 4.984 4.320 0.021 0.000 0.297 171 A C -0.921 176.731 177.584 0.115 0.000 1.061 171 A CA -0.830 51.250 52.037 0.072 0.000 0.690 171 A CB 0.853 19.883 19.000 0.051 0.000 1.287 171 A HN 0.277 nan 8.150 nan 0.000 0.402 172 F N 2.307 122.277 119.950 0.034 0.000 2.495 172 F HA 0.385 4.924 4.527 0.021 0.000 0.365 172 F C 0.975 176.803 175.800 0.047 0.000 1.090 172 F CA 0.207 58.241 58.000 0.057 0.000 1.235 172 F CB 0.814 39.853 39.000 0.065 0.000 1.119 172 F HN 0.583 nan 8.300 nan 0.000 0.562 173 K N 5.302 125.284 120.400 -0.697 0.000 2.107 173 K HA 0.182 4.514 4.320 0.021 0.000 0.211 173 K C 0.057 176.211 176.600 -0.742 0.000 1.024 173 K CA 0.781 56.757 56.287 -0.517 0.000 0.953 173 K CB -0.190 32.131 32.500 -0.298 0.000 0.831 173 K HN 0.837 nan 8.250 nan 0.000 0.454 174 R N -1.259 118.608 120.500 -1.056 0.000 2.752 174 R HA 0.360 4.713 4.340 0.021 0.000 0.277 174 R C -1.067 175.036 176.300 -0.328 0.000 1.024 174 R CA -0.783 54.994 56.100 -0.538 0.000 0.866 174 R CB 0.398 30.586 30.300 -0.187 0.000 1.278 174 R HN -0.180 nan 8.270 nan 0.000 0.473 175 M N 1.966 121.584 119.600 0.030 0.000 2.264 175 M HA 0.413 4.905 4.480 0.021 0.000 0.352 175 M C -0.641 175.614 176.300 -0.076 0.000 1.173 175 M CA -0.780 54.521 55.300 0.001 0.000 1.075 175 M CB 0.931 33.581 32.600 0.083 0.000 1.621 175 M HN 0.512 nan 8.290 nan 0.000 0.457 176 L N 3.281 124.428 121.223 -0.127 0.000 2.265 176 L HA 0.335 4.688 4.340 0.021 0.000 0.289 176 L C -0.074 176.762 176.870 -0.058 0.000 1.033 176 L CA -0.852 53.938 54.840 -0.084 0.000 0.814 176 L CB 0.922 42.926 42.059 -0.092 0.000 1.203 176 L HN 0.498 nan 8.230 nan 0.000 0.423 177 D N 3.036 123.412 120.400 -0.040 0.000 2.424 177 D HA 0.324 4.977 4.640 0.021 0.000 0.244 177 D C -0.007 176.279 176.300 -0.023 0.000 1.134 177 D CA 0.256 54.233 54.000 -0.038 0.000 0.881 177 D CB 1.838 42.620 40.800 -0.029 0.000 1.191 177 D HN 0.265 nan 8.370 nan 0.000 0.445 178 V N -0.226 119.678 119.914 -0.016 0.000 3.160 178 V HA 0.718 4.851 4.120 0.021 0.000 0.310 178 V C -2.693 173.409 176.094 0.014 0.000 1.181 178 V CA -1.847 60.457 62.300 0.007 0.000 1.047 178 V CB 1.735 33.593 31.823 0.058 0.000 1.068 178 V HN 0.293 nan 8.190 nan 0.000 0.441 179 P HA 0.360 nan 4.420 nan 0.000 0.312 179 P C -0.729 176.602 177.300 0.050 0.000 1.308 179 P CA -0.309 62.836 63.100 0.075 0.000 0.743 179 P CB 0.350 32.169 31.700 0.199 0.000 1.364 180 D N -0.260 120.184 120.400 0.074 0.000 2.671 180 D HA 0.157 4.810 4.640 0.021 0.000 0.228 180 D C -0.294 176.052 176.300 0.076 0.000 1.102 180 D CA 0.369 54.406 54.000 0.062 0.000 1.044 180 D CB -0.927 39.943 40.800 0.117 0.000 1.113 180 D HN 0.188 nan 8.370 nan 0.000 0.480 181 c N 0.622 119.132 118.600 -0.151 0.000 2.973 181 c HA 0.661 5.244 4.570 0.021 0.000 0.329 181 c C -0.625 173.056 174.090 -0.680 0.000 1.327 181 c CA -0.885 55.386 56.329 -0.098 0.000 1.632 181 c CB 1.177 43.743 42.510 0.094 0.000 2.098 181 c HN 0.368 nan 8.230 nan 0.000 0.469 182 Y N -1.355 118.949 120.300 0.007 0.000 2.552 182 Y HA 0.557 5.119 4.550 0.021 0.000 0.337 182 Y C -0.144 175.803 175.900 0.078 0.000 1.094 182 Y CA -0.277 57.670 58.100 -0.256 0.000 1.028 182 Y CB 0.647 39.128 38.460 0.035 0.000 1.321 182 Y HN 0.987 nan 8.280 nan 0.000 0.456 183 H N 0.398 119.406 119.070 -0.103 0.000 4.671 183 H HA -0.083 4.485 4.556 0.021 0.000 0.255 183 H C -1.588 173.539 175.328 -0.334 0.000 0.534 183 H CA 0.594 56.550 56.048 -0.154 0.000 0.679 183 H CB -0.260 29.449 29.762 -0.088 0.000 0.930 183 H HN 0.628 nan 8.280 nan 0.000 0.302 184 I N 1.870 122.141 120.570 -0.497 0.000 2.560 184 I HA 0.226 4.409 4.170 0.021 0.000 0.283 184 I C -0.991 174.854 176.117 -0.454 0.000 1.115 184 I CA -0.146 60.959 61.300 -0.324 0.000 1.066 184 I CB 0.853 38.689 38.000 -0.272 0.000 1.221 184 I HN 0.255 nan 8.210 nan 0.000 0.450 185 F N 6.853 126.850 119.950 0.079 0.000 2.443 185 F HA 0.479 5.018 4.527 0.021 0.000 0.369 185 F C -2.491 173.358 175.800 0.081 0.000 1.090 185 F CA -2.565 55.247 58.000 -0.314 0.000 1.129 185 F CB 0.810 39.285 39.000 -0.877 0.000 1.367 185 F HN 0.139 nan 8.300 nan 0.000 0.465 186 P HA 0.263 nan 4.420 nan 0.000 0.278 186 P C 0.587 178.171 177.300 0.475 0.000 1.238 186 P CA -0.153 63.238 63.100 0.485 0.000 0.794 186 P CB 1.334 33.283 31.700 0.416 0.000 0.955 187 T N -1.232 113.564 114.554 0.403 0.000 2.980 187 T HA 0.566 4.929 4.350 0.021 0.000 0.252 187 T C 0.474 175.307 174.700 0.223 0.000 0.962 187 T CA -0.003 62.292 62.100 0.325 0.000 0.932 187 T CB 0.173 69.242 68.868 0.335 0.000 1.188 187 T HN 0.465 nan 8.240 nan 0.000 0.500 188 A N 1.440 124.384 122.820 0.208 0.000 2.532 188 A HA 0.778 5.111 4.320 0.021 0.000 0.290 188 A C -2.336 175.326 177.584 0.129 0.000 1.143 188 A CA -1.882 50.233 52.037 0.129 0.000 0.728 188 A CB 0.817 19.861 19.000 0.074 0.000 1.317 188 A HN -0.084 nan 8.150 nan 0.000 0.414 189 P HA -0.156 nan 4.420 nan 0.000 0.221 189 P C 0.065 177.327 177.300 -0.065 0.000 1.141 189 P CA 2.166 65.294 63.100 0.046 0.000 0.794 189 P CB 0.119 31.822 31.700 0.004 0.000 0.764 190 D N -4.873 115.430 120.400 -0.161 0.000 2.539 190 D HA 0.085 4.738 4.640 0.021 0.000 0.232 190 D C -0.294 175.810 176.300 -0.327 0.000 1.256 190 D CA -0.050 53.580 54.000 -0.616 0.000 0.810 190 D CB -0.205 40.280 40.800 -0.525 0.000 1.090 190 D HN -0.106 nan 8.370 nan 0.000 0.519 191 T N 0.466 115.074 114.554 0.090 0.000 2.933 191 T HA 0.630 4.993 4.350 0.021 0.000 0.305 191 T C -1.105 173.795 174.700 0.332 0.000 1.092 191 T CA -0.793 61.374 62.100 0.111 0.000 1.008 191 T CB 1.625 70.499 68.868 0.010 0.000 1.102 191 T HN 0.179 nan 8.240 nan 0.000 0.469 192 F N 0.156 120.170 119.950 0.106 0.000 2.668 192 F HA 0.874 5.414 4.527 0.022 0.000 0.309 192 F C -2.154 173.620 175.800 -0.043 0.000 1.117 192 F CA -1.790 56.296 58.000 0.143 0.000 0.951 192 F CB 0.910 40.008 39.000 0.163 0.000 1.323 192 F HN 0.398 nan 8.300 nan 0.000 0.451 193 F N 2.457 122.599 119.950 0.320 0.000 2.458 193 F HA 0.774 5.313 4.527 0.021 0.000 0.330 193 F C 0.092 176.187 175.800 0.492 0.000 1.082 193 F CA -0.780 57.376 58.000 0.259 0.000 0.995 193 F CB 2.103 41.176 39.000 0.121 0.000 1.170 193 F HN 0.371 nan 8.300 nan 0.000 0.478 194 M N 1.930 121.852 119.600 0.536 0.000 2.690 194 M HA 0.344 4.837 4.480 0.021 0.000 0.302 194 M C -0.977 175.706 176.300 0.638 0.000 1.234 194 M CA -0.802 54.819 55.300 0.535 0.000 0.853 194 M CB 2.594 35.384 32.600 0.315 0.000 1.748 194 M HN 0.573 nan 8.290 nan 0.000 0.469 195 H N 0.577 120.015 119.070 0.614 0.000 2.467 195 H HA 0.457 5.026 4.556 0.021 0.000 0.326 195 H C -1.598 174.009 175.328 0.464 0.000 1.094 195 H CA -0.644 55.728 56.048 0.541 0.000 1.253 195 H CB 1.163 31.263 29.762 0.564 0.000 1.439 195 H HN 0.771 nan 8.280 nan 0.000 0.479 196 c N 5.316 123.846 118.600 -0.117 0.000 2.365 196 c HA 0.251 4.833 4.570 0.021 0.000 0.349 196 c C 2.068 176.046 174.090 -0.186 0.000 1.191 196 c CA -0.801 55.514 56.329 -0.024 0.000 2.114 196 c CB 1.211 43.830 42.510 0.181 0.000 2.367 196 c HN 1.008 nan 8.230 nan 0.000 0.530 197 R N 1.865 122.396 120.500 0.052 0.000 2.122 197 R HA -0.223 4.130 4.340 0.021 0.000 0.236 197 R C 1.684 177.964 176.300 -0.034 0.000 1.129 197 R CA 2.891 59.010 56.100 0.032 0.000 0.925 197 R CB -0.599 29.775 30.300 0.123 0.000 0.850 197 R HN 0.959 nan 8.270 nan 0.000 0.431 198 D N -0.977 119.402 120.400 -0.035 0.000 2.397 198 D HA -0.091 4.562 4.640 0.021 0.000 0.219 198 D C 1.094 177.279 176.300 -0.191 0.000 0.975 198 D CA 1.449 55.396 54.000 -0.088 0.000 0.940 198 D CB -0.450 40.301 40.800 -0.081 0.000 0.884 198 D HN 0.654 nan 8.370 nan 0.000 0.505 199 G N -0.816 107.834 108.800 -0.250 0.000 2.132 199 G HA2 -0.247 3.726 3.960 0.021 0.000 0.234 199 G HA3 -0.247 3.726 3.960 0.021 0.000 0.234 199 G C 0.360 175.057 174.900 -0.339 0.000 0.989 199 G CA 0.613 45.331 45.100 -0.636 0.000 0.676 199 G HN 0.910 nan 8.290 nan 0.000 0.522 200 S N -0.887 114.855 115.700 0.069 0.000 2.677 200 S HA 0.894 5.377 4.470 0.021 0.000 0.290 200 S C 0.107 175.061 174.600 0.591 0.000 1.124 200 S CA -0.909 57.510 58.200 0.365 0.000 1.017 200 S CB 1.838 65.203 63.200 0.274 0.000 1.215 200 S HN 0.699 nan 8.310 nan 0.000 0.524 201 L N 0.261 121.800 121.223 0.527 0.000 2.354 201 L HA 0.765 5.118 4.340 0.021 0.000 0.269 201 L C -0.250 176.785 176.870 0.276 0.000 1.005 201 L CA -1.179 53.936 54.840 0.459 0.000 0.819 201 L CB 1.965 44.279 42.059 0.424 0.000 1.311 201 L HN 0.897 nan 8.230 nan 0.000 0.423 202 A N 2.312 125.200 122.820 0.113 0.000 2.317 202 A HA 0.558 4.891 4.320 0.021 0.000 0.327 202 A C -0.665 176.732 177.584 -0.311 0.000 1.178 202 A CA -0.571 51.299 52.037 -0.278 0.000 0.817 202 A CB 1.190 19.957 19.000 -0.387 0.000 1.189 202 A HN 0.715 nan 8.150 nan 0.000 0.489 203 K N 1.880 121.938 120.400 -0.570 0.000 2.159 203 K HA 0.625 4.957 4.320 0.021 0.000 0.266 203 K C -1.667 174.503 176.600 -0.717 0.000 0.975 203 K CA -0.356 55.283 56.287 -1.081 0.000 0.865 203 K CB 1.409 33.230 32.500 -1.131 0.000 1.087 203 K HN 0.352 nan 8.250 nan 0.000 0.446 204 V N 2.824 122.236 119.914 -0.836 0.000 2.443 204 V HA 0.512 4.644 4.120 0.021 0.000 0.293 204 V C -0.666 175.106 176.094 -0.536 0.000 1.021 204 V CA -0.886 60.978 62.300 -0.725 0.000 0.848 204 V CB 1.196 32.360 31.823 -1.099 0.000 0.998 204 V HN 0.940 nan 8.190 nan 0.000 0.424 205 A N 5.770 128.432 122.820 -0.264 0.000 2.304 205 A HA 0.994 5.327 4.320 0.021 0.000 0.323 205 A C -0.869 176.716 177.584 0.001 0.000 1.195 205 A CA -0.401 51.554 52.037 -0.136 0.000 0.826 205 A CB 0.804 19.716 19.000 -0.147 0.000 1.184 205 A HN 1.047 nan 8.150 nan 0.000 0.496 206 F N 0.608 120.508 119.950 -0.084 0.000 2.565 206 F HA 0.830 5.370 4.527 0.021 0.000 0.313 206 F C 0.247 176.034 175.800 -0.021 0.000 1.091 206 F CA -0.920 57.054 58.000 -0.043 0.000 0.915 206 F CB 1.065 40.068 39.000 0.005 0.000 1.208 206 F HN 0.704 nan 8.300 nan 0.000 0.453 207 G N 0.489 109.295 108.800 0.011 0.000 2.613 207 G HA2 0.376 4.349 3.960 0.021 0.000 0.303 207 G HA3 0.376 4.349 3.960 0.021 0.000 0.303 207 G C 0.485 175.416 174.900 0.051 0.000 1.312 207 G CA -0.133 44.940 45.100 -0.044 0.000 1.036 207 G HN 0.956 nan 8.290 nan 0.000 0.513 208 T N -1.197 113.365 114.554 0.013 0.000 2.594 208 T HA -0.170 4.192 4.350 0.021 0.000 0.266 208 T C 0.880 175.603 174.700 0.039 0.000 1.070 208 T CA 2.499 64.616 62.100 0.029 0.000 1.166 208 T CB -0.237 68.635 68.868 0.005 0.000 0.862 208 T HN 0.543 nan 8.240 nan 0.000 0.436 209 E N -2.472 117.745 120.200 0.030 0.000 2.446 209 E HA 0.570 4.933 4.350 0.021 0.000 0.269 209 E C -0.467 176.149 176.600 0.026 0.000 0.977 209 E CA 0.041 56.457 56.400 0.027 0.000 0.854 209 E CB 1.867 31.576 29.700 0.014 0.000 1.545 209 E HN 0.628 nan 8.360 nan 0.000 0.448 210 G N 0.146 108.958 108.800 0.020 0.000 2.692 210 G HA2 -0.155 3.817 3.960 0.021 0.000 0.686 210 G HA3 -0.155 3.817 3.960 0.021 0.000 0.686 210 G C -0.563 174.348 174.900 0.019 0.000 1.243 210 G CA -0.497 44.612 45.100 0.015 0.000 0.782 210 G HN 0.511 nan 8.290 nan 0.000 0.625 211 T N 4.209 118.768 114.554 0.009 0.000 2.718 211 T HA 0.311 4.674 4.350 0.021 0.000 0.265 211 T C -0.773 173.932 174.700 0.008 0.000 1.014 211 T CA 0.886 62.988 62.100 0.004 0.000 1.172 211 T CB 0.270 69.137 68.868 -0.002 0.000 1.007 211 T HN 0.723 nan 8.240 nan 0.000 0.500 212 P HA 0.196 nan 4.420 nan 0.000 0.274 212 P C -0.366 176.916 177.300 -0.031 0.000 1.246 212 P CA -0.532 62.579 63.100 0.017 0.000 0.795 212 P CB 0.828 32.541 31.700 0.022 0.000 1.006 213 E N 1.373 121.541 120.200 -0.054 0.000 2.115 213 E HA 0.334 4.697 4.350 0.021 0.000 0.282 213 E C -0.740 175.783 176.600 -0.128 0.000 0.987 213 E CA -0.497 55.858 56.400 -0.074 0.000 0.797 213 E CB 0.322 29.982 29.700 -0.068 0.000 1.086 213 E HN 0.357 nan 8.360 nan 0.000 0.397 214 I N 4.854 125.355 120.570 -0.114 0.000 2.390 214 I HA 0.170 4.352 4.170 0.021 0.000 0.283 214 I C 0.280 176.318 176.117 -0.132 0.000 1.016 214 I CA -0.643 60.554 61.300 -0.170 0.000 1.151 214 I CB 1.520 39.430 38.000 -0.151 0.000 1.293 214 I HN 0.438 nan 8.210 nan 0.000 0.458 215 T N 1.591 116.042 114.554 -0.172 0.000 2.944 215 T HA 0.496 4.859 4.350 0.021 0.000 0.284 215 T C -0.223 174.393 174.700 -0.140 0.000 1.010 215 T CA -0.693 61.361 62.100 -0.077 0.000 1.025 215 T CB 1.811 70.661 68.868 -0.030 0.000 1.079 215 T HN 0.367 nan 8.240 nan 0.000 0.516 216 H N 0.322 119.408 119.070 0.026 0.000 2.573 216 H HA 0.481 5.050 4.556 0.021 0.000 0.351 216 H C 0.583 175.981 175.328 0.116 0.000 1.163 216 H CA -0.545 55.547 56.048 0.074 0.000 1.205 216 H CB 2.130 31.929 29.762 0.061 0.000 1.605 216 H HN 0.945 nan 8.280 nan 0.000 0.525 217 T N -0.852 113.886 114.554 0.308 0.000 2.810 217 T HA 0.091 4.454 4.350 0.021 0.000 0.277 217 T C 0.460 175.286 174.700 0.209 0.000 0.973 217 T CA -1.054 61.224 62.100 0.297 0.000 0.949 217 T CB 1.098 70.249 68.868 0.472 0.000 1.075 217 T HN 0.674 nan 8.240 nan 0.000 0.537 218 E N 0.616 120.880 120.200 0.107 0.000 2.408 218 E HA 0.116 4.479 4.350 0.021 0.000 0.259 218 E C -0.482 176.109 176.600 -0.016 0.000 1.110 218 E CA -0.654 55.746 56.400 -0.001 0.000 0.929 218 E CB 0.428 30.080 29.700 -0.080 0.000 0.971 218 E HN 0.449 nan 8.360 nan 0.000 0.438 219 V N 3.819 123.698 119.914 -0.059 0.000 2.458 219 V HA -0.129 4.003 4.120 0.021 0.000 0.287 219 V C 0.752 176.735 176.094 -0.186 0.000 1.009 219 V CA 0.416 62.635 62.300 -0.135 0.000 1.091 219 V CB -1.172 30.530 31.823 -0.202 0.000 0.960 219 V HN 0.689 nan 8.190 nan 0.000 0.476 220 F N 3.398 123.072 119.950 -0.460 0.000 2.695 220 F HA 0.401 4.941 4.527 0.021 0.000 0.303 220 F C 0.570 176.249 175.800 -0.201 0.000 1.091 220 F CA -0.587 57.146 58.000 -0.445 0.000 1.300 220 F CB -0.653 37.943 39.000 -0.674 0.000 1.071 220 F HN 0.658 nan 8.300 nan 0.000 0.578 221 H N -2.531 116.125 119.070 -0.690 0.000 2.980 221 H HA 0.758 5.327 4.556 0.021 0.000 0.367 221 H C -3.288 171.819 175.328 -0.369 0.000 1.206 221 H CA -3.050 52.673 56.048 -0.541 0.000 1.126 221 H CB 0.487 29.713 29.762 -0.894 0.000 1.838 221 H HN -0.276 nan 8.280 nan 0.000 0.552 222 P HA 0.047 nan 4.420 nan 0.000 0.269 222 P C 0.175 177.397 177.300 -0.129 0.000 1.215 222 P CA -0.117 62.897 63.100 -0.143 0.000 0.780 222 P CB 0.877 32.491 31.700 -0.143 0.000 0.898 223 E N 0.763 120.878 120.200 -0.142 0.000 2.268 223 E HA -0.158 4.205 4.350 0.021 0.000 0.195 223 E C 0.747 177.205 176.600 -0.237 0.000 0.995 223 E CA 1.058 57.393 56.400 -0.108 0.000 0.836 223 E CB -0.084 29.585 29.700 -0.052 0.000 0.763 223 E HN 0.570 nan 8.360 nan 0.000 0.491 224 D N 0.137 120.302 120.400 -0.393 0.000 2.402 224 D HA -0.020 4.633 4.640 0.021 0.000 0.216 224 D C -0.106 175.539 176.300 -1.092 0.000 1.128 224 D CA -0.039 53.553 54.000 -0.680 0.000 0.833 224 D CB -0.004 40.642 40.800 -0.257 0.000 0.971 224 D HN -0.013 nan 8.370 nan 0.000 0.503 225 E N 0.308 119.988 120.200 -0.867 0.000 2.109 225 E HA 0.284 4.646 4.350 0.021 0.000 0.278 225 E C -1.156 174.934 176.600 -0.850 0.000 0.954 225 E CA -0.689 55.276 56.400 -0.726 0.000 0.779 225 E CB 0.573 30.059 29.700 -0.357 0.000 1.093 225 E HN -0.101 nan 8.360 nan 0.000 0.401 226 F N 4.648 124.308 119.950 -0.484 0.000 2.361 226 F HA 0.303 4.843 4.527 0.022 0.000 0.364 226 F C -0.310 175.111 175.800 -0.631 0.000 1.120 226 F CA -0.844 56.742 58.000 -0.691 0.000 1.102 226 F CB 0.477 38.794 39.000 -1.138 0.000 1.183 226 F HN 0.330 nan 8.300 nan 0.000 0.476 227 L N 4.999 125.962 121.223 -0.433 0.000 2.292 227 L HA 0.435 4.787 4.340 0.021 0.000 0.284 227 L C 0.412 177.296 176.870 0.024 0.000 1.065 227 L CA -0.523 54.038 54.840 -0.464 0.000 0.806 227 L CB 0.715 41.948 42.059 -1.377 0.000 1.175 227 L HN 0.513 nan 8.230 nan 0.000 0.431 228 I N -0.136 120.685 120.570 0.419 0.000 3.004 228 I HA 0.220 4.403 4.170 0.021 0.000 0.287 228 I C 0.931 177.290 176.117 0.404 0.000 1.144 228 I CA -0.190 61.378 61.300 0.446 0.000 1.353 228 I CB 0.505 38.745 38.000 0.400 0.000 1.417 228 I HN 0.511 nan 8.210 nan 0.000 0.602 229 N N 0.905 119.661 118.700 0.094 0.000 2.457 229 N HA -0.071 4.681 4.740 0.021 0.000 0.180 229 N C -0.156 175.023 175.510 -0.550 0.000 1.050 229 N CA 0.961 53.795 53.050 -0.359 0.000 0.906 229 N CB -0.362 37.460 38.487 -1.109 0.000 0.968 229 N HN 0.665 nan 8.380 nan 0.000 0.445 230 H N 0.314 119.257 119.070 -0.211 0.000 2.328 230 H HA 0.282 4.850 4.556 0.021 0.000 0.230 230 H C -2.117 173.115 175.328 -0.159 0.000 1.481 230 H CA -1.626 54.332 56.048 -0.149 0.000 1.306 230 H CB 0.500 30.167 29.762 -0.158 0.000 1.531 230 H HN 0.165 nan 8.280 nan 0.000 0.533 231 P HA 0.200 nan 4.420 nan 0.000 0.274 231 P C -0.204 177.009 177.300 -0.145 0.000 1.246 231 P CA -0.471 62.286 63.100 -0.572 0.000 0.795 231 P CB 1.225 31.983 31.700 -1.570 0.000 1.006 232 A N 1.456 124.219 122.820 -0.094 0.000 2.309 232 A HA 0.493 4.826 4.320 0.021 0.000 0.298 232 A C -1.314 176.233 177.584 -0.061 0.000 1.165 232 A CA -0.286 51.803 52.037 0.086 0.000 0.821 232 A CB 0.090 19.189 19.000 0.165 0.000 1.102 232 A HN 0.589 nan 8.150 nan 0.000 0.500 233 Y N 2.132 122.330 120.300 -0.170 0.000 2.315 233 Y HA 0.484 5.046 4.550 0.021 0.000 0.324 233 Y C -0.167 175.641 175.900 -0.154 0.000 1.062 233 Y CA -0.710 57.107 58.100 -0.472 0.000 1.159 233 Y CB 1.736 39.520 38.460 -1.127 0.000 1.145 233 Y HN 0.618 nan 8.280 nan 0.000 0.442 234 S N 5.418 120.835 115.700 -0.471 0.000 2.430 234 S HA 0.160 4.643 4.470 0.021 0.000 0.289 234 S C 0.860 174.949 174.600 -0.851 0.000 1.143 234 S CA -0.280 57.701 58.200 -0.366 0.000 1.067 234 S CB 1.127 64.366 63.200 0.065 0.000 0.964 234 S HN 1.001 nan 8.310 nan 0.000 0.485 235 Q N 4.615 123.981 119.800 -0.724 0.000 2.137 235 Q HA -0.023 4.329 4.340 0.021 0.000 0.198 235 Q C 1.608 177.479 176.000 -0.216 0.000 0.960 235 Q CA 1.069 56.513 55.803 -0.597 0.000 0.847 235 Q CB -0.036 28.635 28.738 -0.111 0.000 0.915 235 Q HN 0.741 nan 8.270 nan 0.000 0.448 236 K N 0.017 120.344 120.400 -0.122 0.000 2.026 236 K HA -0.121 4.212 4.320 0.021 0.000 0.208 236 K C 1.971 178.540 176.600 -0.052 0.000 1.048 236 K CA 1.293 57.551 56.287 -0.049 0.000 0.929 236 K CB -0.144 32.342 32.500 -0.023 0.000 0.713 236 K HN 0.225 nan 8.250 nan 0.000 0.439 237 A N 0.496 123.276 122.820 -0.067 0.000 2.119 237 A HA 0.104 4.437 4.320 0.021 0.000 0.216 237 A C 1.505 179.041 177.584 -0.080 0.000 1.152 237 A CA 1.010 53.030 52.037 -0.028 0.000 0.708 237 A CB -0.461 18.584 19.000 0.075 0.000 0.805 237 A HN 0.446 nan 8.150 nan 0.000 0.460 238 G N -0.822 107.882 108.800 -0.161 0.000 2.283 238 G HA2 -0.301 3.671 3.960 0.021 0.000 0.280 238 G HA3 -0.301 3.671 3.960 0.021 0.000 0.280 238 G C 0.246 175.059 174.900 -0.145 0.000 1.029 238 G CA 0.701 45.729 45.100 -0.120 0.000 0.840 238 G HN 0.679 nan 8.290 nan 0.000 0.505 239 R N -0.125 120.227 120.500 -0.247 0.000 2.221 239 R HA 0.642 4.995 4.340 0.021 0.000 0.327 239 R C 0.050 176.143 176.300 -0.344 0.000 1.033 239 R CA -0.744 55.145 56.100 -0.351 0.000 0.887 239 R CB 0.468 30.409 30.300 -0.599 0.000 1.057 239 R HN 0.251 nan 8.270 nan 0.000 0.455 240 L N 5.783 126.827 121.223 -0.298 0.000 2.287 240 L HA 0.485 4.838 4.340 0.021 0.000 0.287 240 L C -1.107 175.571 176.870 -0.320 0.000 1.022 240 L CA -0.958 53.676 54.840 -0.344 0.000 0.814 240 L CB 1.537 43.265 42.059 -0.552 0.000 1.217 240 L HN 0.432 nan 8.230 nan 0.000 0.420 241 V N 4.549 124.285 119.914 -0.297 0.000 2.357 241 V HA 0.316 4.449 4.120 0.021 0.000 0.284 241 V C -0.752 175.318 176.094 -0.040 0.000 1.018 241 V CA -0.575 61.637 62.300 -0.146 0.000 0.841 241 V CB 1.654 33.397 31.823 -0.133 0.000 0.991 241 V HN 0.663 nan 8.190 nan 0.000 0.437 242 W N 7.959 129.240 121.300 -0.031 0.000 2.413 242 W HA 0.480 5.153 4.660 0.022 0.000 0.308 242 W C -2.807 173.755 176.519 0.072 0.000 0.997 242 W CA -2.872 54.472 57.345 -0.000 0.000 1.447 242 W CB 1.967 31.405 29.460 -0.038 0.000 1.263 242 W HN 0.420 nan 8.180 nan 0.000 0.416 243 P HA 0.101 nan 4.420 nan 0.000 0.270 243 P C 0.348 177.831 177.300 0.305 0.000 1.223 243 P CA 0.662 63.938 63.100 0.293 0.000 0.785 243 P CB 1.073 32.912 31.700 0.231 0.000 0.923 244 T N -1.545 113.127 114.554 0.197 0.000 2.889 244 T HA 0.269 4.632 4.350 0.021 0.000 0.278 244 T C 0.819 175.676 174.700 0.262 0.000 0.995 244 T CA -0.223 61.956 62.100 0.132 0.000 0.966 244 T CB 0.091 68.962 68.868 0.005 0.000 1.237 244 T HN 0.148 nan 8.240 nan 0.000 0.591 245 Y N 1.024 121.354 120.300 0.049 0.000 2.384 245 Y HA -0.029 4.534 4.550 0.022 0.000 0.289 245 Y C 2.941 178.847 175.900 0.010 0.000 1.152 245 Y CA 1.508 59.620 58.100 0.019 0.000 1.258 245 Y CB -1.469 36.959 38.460 -0.052 0.000 0.979 245 Y HN 0.876 nan 8.280 nan 0.000 0.549 246 T N -4.914 109.734 114.554 0.156 0.000 3.060 246 T HA 0.411 4.774 4.350 0.021 0.000 0.249 246 T C 1.830 176.576 174.700 0.077 0.000 1.079 246 T CA 0.578 62.727 62.100 0.082 0.000 1.013 246 T CB 0.100 68.984 68.868 0.027 0.000 0.975 246 T HN 0.373 nan 8.240 nan 0.000 0.518 247 G N 1.710 110.569 108.800 0.098 0.000 2.195 247 G HA2 -0.272 3.701 3.960 0.021 0.000 0.246 247 G HA3 -0.272 3.701 3.960 0.021 0.000 0.246 247 G C 0.041 174.968 174.900 0.045 0.000 0.984 247 G CA 0.113 45.263 45.100 0.082 0.000 0.633 247 G HN 0.822 nan 8.290 nan 0.000 0.525 248 K N 0.783 121.196 120.400 0.020 0.000 2.436 248 K HA 0.428 4.761 4.320 0.021 0.000 0.275 248 K C 0.005 176.595 176.600 -0.015 0.000 0.999 248 K CA 0.035 56.301 56.287 -0.034 0.000 0.980 248 K CB 0.040 32.494 32.500 -0.077 0.000 0.919 248 K HN 0.280 nan 8.250 nan 0.000 0.484 249 I N 5.185 125.715 120.570 -0.068 0.000 2.418 249 I HA 0.164 4.346 4.170 0.021 0.000 0.287 249 I C -0.289 175.795 176.117 -0.054 0.000 1.008 249 I CA -0.806 60.501 61.300 0.012 0.000 1.104 249 I CB 1.455 39.478 38.000 0.038 0.000 1.264 249 I HN 0.610 nan 8.210 nan 0.000 0.438 250 H N 6.313 125.467 119.070 0.140 0.000 2.604 250 H HA 0.353 4.921 4.556 0.021 0.000 0.306 250 H C -0.659 174.747 175.328 0.130 0.000 1.075 250 H CA -0.383 55.779 56.048 0.192 0.000 1.357 250 H CB 1.485 31.466 29.762 0.365 0.000 1.426 250 H HN 0.512 nan 8.280 nan 0.000 0.470 251 Q N 2.590 122.473 119.800 0.137 0.000 2.274 251 Q HA 0.461 4.813 4.340 0.021 0.000 0.260 251 Q C -0.744 175.205 176.000 -0.084 0.000 0.974 251 Q CA -0.923 54.877 55.803 -0.004 0.000 0.876 251 Q CB 2.155 30.858 28.738 -0.059 0.000 1.297 251 Q HN 0.472 nan 8.270 nan 0.000 0.446 252 I N 1.419 121.843 120.570 -0.244 0.000 2.478 252 I HA 0.161 4.344 4.170 0.021 0.000 0.287 252 I C -0.867 175.007 176.117 -0.405 0.000 1.042 252 I CA -0.652 60.376 61.300 -0.453 0.000 1.067 252 I CB 1.846 39.395 38.000 -0.752 0.000 1.233 252 I HN 0.545 nan 8.210 nan 0.000 0.431 253 D N 6.338 126.527 120.400 -0.353 0.000 2.198 253 D HA 0.510 5.163 4.640 0.021 0.000 0.245 253 D C -0.029 176.075 176.300 -0.326 0.000 1.079 253 D CA -0.373 53.461 54.000 -0.276 0.000 0.854 253 D CB 1.323 42.018 40.800 -0.176 0.000 1.148 253 D HN 0.541 nan 8.370 nan 0.000 0.456 254 L N 2.573 123.632 121.223 -0.274 0.000 3.086 254 L HA 0.067 4.420 4.340 0.021 0.000 0.274 254 L C 2.051 178.846 176.870 -0.125 0.000 1.184 254 L CA 0.040 54.697 54.840 -0.306 0.000 1.002 254 L CB 0.069 41.894 42.059 -0.390 0.000 1.383 254 L HN 0.603 nan 8.230 nan 0.000 0.582 255 S N 0.296 115.942 115.700 -0.089 0.000 2.409 255 S HA -0.307 4.175 4.470 0.021 0.000 0.237 255 S C 2.103 176.692 174.600 -0.020 0.000 1.060 255 S CA 2.029 60.206 58.200 -0.039 0.000 1.052 255 S CB -0.700 62.474 63.200 -0.042 0.000 0.871 255 S HN 0.573 nan 8.310 nan 0.000 0.465 256 S N 0.834 116.512 115.700 -0.038 0.000 2.461 256 S HA 0.359 4.841 4.470 0.021 0.000 0.228 256 S C 1.756 176.363 174.600 0.012 0.000 1.005 256 S CA 0.980 59.170 58.200 -0.016 0.000 0.942 256 S CB -0.636 62.547 63.200 -0.029 0.000 0.776 256 S HN 1.711 nan 8.310 nan 0.000 0.514 257 G N 0.136 108.950 108.800 0.023 0.000 2.179 257 G HA2 -0.114 3.859 3.960 0.021 0.000 0.220 257 G HA3 -0.114 3.859 3.960 0.021 0.000 0.220 257 G C -0.421 174.583 174.900 0.173 0.000 0.990 257 G CA 0.133 45.298 45.100 0.108 0.000 0.646 257 G HN 0.564 nan 8.290 nan 0.000 0.517 258 D N -0.060 120.372 120.400 0.053 0.000 2.490 258 D HA 0.657 5.310 4.640 0.021 0.000 0.232 258 D C 0.163 176.348 176.300 -0.192 0.000 1.053 258 D CA 0.312 54.351 54.000 0.065 0.000 0.914 258 D CB 1.683 42.521 40.800 0.064 0.000 1.431 258 D HN 0.584 nan 8.370 nan 0.000 0.483 259 A N 1.577 124.240 122.820 -0.261 0.000 2.350 259 A HA 0.281 4.613 4.320 0.021 0.000 0.293 259 A C -0.077 177.228 177.584 -0.465 0.000 1.231 259 A CA -0.224 51.456 52.037 -0.595 0.000 0.883 259 A CB 0.100 18.658 19.000 -0.737 0.000 1.133 259 A HN 0.152 nan 8.150 nan 0.000 0.533 260 K N 3.631 123.750 120.400 -0.468 0.000 2.347 260 K HA 0.278 4.610 4.320 0.021 0.000 0.262 260 K C -1.167 175.219 176.600 -0.357 0.000 1.052 260 K CA -0.047 56.071 56.287 -0.283 0.000 0.946 260 K CB 0.552 32.959 32.500 -0.154 0.000 1.220 260 K HN 0.583 nan 8.250 nan 0.000 0.450 261 F N 2.974 122.839 119.950 -0.142 0.000 2.543 261 F HA 0.048 4.587 4.527 0.021 0.000 0.375 261 F C 0.791 176.555 175.800 -0.058 0.000 1.075 261 F CA -0.456 57.474 58.000 -0.117 0.000 1.225 261 F CB 0.200 39.150 39.000 -0.082 0.000 1.099 261 F HN 0.135 nan 8.300 nan 0.000 0.561 262 L N 4.805 126.078 121.223 0.083 0.000 2.387 262 L HA 0.510 4.862 4.340 0.021 0.000 0.266 262 L C -1.939 174.969 176.870 0.062 0.000 1.059 262 L CA -2.864 52.001 54.840 0.043 0.000 0.801 262 L CB -0.240 41.814 42.059 -0.007 0.000 1.223 262 L HN 0.345 nan 8.230 nan 0.000 0.456 263 P HA 0.144 nan 4.420 nan 0.000 0.261 263 P C -0.769 176.528 177.300 -0.004 0.000 1.183 263 P CA -0.192 62.917 63.100 0.015 0.000 0.761 263 P CB 0.263 31.964 31.700 0.001 0.000 0.785 264 A N 3.320 126.123 122.820 -0.029 0.000 2.520 264 A HA 0.310 4.643 4.320 0.021 0.000 0.235 264 A C 0.034 177.570 177.584 -0.079 0.000 1.065 264 A CA 0.152 52.129 52.037 -0.100 0.000 0.764 264 A CB 0.076 18.971 19.000 -0.175 0.000 1.002 264 A HN 0.403 nan 8.150 nan 0.000 0.502 265 V N 2.536 122.399 119.914 -0.086 0.000 2.735 265 V HA 0.364 4.497 4.120 0.021 0.000 0.310 265 V C -0.420 175.635 176.094 -0.065 0.000 1.061 265 V CA -0.787 61.477 62.300 -0.060 0.000 0.913 265 V CB 2.029 33.830 31.823 -0.037 0.000 1.005 265 V HN 0.953 nan 8.190 nan 0.000 0.428 266 E N 2.246 122.412 120.200 -0.057 0.000 2.156 266 E HA 0.492 4.854 4.350 0.021 0.000 0.279 266 E C 0.470 177.042 176.600 -0.048 0.000 0.965 266 E CA -0.287 56.083 56.400 -0.050 0.000 0.789 266 E CB 2.135 31.804 29.700 -0.052 0.000 1.098 266 E HN 0.738 nan 8.360 nan 0.000 0.397 267 A N 3.924 126.724 122.820 -0.033 0.000 2.132 267 A HA 0.130 4.463 4.320 0.021 0.000 0.213 267 A C 0.743 178.287 177.584 -0.067 0.000 1.154 267 A CA 0.404 52.417 52.037 -0.040 0.000 0.753 267 A CB 0.175 19.173 19.000 -0.004 0.000 0.826 267 A HN 0.480 nan 8.150 nan 0.000 0.469 268 L N 0.469 121.658 121.223 -0.057 0.000 2.334 268 L HA 0.388 4.740 4.340 0.021 0.000 0.276 268 L C 0.764 177.578 176.870 -0.094 0.000 1.014 268 L CA -0.705 54.079 54.840 -0.093 0.000 0.815 268 L CB 1.885 43.920 42.059 -0.041 0.000 1.268 268 L HN 0.246 nan 8.230 nan 0.000 0.428 269 T N -2.290 112.184 114.554 -0.134 0.000 2.802 269 T HA 0.037 4.400 4.350 0.021 0.000 0.305 269 T C 1.017 175.672 174.700 -0.076 0.000 1.053 269 T CA -0.021 62.014 62.100 -0.109 0.000 1.058 269 T CB 1.055 69.844 68.868 -0.133 0.000 0.988 269 T HN 0.796 nan 8.240 nan 0.000 0.539 270 E N 1.598 121.764 120.200 -0.057 0.000 2.110 270 E HA -0.099 4.263 4.350 0.021 0.000 0.193 270 E C 2.152 178.736 176.600 -0.027 0.000 0.988 270 E CA 1.627 58.005 56.400 -0.036 0.000 0.804 270 E CB -0.846 28.834 29.700 -0.032 0.000 0.745 270 E HN 0.788 nan 8.360 nan 0.000 0.458 271 A N 0.901 123.697 122.820 -0.040 0.000 1.845 271 A HA -0.254 4.078 4.320 0.021 0.000 0.215 271 A C 2.140 179.722 177.584 -0.004 0.000 1.195 271 A CA 1.801 53.822 52.037 -0.028 0.000 0.616 271 A CB -0.844 18.127 19.000 -0.048 0.000 0.832 271 A HN 0.422 nan 8.150 nan 0.000 0.443 272 E N -0.680 119.483 120.200 -0.062 0.000 2.048 272 E HA -0.273 4.090 4.350 0.021 0.000 0.202 272 E C 2.338 179.028 176.600 0.150 0.000 1.021 272 E CA 1.665 58.034 56.400 -0.052 0.000 0.825 272 E CB -0.234 29.260 29.700 -0.344 0.000 0.756 272 E HN 0.495 nan 8.360 nan 0.000 0.454 273 R N -0.124 120.417 120.500 0.067 0.000 2.113 273 R HA -0.224 4.129 4.340 0.021 0.000 0.244 273 R C 2.320 178.660 176.300 0.067 0.000 1.142 273 R CA 1.517 57.661 56.100 0.073 0.000 0.953 273 R CB -0.374 29.942 30.300 0.025 0.000 0.860 273 R HN 0.180 nan 8.270 nan 0.000 0.438 274 A N 0.355 123.205 122.820 0.049 0.000 2.014 274 A HA -0.136 4.197 4.320 0.021 0.000 0.218 274 A C 1.402 179.021 177.584 0.058 0.000 1.163 274 A CA 1.343 53.404 52.037 0.040 0.000 0.652 274 A CB -0.082 18.932 19.000 0.023 0.000 0.808 274 A HN 0.213 nan 8.150 nan 0.000 0.449 275 D N -1.326 119.137 120.400 0.106 0.000 2.413 275 D HA 0.317 4.969 4.640 0.021 0.000 0.237 275 D C 1.215 177.577 176.300 0.103 0.000 1.171 275 D CA 0.833 54.908 54.000 0.125 0.000 0.839 275 D CB -0.486 40.420 40.800 0.176 0.000 0.950 275 D HN 0.472 nan 8.370 nan 0.000 0.499 276 G N -0.329 108.514 108.800 0.071 0.000 2.199 276 G HA2 -0.289 3.684 3.960 0.021 0.000 0.254 276 G HA3 -0.289 3.684 3.960 0.021 0.000 0.254 276 G C 0.102 174.986 174.900 -0.028 0.000 0.982 276 G CA -0.043 45.047 45.100 -0.017 0.000 0.632 276 G HN 0.248 nan 8.290 nan 0.000 0.529 277 W N 0.590 121.857 121.300 -0.055 0.000 2.210 277 W HA 0.735 5.407 4.660 0.021 0.000 0.330 277 W C 1.007 177.505 176.519 -0.034 0.000 1.334 277 W CA 0.091 57.400 57.345 -0.060 0.000 1.227 277 W CB 0.399 29.803 29.460 -0.093 0.000 1.178 277 W HN 0.269 nan 8.180 nan 0.000 0.560 278 R N 3.040 123.664 120.500 0.208 0.000 2.680 278 R HA 0.355 4.707 4.340 0.021 0.000 0.269 278 R C -2.586 173.809 176.300 0.159 0.000 1.026 278 R CA -1.807 54.375 56.100 0.137 0.000 0.889 278 R CB 2.306 32.641 30.300 0.058 0.000 1.241 278 R HN 0.097 nan 8.270 nan 0.000 0.463 279 P HA 0.309 nan 4.420 nan 0.000 0.274 279 P C -0.877 176.503 177.300 0.133 0.000 1.231 279 P CA -0.228 62.968 63.100 0.160 0.000 0.790 279 P CB 1.403 33.201 31.700 0.163 0.000 0.951 280 G N -0.582 108.301 108.800 0.140 0.000 2.742 280 G HA2 0.655 4.628 3.960 0.021 0.000 0.296 280 G HA3 0.655 4.628 3.960 0.021 0.000 0.296 280 G C -0.757 174.223 174.900 0.133 0.000 1.436 280 G CA -0.220 44.953 45.100 0.121 0.000 0.928 280 G HN 0.809 nan 8.290 nan 0.000 0.520 281 G N -0.278 108.604 108.800 0.136 0.000 2.302 281 G HA2 0.130 4.103 3.960 0.021 0.000 0.264 281 G HA3 0.130 4.103 3.960 0.021 0.000 0.264 281 G C 0.027 175.059 174.900 0.219 0.000 1.335 281 G CA 0.182 45.382 45.100 0.168 0.000 0.982 281 G HN 0.908 nan 8.290 nan 0.000 0.473 282 W N 0.128 121.383 121.300 -0.076 0.000 3.942 282 W HA 0.299 4.975 4.660 0.027 0.000 0.234 282 W C 0.577 176.811 176.519 -0.474 0.000 2.184 282 W CA 0.472 57.649 57.345 -0.280 0.000 2.184 282 W CB 0.081 29.415 29.460 -0.210 0.000 1.620 282 W HN 0.508 nan 8.180 nan 0.000 0.510 283 Q N 2.451 122.122 119.800 -0.216 0.000 2.489 283 Q HA -0.038 4.315 4.340 0.021 0.000 0.231 283 Q C 0.889 176.932 176.000 0.073 0.000 1.273 283 Q CA 0.314 56.071 55.803 -0.076 0.000 0.898 283 Q CB 0.526 29.331 28.738 0.111 0.000 1.545 283 Q HN 0.371 nan 8.270 nan 0.000 0.538 284 Q N 0.299 120.145 119.800 0.078 0.000 2.378 284 Q HA 0.053 4.406 4.340 0.021 0.000 0.205 284 Q C 0.236 176.334 176.000 0.164 0.000 0.954 284 Q CA 0.422 56.305 55.803 0.134 0.000 0.901 284 Q CB 0.720 29.544 28.738 0.143 0.000 0.981 284 Q HN 0.308 nan 8.270 nan 0.000 0.483 285 V N -0.038 119.978 119.914 0.169 0.000 2.709 285 V HA 0.760 4.893 4.120 0.021 0.000 0.308 285 V C -1.528 174.700 176.094 0.224 0.000 1.062 285 V CA -0.603 61.814 62.300 0.196 0.000 0.901 285 V CB 1.804 33.726 31.823 0.164 0.000 1.003 285 V HN 0.141 nan 8.190 nan 0.000 0.425 286 A N 5.026 128.016 122.820 0.283 0.000 2.430 286 A HA 0.945 5.277 4.320 0.021 0.000 0.300 286 A C -1.937 175.919 177.584 0.452 0.000 1.124 286 A CA -0.595 51.615 52.037 0.288 0.000 0.766 286 A CB 1.910 20.986 19.000 0.126 0.000 1.328 286 A HN 1.366 nan 8.150 nan 0.000 0.424 287 Y N 1.031 121.486 120.300 0.258 0.000 2.358 287 Y HA 0.434 4.996 4.550 0.021 0.000 0.324 287 Y C -1.121 174.930 175.900 0.252 0.000 1.123 287 Y CA -0.555 57.705 58.100 0.266 0.000 1.067 287 Y CB 1.254 39.794 38.460 0.132 0.000 1.230 287 Y HN 0.855 nan 8.280 nan 0.000 0.429 288 H N 6.990 125.900 119.070 -0.267 0.000 2.488 288 H HA 0.353 4.921 4.556 0.021 0.000 0.322 288 H C 0.677 175.611 175.328 -0.658 0.000 1.078 288 H CA -0.006 55.883 56.048 -0.265 0.000 1.260 288 H CB 1.511 31.299 29.762 0.044 0.000 1.425 288 H HN 1.033 nan 8.280 nan 0.000 0.471 289 R N 3.779 123.945 120.500 -0.557 0.000 2.055 289 R HA -0.078 4.274 4.340 0.021 0.000 0.228 289 R C 1.867 178.112 176.300 -0.092 0.000 1.143 289 R CA 1.417 57.312 56.100 -0.341 0.000 0.945 289 R CB -0.357 29.861 30.300 -0.138 0.000 0.841 289 R HN 0.627 nan 8.270 nan 0.000 0.429 290 A N 1.597 124.428 122.820 0.019 0.000 1.892 290 A HA -0.156 4.176 4.320 0.021 0.000 0.218 290 A C 2.177 179.837 177.584 0.126 0.000 1.188 290 A CA 1.802 53.914 52.037 0.126 0.000 0.631 290 A CB -0.661 18.459 19.000 0.201 0.000 0.822 290 A HN 0.441 nan 8.150 nan 0.000 0.447 291 L N -1.579 119.770 121.223 0.210 0.000 2.591 291 L HA 0.111 4.464 4.340 0.021 0.000 0.228 291 L C 0.507 177.367 176.870 -0.018 0.000 1.133 291 L CA 0.394 55.244 54.840 0.017 0.000 0.880 291 L CB -0.510 41.471 42.059 -0.130 0.000 1.033 291 L HN 0.319 nan 8.230 nan 0.000 0.450 292 D N 1.780 122.146 120.400 -0.057 0.000 2.689 292 D HA -0.199 4.454 4.640 0.021 0.000 0.237 292 D C 0.223 176.514 176.300 -0.015 0.000 1.148 292 D CA 0.751 54.733 54.000 -0.031 0.000 0.656 292 D CB -0.321 40.516 40.800 0.062 0.000 1.050 292 D HN 0.389 nan 8.370 nan 0.000 0.426 293 R N -0.308 120.130 120.500 -0.104 0.000 2.778 293 R HA 0.790 5.143 4.340 0.021 0.000 0.277 293 R C 0.007 176.318 176.300 0.019 0.000 0.977 293 R CA -0.854 55.188 56.100 -0.097 0.000 0.950 293 R CB 1.469 31.627 30.300 -0.236 0.000 1.165 293 R HN 0.086 nan 8.270 nan 0.000 0.474 294 I N 2.303 122.836 120.570 -0.062 0.000 2.465 294 I HA 0.357 4.539 4.170 0.021 0.000 0.291 294 I C -1.208 174.845 176.117 -0.106 0.000 1.014 294 I CA -0.848 60.521 61.300 0.115 0.000 1.093 294 I CB 1.459 39.542 38.000 0.137 0.000 1.267 294 I HN 0.427 nan 8.210 nan 0.000 0.431 295 Y N 6.012 126.375 120.300 0.104 0.000 2.429 295 Y HA 0.734 5.298 4.550 0.022 0.000 0.342 295 Y C -0.570 175.383 175.900 0.088 0.000 1.004 295 Y CA -1.148 56.996 58.100 0.072 0.000 1.075 295 Y CB 1.810 40.328 38.460 0.097 0.000 1.214 295 Y HN 0.348 nan 8.280 nan 0.000 0.455 296 L N 3.370 124.717 121.223 0.206 0.000 2.516 296 L HA 0.526 4.879 4.340 0.021 0.000 0.267 296 L C -1.616 175.358 176.870 0.173 0.000 0.957 296 L CA -0.417 54.526 54.840 0.172 0.000 0.860 296 L CB 1.516 43.648 42.059 0.122 0.000 1.265 296 L HN 0.615 nan 8.230 nan 0.000 0.403 297 L N 5.761 127.095 121.223 0.185 0.000 2.410 297 L HA 0.576 4.929 4.340 0.021 0.000 0.273 297 L C -0.305 176.695 176.870 0.216 0.000 1.144 297 L CA -0.267 54.692 54.840 0.199 0.000 0.863 297 L CB 0.884 43.050 42.059 0.178 0.000 1.140 297 L HN 0.551 nan 8.230 nan 0.000 0.463 298 V N -0.271 119.814 119.914 0.285 0.000 3.114 298 V HA 0.796 4.929 4.120 0.021 0.000 0.308 298 V C -1.016 175.351 176.094 0.454 0.000 1.168 298 V CA -0.679 61.821 62.300 0.335 0.000 1.015 298 V CB 2.401 34.422 31.823 0.330 0.000 1.050 298 V HN 0.739 nan 8.190 nan 0.000 0.433 299 D N 0.156 120.744 120.400 0.313 0.000 2.769 299 D HA 0.240 4.892 4.640 0.021 0.000 0.309 299 D C -1.513 174.491 176.300 -0.493 0.000 1.315 299 D CA -0.470 53.499 54.000 -0.051 0.000 0.780 299 D CB 2.140 43.035 40.800 0.158 0.000 1.312 299 D HN 0.792 nan 8.370 nan 0.000 0.437 300 Q N 0.847 120.149 119.800 -0.830 0.000 2.279 300 Q HA 0.547 4.899 4.340 0.021 0.000 0.256 300 Q C -0.326 175.506 176.000 -0.280 0.000 0.937 300 Q CA -0.160 55.238 55.803 -0.675 0.000 0.933 300 Q CB 1.524 29.799 28.738 -0.771 0.000 1.189 300 Q HN 0.290 nan 8.270 nan 0.000 0.417 301 R N 0.125 120.524 120.500 -0.168 0.000 2.663 301 R HA 0.378 4.731 4.340 0.021 0.000 0.267 301 R C -1.564 174.707 176.300 -0.048 0.000 1.038 301 R CA -1.052 55.002 56.100 -0.078 0.000 0.886 301 R CB 0.817 31.095 30.300 -0.037 0.000 1.249 301 R HN 0.445 nan 8.270 nan 0.000 0.463 302 D N 0.788 121.180 120.400 -0.014 0.000 2.423 302 D HA -0.048 4.605 4.640 0.021 0.000 0.238 302 D C 0.989 177.276 176.300 -0.022 0.000 1.142 302 D CA 0.154 54.156 54.000 0.004 0.000 0.884 302 D CB 1.135 41.971 40.800 0.060 0.000 1.199 302 D HN 0.632 nan 8.370 nan 0.000 0.438 303 E N 1.650 121.780 120.200 -0.116 0.000 2.114 303 E HA -0.250 4.112 4.350 0.021 0.000 0.199 303 E C 0.777 177.210 176.600 -0.279 0.000 1.008 303 E CA 1.188 57.401 56.400 -0.313 0.000 0.810 303 E CB -0.414 28.924 29.700 -0.602 0.000 0.739 303 E HN 0.644 nan 8.360 nan 0.000 0.456 304 W N 0.831 122.193 121.300 0.103 0.000 3.364 304 W HA 0.227 4.899 4.660 0.020 0.000 0.397 304 W C 0.462 177.065 176.519 0.140 0.000 1.107 304 W CA -0.965 56.483 57.345 0.172 0.000 1.892 304 W CB 0.635 30.171 29.460 0.128 0.000 1.027 304 W HN -0.165 nan 8.180 nan 0.000 0.761 305 R N 0.815 121.452 120.500 0.230 0.000 2.935 305 R HA 0.068 4.421 4.340 0.021 0.000 0.354 305 R C 1.350 177.671 176.300 0.035 0.000 1.206 305 R CA -0.036 56.119 56.100 0.092 0.000 1.082 305 R CB -1.078 29.259 30.300 0.063 0.000 1.431 305 R HN 0.501 nan 8.270 nan 0.000 0.582 306 H N -0.872 118.169 119.070 -0.047 0.000 2.546 306 H HA 0.143 4.713 4.556 0.022 0.000 0.277 306 H C 0.333 175.656 175.328 -0.008 0.000 1.004 306 H CA 0.416 56.387 56.048 -0.129 0.000 1.231 306 H CB 0.407 29.885 29.762 -0.474 0.000 1.382 306 H HN 0.057 nan 8.280 nan 0.000 0.580 307 K N 1.495 121.771 120.400 -0.207 0.000 2.358 307 K HA 0.076 4.409 4.320 0.021 0.000 0.200 307 K C 0.421 177.057 176.600 0.059 0.000 1.030 307 K CA 0.303 56.590 56.287 -0.001 0.000 1.097 307 K CB 0.845 33.353 32.500 0.014 0.000 0.862 307 K HN 0.336 nan 8.250 nan 0.000 0.534 308 T N -0.822 113.748 114.554 0.026 0.000 2.882 308 T HA 0.480 4.843 4.350 0.021 0.000 0.287 308 T C 0.492 175.233 174.700 0.067 0.000 1.014 308 T CA -0.922 61.202 62.100 0.040 0.000 1.049 308 T CB 1.578 70.461 68.868 0.025 0.000 1.001 308 T HN 0.096 nan 8.240 nan 0.000 0.525 309 A N 2.106 124.965 122.820 0.065 0.000 2.425 309 A HA 0.536 4.868 4.320 0.021 0.000 0.242 309 A C 0.558 178.192 177.584 0.083 0.000 1.077 309 A CA -0.534 51.550 52.037 0.080 0.000 0.781 309 A CB -0.159 18.881 19.000 0.068 0.000 1.020 309 A HN 0.860 nan 8.150 nan 0.000 0.494 310 S N -0.469 115.293 115.700 0.104 0.000 2.566 310 S HA 0.510 4.993 4.470 0.021 0.000 0.298 310 S C 0.664 175.317 174.600 0.087 0.000 1.083 310 S CA -0.703 57.578 58.200 0.135 0.000 0.978 310 S CB 1.756 65.072 63.200 0.193 0.000 1.073 310 S HN 0.652 nan 8.310 nan 0.000 0.491 311 R N 0.069 120.595 120.500 0.045 0.000 2.334 311 R HA 0.294 4.647 4.340 0.021 0.000 0.212 311 R C -0.813 175.206 176.300 -0.469 0.000 0.897 311 R CA 0.413 56.343 56.100 -0.284 0.000 1.056 311 R CB 0.242 30.241 30.300 -0.502 0.000 1.046 311 R HN 0.459 nan 8.270 nan 0.000 0.513 312 F N -0.619 119.425 119.950 0.157 0.000 2.561 312 F HA 0.499 5.040 4.527 0.023 0.000 0.321 312 F C -0.179 175.712 175.800 0.151 0.000 1.065 312 F CA -1.442 56.673 58.000 0.191 0.000 0.934 312 F CB 1.775 40.969 39.000 0.323 0.000 1.215 312 F HN -0.430 nan 8.300 nan 0.000 0.471 313 V N 3.118 123.203 119.914 0.284 0.000 2.409 313 V HA 0.420 4.552 4.120 0.021 0.000 0.290 313 V C -0.524 175.539 176.094 -0.053 0.000 1.017 313 V CA -0.892 61.499 62.300 0.152 0.000 0.841 313 V CB 1.599 33.543 31.823 0.201 0.000 1.003 313 V HN 0.650 nan 8.190 nan 0.000 0.426 314 V N 4.012 123.892 119.914 -0.056 0.000 2.644 314 V HA 0.840 4.973 4.120 0.021 0.000 0.295 314 V C -0.283 175.665 176.094 -0.243 0.000 1.053 314 V CA -0.456 61.726 62.300 -0.196 0.000 0.987 314 V CB 1.628 33.355 31.823 -0.159 0.000 1.006 314 V HN 0.478 nan 8.190 nan 0.000 0.472 315 V N 5.680 125.374 119.914 -0.367 0.000 2.588 315 V HA 0.744 4.876 4.120 0.021 0.000 0.304 315 V C -0.299 175.601 176.094 -0.323 0.000 1.042 315 V CA -0.455 61.581 62.300 -0.441 0.000 0.877 315 V CB 1.233 32.723 31.823 -0.555 0.000 0.996 315 V HN 1.103 nan 8.190 nan 0.000 0.425 316 L N 0.080 121.129 121.223 -0.291 0.000 2.466 316 L HA 0.704 5.056 4.340 0.021 0.000 0.258 316 L C -0.500 176.282 176.870 -0.148 0.000 0.973 316 L CA -0.691 54.040 54.840 -0.182 0.000 0.826 316 L CB 2.031 44.016 42.059 -0.125 0.000 1.372 316 L HN 0.521 nan 8.230 nan 0.000 0.409 317 D N 1.482 121.820 120.400 -0.103 0.000 2.450 317 D HA 0.148 4.800 4.640 0.021 0.000 0.247 317 D C 0.936 177.225 176.300 -0.018 0.000 1.162 317 D CA 0.769 54.734 54.000 -0.058 0.000 0.879 317 D CB 2.086 42.856 40.800 -0.050 0.000 1.163 317 D HN 0.840 nan 8.370 nan 0.000 0.472 318 A N 5.134 127.973 122.820 0.032 0.000 2.014 318 A HA -0.127 4.206 4.320 0.021 0.000 0.218 318 A C 2.050 179.659 177.584 0.041 0.000 1.163 318 A CA 0.892 52.974 52.037 0.076 0.000 0.652 318 A CB -0.027 19.099 19.000 0.209 0.000 0.808 318 A HN 0.638 nan 8.150 nan 0.000 0.449 319 K N -0.433 119.984 120.400 0.029 0.000 2.029 319 K HA -0.097 4.236 4.320 0.021 0.000 0.205 319 K C 2.230 178.829 176.600 -0.003 0.000 1.042 319 K CA 1.776 58.071 56.287 0.013 0.000 0.949 319 K CB -0.275 32.232 32.500 0.012 0.000 0.740 319 K HN 0.565 nan 8.250 nan 0.000 0.442 320 T N -2.958 111.589 114.554 -0.011 0.000 2.985 320 T HA 0.086 4.448 4.350 0.021 0.000 0.266 320 T C 1.472 176.156 174.700 -0.027 0.000 1.076 320 T CA 1.122 63.211 62.100 -0.020 0.000 1.135 320 T CB -0.057 68.796 68.868 -0.024 0.000 0.890 320 T HN 0.469 nan 8.240 nan 0.000 0.480 321 G N 1.655 110.438 108.800 -0.029 0.000 2.179 321 G HA2 -0.309 3.663 3.960 0.021 0.000 0.260 321 G HA3 -0.309 3.663 3.960 0.021 0.000 0.260 321 G C -0.086 174.781 174.900 -0.055 0.000 0.977 321 G CA 0.368 45.445 45.100 -0.038 0.000 0.641 321 G HN 1.022 nan 8.290 nan 0.000 0.533 322 E N 0.829 120.995 120.200 -0.056 0.000 2.376 322 E HA 0.332 4.695 4.350 0.021 0.000 0.266 322 E C 0.711 177.258 176.600 -0.087 0.000 1.009 322 E CA -0.608 55.752 56.400 -0.066 0.000 0.902 322 E CB 0.426 30.092 29.700 -0.056 0.000 0.972 322 E HN 0.462 nan 8.360 nan 0.000 0.439 323 R N 3.758 124.197 120.500 -0.101 0.000 2.623 323 R HA 0.039 4.392 4.340 0.021 0.000 0.271 323 R C 0.550 176.776 176.300 -0.124 0.000 1.043 323 R CA 0.153 56.175 56.100 -0.131 0.000 1.083 323 R CB 0.459 30.671 30.300 -0.146 0.000 0.974 323 R HN 0.747 nan 8.270 nan 0.000 0.436 324 L N 2.602 123.735 121.223 -0.151 0.000 2.467 324 L HA 0.442 4.795 4.340 0.021 0.000 0.213 324 L C 0.331 177.124 176.870 -0.128 0.000 1.053 324 L CA 0.261 55.025 54.840 -0.126 0.000 0.847 324 L CB 0.459 42.439 42.059 -0.131 0.000 1.075 324 L HN 0.742 nan 8.230 nan 0.000 0.479 325 A N 0.386 123.074 122.820 -0.220 0.000 2.605 325 A HA 0.639 4.972 4.320 0.021 0.000 0.294 325 A C -1.488 175.816 177.584 -0.466 0.000 1.062 325 A CA -0.506 51.355 52.037 -0.294 0.000 0.682 325 A CB 1.656 20.464 19.000 -0.321 0.000 1.278 325 A HN -0.010 nan 8.150 nan 0.000 0.410 326 K N 1.240 121.408 120.400 -0.388 0.000 2.601 326 K HA 0.676 5.009 4.320 0.021 0.000 0.249 326 K C -1.998 174.575 176.600 -0.046 0.000 0.966 326 K CA -0.379 55.731 56.287 -0.295 0.000 0.827 326 K CB 0.756 33.157 32.500 -0.165 0.000 1.178 326 K HN 0.423 nan 8.250 nan 0.000 0.437 327 F N 2.707 122.729 119.950 0.120 0.000 2.450 327 F HA 0.313 4.852 4.527 0.021 0.000 0.332 327 F C 0.361 176.248 175.800 0.145 0.000 1.093 327 F CA -1.163 56.901 58.000 0.107 0.000 1.003 327 F CB 1.470 40.501 39.000 0.052 0.000 1.151 327 F HN 0.461 nan 8.300 nan 0.000 0.474 328 E N 3.480 123.847 120.200 0.278 0.000 2.081 328 E HA 0.200 4.562 4.350 0.021 0.000 0.281 328 E C 0.109 176.674 176.600 -0.059 0.000 0.986 328 E CA -0.431 55.955 56.400 -0.024 0.000 0.796 328 E CB 1.321 30.972 29.700 -0.083 0.000 1.085 328 E HN 0.500 nan 8.360 nan 0.000 0.398 329 M N 2.081 121.600 119.600 -0.136 0.000 2.394 329 M HA 0.045 4.537 4.480 0.021 0.000 0.264 329 M C 1.433 177.674 176.300 -0.098 0.000 1.073 329 M CA 1.282 56.537 55.300 -0.075 0.000 1.111 329 M CB -1.164 31.374 32.600 -0.104 0.000 1.401 329 M HN 0.943 nan 8.290 nan 0.000 0.448 330 G N 0.657 109.304 108.800 -0.255 0.000 2.155 330 G HA2 -0.259 3.714 3.960 0.021 0.000 0.257 330 G HA3 -0.259 3.714 3.960 0.021 0.000 0.257 330 G C -0.063 174.428 174.900 -0.682 0.000 0.983 330 G CA 0.869 45.730 45.100 -0.398 0.000 0.676 330 G HN 0.566 nan 8.290 nan 0.000 0.528 331 H N -1.110 117.807 119.070 -0.255 0.000 2.960 331 H HA 0.583 5.153 4.556 0.023 0.000 0.338 331 H C -0.722 174.518 175.328 -0.145 0.000 1.261 331 H CA -0.975 54.920 56.048 -0.254 0.000 1.136 331 H CB 0.837 30.296 29.762 -0.505 0.000 1.875 331 H HN 0.036 nan 8.280 nan 0.000 0.550 332 E N 1.790 122.039 120.200 0.082 0.000 2.003 332 E HA 0.138 4.501 4.350 0.021 0.000 0.279 332 E C -0.364 176.297 176.600 0.102 0.000 1.132 332 E CA -0.119 56.321 56.400 0.065 0.000 0.888 332 E CB 0.437 30.175 29.700 0.063 0.000 1.056 332 E HN 0.239 nan 8.360 nan 0.000 0.399 333 I N 2.708 123.335 120.570 0.095 0.000 2.377 333 I HA 0.149 4.331 4.170 0.021 0.000 0.293 333 I C 1.124 177.314 176.117 0.121 0.000 0.987 333 I CA -0.443 60.932 61.300 0.125 0.000 1.185 333 I CB 1.280 39.351 38.000 0.118 0.000 1.341 333 I HN 0.347 nan 8.210 nan 0.000 0.455 334 D N 2.591 123.066 120.400 0.125 0.000 2.463 334 D HA 0.077 4.730 4.640 0.021 0.000 0.237 334 D C 0.117 176.519 176.300 0.170 0.000 1.013 334 D CA 0.677 54.759 54.000 0.136 0.000 0.910 334 D CB 0.998 41.856 40.800 0.096 0.000 1.080 334 D HN 0.366 nan 8.370 nan 0.000 0.498 335 S N 0.308 116.103 115.700 0.159 0.000 2.526 335 S HA 0.587 5.070 4.470 0.021 0.000 0.293 335 S C -0.307 174.392 174.600 0.165 0.000 1.092 335 S CA -0.731 57.571 58.200 0.170 0.000 0.980 335 S CB 2.194 65.503 63.200 0.182 0.000 1.048 335 S HN 0.160 nan 8.310 nan 0.000 0.483 336 I N 0.886 121.555 120.570 0.165 0.000 2.509 336 I HA 0.747 4.930 4.170 0.021 0.000 0.293 336 I C -0.629 175.590 176.117 0.171 0.000 1.020 336 I CA -0.551 60.848 61.300 0.165 0.000 1.088 336 I CB 1.945 40.033 38.000 0.147 0.000 1.267 336 I HN 0.388 nan 8.210 nan 0.000 0.430 337 N N 3.199 122.019 118.700 0.199 0.000 2.831 337 N HA 0.758 5.511 4.740 0.021 0.000 0.276 337 N C -1.556 174.043 175.510 0.148 0.000 1.416 337 N CA -0.385 52.780 53.050 0.192 0.000 0.799 337 N CB 2.731 41.355 38.487 0.228 0.000 1.554 337 N HN 0.711 nan 8.380 nan 0.000 0.541 338 V N -1.124 118.852 119.914 0.102 0.000 2.789 338 V HA 0.706 4.838 4.120 0.021 0.000 0.311 338 V C 0.057 176.224 176.094 0.122 0.000 1.073 338 V CA -0.882 61.403 62.300 -0.026 0.000 0.921 338 V CB 1.059 32.746 31.823 -0.227 0.000 1.009 338 V HN 0.720 nan 8.190 nan 0.000 0.426 339 S N 3.090 118.840 115.700 0.082 0.000 2.579 339 S HA 0.282 4.765 4.470 0.021 0.000 0.275 339 S C 0.383 175.021 174.600 0.063 0.000 1.345 339 S CA -0.457 57.829 58.200 0.142 0.000 1.031 339 S CB 1.063 64.340 63.200 0.129 0.000 0.892 339 S HN 0.845 nan 8.310 nan 0.000 0.529 340 Q N 0.804 120.598 119.800 -0.010 0.000 2.319 340 Q HA 0.103 4.455 4.340 0.021 0.000 0.202 340 Q C -0.037 175.896 176.000 -0.112 0.000 0.896 340 Q CA 0.059 55.725 55.803 -0.229 0.000 0.942 340 Q CB -0.167 28.463 28.738 -0.180 0.000 1.083 340 Q HN 0.898 nan 8.270 nan 0.000 0.510 341 D N -0.356 120.086 120.400 0.070 0.000 2.414 341 D HA -0.036 4.617 4.640 0.021 0.000 0.259 341 D C 0.976 177.403 176.300 0.211 0.000 1.269 341 D CA -0.372 53.695 54.000 0.112 0.000 1.028 341 D CB 0.914 41.758 40.800 0.073 0.000 1.093 341 D HN -0.185 nan 8.370 nan 0.000 0.545 342 E N -0.551 119.718 120.200 0.116 0.000 2.051 342 E HA -0.140 4.223 4.350 0.021 0.000 0.192 342 E C 0.058 176.674 176.600 0.027 0.000 0.991 342 E CA 0.983 57.430 56.400 0.079 0.000 0.799 342 E CB 0.133 29.859 29.700 0.044 0.000 0.748 342 E HN 0.352 nan 8.360 nan 0.000 0.449 343 K N 1.782 122.194 120.400 0.020 0.000 2.484 343 K HA 0.284 4.617 4.320 0.021 0.000 0.226 343 K C -2.426 174.170 176.600 -0.007 0.000 1.031 343 K CA -1.594 54.687 56.287 -0.011 0.000 1.026 343 K CB 1.752 34.244 32.500 -0.012 0.000 1.412 343 K HN 0.120 nan 8.250 nan 0.000 0.492 344 P HA 0.220 nan 4.420 nan 0.000 0.278 344 P C -0.496 176.756 177.300 -0.081 0.000 1.258 344 P CA -0.570 62.538 63.100 0.013 0.000 0.811 344 P CB 1.108 32.886 31.700 0.130 0.000 1.063 345 L N 0.690 121.799 121.223 -0.190 0.000 2.379 345 L HA 0.354 4.706 4.340 0.021 0.000 0.269 345 L C 0.482 177.090 176.870 -0.436 0.000 1.084 345 L CA -1.081 53.549 54.840 -0.351 0.000 0.802 345 L CB 0.532 42.253 42.059 -0.562 0.000 1.175 345 L HN 0.228 nan 8.230 nan 0.000 0.448 346 L N 2.674 123.719 121.223 -0.296 0.000 2.257 346 L HA 0.381 4.733 4.340 0.021 0.000 0.290 346 L C -0.924 175.847 176.870 -0.165 0.000 1.044 346 L CA -0.012 54.702 54.840 -0.210 0.000 0.810 346 L CB 0.238 42.281 42.059 -0.027 0.000 1.193 346 L HN 0.203 nan 8.230 nan 0.000 0.425 347 Y N 3.965 124.300 120.300 0.058 0.000 2.313 347 Y HA 0.642 5.205 4.550 0.022 0.000 0.332 347 Y C 0.462 176.428 175.900 0.110 0.000 1.071 347 Y CA -0.608 57.546 58.100 0.090 0.000 1.169 347 Y CB 1.479 39.971 38.460 0.054 0.000 1.192 347 Y HN 0.692 nan 8.280 nan 0.000 0.487 348 A N 4.553 127.574 122.820 0.336 0.000 2.410 348 A HA 0.591 4.923 4.320 0.021 0.000 0.289 348 A C -1.810 175.939 177.584 0.275 0.000 1.200 348 A CA -0.607 51.592 52.037 0.269 0.000 0.751 348 A CB 0.498 19.637 19.000 0.232 0.000 1.161 348 A HN 0.626 nan 8.150 nan 0.000 0.459 349 L N 2.763 124.100 121.223 0.189 0.000 2.272 349 L HA 0.650 5.003 4.340 0.021 0.000 0.289 349 L C 0.243 177.186 176.870 0.121 0.000 1.032 349 L CA 0.120 55.025 54.840 0.108 0.000 0.810 349 L CB 1.693 43.788 42.059 0.060 0.000 1.205 349 L HN 0.507 nan 8.230 nan 0.000 0.422 350 S N 2.700 118.470 115.700 0.117 0.000 2.404 350 S HA 0.248 4.731 4.470 0.021 0.000 0.309 350 S C 1.107 175.719 174.600 0.020 0.000 1.076 350 S CA -0.231 58.040 58.200 0.117 0.000 1.095 350 S CB 0.506 63.845 63.200 0.232 0.000 0.972 350 S HN 0.868 nan 8.310 nan 0.000 0.484 351 T N 4.681 119.234 114.554 -0.001 0.000 2.720 351 T HA -0.083 4.279 4.350 0.021 0.000 0.268 351 T C 2.055 176.754 174.700 -0.003 0.000 1.037 351 T CA 1.679 63.747 62.100 -0.053 0.000 1.144 351 T CB -0.753 68.054 68.868 -0.102 0.000 0.864 351 T HN 0.766 nan 8.240 nan 0.000 0.444 352 G N 1.727 110.546 108.800 0.031 0.000 2.440 352 G HA2 -0.216 3.757 3.960 0.021 0.000 0.218 352 G HA3 -0.216 3.757 3.960 0.021 0.000 0.218 352 G C 1.175 176.094 174.900 0.032 0.000 1.154 352 G CA 1.026 46.151 45.100 0.042 0.000 0.767 352 G HN 0.432 nan 8.290 nan 0.000 0.552 353 D N 0.305 120.726 120.400 0.035 0.000 2.348 353 D HA 0.078 4.731 4.640 0.021 0.000 0.211 353 D C 0.775 177.034 176.300 -0.068 0.000 0.998 353 D CA 0.196 54.205 54.000 0.016 0.000 0.873 353 D CB 0.056 40.911 40.800 0.090 0.000 0.925 353 D HN 0.295 nan 8.370 nan 0.000 0.524 354 K N -0.162 120.184 120.400 -0.090 0.000 3.096 354 K HA -0.121 4.212 4.320 0.021 0.000 0.266 354 K C -0.750 175.692 176.600 -0.263 0.000 1.043 354 K CA 0.600 56.786 56.287 -0.169 0.000 0.758 354 K CB -2.103 30.299 32.500 -0.163 0.000 1.260 354 K HN 0.059 nan 8.250 nan 0.000 0.481 355 T N 0.675 115.050 114.554 -0.298 0.000 2.881 355 T HA 0.447 4.809 4.350 0.021 0.000 0.290 355 T C -0.959 173.398 174.700 -0.571 0.000 1.000 355 T CA -0.860 60.932 62.100 -0.513 0.000 0.978 355 T CB 1.524 69.915 68.868 -0.795 0.000 0.997 355 T HN 0.225 nan 8.240 nan 0.000 0.443 356 L N 4.500 125.436 121.223 -0.479 0.000 2.278 356 L HA 0.470 4.822 4.340 0.021 0.000 0.287 356 L C -1.331 175.313 176.870 -0.378 0.000 1.072 356 L CA -0.236 54.424 54.840 -0.299 0.000 0.819 356 L CB -0.316 41.639 42.059 -0.174 0.000 1.176 356 L HN 0.560 nan 8.230 nan 0.000 0.435 357 Y N 5.740 126.056 120.300 0.027 0.000 2.327 357 Y HA 0.434 4.999 4.550 0.025 0.000 0.336 357 Y C 0.207 176.217 175.900 0.184 0.000 1.035 357 Y CA -0.390 57.745 58.100 0.058 0.000 1.165 357 Y CB 0.717 39.237 38.460 0.100 0.000 1.181 357 Y HN 0.430 nan 8.280 nan 0.000 0.494 358 I N 5.018 125.691 120.570 0.171 0.000 2.307 358 I HA 0.218 4.401 4.170 0.021 0.000 0.289 358 I C -0.162 175.932 176.117 -0.038 0.000 1.021 358 I CA -0.236 61.137 61.300 0.121 0.000 1.224 358 I CB 0.263 38.319 38.000 0.093 0.000 1.376 358 I HN 0.611 nan 8.210 nan 0.000 0.470 359 H N 4.261 123.301 119.070 -0.050 0.000 2.573 359 H HA 0.208 4.776 4.556 0.021 0.000 0.351 359 H C -0.789 174.457 175.328 -0.136 0.000 1.163 359 H CA -0.788 55.213 56.048 -0.079 0.000 1.205 359 H CB 2.482 32.206 29.762 -0.063 0.000 1.605 359 H HN 0.479 nan 8.280 nan 0.000 0.525 360 D N 1.303 121.685 120.400 -0.030 0.000 2.358 360 D HA 0.058 4.710 4.640 0.021 0.000 0.258 360 D C 0.825 177.081 176.300 -0.074 0.000 1.223 360 D CA 0.033 53.992 54.000 -0.069 0.000 0.886 360 D CB 1.150 41.898 40.800 -0.088 0.000 1.120 360 D HN 0.664 nan 8.370 nan 0.000 0.482 361 A N 4.366 127.167 122.820 -0.032 0.000 1.930 361 A HA -0.185 4.147 4.320 0.021 0.000 0.217 361 A C 1.902 179.562 177.584 0.128 0.000 1.175 361 A CA 1.398 53.485 52.037 0.084 0.000 0.627 361 A CB -0.253 18.803 19.000 0.094 0.000 0.815 361 A HN 0.644 nan 8.150 nan 0.000 0.443 362 E N 1.071 121.293 120.200 0.037 0.000 2.023 362 E HA -0.171 4.192 4.350 0.021 0.000 0.196 362 E C 2.216 178.823 176.600 0.013 0.000 1.003 362 E CA 2.314 58.743 56.400 0.049 0.000 0.809 362 E CB -0.363 29.339 29.700 0.003 0.000 0.755 362 E HN 0.624 nan 8.360 nan 0.000 0.449 363 S N -1.402 114.220 115.700 -0.130 0.000 2.496 363 S HA 0.138 4.620 4.470 0.021 0.000 0.224 363 S C 1.778 175.960 174.600 -0.696 0.000 0.996 363 S CA 0.619 58.686 58.200 -0.221 0.000 0.927 363 S CB -0.214 62.896 63.200 -0.150 0.000 0.774 363 S HN 0.620 nan 8.310 nan 0.000 0.524 364 G N 1.077 109.123 108.800 -1.256 0.000 2.166 364 G HA2 -0.303 3.670 3.960 0.021 0.000 0.260 364 G HA3 -0.303 3.670 3.960 0.021 0.000 0.260 364 G C -0.148 174.485 174.900 -0.445 0.000 0.986 364 G CA 0.531 44.613 45.100 -1.696 0.000 0.683 364 G HN 0.650 nan 8.290 nan 0.000 0.527 365 E N 0.526 120.586 120.200 -0.232 0.000 2.301 365 E HA 0.293 4.655 4.350 0.021 0.000 0.275 365 E C 0.078 176.615 176.600 -0.104 0.000 1.030 365 E CA -0.515 55.830 56.400 -0.091 0.000 0.852 365 E CB 0.538 30.172 29.700 -0.109 0.000 1.060 365 E HN 0.420 nan 8.360 nan 0.000 0.401 366 E N 4.858 124.926 120.200 -0.221 0.000 2.166 366 E HA 0.033 4.396 4.350 0.021 0.000 0.279 366 E C 0.666 177.115 176.600 -0.252 0.000 1.095 366 E CA -0.134 55.948 56.400 -0.530 0.000 0.888 366 E CB 0.471 29.902 29.700 -0.447 0.000 1.041 366 E HN 0.563 nan 8.360 nan 0.000 0.414 367 L N 4.765 125.856 121.223 -0.220 0.000 2.202 367 L HA 0.144 4.497 4.340 0.021 0.000 0.205 367 L C 1.375 178.198 176.870 -0.078 0.000 1.083 367 L CA 0.495 55.266 54.840 -0.114 0.000 0.790 367 L CB -0.300 41.707 42.059 -0.087 0.000 0.942 367 L HN 0.560 nan 8.230 nan 0.000 0.452 368 R N -0.353 120.102 120.500 -0.075 0.000 2.835 368 R HA 0.516 4.869 4.340 0.021 0.000 0.271 368 R C -1.429 174.856 176.300 -0.025 0.000 1.013 368 R CA -0.394 55.684 56.100 -0.038 0.000 0.876 368 R CB 1.458 31.738 30.300 -0.034 0.000 1.348 368 R HN -0.075 nan 8.270 nan 0.000 0.453 369 S N -0.188 115.480 115.700 -0.054 0.000 2.537 369 S HA 0.575 5.058 4.470 0.021 0.000 0.271 369 S C -1.401 173.087 174.600 -0.187 0.000 1.148 369 S CA -0.662 57.449 58.200 -0.149 0.000 0.868 369 S CB 2.186 65.297 63.200 -0.148 0.000 1.115 369 S HN 0.515 nan 8.310 nan 0.000 0.461 370 V N 3.966 123.717 119.914 -0.271 0.000 2.443 370 V HA 0.541 4.674 4.120 0.021 0.000 0.293 370 V C -0.271 175.622 176.094 -0.334 0.000 1.021 370 V CA -0.743 61.409 62.300 -0.248 0.000 0.848 370 V CB 0.923 32.623 31.823 -0.204 0.000 0.998 370 V HN 1.032 nan 8.190 nan 0.000 0.424 371 N N 2.793 121.320 118.700 -0.289 0.000 2.643 371 N HA 0.333 5.086 4.740 0.021 0.000 0.305 371 N C 0.024 175.351 175.510 -0.306 0.000 1.283 371 N CA -0.877 51.995 53.050 -0.297 0.000 0.946 371 N CB 0.241 38.600 38.487 -0.215 0.000 1.149 371 N HN 0.569 nan 8.380 nan 0.000 0.600 372 Q N -1.124 118.513 119.800 -0.271 0.000 2.451 372 Q HA -0.149 4.204 4.340 0.021 0.000 0.305 372 Q C -0.817 174.891 176.000 -0.486 0.000 1.345 372 Q CA 0.346 55.980 55.803 -0.282 0.000 0.854 372 Q CB -1.883 26.738 28.738 -0.194 0.000 1.162 372 Q HN 0.488 nan 8.270 nan 0.000 0.440 373 L N 0.548 121.427 121.223 -0.573 0.000 2.598 373 L HA 0.326 4.679 4.340 0.021 0.000 0.241 373 L C 1.397 177.872 176.870 -0.659 0.000 1.244 373 L CA 0.375 54.612 54.840 -1.005 0.000 1.198 373 L CB -0.417 41.158 42.059 -0.806 0.000 1.448 373 L HN 0.607 nan 8.230 nan 0.000 0.406 374 G N 0.504 109.053 108.800 -0.418 0.000 2.547 374 G HA2 -0.314 3.658 3.960 0.021 0.000 0.271 374 G HA3 -0.314 3.658 3.960 0.021 0.000 0.271 374 G C 0.540 175.225 174.900 -0.359 0.000 1.209 374 G CA 0.158 45.140 45.100 -0.197 0.000 0.959 374 G HN 0.545 nan 8.290 nan 0.000 0.563 375 H N 0.544 119.614 119.070 0.000 0.000 2.695 375 H HA 0.351 4.915 4.556 0.013 0.000 0.267 375 H C 1.795 177.090 175.328 -0.056 0.000 0.973 375 H CA 1.141 57.191 56.048 0.003 0.000 1.223 375 H CB 1.073 30.865 29.762 0.049 0.000 1.442 375 H HN 1.127 nan 8.280 nan 0.000 0.478 376 G N 2.709 111.423 108.800 -0.142 0.000 4.613 376 G HA2 0.151 4.124 3.960 0.021 0.000 0.232 376 G HA3 0.151 4.124 3.960 0.021 0.000 0.232 376 G C -2.999 171.662 174.900 -0.398 0.000 0.947 376 G CA -0.750 44.047 45.100 -0.505 0.000 0.715 376 G HN -0.072 nan 8.290 nan 0.000 0.518 377 P HA 0.099 nan 4.420 nan 0.000 0.267 377 P C -0.134 177.066 177.300 -0.166 0.000 1.205 377 P CA 0.493 63.503 63.100 -0.149 0.000 0.765 377 P CB 1.853 33.477 31.700 -0.127 0.000 0.828 378 Q N 1.025 120.746 119.800 -0.132 0.000 2.215 378 Q HA 0.188 4.540 4.340 0.021 0.000 0.257 378 Q C -0.275 175.803 176.000 0.129 0.000 0.792 378 Q CA 0.119 55.835 55.803 -0.145 0.000 0.958 378 Q CB 1.112 29.522 28.738 -0.546 0.000 1.158 378 Q HN 0.240 nan 8.270 nan 0.000 0.490 379 V N 2.241 122.227 119.914 0.120 0.000 2.407 379 V HA 0.431 4.564 4.120 0.021 0.000 0.291 379 V C -0.724 175.438 176.094 0.114 0.000 1.018 379 V CA -0.534 61.876 62.300 0.183 0.000 0.842 379 V CB 1.694 33.639 31.823 0.204 0.000 0.996 379 V HN 0.146 nan 8.190 nan 0.000 0.426 380 I N 4.080 124.719 120.570 0.114 0.000 2.339 380 I HA 0.566 4.749 4.170 0.021 0.000 0.290 380 I C 0.006 176.166 176.117 0.073 0.000 0.994 380 I CA -0.080 61.255 61.300 0.059 0.000 1.191 380 I CB 1.791 39.826 38.000 0.058 0.000 1.343 380 I HN 0.479 nan 8.210 nan 0.000 0.458 381 T N 3.550 118.142 114.554 0.064 0.000 2.879 381 T HA 0.541 4.904 4.350 0.021 0.000 0.290 381 T C -0.046 174.731 174.700 0.127 0.000 0.993 381 T CA -0.712 61.432 62.100 0.072 0.000 0.975 381 T CB 1.769 70.643 68.868 0.009 0.000 0.981 381 T HN 0.750 nan 8.240 nan 0.000 0.439 382 T N -0.281 114.339 114.554 0.111 0.000 2.926 382 T HA 0.874 5.237 4.350 0.021 0.000 0.289 382 T C -0.386 174.374 174.700 0.101 0.000 1.054 382 T CA -1.037 61.144 62.100 0.135 0.000 1.015 382 T CB 1.733 70.693 68.868 0.152 0.000 1.167 382 T HN 0.702 nan 8.240 nan 0.000 0.526 383 A N 0.700 123.579 122.820 0.098 0.000 2.312 383 A HA 0.590 4.922 4.320 0.021 0.000 0.326 383 A C -0.271 177.337 177.584 0.040 0.000 1.172 383 A CA -0.664 51.402 52.037 0.049 0.000 0.821 383 A CB 0.698 19.721 19.000 0.038 0.000 1.166 383 A HN 0.861 nan 8.150 nan 0.000 0.493 384 D N 3.085 123.499 120.400 0.023 0.000 2.500 384 D HA 0.326 4.978 4.640 0.021 0.000 0.219 384 D C 0.705 177.007 176.300 0.003 0.000 1.137 384 D CA -0.061 53.940 54.000 0.002 0.000 0.946 384 D CB 0.376 41.172 40.800 -0.006 0.000 1.022 384 D HN 0.510 nan 8.370 nan 0.000 0.518 385 M N 1.028 120.633 119.600 0.009 0.000 2.476 385 M HA 0.151 4.643 4.480 0.021 0.000 0.262 385 M C 1.457 177.764 176.300 0.011 0.000 1.111 385 M CA 0.082 55.389 55.300 0.012 0.000 1.127 385 M CB 0.279 32.891 32.600 0.020 0.000 1.376 385 M HN 0.210 nan 8.290 nan 0.000 0.465 386 G N 0.000 108.804 108.800 0.007 0.000 5.446 386 G HA2 0.000 3.973 3.960 0.021 0.000 0.244 386 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 386 G CA 0.000 45.105 45.100 0.009 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925