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 1mg2_1_I DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE AAAVTQQFVI 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 0.000 176.590 176.600 -0.016 0.000 1.382 5 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 5 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 6 A N 1.380 124.186 122.820 -0.023 0.000 2.288 6 A HA 0.634 4.954 4.320 0.000 0.000 0.320 6 A C -0.556 177.006 177.584 -0.036 0.000 1.217 6 A CA -0.316 51.706 52.037 -0.026 0.000 0.840 6 A CB 0.879 19.861 19.000 -0.029 0.000 1.179 6 A HN 0.198 nan 8.150 nan 0.000 0.504 7 E N 1.646 121.827 120.200 -0.031 0.000 2.191 7 E HA 0.395 4.745 4.350 0.000 0.000 0.263 7 E C -0.157 176.421 176.600 -0.036 0.000 0.881 7 E CA -0.598 55.780 56.400 -0.037 0.000 0.757 7 E CB 1.921 31.604 29.700 -0.029 0.000 1.147 7 E HN 0.793 nan 8.360 nan 0.000 0.414 8 T N -0.364 114.159 114.554 -0.051 0.000 2.828 8 T HA -0.004 4.346 4.350 0.000 0.000 0.290 8 T C 1.197 175.876 174.700 -0.035 0.000 1.019 8 T CA -0.327 61.745 62.100 -0.047 0.000 1.031 8 T CB 1.563 70.385 68.868 -0.076 0.000 1.001 8 T HN 0.564 nan 8.240 nan 0.000 0.531 9 Q N 1.076 120.861 119.800 -0.025 0.000 2.077 9 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 9 Q C 2.436 178.420 176.000 -0.027 0.000 0.989 9 Q CA 2.046 57.837 55.803 -0.021 0.000 0.853 9 Q CB -0.846 27.882 28.738 -0.016 0.000 0.907 9 Q HN 0.935 nan 8.270 nan 0.000 0.418 10 A N 0.589 123.389 122.820 -0.034 0.000 1.851 10 A HA -0.310 4.010 4.320 0.000 0.000 0.216 10 A C 1.951 179.514 177.584 -0.036 0.000 1.195 10 A CA 2.000 54.016 52.037 -0.035 0.000 0.622 10 A CB -0.919 18.056 19.000 -0.043 0.000 0.831 10 A HN 0.602 nan 8.150 nan 0.000 0.444 11 Q N -0.924 118.849 119.800 -0.044 0.000 2.197 11 Q HA -0.235 4.105 4.340 0.000 0.000 0.207 11 Q C 2.049 178.030 176.000 -0.032 0.000 0.984 11 Q CA 1.653 57.431 55.803 -0.042 0.000 0.869 11 Q CB -0.183 28.524 28.738 -0.053 0.000 0.906 11 Q HN 0.851 nan 8.270 nan 0.000 0.426 12 E N -0.160 120.022 120.200 -0.029 0.000 2.107 12 E HA -0.129 4.221 4.350 0.000 0.000 0.191 12 E C 1.588 178.176 176.600 -0.019 0.000 0.982 12 E CA 1.290 57.677 56.400 -0.022 0.000 0.809 12 E CB 0.249 29.937 29.700 -0.020 0.000 0.756 12 E HN 0.274 nan 8.360 nan 0.000 0.459 13 T N 0.816 115.358 114.554 -0.020 0.000 2.821 13 T HA -0.134 4.216 4.350 0.000 0.000 0.267 13 T C 1.733 176.422 174.700 -0.018 0.000 1.046 13 T CA 1.185 63.274 62.100 -0.018 0.000 1.139 13 T CB -0.090 68.767 68.868 -0.018 0.000 0.871 13 T HN 0.238 nan 8.240 nan 0.000 0.454 14 Q N 0.439 120.227 119.800 -0.020 0.000 2.046 14 Q HA 0.015 4.355 4.340 0.000 0.000 0.200 14 Q C 2.783 178.773 176.000 -0.017 0.000 0.975 14 Q CA 1.350 57.141 55.803 -0.020 0.000 0.836 14 Q CB -0.501 28.223 28.738 -0.024 0.000 0.896 14 Q HN 0.559 nan 8.270 nan 0.000 0.428 15 G N 0.931 109.720 108.800 -0.018 0.000 2.440 15 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 15 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 15 G C 1.274 176.166 174.900 -0.013 0.000 1.154 15 G CA 0.778 45.868 45.100 -0.016 0.000 0.767 15 G HN 0.291 nan 8.290 nan 0.000 0.552 16 Q N 0.158 119.950 119.800 -0.013 0.000 2.079 16 Q HA 0.083 4.423 4.340 0.000 0.000 0.200 16 Q C 3.023 179.017 176.000 -0.010 0.000 0.974 16 Q CA 1.161 56.958 55.803 -0.011 0.000 0.840 16 Q CB -0.263 28.468 28.738 -0.011 0.000 0.898 16 Q HN 0.465 nan 8.270 nan 0.000 0.430 17 A N 1.207 124.021 122.820 -0.011 0.000 1.902 17 A HA -0.151 4.169 4.320 0.000 0.000 0.217 17 A C 2.298 179.877 177.584 -0.009 0.000 1.181 17 A CA 1.668 53.699 52.037 -0.010 0.000 0.623 17 A CB -0.822 18.171 19.000 -0.011 0.000 0.818 17 A HN 0.399 nan 8.150 nan 0.000 0.443 18 A N -0.304 122.510 122.820 -0.010 0.000 1.930 18 A HA 0.211 4.531 4.320 0.000 0.000 0.217 18 A C 2.473 180.052 177.584 -0.008 0.000 1.175 18 A CA 1.921 53.952 52.037 -0.009 0.000 0.627 18 A CB -0.900 18.094 19.000 -0.010 0.000 0.815 18 A HN 0.995 nan 8.150 nan 0.000 0.443 19 A N -0.250 122.565 122.820 -0.008 0.000 1.877 19 A HA -0.130 4.191 4.320 0.000 0.000 0.216 19 A C 2.187 179.767 177.584 -0.006 0.000 1.186 19 A CA 1.851 53.884 52.037 -0.007 0.000 0.620 19 A CB -0.435 18.561 19.000 -0.007 0.000 0.822 19 A HN 0.416 nan 8.150 nan 0.000 0.443 20 R N -0.195 120.301 120.500 -0.006 0.000 2.091 20 R HA -0.080 4.260 4.340 0.000 0.000 0.238 20 R C 2.370 178.667 176.300 -0.005 0.000 1.136 20 R CA 1.663 57.760 56.100 -0.006 0.000 0.959 20 R CB -0.695 29.601 30.300 -0.006 0.000 0.856 20 R HN 0.526 nan 8.270 nan 0.000 0.437 21 A N 0.174 122.991 122.820 -0.005 0.000 1.858 21 A HA -0.090 4.230 4.320 0.000 0.000 0.216 21 A C 2.324 179.905 177.584 -0.004 0.000 1.190 21 A CA 1.780 53.814 52.037 -0.005 0.000 0.617 21 A CB -1.111 17.886 19.000 -0.005 0.000 0.827 21 A HN 0.397 nan 8.150 nan 0.000 0.443 22 A N -0.084 122.733 122.820 -0.005 0.000 1.883 22 A HA 0.085 4.405 4.320 0.000 0.000 0.217 22 A C 2.538 180.120 177.584 -0.004 0.000 1.186 22 A CA 2.471 54.505 52.037 -0.004 0.000 0.624 22 A CB -1.176 17.821 19.000 -0.005 0.000 0.822 22 A HN 1.173 nan 8.150 nan 0.000 0.444 23 A N -0.301 122.516 122.820 -0.004 0.000 1.940 23 A HA 0.114 4.434 4.320 0.000 0.000 0.219 23 A C 2.499 180.081 177.584 -0.003 0.000 1.176 23 A CA 2.287 54.322 52.037 -0.004 0.000 0.631 23 A CB -1.001 17.997 19.000 -0.004 0.000 0.814 23 A HN 1.088 nan 8.150 nan 0.000 0.446 24 A N -0.134 122.684 122.820 -0.003 0.000 1.855 24 A HA -0.172 4.148 4.320 0.000 0.000 0.215 24 A C 1.847 179.429 177.584 -0.003 0.000 1.191 24 A CA 1.903 53.938 52.037 -0.003 0.000 0.613 24 A CB -0.684 18.314 19.000 -0.003 0.000 0.829 24 A HN 0.421 nan 8.150 nan 0.000 0.442 25 D N -0.231 120.167 120.400 -0.003 0.000 2.123 25 D HA -0.143 4.497 4.640 0.000 0.000 0.196 25 D C 1.895 178.193 176.300 -0.002 0.000 0.992 25 D CA 0.869 54.868 54.000 -0.002 0.000 0.833 25 D CB -0.331 40.468 40.800 -0.002 0.000 0.954 25 D HN 0.379 nan 8.370 nan 0.000 0.455 26 L N 0.430 121.651 121.223 -0.002 0.000 1.989 26 L HA -0.207 4.133 4.340 0.000 0.000 0.211 26 L C 2.132 179.001 176.870 -0.002 0.000 1.071 26 L CA 1.587 56.426 54.840 -0.002 0.000 0.749 26 L CB -0.328 41.730 42.059 -0.002 0.000 0.890 26 L HN -0.003 nan 8.230 nan 0.000 0.431 27 A N -0.840 121.978 122.820 -0.002 0.000 2.125 27 A HA -0.063 4.257 4.320 0.000 0.000 0.219 27 A C 2.081 179.664 177.584 -0.002 0.000 1.156 27 A CA 1.473 53.509 52.037 -0.002 0.000 0.671 27 A CB -0.506 18.492 19.000 -0.002 0.000 0.794 27 A HN 0.563 nan 8.150 nan 0.000 0.459 28 A N -2.145 120.675 122.820 -0.002 0.000 2.252 28 A HA 0.454 4.774 4.320 0.000 0.000 0.213 28 A C 1.631 179.215 177.584 -0.001 0.000 1.188 28 A CA 1.049 53.085 52.037 -0.001 0.000 0.863 28 A CB -0.470 18.529 19.000 -0.001 0.000 0.893 28 A HN 1.817 nan 8.150 nan 0.000 0.495 29 G N -0.451 108.348 108.800 -0.001 0.000 2.171 29 G HA2 -0.184 3.776 3.960 0.000 0.000 0.238 29 G HA3 -0.184 3.776 3.960 0.000 0.000 0.238 29 G C -0.244 174.655 174.900 -0.001 0.000 1.039 29 G CA 0.025 45.124 45.100 -0.001 0.000 0.759 29 G HN 0.411 nan 8.290 nan 0.000 0.501 30 Q N 0.765 120.564 119.800 -0.001 0.000 2.274 30 Q HA 0.347 4.687 4.340 0.000 0.000 0.256 30 Q C -0.080 175.920 176.000 -0.001 0.000 0.927 30 Q CA -0.304 55.498 55.803 -0.001 0.000 0.939 30 Q CB 1.283 30.021 28.738 -0.001 0.000 1.201 30 Q HN 0.411 nan 8.270 nan 0.000 0.426 31 D N 1.466 121.865 120.400 -0.001 0.000 2.339 31 D HA 0.145 4.785 4.640 0.000 0.000 0.245 31 D C -0.542 175.757 176.300 -0.001 0.000 1.115 31 D CA -0.039 53.961 54.000 -0.001 0.000 0.917 31 D CB 0.845 41.645 40.800 -0.001 0.000 1.192 31 D HN 0.207 nan 8.370 nan 0.000 0.428 32 D N 1.106 121.506 120.400 -0.001 0.000 2.225 32 D HA 0.195 4.835 4.640 0.000 0.000 0.248 32 D C -0.144 176.155 176.300 -0.001 0.000 1.096 32 D CA 0.038 54.037 54.000 -0.001 0.000 0.863 32 D CB 0.914 41.713 40.800 -0.002 0.000 1.156 32 D HN 0.241 nan 8.370 nan 0.000 0.450 33 E N 2.145 122.345 120.200 -0.001 0.000 2.873 33 E HA 0.248 4.598 4.350 0.000 0.000 0.232 33 E C -2.240 174.360 176.600 -0.000 0.000 1.123 33 E CA -1.515 54.885 56.400 -0.000 0.000 0.809 33 E CB 1.180 30.880 29.700 0.000 0.000 1.366 33 E HN 0.142 nan 8.360 nan 0.000 0.400 34 P HA -0.073 nan 4.420 nan 0.000 0.263 34 P C -0.444 176.856 177.300 -0.000 0.000 1.175 34 P CA 0.521 63.620 63.100 -0.001 0.000 0.761 34 P CB 0.484 32.184 31.700 -0.001 0.000 0.794 35 R N 1.465 121.965 120.500 -0.000 0.000 2.766 35 R HA 0.605 4.945 4.340 0.000 0.000 0.270 35 R C -1.165 175.136 176.300 0.000 0.000 1.035 35 R CA -1.057 55.043 56.100 0.001 0.000 0.911 35 R CB 0.929 31.230 30.300 0.001 0.000 1.243 35 R HN 0.185 nan 8.270 nan 0.000 0.460 36 I N 2.250 122.821 120.570 0.002 0.000 2.325 36 I HA 0.161 4.331 4.170 0.000 0.000 0.291 36 I C -0.217 175.901 176.117 0.002 0.000 1.019 36 I CA -0.953 60.348 61.300 0.002 0.000 1.302 36 I CB 1.092 39.094 38.000 0.004 0.000 1.401 36 I HN 0.323 nan 8.210 nan 0.000 0.485 37 L N 7.011 128.233 121.223 -0.001 0.000 2.453 37 L HA 0.259 4.599 4.340 0.000 0.000 0.261 37 L C 0.435 177.306 176.870 0.000 0.000 1.179 37 L CA 0.197 55.036 54.840 -0.002 0.000 0.813 37 L CB 0.206 42.262 42.059 -0.006 0.000 1.110 37 L HN 0.528 nan 8.230 nan 0.000 0.466 38 E N 0.490 120.691 120.200 0.002 0.000 2.195 38 E HA 0.596 4.946 4.350 0.000 0.000 0.271 38 E C -0.815 175.784 176.600 -0.001 0.000 0.923 38 E CA -1.019 55.384 56.400 0.005 0.000 0.790 38 E CB 1.727 31.433 29.700 0.011 0.000 1.155 38 E HN 0.683 nan 8.360 nan 0.000 0.402 39 A N 3.881 126.700 122.820 -0.002 0.000 2.386 39 A HA 0.310 4.630 4.320 0.000 0.000 0.248 39 A C -2.020 175.560 177.584 -0.006 0.000 1.082 39 A CA -1.045 50.984 52.037 -0.013 0.000 0.789 39 A CB -0.304 18.683 19.000 -0.022 0.000 1.025 39 A HN 0.368 nan 8.150 nan 0.000 0.490 40 P HA 0.244 nan 4.420 nan 0.000 0.269 40 P C 0.001 177.302 177.300 0.001 0.000 1.215 40 P CA 0.182 63.278 63.100 -0.006 0.000 0.780 40 P CB 0.492 32.185 31.700 -0.012 0.000 0.898 41 A N 4.727 127.553 122.820 0.010 0.000 2.587 41 A HA 0.170 4.490 4.320 0.000 0.000 0.235 41 A C -1.585 176.011 177.584 0.020 0.000 1.044 41 A CA -0.656 51.393 52.037 0.020 0.000 0.754 41 A CB -1.493 17.521 19.000 0.022 0.000 0.968 41 A HN 0.469 nan 8.150 nan 0.000 0.509 42 P HA 0.262 nan 4.420 nan 0.000 0.268 42 P C -1.048 176.274 177.300 0.036 0.000 1.205 42 P CA 0.107 63.230 63.100 0.038 0.000 0.771 42 P CB 0.911 32.653 31.700 0.071 0.000 0.858 43 D N 0.460 120.881 120.400 0.034 0.000 2.652 43 D HA 0.400 5.040 4.640 0.000 0.000 0.285 43 D C 0.948 177.279 176.300 0.052 0.000 1.173 43 D CA -0.933 53.090 54.000 0.037 0.000 0.981 43 D CB 0.164 40.981 40.800 0.028 0.000 1.440 43 D HN 0.169 nan 8.370 nan 0.000 0.485 44 A N -0.318 122.534 122.820 0.054 0.000 1.940 44 A HA -0.181 4.139 4.320 0.000 0.000 0.219 44 A C 1.799 179.444 177.584 0.102 0.000 1.176 44 A CA 1.187 53.266 52.037 0.071 0.000 0.631 44 A CB -0.577 18.458 19.000 0.059 0.000 0.814 44 A HN 0.387 nan 8.150 nan 0.000 0.446 45 R N -0.530 120.024 120.500 0.090 0.000 2.313 45 R HA 0.062 4.402 4.340 0.000 0.000 0.199 45 R C 0.779 177.149 176.300 0.116 0.000 0.958 45 R CA 0.133 56.309 56.100 0.126 0.000 1.047 45 R CB -0.731 29.618 30.300 0.082 0.000 0.955 45 R HN 0.594 nan 8.270 nan 0.000 0.481 46 R N 0.883 121.415 120.500 0.054 0.000 2.389 46 R HA 0.204 4.544 4.340 0.000 0.000 0.295 46 R C -0.818 175.440 176.300 -0.071 0.000 1.075 46 R CA 0.010 56.082 56.100 -0.046 0.000 1.005 46 R CB 0.831 31.095 30.300 -0.061 0.000 0.987 46 R HN -0.138 nan 8.270 nan 0.000 0.452 47 V N 6.020 125.791 119.914 -0.239 0.000 2.735 47 V HA 0.481 4.601 4.120 0.000 0.000 0.310 47 V C -1.662 174.230 176.094 -0.336 0.000 1.061 47 V CA -0.709 61.405 62.300 -0.310 0.000 0.913 47 V CB 1.693 33.026 31.823 -0.817 0.000 1.005 47 V HN 0.763 nan 8.190 nan 0.000 0.428 48 Y N 4.052 124.251 120.300 -0.168 0.000 2.360 48 Y HA 0.700 5.250 4.550 0.000 0.000 0.337 48 Y C 0.069 175.925 175.900 -0.073 0.000 1.039 48 Y CA -0.823 57.221 58.100 -0.094 0.000 1.109 48 Y CB 2.123 40.543 38.460 -0.067 0.000 1.201 48 Y HN 0.382 nan 8.280 nan 0.000 0.458 49 V N 3.748 123.739 119.914 0.128 0.000 2.407 49 V HA 0.336 4.456 4.120 0.000 0.000 0.291 49 V C -0.861 175.347 176.094 0.190 0.000 1.018 49 V CA -1.099 61.269 62.300 0.114 0.000 0.842 49 V CB 1.286 33.137 31.823 0.046 0.000 0.996 49 V HN 0.727 nan 8.190 nan 0.000 0.426 50 N N 2.708 121.488 118.700 0.133 0.000 2.438 50 N HA 0.421 5.161 4.740 0.000 0.000 0.282 50 N C -0.841 174.722 175.510 0.089 0.000 1.037 50 N CA -0.459 52.657 53.050 0.110 0.000 0.942 50 N CB 1.369 39.903 38.487 0.078 0.000 1.136 50 N HN 0.707 nan 8.380 nan 0.000 0.481 51 D N 2.601 123.057 120.400 0.094 0.000 2.473 51 D HA 0.333 4.973 4.640 0.000 0.000 0.226 51 D C -2.086 174.211 176.300 -0.006 0.000 1.089 51 D CA -2.283 51.748 54.000 0.052 0.000 0.883 51 D CB 1.235 42.130 40.800 0.158 0.000 1.029 51 D HN 0.259 nan 8.370 nan 0.000 0.517 52 P HA 0.039 nan 4.420 nan 0.000 0.231 52 P C 0.185 177.436 177.300 -0.082 0.000 1.158 52 P CA 0.780 63.825 63.100 -0.093 0.000 0.763 52 P CB 0.026 31.640 31.700 -0.144 0.000 0.805 53 A N -0.297 122.463 122.820 -0.101 0.000 2.640 53 A HA -0.257 4.063 4.320 0.000 0.000 0.300 53 A C 0.234 177.803 177.584 -0.025 0.000 1.499 53 A CA 0.994 53.010 52.037 -0.035 0.000 0.759 53 A CB -2.799 16.281 19.000 0.134 0.000 1.048 53 A HN 0.498 nan 8.150 nan 0.000 0.450 54 H N -3.073 115.984 119.070 -0.021 0.000 2.713 54 H HA -0.154 4.402 4.556 0.000 0.000 0.311 54 H C 1.208 176.536 175.328 -0.001 0.000 1.175 54 H CA 1.760 57.785 56.048 -0.038 0.000 1.143 54 H CB -2.078 27.667 29.762 -0.028 0.000 1.434 54 H HN 2.388 nan 8.280 nan 0.000 0.418 55 A N -2.159 120.694 122.820 0.055 0.000 2.869 55 A HA -0.058 4.262 4.320 0.000 0.000 0.280 55 A C 1.203 178.966 177.584 0.299 0.000 1.458 55 A CA 1.358 53.469 52.037 0.123 0.000 0.776 55 A CB -1.653 17.429 19.000 0.137 0.000 1.028 55 A HN 1.611 nan 8.150 nan 0.000 0.547 56 A N -0.773 122.167 122.820 0.200 0.000 2.296 56 A HA 0.780 5.100 4.320 0.000 0.000 0.264 56 A C 1.668 179.408 177.584 0.260 0.000 1.097 56 A CA 0.612 52.748 52.037 0.164 0.000 0.811 56 A CB -0.010 19.040 19.000 0.084 0.000 1.072 56 A HN 2.002 nan 8.150 nan 0.000 0.495 57 A N -0.009 122.889 122.820 0.129 0.000 1.969 57 A HA 0.280 4.600 4.320 0.000 0.000 0.218 57 A C 1.025 178.724 177.584 0.192 0.000 1.169 57 A CA 1.829 53.938 52.037 0.120 0.000 0.635 57 A CB -1.016 17.979 19.000 -0.008 0.000 0.810 57 A HN 1.897 nan 8.150 nan 0.000 0.445 58 V N -2.951 117.047 119.914 0.141 0.000 2.769 58 V HA 0.806 4.926 4.120 0.000 0.000 0.312 58 V C -0.412 175.749 176.094 0.112 0.000 1.061 58 V CA -0.045 62.330 62.300 0.125 0.000 0.931 58 V CB 1.390 33.269 31.823 0.094 0.000 1.010 58 V HN 0.504 nan 8.190 nan 0.000 0.433 59 T N 1.366 115.970 114.554 0.084 0.000 2.864 59 T HA 0.797 5.148 4.350 0.000 0.000 0.289 59 T C -0.859 173.846 174.700 0.008 0.000 1.082 59 T CA -0.829 61.304 62.100 0.056 0.000 1.009 59 T CB 2.175 71.061 68.868 0.029 0.000 1.234 59 T HN 0.874 nan 8.240 nan 0.000 0.526 60 Q N -0.138 119.639 119.800 -0.037 0.000 2.379 60 Q HA 0.510 4.850 4.340 0.000 0.000 0.278 60 Q C -1.504 174.356 176.000 -0.234 0.000 1.068 60 Q CA -0.821 54.864 55.803 -0.196 0.000 0.816 60 Q CB 3.117 31.638 28.738 -0.362 0.000 1.387 60 Q HN 0.744 nan 8.270 nan 0.000 0.413 61 Q N 1.618 121.218 119.800 -0.334 0.000 2.337 61 Q HA 0.540 4.880 4.340 0.000 0.000 0.266 61 Q C -1.653 174.097 176.000 -0.415 0.000 1.023 61 Q CA -0.543 55.141 55.803 -0.199 0.000 0.829 61 Q CB 1.108 29.808 28.738 -0.063 0.000 1.306 61 Q HN 0.515 nan 8.270 nan 0.000 0.449 62 F N 2.268 122.187 119.950 -0.052 0.000 2.444 62 F HA 0.385 4.912 4.527 0.000 0.000 0.342 62 F C -0.306 175.400 175.800 -0.158 0.000 1.121 62 F CA -0.821 57.119 58.000 -0.100 0.000 0.997 62 F CB 1.699 40.631 39.000 -0.113 0.000 1.130 62 F HN 0.206 nan 8.300 nan 0.000 0.454 63 V N 5.592 125.456 119.914 -0.083 0.000 2.406 63 V HA 0.398 4.518 4.120 0.000 0.000 0.272 63 V C 0.124 176.084 176.094 -0.224 0.000 1.043 63 V CA -0.479 61.633 62.300 -0.313 0.000 0.915 63 V CB 0.831 32.463 31.823 -0.319 0.000 0.988 63 V HN 0.559 nan 8.190 nan 0.000 0.466 64 I N 3.393 123.790 120.570 -0.288 0.000 2.608 64 I HA 0.407 4.577 4.170 0.000 0.000 0.295 64 I C -0.651 175.361 176.117 -0.176 0.000 1.049 64 I CA -0.655 60.532 61.300 -0.188 0.000 1.063 64 I CB 2.373 40.273 38.000 -0.167 0.000 1.248 64 I HN 0.482 nan 8.210 nan 0.000 0.424 65 D N 4.042 124.380 120.400 -0.104 0.000 2.411 65 D HA 0.215 4.855 4.640 0.000 0.000 0.225 65 D C 1.106 177.396 176.300 -0.017 0.000 1.156 65 D CA -0.262 53.703 54.000 -0.059 0.000 0.874 65 D CB 1.597 42.371 40.800 -0.044 0.000 1.034 65 D HN 0.693 nan 8.370 nan 0.000 0.502 66 G N 3.493 112.314 108.800 0.035 0.000 2.432 66 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 66 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 66 G C 1.274 176.232 174.900 0.096 0.000 1.135 66 G CA 0.762 45.951 45.100 0.148 0.000 0.767 66 G HN 0.523 nan 8.290 nan 0.000 0.550 67 E N 1.077 121.310 120.200 0.055 0.000 2.047 67 E HA 0.052 4.402 4.350 0.000 0.000 0.191 67 E C 2.561 179.165 176.600 0.007 0.000 0.987 67 E CA 1.581 57.996 56.400 0.025 0.000 0.799 67 E CB -0.519 29.191 29.700 0.017 0.000 0.752 67 E HN 0.271 nan 8.360 nan 0.000 0.449 68 A N -0.565 122.255 122.820 -0.001 0.000 2.081 68 A HA 0.347 4.667 4.320 0.000 0.000 0.214 68 A C 1.589 179.161 177.584 -0.019 0.000 1.158 68 A CA 0.818 52.847 52.037 -0.013 0.000 0.724 68 A CB -0.556 18.434 19.000 -0.017 0.000 0.826 68 A HN 0.557 nan 8.150 nan 0.000 0.463 69 G N -0.530 108.260 108.800 -0.016 0.000 2.326 69 G HA2 -0.226 3.734 3.960 0.000 0.000 0.286 69 G HA3 -0.226 3.734 3.960 0.000 0.000 0.286 69 G C -0.042 174.828 174.900 -0.051 0.000 1.096 69 G CA 0.502 45.583 45.100 -0.032 0.000 1.003 69 G HN 0.830 nan 8.290 nan 0.000 0.503 70 R N -0.483 119.986 120.500 -0.051 0.000 2.673 70 R HA 0.587 4.927 4.340 0.000 0.000 0.281 70 R C -0.260 176.004 176.300 -0.060 0.000 0.991 70 R CA -0.834 55.234 56.100 -0.054 0.000 0.896 70 R CB 1.807 32.082 30.300 -0.041 0.000 1.201 70 R HN 0.151 nan 8.270 nan 0.000 0.457 71 V N 6.485 126.369 119.914 -0.051 0.000 2.508 71 V HA 0.123 4.244 4.120 0.000 0.000 0.281 71 V C 1.248 177.320 176.094 -0.036 0.000 1.041 71 V CA 0.099 62.380 62.300 -0.031 0.000 1.016 71 V CB 1.061 32.896 31.823 0.019 0.000 0.984 71 V HN 0.744 nan 8.190 nan 0.000 0.478 72 I N 1.866 122.402 120.570 -0.057 0.000 4.082 72 I HA 0.721 4.891 4.170 0.000 0.000 0.337 72 I C 0.683 176.763 176.117 -0.062 0.000 1.352 72 I CA 0.143 61.407 61.300 -0.059 0.000 1.097 72 I CB 0.526 38.483 38.000 -0.073 0.000 1.048 72 I HN 0.643 nan 8.210 nan 0.000 0.393 73 G N 1.070 109.829 108.800 -0.067 0.000 2.328 73 G HA2 0.574 4.534 3.960 0.000 0.000 0.295 73 G HA3 0.574 4.534 3.960 0.000 0.000 0.295 73 G C -1.628 173.207 174.900 -0.110 0.000 1.413 73 G CA -0.774 44.277 45.100 -0.081 0.000 0.817 73 G HN 0.047 nan 8.290 nan 0.000 0.546 74 M N -0.417 119.090 119.600 -0.156 0.000 2.644 74 M HA 0.644 5.124 4.480 0.000 0.000 0.273 74 M C -1.430 174.712 176.300 -0.264 0.000 1.253 74 M CA -0.640 54.506 55.300 -0.257 0.000 0.852 74 M CB 3.103 35.511 32.600 -0.319 0.000 1.708 74 M HN 0.397 nan 8.290 nan 0.000 0.471 75 I N 0.964 121.344 120.570 -0.316 0.000 2.610 75 I HA 0.251 4.421 4.170 0.000 0.000 0.289 75 I C -1.359 174.629 176.117 -0.215 0.000 1.163 75 I CA -0.804 60.289 61.300 -0.345 0.000 1.044 75 I CB 2.230 39.878 38.000 -0.587 0.000 1.251 75 I HN 0.539 nan 8.210 nan 0.000 0.424 76 D N 4.366 124.703 120.400 -0.105 0.000 2.341 76 D HA 0.548 5.188 4.640 0.000 0.000 0.245 76 D C 0.190 176.587 176.300 0.160 0.000 1.106 76 D CA 0.288 54.291 54.000 0.004 0.000 0.905 76 D CB 2.034 42.853 40.800 0.031 0.000 1.202 76 D HN 0.717 nan 8.370 nan 0.000 0.426 77 G N -0.817 108.056 108.800 0.123 0.000 2.725 77 G HA2 0.591 4.551 3.960 0.000 0.000 0.288 77 G HA3 0.591 4.551 3.960 0.000 0.000 0.288 77 G C 0.048 174.993 174.900 0.074 0.000 1.399 77 G CA -0.503 44.659 45.100 0.104 0.000 0.859 77 G HN 0.442 nan 8.290 nan 0.000 0.479 78 G N -0.914 107.904 108.800 0.029 0.000 2.975 78 G HA2 0.432 4.392 3.960 0.000 0.000 0.159 78 G HA3 0.432 4.392 3.960 0.000 0.000 0.159 78 G C -0.715 174.284 174.900 0.165 0.000 1.525 78 G CA -0.563 44.611 45.100 0.122 0.000 1.075 78 G HN 0.507 nan 8.290 nan 0.000 0.574 79 F N 0.768 120.737 119.950 0.031 0.000 2.445 79 F HA 0.423 4.950 4.527 0.000 0.000 0.359 79 F C 0.334 176.117 175.800 -0.029 0.000 1.101 79 F CA -1.495 56.534 58.000 0.049 0.000 1.177 79 F CB 0.421 39.533 39.000 0.187 0.000 1.110 79 F HN 0.084 nan 8.300 nan 0.000 0.522 80 L N 6.417 127.396 121.223 -0.408 0.000 3.954 80 L HA -0.201 4.139 4.340 0.000 0.000 0.462 80 L C -2.097 174.598 176.870 -0.293 0.000 1.195 80 L CA 0.024 54.595 54.840 -0.448 0.000 0.739 80 L CB -2.317 39.294 42.059 -0.747 0.000 1.599 80 L HN 0.451 nan 8.230 nan 0.000 0.838 81 P HA 0.079 nan 4.420 nan 0.000 0.274 81 P C -0.102 177.099 177.300 -0.166 0.000 1.231 81 P CA -0.234 62.714 63.100 -0.253 0.000 0.790 81 P CB 0.807 32.291 31.700 -0.360 0.000 0.951 82 N N 2.581 121.193 118.700 -0.147 0.000 2.469 82 N HA 0.280 5.020 4.740 0.000 0.000 0.253 82 N C -2.285 173.218 175.510 -0.012 0.000 0.970 82 N CA -1.285 51.721 53.050 -0.074 0.000 0.940 82 N CB 1.403 39.849 38.487 -0.067 0.000 1.128 82 N HN 0.362 nan 8.380 nan 0.000 0.503 83 P HA 0.255 nan 4.420 nan 0.000 0.286 83 P C -0.675 176.579 177.300 -0.077 0.000 1.261 83 P CA -0.460 62.648 63.100 0.012 0.000 0.821 83 P CB 1.670 33.370 31.700 -0.001 0.000 1.013 84 V N -0.155 119.710 119.914 -0.081 0.000 2.971 84 V HA 0.717 4.837 4.120 0.000 0.000 0.309 84 V C -0.957 175.007 176.094 -0.218 0.000 1.130 84 V CA -0.992 61.223 62.300 -0.141 0.000 0.964 84 V CB 2.018 33.812 31.823 -0.050 0.000 1.029 84 V HN 0.266 nan 8.190 nan 0.000 0.427 85 V N 2.464 122.204 119.914 -0.289 0.000 2.577 85 V HA 0.818 4.939 4.120 0.000 0.000 0.303 85 V C 0.648 176.518 176.094 -0.374 0.000 1.042 85 V CA -0.196 61.865 62.300 -0.398 0.000 0.872 85 V CB 1.658 33.190 31.823 -0.486 0.000 0.998 85 V HN 1.500 nan 8.190 nan 0.000 0.423 86 A N 2.397 124.859 122.820 -0.597 0.000 2.488 86 A HA 0.224 4.544 4.320 0.000 0.000 0.249 86 A C 1.083 178.513 177.584 -0.258 0.000 1.083 86 A CA -0.060 51.636 52.037 -0.568 0.000 0.768 86 A CB -0.020 18.384 19.000 -0.993 0.000 1.017 86 A HN 0.898 nan 8.150 nan 0.000 0.496 87 D N 1.435 121.755 120.400 -0.134 0.000 2.218 87 D HA -0.155 4.485 4.640 0.000 0.000 0.204 87 D C 0.928 177.205 176.300 -0.040 0.000 0.976 87 D CA 1.900 55.866 54.000 -0.056 0.000 0.853 87 D CB -0.008 40.783 40.800 -0.015 0.000 0.939 87 D HN 0.837 nan 8.370 nan 0.000 0.481 88 D N -1.062 119.312 120.400 -0.045 0.000 2.328 88 D HA 0.115 4.755 4.640 0.000 0.000 0.226 88 D C 1.422 177.717 176.300 -0.009 0.000 1.066 88 D CA 0.599 54.594 54.000 -0.009 0.000 0.861 88 D CB -0.336 40.476 40.800 0.019 0.000 0.912 88 D HN 0.111 nan 8.370 nan 0.000 0.521 89 G N 0.512 109.283 108.800 -0.048 0.000 2.187 89 G HA2 -0.379 3.581 3.960 0.000 0.000 0.261 89 G HA3 -0.379 3.581 3.960 0.000 0.000 0.261 89 G C 1.142 176.048 174.900 0.011 0.000 1.000 89 G CA 0.983 46.072 45.100 -0.019 0.000 0.718 89 G HN 0.688 nan 8.290 nan 0.000 0.519 90 S N -1.002 114.705 115.700 0.012 0.000 2.489 90 S HA 0.518 4.988 4.470 0.000 0.000 0.228 90 S C 0.605 175.363 174.600 0.263 0.000 0.995 90 S CA 1.050 59.333 58.200 0.137 0.000 0.934 90 S CB -0.206 63.119 63.200 0.207 0.000 0.771 90 S HN 1.949 nan 8.310 nan 0.000 0.522 91 F N -0.509 119.470 119.950 0.047 0.000 2.842 91 F HA 0.702 5.229 4.527 0.000 0.000 0.319 91 F C -1.675 174.144 175.800 0.030 0.000 1.159 91 F CA -1.946 56.084 58.000 0.050 0.000 0.902 91 F CB 0.684 39.707 39.000 0.038 0.000 1.311 91 F HN 0.108 nan 8.300 nan 0.000 0.453 92 I N 0.045 120.769 120.570 0.257 0.000 3.074 92 I HA 1.066 5.236 4.170 0.000 0.000 0.310 92 I C -1.042 175.286 176.117 0.352 0.000 1.153 92 I CA -1.145 60.204 61.300 0.082 0.000 0.993 92 I CB 1.890 39.857 38.000 -0.055 0.000 1.237 92 I HN 1.331 nan 8.210 nan 0.000 0.443 93 A N 1.825 124.778 122.820 0.221 0.000 2.564 93 A HA 0.853 5.173 4.320 0.000 0.000 0.291 93 A C -1.589 176.106 177.584 0.186 0.000 1.102 93 A CA -0.437 51.735 52.037 0.225 0.000 0.660 93 A CB 1.506 20.645 19.000 0.232 0.000 1.283 93 A HN 1.206 nan 8.150 nan 0.000 0.430 94 H N -1.659 117.497 119.070 0.143 0.000 3.042 94 H HA 0.780 5.336 4.556 0.000 0.000 0.346 94 H C -0.755 174.527 175.328 -0.078 0.000 1.294 94 H CA -0.673 55.396 56.048 0.035 0.000 1.141 94 H CB 1.766 31.560 29.762 0.054 0.000 1.872 94 H HN 1.250 nan 8.280 nan 0.000 0.541 95 A N 2.187 124.979 122.820 -0.047 0.000 2.253 95 A HA 0.484 4.804 4.320 0.000 0.000 0.316 95 A C -0.222 177.069 177.584 -0.487 0.000 1.327 95 A CA -0.265 51.609 52.037 -0.272 0.000 0.917 95 A CB 1.010 19.864 19.000 -0.243 0.000 1.162 95 A HN 0.637 nan 8.150 nan 0.000 0.535 96 S N 1.237 116.440 115.700 -0.828 0.000 2.726 96 S HA 0.880 5.350 4.470 0.000 0.000 0.308 96 S C -0.270 173.905 174.600 -0.707 0.000 1.115 96 S CA -0.288 57.402 58.200 -0.850 0.000 0.965 96 S CB 1.590 64.187 63.200 -1.005 0.000 1.145 96 S HN 0.724 nan 8.310 nan 0.000 0.532 97 T N 1.365 115.757 114.554 -0.269 0.000 2.971 97 T HA 0.610 4.960 4.350 0.000 0.000 0.304 97 T C -0.934 173.789 174.700 0.038 0.000 1.038 97 T CA -0.531 61.519 62.100 -0.082 0.000 1.007 97 T CB 1.242 70.092 68.868 -0.030 0.000 1.055 97 T HN 0.878 nan 8.240 nan 0.000 0.451 98 V N 0.193 120.062 119.914 -0.076 0.000 3.141 98 V HA 0.944 5.064 4.120 0.000 0.000 0.312 98 V C -1.582 174.207 176.094 -0.508 0.000 1.157 98 V CA -1.167 61.073 62.300 -0.100 0.000 1.041 98 V CB 1.860 33.703 31.823 0.032 0.000 1.071 98 V HN 0.747 nan 8.190 nan 0.000 0.441 99 F N 0.119 120.074 119.950 0.008 0.000 2.588 99 F HA 0.599 5.127 4.527 0.000 0.000 0.314 99 F C 1.453 177.239 175.800 -0.024 0.000 1.069 99 F CA -0.076 57.911 58.000 -0.021 0.000 0.931 99 F CB 2.565 41.531 39.000 -0.056 0.000 1.260 99 F HN 0.681 nan 8.300 nan 0.000 0.465 100 S N 0.429 116.211 115.700 0.136 0.000 2.453 100 S HA 0.058 4.528 4.470 0.000 0.000 0.231 100 S C 0.801 175.439 174.600 0.063 0.000 1.005 100 S CA 0.688 58.927 58.200 0.065 0.000 0.949 100 S CB -0.100 63.123 63.200 0.038 0.000 0.774 100 S HN 0.492 nan 8.310 nan 0.000 0.510 101 R N 0.441 120.992 120.500 0.085 0.000 2.653 101 R HA 0.463 4.803 4.340 0.000 0.000 0.269 101 R C -0.202 176.108 176.300 0.017 0.000 1.603 101 R CA -0.249 55.872 56.100 0.036 0.000 1.671 101 R CB -0.521 29.786 30.300 0.013 0.000 1.300 101 R HN 0.296 nan 8.270 nan 0.000 0.668 102 I N 0.164 120.758 120.570 0.040 0.000 4.853 102 I HA -0.483 3.687 4.170 0.000 0.000 0.040 102 I C 1.159 177.251 176.117 -0.042 0.000 0.633 102 I CA 2.631 63.938 61.300 0.010 0.000 0.423 102 I CB -1.235 36.744 38.000 -0.035 0.000 0.450 102 I HN 0.479 nan 8.210 nan 0.000 0.152 103 A N 0.581 123.273 122.820 -0.214 0.000 2.571 103 A HA 0.607 4.927 4.320 0.000 0.000 0.274 103 A C 0.727 177.896 177.584 -0.692 0.000 1.196 103 A CA 0.451 52.139 52.037 -0.581 0.000 0.957 103 A CB 0.156 18.868 19.000 -0.480 0.000 1.150 103 A HN 0.478 nan 8.150 nan 0.000 0.539 104 R N -1.134 119.174 120.500 -0.320 0.000 2.867 104 R HA 0.607 4.947 4.340 0.000 0.000 0.268 104 R C 0.345 176.659 176.300 0.022 0.000 1.014 104 R CA 0.390 56.381 56.100 -0.181 0.000 0.946 104 R CB 1.392 31.620 30.300 -0.120 0.000 1.208 104 R HN 1.052 nan 8.270 nan 0.000 0.477 105 G N 1.335 110.173 108.800 0.063 0.000 2.582 105 G HA2 -0.218 3.743 3.960 0.000 0.000 0.222 105 G HA3 -0.218 3.743 3.960 0.000 0.000 0.222 105 G C -1.080 173.927 174.900 0.179 0.000 1.311 105 G CA -0.284 44.879 45.100 0.105 0.000 0.915 105 G HN 0.736 nan 8.290 nan 0.000 0.528 106 E N 0.202 120.465 120.200 0.105 0.000 2.415 106 E HA 0.261 4.611 4.350 0.000 0.000 0.263 106 E C 0.912 177.521 176.600 0.015 0.000 0.995 106 E CA -0.155 56.280 56.400 0.059 0.000 0.915 106 E CB 0.356 30.063 29.700 0.011 0.000 0.951 106 E HN 0.520 nan 8.360 nan 0.000 0.449 107 R N 2.683 123.152 120.500 -0.052 0.000 2.457 107 R HA 0.284 4.624 4.340 0.000 0.000 0.284 107 R C -1.104 175.046 176.300 -0.250 0.000 1.024 107 R CA -0.152 55.746 56.100 -0.337 0.000 1.025 107 R CB 1.317 31.453 30.300 -0.273 0.000 1.063 107 R HN 0.447 nan 8.270 nan 0.000 0.493 108 T N 3.097 117.468 114.554 -0.305 0.000 2.965 108 T HA 0.197 4.547 4.350 0.000 0.000 0.306 108 T C -1.451 173.222 174.700 -0.046 0.000 0.991 108 T CA -0.801 61.216 62.100 -0.139 0.000 1.001 108 T CB 1.348 70.152 68.868 -0.107 0.000 0.984 108 T HN 0.446 nan 8.240 nan 0.000 0.446 109 D N 2.904 123.268 120.400 -0.060 0.000 2.177 109 D HA 0.568 5.208 4.640 0.000 0.000 0.247 109 D C -0.416 175.886 176.300 0.003 0.000 1.063 109 D CA 0.082 54.022 54.000 -0.100 0.000 0.867 109 D CB 1.069 41.743 40.800 -0.210 0.000 1.168 109 D HN 0.590 nan 8.370 nan 0.000 0.445 110 Y N -1.353 118.843 120.300 -0.173 0.000 2.670 110 Y HA 0.691 5.241 4.550 0.000 0.000 0.334 110 Y C -1.613 174.236 175.900 -0.084 0.000 1.185 110 Y CA -1.319 56.710 58.100 -0.118 0.000 1.053 110 Y CB 0.714 39.125 38.460 -0.082 0.000 1.298 110 Y HN 0.063 nan 8.280 nan 0.000 0.459 111 V N 1.758 121.692 119.914 0.032 0.000 2.487 111 V HA 0.436 4.556 4.120 0.000 0.000 0.298 111 V C -0.754 175.405 176.094 0.109 0.000 1.028 111 V CA -0.752 61.553 62.300 0.008 0.000 0.860 111 V CB 1.538 33.378 31.823 0.029 0.000 0.991 111 V HN 0.815 nan 8.190 nan 0.000 0.427 112 E N 2.788 123.054 120.200 0.110 0.000 2.199 112 E HA 0.655 5.005 4.350 0.000 0.000 0.269 112 E C -1.454 174.903 176.600 -0.404 0.000 0.899 112 E CA -0.598 55.710 56.400 -0.153 0.000 0.772 112 E CB 2.733 32.324 29.700 -0.183 0.000 1.155 112 E HN 0.425 nan 8.360 nan 0.000 0.408 113 V N 3.771 123.375 119.914 -0.516 0.000 2.513 113 V HA 0.481 4.601 4.120 0.000 0.000 0.299 113 V C -0.835 174.918 176.094 -0.568 0.000 1.035 113 V CA -0.605 61.481 62.300 -0.358 0.000 0.889 113 V CB 0.845 32.523 31.823 -0.241 0.000 0.988 113 V HN 0.508 nan 8.190 nan 0.000 0.440 114 F N 1.372 121.344 119.950 0.038 0.000 2.563 114 F HA 0.417 4.944 4.527 0.000 0.000 0.316 114 F C 0.237 176.085 175.800 0.081 0.000 1.076 114 F CA -0.850 57.168 58.000 0.030 0.000 0.921 114 F CB 1.405 40.401 39.000 -0.007 0.000 1.209 114 F HN 0.437 nan 8.300 nan 0.000 0.462 115 D N 4.294 124.843 120.400 0.249 0.000 2.348 115 D HA 0.100 4.740 4.640 0.000 0.000 0.253 115 D C -1.676 174.734 176.300 0.183 0.000 1.161 115 D CA -1.630 52.477 54.000 0.179 0.000 0.876 115 D CB 1.775 42.647 40.800 0.119 0.000 1.160 115 D HN 0.222 nan 8.370 nan 0.000 0.459 116 P HA -0.065 nan 4.420 nan 0.000 0.234 116 P C 1.102 178.458 177.300 0.093 0.000 1.167 116 P CA 0.295 63.481 63.100 0.144 0.000 0.763 116 P CB 0.694 32.480 31.700 0.144 0.000 0.835 117 V N 0.117 120.079 119.914 0.080 0.000 2.908 117 V HA -0.043 4.077 4.120 0.000 0.000 0.240 117 V C 2.631 178.750 176.094 0.041 0.000 1.117 117 V CA 2.096 64.426 62.300 0.050 0.000 1.133 117 V CB -0.878 30.972 31.823 0.046 0.000 0.857 117 V HN 0.221 nan 8.190 nan 0.000 0.478 118 T N -2.909 111.678 114.554 0.055 0.000 3.057 118 T HA 0.074 4.424 4.350 0.000 0.000 0.254 118 T C 1.122 175.855 174.700 0.055 0.000 1.094 118 T CA 0.236 62.365 62.100 0.048 0.000 1.088 118 T CB 0.250 69.149 68.868 0.052 0.000 0.934 118 T HN 0.108 nan 8.240 nan 0.000 0.497 119 L N -0.799 120.470 121.223 0.078 0.000 4.625 119 L HA -0.094 4.246 4.340 0.000 0.000 0.428 119 L C -0.142 176.827 176.870 0.165 0.000 1.129 119 L CA 0.134 55.019 54.840 0.075 0.000 0.978 119 L CB -2.042 40.007 42.059 -0.016 0.000 2.043 119 L HN 0.378 nan 8.230 nan 0.000 0.847 120 L N 2.230 123.555 121.223 0.170 0.000 2.349 120 L HA 0.435 4.775 4.340 0.000 0.000 0.275 120 L C -1.518 175.484 176.870 0.221 0.000 1.115 120 L CA -1.486 53.459 54.840 0.175 0.000 0.820 120 L CB 0.300 42.414 42.059 0.092 0.000 1.135 120 L HN -0.099 nan 8.230 nan 0.000 0.445 121 P HA 0.113 nan 4.420 nan 0.000 0.271 121 P C 0.001 177.241 177.300 -0.100 0.000 1.216 121 P CA -0.169 62.867 63.100 -0.107 0.000 0.771 121 P CB 0.606 32.215 31.700 -0.152 0.000 0.864 122 T N -0.503 113.957 114.554 -0.157 0.000 3.044 122 T HA 0.546 4.896 4.350 0.000 0.000 0.260 122 T C 0.425 175.049 174.700 -0.127 0.000 1.019 122 T CA -0.182 61.858 62.100 -0.101 0.000 0.921 122 T CB 0.154 68.979 68.868 -0.071 0.000 1.053 122 T HN 0.601 nan 8.240 nan 0.000 0.533 123 A N 0.682 123.394 122.820 -0.180 0.000 2.555 123 A HA 0.584 4.904 4.320 0.000 0.000 0.297 123 A C -2.056 175.445 177.584 -0.138 0.000 1.060 123 A CA -0.708 51.245 52.037 -0.140 0.000 0.710 123 A CB 1.379 20.298 19.000 -0.136 0.000 1.282 123 A HN 0.158 nan 8.150 nan 0.000 0.399 124 D N 2.760 123.116 120.400 -0.072 0.000 2.421 124 D HA 0.485 5.125 4.640 0.000 0.000 0.254 124 D C -1.229 175.079 176.300 0.013 0.000 1.238 124 D CA 0.013 53.999 54.000 -0.023 0.000 0.919 124 D CB 0.790 41.553 40.800 -0.062 0.000 1.152 124 D HN 0.457 nan 8.370 nan 0.000 0.552 125 I N 2.878 123.485 120.570 0.062 0.000 2.359 125 I HA 0.206 4.376 4.170 0.000 0.000 0.284 125 I C 0.647 176.826 176.117 0.103 0.000 1.018 125 I CA -0.692 60.652 61.300 0.074 0.000 1.173 125 I CB 1.555 39.602 38.000 0.078 0.000 1.326 125 I HN 0.201 nan 8.210 nan 0.000 0.462 126 E N 6.767 127.008 120.200 0.068 0.000 2.360 126 E HA 0.284 4.634 4.350 0.000 0.000 0.269 126 E C -1.076 175.510 176.600 -0.023 0.000 1.022 126 E CA -0.403 56.019 56.400 0.037 0.000 0.887 126 E CB 0.842 30.536 29.700 -0.010 0.000 0.990 126 E HN 0.516 nan 8.360 nan 0.000 0.426 127 L N 6.738 127.900 121.223 -0.101 0.000 2.265 127 L HA 0.387 4.727 4.340 0.000 0.000 0.289 127 L C -2.150 174.510 176.870 -0.351 0.000 1.033 127 L CA -2.411 52.264 54.840 -0.276 0.000 0.814 127 L CB 1.219 43.119 42.059 -0.265 0.000 1.203 127 L HN 0.436 nan 8.230 nan 0.000 0.423 128 P HA -0.007 nan 4.420 nan 0.000 0.265 128 P C -0.536 176.614 177.300 -0.250 0.000 1.193 128 P CA 0.139 63.012 63.100 -0.378 0.000 0.765 128 P CB 0.297 31.720 31.700 -0.461 0.000 0.823 129 D N 1.840 122.154 120.400 -0.144 0.000 2.708 129 D HA -0.228 4.412 4.640 0.000 0.000 0.236 129 D C 0.031 176.294 176.300 -0.062 0.000 1.146 129 D CA 1.342 55.292 54.000 -0.083 0.000 0.662 129 D CB -1.718 39.046 40.800 -0.060 0.000 1.059 129 D HN 0.699 nan 8.370 nan 0.000 0.428 130 A N -0.517 122.254 122.820 -0.081 0.000 2.103 130 A HA -0.176 4.144 4.320 0.000 0.000 0.269 130 A C -0.511 177.064 177.584 -0.016 0.000 1.346 130 A CA 0.928 52.928 52.037 -0.063 0.000 0.755 130 A CB -0.673 18.308 19.000 -0.032 0.000 1.146 130 A HN 0.374 nan 8.150 nan 0.000 0.330 131 P HA -0.019 nan 4.420 nan 0.000 0.245 131 P C 0.440 177.843 177.300 0.171 0.000 1.206 131 P CA 0.219 63.386 63.100 0.111 0.000 0.781 131 P CB 0.195 32.037 31.700 0.237 0.000 0.994 132 R N 0.369 120.866 120.500 -0.006 0.000 2.623 132 R HA 0.119 4.459 4.340 0.000 0.000 0.271 132 R C 0.044 176.477 176.300 0.222 0.000 1.043 132 R CA -0.237 55.869 56.100 0.010 0.000 1.083 132 R CB 0.047 30.252 30.300 -0.159 0.000 0.974 132 R HN 0.064 nan 8.270 nan 0.000 0.436 133 F N 4.510 124.520 119.950 0.099 0.000 2.413 133 F HA 0.184 4.711 4.527 0.000 0.000 0.359 133 F C -0.315 175.498 175.800 0.022 0.000 1.122 133 F CA -1.252 56.824 58.000 0.126 0.000 1.160 133 F CB 0.120 39.272 39.000 0.252 0.000 1.146 133 F HN 0.280 nan 8.300 nan 0.000 0.514 134 L N 8.142 129.455 121.223 0.150 0.000 2.295 134 L HA 0.498 4.839 4.340 0.000 0.000 0.288 134 L C -0.123 176.474 176.870 -0.454 0.000 1.079 134 L CA -0.452 54.299 54.840 -0.149 0.000 0.830 134 L CB 0.556 42.669 42.059 0.089 0.000 1.200 134 L HN 0.492 nan 8.230 nan 0.000 0.438 135 V N 2.255 121.763 119.914 -0.675 0.000 3.258 135 V HA 0.687 4.807 4.120 0.000 0.000 0.299 135 V C 0.267 176.007 176.094 -0.589 0.000 1.376 135 V CA -0.414 61.431 62.300 -0.759 0.000 1.063 135 V CB 2.271 33.267 31.823 -1.378 0.000 1.103 135 V HN 0.685 nan 8.190 nan 0.000 0.451 136 G N 1.466 110.016 108.800 -0.415 0.000 2.568 136 G HA2 0.291 4.251 3.960 0.000 0.000 0.231 136 G HA3 0.291 4.251 3.960 0.000 0.000 0.231 136 G C 0.099 174.884 174.900 -0.193 0.000 1.261 136 G CA 0.532 45.587 45.100 -0.075 0.000 0.855 136 G HN 1.043 nan 8.290 nan 0.000 0.576 137 T N 2.439 117.103 114.554 0.183 0.000 2.761 137 T HA 0.183 4.533 4.350 0.000 0.000 0.287 137 T C -0.811 174.151 174.700 0.437 0.000 0.931 137 T CA 0.598 62.808 62.100 0.183 0.000 1.164 137 T CB -0.105 68.891 68.868 0.214 0.000 0.876 137 T HN 0.289 nan 8.240 nan 0.000 0.534 138 Y N 3.924 124.222 120.300 -0.004 0.000 2.345 138 Y HA 0.331 4.881 4.550 0.000 0.000 0.331 138 Y C -1.792 174.041 175.900 -0.112 0.000 0.959 138 Y CA -3.607 54.379 58.100 -0.189 0.000 1.204 138 Y CB 1.057 39.346 38.460 -0.284 0.000 1.135 138 Y HN 0.437 nan 8.280 nan 0.000 0.477 139 P HA -0.211 nan 4.420 nan 0.000 0.218 139 P C 0.369 177.389 177.300 -0.467 0.000 1.154 139 P CA 2.137 65.091 63.100 -0.243 0.000 0.872 139 P CB 0.093 31.613 31.700 -0.300 0.000 0.790 140 W N -2.282 119.094 121.300 0.126 0.000 3.364 140 W HA 0.234 4.894 4.660 0.000 0.000 0.397 140 W C 1.324 177.816 176.519 -0.046 0.000 1.107 140 W CA -0.145 57.229 57.345 0.049 0.000 1.892 140 W CB -0.420 29.062 29.460 0.037 0.000 1.027 140 W HN -0.088 nan 8.180 nan 0.000 0.761 141 M N -0.261 119.385 119.600 0.076 0.000 2.371 141 M HA 0.205 4.685 4.480 0.000 0.000 0.246 141 M C -0.150 176.227 176.300 0.128 0.000 1.103 141 M CA 0.864 56.210 55.300 0.077 0.000 1.010 141 M CB -0.130 32.517 32.600 0.078 0.000 1.457 141 M HN -0.327 nan 8.290 nan 0.000 0.486 142 T N 0.122 114.715 114.554 0.065 0.000 3.548 142 T HA 0.403 4.753 4.350 0.000 0.000 0.329 142 T C -0.744 173.969 174.700 0.021 0.000 0.960 142 T CA -0.418 61.731 62.100 0.083 0.000 1.041 142 T CB 1.709 70.617 68.868 0.067 0.000 1.065 142 T HN -0.007 nan 8.240 nan 0.000 0.459 143 S N 2.382 118.129 115.700 0.077 0.000 2.595 143 S HA 0.770 5.240 4.470 0.000 0.000 0.281 143 S C -1.167 173.534 174.600 0.169 0.000 1.117 143 S CA -0.865 57.418 58.200 0.138 0.000 0.873 143 S CB 1.568 64.984 63.200 0.359 0.000 1.108 143 S HN 0.406 nan 8.310 nan 0.000 0.477 144 L N 2.628 123.978 121.223 0.212 0.000 2.325 144 L HA 0.511 4.851 4.340 0.000 0.000 0.279 144 L C 1.000 178.031 176.870 0.269 0.000 1.054 144 L CA -0.048 54.925 54.840 0.222 0.000 0.804 144 L CB 1.047 43.219 42.059 0.188 0.000 1.200 144 L HN 0.959 nan 8.230 nan 0.000 0.436 145 T N 0.562 115.264 114.554 0.246 0.000 2.828 145 T HA 0.262 4.612 4.350 0.000 0.000 0.290 145 T C -1.861 172.970 174.700 0.218 0.000 1.019 145 T CA -1.379 60.871 62.100 0.251 0.000 1.031 145 T CB 0.476 69.481 68.868 0.228 0.000 1.001 145 T HN 0.438 nan 8.240 nan 0.000 0.531 146 P HA -0.151 nan 4.420 nan 0.000 0.216 146 P C 0.979 178.358 177.300 0.131 0.000 1.154 146 P CA 1.483 64.674 63.100 0.152 0.000 0.865 146 P CB -0.146 31.633 31.700 0.132 0.000 0.789 147 D N -2.434 118.044 120.400 0.131 0.000 2.349 147 D HA 0.080 4.720 4.640 0.000 0.000 0.224 147 D C 1.420 177.821 176.300 0.168 0.000 1.029 147 D CA 0.746 54.821 54.000 0.123 0.000 0.879 147 D CB -1.146 39.712 40.800 0.098 0.000 0.906 147 D HN 0.211 nan 8.370 nan 0.000 0.528 148 G N 0.570 109.493 108.800 0.206 0.000 2.168 148 G HA2 -0.422 3.538 3.960 0.000 0.000 0.263 148 G HA3 -0.422 3.538 3.960 0.000 0.000 0.263 148 G C 1.037 176.102 174.900 0.274 0.000 0.977 148 G CA 0.634 45.928 45.100 0.323 0.000 0.659 148 G HN 0.474 nan 8.290 nan 0.000 0.533 149 K N -0.288 120.209 120.400 0.162 0.000 2.418 149 K HA 0.139 4.459 4.320 0.000 0.000 0.195 149 K C 0.558 177.208 176.600 0.083 0.000 1.035 149 K CA 1.061 57.398 56.287 0.084 0.000 1.003 149 K CB 0.265 32.804 32.500 0.066 0.000 0.793 149 K HN 0.382 nan 8.250 nan 0.000 0.494 150 T N 0.826 115.461 114.554 0.134 0.000 2.893 150 T HA 0.416 4.766 4.350 0.000 0.000 0.293 150 T C -1.363 173.429 174.700 0.154 0.000 1.027 150 T CA -0.696 61.485 62.100 0.135 0.000 0.988 150 T CB 2.094 71.068 68.868 0.176 0.000 1.043 150 T HN 0.013 nan 8.240 nan 0.000 0.461 151 L N 3.652 124.953 121.223 0.129 0.000 2.341 151 L HA 0.733 5.073 4.340 0.000 0.000 0.278 151 L C -1.667 175.263 176.870 0.100 0.000 1.005 151 L CA -0.898 54.027 54.840 0.141 0.000 0.818 151 L CB 0.820 42.975 42.059 0.159 0.000 1.259 151 L HN 0.569 nan 8.230 nan 0.000 0.418 152 L N 5.551 126.805 121.223 0.052 0.000 2.346 152 L HA 0.594 4.934 4.340 0.000 0.000 0.276 152 L C -0.897 175.976 176.870 0.005 0.000 1.006 152 L CA -0.659 54.114 54.840 -0.111 0.000 0.817 152 L CB 1.692 43.565 42.059 -0.309 0.000 1.272 152 L HN 0.582 nan 8.230 nan 0.000 0.421 153 F N 1.154 121.062 119.950 -0.071 0.000 2.588 153 F HA 0.567 5.094 4.527 0.000 0.000 0.314 153 F C -1.146 174.685 175.800 0.052 0.000 1.069 153 F CA -1.277 56.727 58.000 0.008 0.000 0.931 153 F CB 0.984 40.001 39.000 0.030 0.000 1.260 153 F HN 0.275 nan 8.300 nan 0.000 0.465 154 Y N 2.484 122.904 120.300 0.200 0.000 2.310 154 Y HA 0.426 4.977 4.550 0.000 0.000 0.326 154 Y C -0.467 175.597 175.900 0.272 0.000 1.151 154 Y CA -0.356 57.822 58.100 0.131 0.000 1.195 154 Y CB 1.226 39.790 38.460 0.175 0.000 1.210 154 Y HN 0.856 nan 8.280 nan 0.000 0.483 155 Q N 5.663 125.049 119.800 -0.690 0.000 2.330 155 Q HA 0.222 4.562 4.340 0.000 0.000 0.269 155 Q C -0.989 174.443 176.000 -0.946 0.000 1.022 155 Q CA -0.549 54.982 55.803 -0.454 0.000 0.796 155 Q CB 1.162 29.775 28.738 -0.208 0.000 1.271 155 Q HN 0.879 nan 8.270 nan 0.000 0.450 156 F N 2.215 121.675 119.950 -0.817 0.000 2.243 156 F HA 0.299 4.826 4.527 0.000 0.000 0.287 156 F C 0.520 176.125 175.800 -0.325 0.000 1.067 156 F CA 0.438 58.010 58.000 -0.714 0.000 1.304 156 F CB 0.672 38.926 39.000 -1.243 0.000 1.087 156 F HN 0.458 nan 8.300 nan 0.000 0.513 157 S N 0.759 116.358 115.700 -0.167 0.000 2.568 157 S HA 0.416 4.886 4.470 0.000 0.000 0.302 157 S C -1.813 172.734 174.600 -0.087 0.000 1.082 157 S CA -1.536 56.569 58.200 -0.158 0.000 1.009 157 S CB 1.376 64.603 63.200 0.044 0.000 1.069 157 S HN 0.102 nan 8.310 nan 0.000 0.500 158 P HA 0.274 nan 4.420 nan 0.000 0.245 158 P C -0.204 176.992 177.300 -0.174 0.000 1.212 158 P CA 0.240 63.275 63.100 -0.109 0.000 0.774 158 P CB 0.100 31.764 31.700 -0.059 0.000 0.999 159 A N 0.360 123.053 122.820 -0.211 0.000 2.605 159 A HA 0.599 4.919 4.320 0.000 0.000 0.294 159 A C -3.078 174.339 177.584 -0.278 0.000 1.062 159 A CA -1.597 50.303 52.037 -0.228 0.000 0.682 159 A CB 0.839 19.752 19.000 -0.145 0.000 1.278 159 A HN -0.209 nan 8.150 nan 0.000 0.410 160 P HA 0.419 nan 4.420 nan 0.000 0.267 160 P C -0.281 176.869 177.300 -0.250 0.000 1.209 160 P CA 0.698 63.627 63.100 -0.285 0.000 0.763 160 P CB 1.050 32.658 31.700 -0.153 0.000 0.816 161 A N 3.075 125.670 122.820 -0.374 0.000 2.601 161 A HA 0.618 4.938 4.320 0.000 0.000 0.291 161 A C -1.188 176.206 177.584 -0.317 0.000 1.075 161 A CA -0.538 51.345 52.037 -0.257 0.000 0.671 161 A CB 1.687 20.560 19.000 -0.212 0.000 1.277 161 A HN 0.447 nan 8.150 nan 0.000 0.417 162 V N -0.004 119.746 119.914 -0.273 0.000 2.638 162 V HA 0.897 5.017 4.120 0.000 0.000 0.306 162 V C 0.193 175.914 176.094 -0.622 0.000 1.052 162 V CA 0.328 62.374 62.300 -0.423 0.000 0.885 162 V CB 1.461 33.064 31.823 -0.367 0.000 0.999 162 V HN 1.937 nan 8.190 nan 0.000 0.424 163 G N 3.886 111.983 108.800 -1.172 0.000 2.415 163 G HA2 0.546 4.506 3.960 0.000 0.000 0.269 163 G HA3 0.546 4.506 3.960 0.000 0.000 0.269 163 G C -0.690 173.806 174.900 -0.674 0.000 1.209 163 G CA -0.476 43.933 45.100 -1.153 0.000 0.835 163 G HN 1.171 nan 8.290 nan 0.000 0.534 164 V N 2.704 122.335 119.914 -0.472 0.000 2.328 164 V HA 0.331 4.451 4.120 0.000 0.000 0.278 164 V C -0.152 175.788 176.094 -0.257 0.000 1.021 164 V CA -0.589 61.495 62.300 -0.360 0.000 0.838 164 V CB 1.274 32.865 31.823 -0.385 0.000 0.999 164 V HN 0.487 nan 8.190 nan 0.000 0.447 165 V N 3.688 123.581 119.914 -0.035 0.000 2.409 165 V HA 0.359 4.479 4.120 0.000 0.000 0.291 165 V C -0.299 175.819 176.094 0.041 0.000 1.020 165 V CA -0.604 61.732 62.300 0.059 0.000 0.848 165 V CB 1.995 33.942 31.823 0.207 0.000 0.990 165 V HN 0.905 nan 8.190 nan 0.000 0.430 166 D N 4.331 124.742 120.400 0.018 0.000 2.422 166 D HA 0.268 4.908 4.640 0.000 0.000 0.227 166 D C 0.975 177.278 176.300 0.005 0.000 1.190 166 D CA -0.052 53.958 54.000 0.018 0.000 0.905 166 D CB 0.887 41.690 40.800 0.005 0.000 1.034 166 D HN 0.433 nan 8.370 nan 0.000 0.507 167 L N 2.597 123.814 121.223 -0.009 0.000 2.093 167 L HA -0.061 4.279 4.340 0.000 0.000 0.208 167 L C 2.238 179.046 176.870 -0.104 0.000 1.085 167 L CA 0.813 55.606 54.840 -0.078 0.000 0.755 167 L CB -0.290 41.682 42.059 -0.146 0.000 0.904 167 L HN 0.520 nan 8.230 nan 0.000 0.435 168 E N 0.696 120.853 120.200 -0.071 0.000 2.051 168 E HA -0.197 4.153 4.350 0.000 0.000 0.192 168 E C 2.030 178.603 176.600 -0.044 0.000 0.991 168 E CA 1.367 57.731 56.400 -0.061 0.000 0.799 168 E CB -0.143 29.541 29.700 -0.027 0.000 0.748 168 E HN 0.431 nan 8.360 nan 0.000 0.449 169 G N -0.057 108.728 108.800 -0.024 0.000 2.920 169 G HA2 -0.090 3.870 3.960 0.000 0.000 0.208 169 G HA3 -0.090 3.870 3.960 0.000 0.000 0.208 169 G C -0.012 174.881 174.900 -0.013 0.000 1.159 169 G CA 0.131 45.222 45.100 -0.014 0.000 0.784 169 G HN 0.222 nan 8.290 nan 0.000 0.535 170 K N -0.997 119.390 120.400 -0.023 0.000 3.244 170 K HA -0.105 4.215 4.320 0.000 0.000 0.270 170 K C -0.102 176.510 176.600 0.019 0.000 1.016 170 K CA 0.293 56.570 56.287 -0.016 0.000 0.754 170 K CB -1.731 30.752 32.500 -0.029 0.000 1.326 170 K HN 0.667 nan 8.250 nan 0.000 0.465 171 A N 0.678 123.523 122.820 0.041 0.000 2.574 171 A HA 0.630 4.950 4.320 0.000 0.000 0.297 171 A C -1.014 176.643 177.584 0.121 0.000 1.062 171 A CA -0.881 51.205 52.037 0.081 0.000 0.686 171 A CB 0.848 19.883 19.000 0.057 0.000 1.285 171 A HN 0.276 nan 8.150 nan 0.000 0.403 172 F N 2.309 122.284 119.950 0.041 0.000 2.484 172 F HA 0.426 4.953 4.527 0.000 0.000 0.360 172 F C 1.005 176.834 175.800 0.047 0.000 1.101 172 F CA 0.233 58.270 58.000 0.062 0.000 1.251 172 F CB 0.859 39.902 39.000 0.072 0.000 1.132 172 F HN 0.591 nan 8.300 nan 0.000 0.570 173 K N 4.975 124.874 120.400 -0.834 0.000 2.159 173 K HA 0.198 4.519 4.320 0.000 0.000 0.210 173 K C -0.080 176.053 176.600 -0.779 0.000 1.026 173 K CA 0.558 56.494 56.287 -0.585 0.000 0.959 173 K CB 0.094 32.394 32.500 -0.333 0.000 0.890 173 K HN 0.822 nan 8.250 nan 0.000 0.459 174 R N -0.980 118.885 120.500 -1.059 0.000 2.780 174 R HA 0.358 4.698 4.340 0.000 0.000 0.280 174 R C -1.076 175.027 176.300 -0.329 0.000 1.016 174 R CA -0.796 55.002 56.100 -0.504 0.000 0.854 174 R CB 0.441 30.618 30.300 -0.205 0.000 1.293 174 R HN -0.184 nan 8.270 nan 0.000 0.483 175 M N 1.479 121.068 119.600 -0.018 0.000 2.300 175 M HA 0.409 4.889 4.480 0.000 0.000 0.348 175 M C -1.024 175.208 176.300 -0.113 0.000 1.151 175 M CA -1.137 54.134 55.300 -0.047 0.000 1.046 175 M CB 1.178 33.811 32.600 0.054 0.000 1.647 175 M HN 0.465 nan 8.290 nan 0.000 0.451 176 L N 3.239 124.360 121.223 -0.171 0.000 2.287 176 L HA 0.342 4.682 4.340 0.000 0.000 0.287 176 L C -0.169 176.648 176.870 -0.088 0.000 1.022 176 L CA -0.227 54.539 54.840 -0.125 0.000 0.814 176 L CB 0.877 42.845 42.059 -0.151 0.000 1.217 176 L HN 0.495 nan 8.230 nan 0.000 0.420 177 D N 2.982 123.346 120.400 -0.060 0.000 2.343 177 D HA 0.280 4.920 4.640 0.000 0.000 0.255 177 D C -0.270 176.007 176.300 -0.039 0.000 1.187 177 D CA 0.241 54.207 54.000 -0.055 0.000 0.875 177 D CB 1.703 42.477 40.800 -0.043 0.000 1.136 177 D HN 0.110 nan 8.370 nan 0.000 0.469 178 V N 4.215 124.107 119.914 -0.037 0.000 3.001 178 V HA 0.365 4.486 4.120 0.000 0.000 0.314 178 V C -2.031 174.054 176.094 -0.016 0.000 1.099 178 V CA -1.750 60.544 62.300 -0.010 0.000 0.989 178 V CB 2.403 34.258 31.823 0.053 0.000 1.040 178 V HN 0.390 nan 8.190 nan 0.000 0.434 179 P HA 0.144 nan 4.420 nan 0.000 0.275 179 P C -0.748 176.544 177.300 -0.013 0.000 1.270 179 P CA -0.419 62.698 63.100 0.029 0.000 0.791 179 P CB 0.336 32.109 31.700 0.122 0.000 1.089 180 D N 0.413 120.810 120.400 -0.006 0.000 2.541 180 D HA 0.077 4.717 4.640 0.000 0.000 0.231 180 D C -0.312 175.895 176.300 -0.155 0.000 1.163 180 D CA 0.570 54.532 54.000 -0.063 0.000 1.077 180 D CB -0.822 40.013 40.800 0.059 0.000 1.110 180 D HN 0.199 nan 8.370 nan 0.000 0.499 181 c N 1.252 119.622 118.600 -0.383 0.000 3.044 181 c HA 0.654 5.224 4.570 0.000 0.000 0.315 181 c C -0.580 173.024 174.090 -0.810 0.000 1.320 181 c CA -0.956 55.175 56.329 -0.329 0.000 1.582 181 c CB 1.138 43.668 42.510 0.033 0.000 2.039 181 c HN 0.407 nan 8.230 nan 0.000 0.466 182 Y N -1.401 118.997 120.300 0.164 0.000 2.588 182 Y HA 0.642 5.192 4.550 0.000 0.000 0.343 182 Y C -0.104 175.925 175.900 0.215 0.000 1.065 182 Y CA -0.403 57.658 58.100 -0.064 0.000 1.038 182 Y CB 0.590 39.090 38.460 0.066 0.000 1.297 182 Y HN 0.964 nan 8.280 nan 0.000 0.467 183 H N -0.315 118.722 119.070 -0.055 0.000 4.747 183 H HA -0.057 4.499 4.556 0.000 0.000 0.260 183 H C -1.705 173.462 175.328 -0.268 0.000 0.537 183 H CA 0.222 56.211 56.048 -0.100 0.000 0.689 183 H CB -0.355 29.419 29.762 0.020 0.000 0.913 183 H HN 0.639 nan 8.280 nan 0.000 0.306 184 I N 1.984 122.317 120.570 -0.395 0.000 2.500 184 I HA 0.289 4.459 4.170 0.000 0.000 0.286 184 I C -0.851 175.002 176.117 -0.441 0.000 1.063 184 I CA -0.296 60.819 61.300 -0.308 0.000 1.062 184 I CB 1.000 38.855 38.000 -0.241 0.000 1.223 184 I HN 0.232 nan 8.210 nan 0.000 0.435 185 F N 6.732 126.813 119.950 0.217 0.000 2.359 185 F HA 0.473 5.000 4.527 0.000 0.000 0.370 185 F C -2.451 173.486 175.800 0.228 0.000 1.077 185 F CA -2.749 55.185 58.000 -0.109 0.000 1.136 185 F CB 0.832 39.397 39.000 -0.725 0.000 1.387 185 F HN 0.152 nan 8.300 nan 0.000 0.468 186 P HA 0.166 nan 4.420 nan 0.000 0.271 186 P C 0.722 178.325 177.300 0.506 0.000 1.216 186 P CA 0.119 63.534 63.100 0.525 0.000 0.776 186 P CB 1.035 33.002 31.700 0.445 0.000 0.881 187 T N -0.802 114.007 114.554 0.425 0.000 2.969 187 T HA 0.620 4.970 4.350 0.000 0.000 0.258 187 T C 0.327 175.165 174.700 0.230 0.000 0.962 187 T CA 0.031 62.336 62.100 0.342 0.000 0.903 187 T CB 0.229 69.325 68.868 0.380 0.000 1.177 187 T HN 0.474 nan 8.240 nan 0.000 0.511 188 A N 1.210 124.158 122.820 0.213 0.000 2.581 188 A HA 0.749 5.069 4.320 0.000 0.000 0.290 188 A C -2.545 175.109 177.584 0.117 0.000 1.119 188 A CA -1.366 50.748 52.037 0.128 0.000 0.670 188 A CB 0.444 19.485 19.000 0.068 0.000 1.280 188 A HN -0.099 nan 8.150 nan 0.000 0.425 189 P HA -0.080 nan 4.420 nan 0.000 0.221 189 P C 0.110 177.340 177.300 -0.118 0.000 1.145 189 P CA 2.010 65.126 63.100 0.027 0.000 0.795 189 P CB 0.141 31.838 31.700 -0.005 0.000 0.775 190 D N -3.921 116.326 120.400 -0.255 0.000 2.540 190 D HA 0.087 4.727 4.640 0.000 0.000 0.229 190 D C -0.337 175.691 176.300 -0.452 0.000 1.250 190 D CA -0.111 53.423 54.000 -0.778 0.000 0.817 190 D CB -0.300 40.127 40.800 -0.622 0.000 1.060 190 D HN -0.105 nan 8.370 nan 0.000 0.508 191 T N 0.425 114.978 114.554 -0.002 0.000 2.933 191 T HA 0.638 4.988 4.350 0.000 0.000 0.305 191 T C -1.030 173.835 174.700 0.275 0.000 1.092 191 T CA -0.774 61.355 62.100 0.047 0.000 1.008 191 T CB 1.651 70.485 68.868 -0.056 0.000 1.102 191 T HN 0.184 nan 8.240 nan 0.000 0.469 192 F N 0.185 120.178 119.950 0.072 0.000 2.693 192 F HA 0.869 5.396 4.527 0.000 0.000 0.309 192 F C -2.303 173.480 175.800 -0.029 0.000 1.129 192 F CA -1.828 56.263 58.000 0.151 0.000 0.948 192 F CB 0.813 39.928 39.000 0.192 0.000 1.315 192 F HN 0.420 nan 8.300 nan 0.000 0.447 193 F N 1.957 122.110 119.950 0.337 0.000 2.523 193 F HA 0.841 5.368 4.527 0.000 0.000 0.329 193 F C -0.026 176.049 175.800 0.459 0.000 1.061 193 F CA -0.917 57.239 58.000 0.260 0.000 0.967 193 F CB 2.245 41.355 39.000 0.184 0.000 1.218 193 F HN 0.409 nan 8.300 nan 0.000 0.480 194 M N 1.058 120.999 119.600 0.569 0.000 2.593 194 M HA 0.298 4.778 4.480 0.000 0.000 0.290 194 M C -1.240 175.430 176.300 0.616 0.000 1.244 194 M CA -0.727 54.901 55.300 0.546 0.000 0.857 194 M CB 2.817 35.635 32.600 0.363 0.000 1.738 194 M HN 0.578 nan 8.290 nan 0.000 0.461 195 H N 1.105 120.520 119.070 0.576 0.000 2.519 195 H HA 0.452 5.008 4.556 0.000 0.000 0.316 195 H C -1.482 174.102 175.328 0.427 0.000 1.065 195 H CA -0.641 55.696 56.048 0.482 0.000 1.264 195 H CB 0.911 30.908 29.762 0.392 0.000 1.413 195 H HN 0.778 nan 8.280 nan 0.000 0.465 196 c N 4.792 123.386 118.600 -0.010 0.000 2.351 196 c HA 0.220 4.790 4.570 0.000 0.000 0.359 196 c C 2.148 176.153 174.090 -0.141 0.000 1.193 196 c CA -0.804 55.531 56.329 0.011 0.000 2.270 196 c CB 1.071 43.670 42.510 0.149 0.000 2.369 196 c HN 0.974 nan 8.230 nan 0.000 0.553 197 R N 1.288 121.846 120.500 0.096 0.000 2.117 197 R HA -0.184 4.156 4.340 0.000 0.000 0.243 197 R C 1.390 177.663 176.300 -0.044 0.000 1.143 197 R CA 2.475 58.621 56.100 0.077 0.000 0.968 197 R CB -0.317 30.085 30.300 0.169 0.000 0.863 197 R HN 0.941 nan 8.270 nan 0.000 0.444 198 D N -1.491 118.863 120.400 -0.076 0.000 2.363 198 D HA 0.025 4.665 4.640 0.000 0.000 0.226 198 D C 1.063 177.208 176.300 -0.259 0.000 1.020 198 D CA 0.922 54.840 54.000 -0.137 0.000 0.892 198 D CB 0.115 40.836 40.800 -0.130 0.000 0.900 198 D HN 0.459 nan 8.370 nan 0.000 0.531 199 G N -0.132 108.464 108.800 -0.340 0.000 2.175 199 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 199 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 199 G C 0.403 175.047 174.900 -0.426 0.000 0.982 199 G CA 0.482 45.136 45.100 -0.744 0.000 0.641 199 G HN 0.851 nan 8.290 nan 0.000 0.527 200 S N -0.639 115.025 115.700 -0.061 0.000 2.707 200 S HA 0.852 5.322 4.470 0.000 0.000 0.276 200 S C -0.242 174.649 174.600 0.485 0.000 1.179 200 S CA -0.752 57.589 58.200 0.235 0.000 0.992 200 S CB 2.345 65.664 63.200 0.198 0.000 1.030 200 S HN 0.862 nan 8.310 nan 0.000 0.554 201 L N 0.845 122.405 121.223 0.562 0.000 2.334 201 L HA 0.788 5.128 4.340 0.000 0.000 0.276 201 L C -0.131 176.974 176.870 0.392 0.000 1.014 201 L CA -0.490 54.670 54.840 0.534 0.000 0.815 201 L CB 1.434 43.761 42.059 0.446 0.000 1.268 201 L HN 1.039 nan 8.230 nan 0.000 0.428 202 A N 3.960 126.950 122.820 0.284 0.000 2.331 202 A HA 0.611 4.931 4.320 0.000 0.000 0.320 202 A C -0.741 176.755 177.584 -0.146 0.000 1.138 202 A CA -0.681 51.330 52.037 -0.043 0.000 0.790 202 A CB 0.752 19.637 19.000 -0.191 0.000 1.206 202 A HN 0.621 nan 8.150 nan 0.000 0.470 203 K N 2.309 122.486 120.400 -0.371 0.000 2.213 203 K HA 0.580 4.900 4.320 0.000 0.000 0.270 203 K C -1.473 174.740 176.600 -0.645 0.000 1.002 203 K CA -0.310 55.494 56.287 -0.805 0.000 0.868 203 K CB 1.086 33.175 32.500 -0.685 0.000 1.093 203 K HN 0.423 nan 8.250 nan 0.000 0.454 204 V N 3.364 122.779 119.914 -0.832 0.000 2.407 204 V HA 0.509 4.629 4.120 0.000 0.000 0.291 204 V C -0.562 175.207 176.094 -0.541 0.000 1.018 204 V CA -0.931 60.928 62.300 -0.735 0.000 0.842 204 V CB 1.233 32.353 31.823 -1.172 0.000 0.996 204 V HN 0.887 nan 8.190 nan 0.000 0.426 205 A N 6.170 128.830 122.820 -0.266 0.000 2.273 205 A HA 0.925 5.245 4.320 0.000 0.000 0.315 205 A C -0.784 176.800 177.584 0.001 0.000 1.256 205 A CA -0.401 51.548 52.037 -0.147 0.000 0.851 205 A CB 0.509 19.410 19.000 -0.164 0.000 1.172 205 A HN 0.910 nan 8.150 nan 0.000 0.508 206 F N 1.156 121.053 119.950 -0.088 0.000 2.561 206 F HA 0.902 5.429 4.527 0.000 0.000 0.321 206 F C 0.348 176.134 175.800 -0.023 0.000 1.065 206 F CA -1.006 56.969 58.000 -0.041 0.000 0.934 206 F CB 1.157 40.161 39.000 0.008 0.000 1.215 206 F HN 0.631 nan 8.300 nan 0.000 0.471 207 G N -0.106 108.735 108.800 0.068 0.000 2.820 207 G HA2 0.368 4.328 3.960 0.000 0.000 0.291 207 G HA3 0.368 4.328 3.960 0.000 0.000 0.291 207 G C 0.213 175.164 174.900 0.086 0.000 1.323 207 G CA -0.195 44.896 45.100 -0.015 0.000 1.055 207 G HN 0.914 nan 8.290 nan 0.000 0.520 208 T N -1.046 113.529 114.554 0.034 0.000 2.977 208 T HA 0.032 4.382 4.350 0.000 0.000 0.271 208 T C 0.618 175.344 174.700 0.044 0.000 1.105 208 T CA 1.916 64.045 62.100 0.048 0.000 1.116 208 T CB -0.518 68.359 68.868 0.015 0.000 0.878 208 T HN 0.712 nan 8.240 nan 0.000 0.509 209 E N -1.765 118.459 120.200 0.039 0.000 2.423 209 E HA 0.536 4.886 4.350 0.000 0.000 0.280 209 E C -0.139 176.476 176.600 0.026 0.000 1.030 209 E CA -0.877 55.539 56.400 0.027 0.000 0.812 209 E CB 1.053 30.762 29.700 0.014 0.000 1.313 209 E HN 0.201 nan 8.360 nan 0.000 0.456 210 G N 0.428 109.239 108.800 0.019 0.000 2.712 210 G HA2 -0.117 3.843 3.960 0.000 0.000 0.683 210 G HA3 -0.117 3.843 3.960 0.000 0.000 0.683 210 G C -0.467 174.443 174.900 0.017 0.000 1.320 210 G CA -0.444 44.664 45.100 0.014 0.000 0.847 210 G HN 0.647 nan 8.290 nan 0.000 0.553 211 T N 3.661 118.219 114.554 0.008 0.000 2.888 211 T HA 0.494 4.844 4.350 0.000 0.000 0.301 211 T C -1.080 173.625 174.700 0.008 0.000 1.001 211 T CA 0.258 62.360 62.100 0.004 0.000 1.147 211 T CB 1.012 69.878 68.868 -0.005 0.000 0.931 211 T HN 0.714 nan 8.240 nan 0.000 0.541 212 P HA 0.149 nan 4.420 nan 0.000 0.272 212 P C -0.415 176.867 177.300 -0.029 0.000 1.223 212 P CA -0.463 62.647 63.100 0.016 0.000 0.784 212 P CB 0.787 32.500 31.700 0.022 0.000 0.923 213 E N 2.012 122.183 120.200 -0.050 0.000 2.152 213 E HA 0.325 4.676 4.350 0.000 0.000 0.285 213 E C -0.767 175.758 176.600 -0.126 0.000 1.043 213 E CA -0.464 55.892 56.400 -0.074 0.000 0.839 213 E CB 0.186 29.841 29.700 -0.074 0.000 1.069 213 E HN 0.352 nan 8.360 nan 0.000 0.399 214 I N 4.168 124.666 120.570 -0.120 0.000 2.465 214 I HA 0.288 4.458 4.170 0.000 0.000 0.291 214 I C -0.140 175.881 176.117 -0.160 0.000 1.014 214 I CA -0.683 60.509 61.300 -0.181 0.000 1.093 214 I CB 2.053 39.952 38.000 -0.169 0.000 1.267 214 I HN 0.517 nan 8.210 nan 0.000 0.431 215 T N 1.067 115.491 114.554 -0.216 0.000 2.906 215 T HA 0.521 4.871 4.350 0.000 0.000 0.295 215 T C -0.757 173.828 174.700 -0.192 0.000 1.061 215 T CA -0.837 61.188 62.100 -0.125 0.000 1.000 215 T CB 1.941 70.773 68.868 -0.060 0.000 1.103 215 T HN 0.398 nan 8.240 nan 0.000 0.486 216 H N 1.160 120.249 119.070 0.032 0.000 2.529 216 H HA 0.567 5.124 4.556 0.000 0.000 0.348 216 H C 0.634 176.031 175.328 0.115 0.000 1.152 216 H CA -0.386 55.708 56.048 0.076 0.000 1.202 216 H CB 2.204 32.001 29.762 0.057 0.000 1.562 216 H HN 0.985 nan 8.280 nan 0.000 0.515 217 T N -0.863 113.879 114.554 0.312 0.000 2.852 217 T HA 0.228 4.578 4.350 0.000 0.000 0.281 217 T C 0.415 175.268 174.700 0.254 0.000 0.993 217 T CA -1.082 61.204 62.100 0.311 0.000 0.933 217 T CB 0.909 70.049 68.868 0.453 0.000 1.187 217 T HN 0.680 nan 8.240 nan 0.000 0.559 218 E N -0.004 120.320 120.200 0.207 0.000 2.409 218 E HA 0.368 4.718 4.350 0.000 0.000 0.257 218 E C -0.697 175.911 176.600 0.012 0.000 1.150 218 E CA -1.021 55.411 56.400 0.053 0.000 0.942 218 E CB 0.341 30.024 29.700 -0.028 0.000 0.979 218 E HN 0.355 nan 8.360 nan 0.000 0.447 219 V N 2.854 122.723 119.914 -0.075 0.000 2.470 219 V HA -0.049 4.071 4.120 0.000 0.000 0.276 219 V C 0.254 176.202 176.094 -0.243 0.000 1.040 219 V CA 0.012 62.212 62.300 -0.167 0.000 1.008 219 V CB -0.507 31.173 31.823 -0.238 0.000 0.990 219 V HN 0.722 nan 8.190 nan 0.000 0.477 220 F N 3.583 123.254 119.950 -0.465 0.000 2.664 220 F HA 0.468 4.995 4.527 0.000 0.000 0.303 220 F C 0.396 175.980 175.800 -0.359 0.000 1.092 220 F CA -0.662 57.008 58.000 -0.549 0.000 1.305 220 F CB -0.560 37.920 39.000 -0.865 0.000 1.054 220 F HN 0.671 nan 8.300 nan 0.000 0.565 221 H N -1.777 116.854 119.070 -0.731 0.000 3.085 221 H HA 0.629 5.185 4.556 0.000 0.000 0.356 221 H C -3.389 171.691 175.328 -0.414 0.000 1.178 221 H CA -2.491 53.190 56.048 -0.611 0.000 1.214 221 H CB 0.850 30.035 29.762 -0.961 0.000 1.881 221 H HN -0.175 nan 8.280 nan 0.000 0.538 222 P HA 0.016 nan 4.420 nan 0.000 0.272 222 P C 0.392 177.591 177.300 -0.168 0.000 1.240 222 P CA -0.253 62.734 63.100 -0.187 0.000 0.791 222 P CB 1.459 33.075 31.700 -0.142 0.000 0.978 223 E N 0.448 120.544 120.200 -0.172 0.000 2.268 223 E HA -0.194 4.156 4.350 0.000 0.000 0.195 223 E C 0.554 177.020 176.600 -0.224 0.000 0.995 223 E CA 1.099 57.419 56.400 -0.132 0.000 0.836 223 E CB -0.020 29.634 29.700 -0.078 0.000 0.763 223 E HN 0.449 nan 8.360 nan 0.000 0.491 224 D N -0.113 120.099 120.400 -0.313 0.000 2.342 224 D HA 0.006 4.646 4.640 0.000 0.000 0.221 224 D C -0.154 175.568 176.300 -0.963 0.000 1.101 224 D CA -0.027 53.655 54.000 -0.530 0.000 0.837 224 D CB -0.055 40.621 40.800 -0.206 0.000 0.938 224 D HN 0.043 nan 8.370 nan 0.000 0.508 225 E N 0.214 119.912 120.200 -0.836 0.000 2.129 225 E HA 0.285 4.635 4.350 0.000 0.000 0.268 225 E C -1.130 174.927 176.600 -0.905 0.000 0.900 225 E CA -0.751 55.220 56.400 -0.715 0.000 0.755 225 E CB 0.661 30.168 29.700 -0.321 0.000 1.117 225 E HN -0.063 nan 8.360 nan 0.000 0.410 226 F N 4.214 123.895 119.950 -0.449 0.000 2.385 226 F HA 0.293 4.820 4.527 0.000 0.000 0.360 226 F C -0.237 175.210 175.800 -0.589 0.000 1.122 226 F CA -0.924 56.684 58.000 -0.654 0.000 1.090 226 F CB 0.458 38.772 39.000 -1.143 0.000 1.150 226 F HN 0.300 nan 8.300 nan 0.000 0.472 227 L N 5.258 126.242 121.223 -0.398 0.000 2.278 227 L HA 0.355 4.695 4.340 0.000 0.000 0.287 227 L C 0.528 177.476 176.870 0.128 0.000 1.072 227 L CA -0.461 54.179 54.840 -0.332 0.000 0.819 227 L CB 0.179 41.511 42.059 -1.213 0.000 1.176 227 L HN 0.510 nan 8.230 nan 0.000 0.435 228 I N -0.045 120.749 120.570 0.373 0.000 3.205 228 I HA 0.001 4.171 4.170 0.000 0.000 0.287 228 I C 0.945 177.264 176.117 0.337 0.000 1.266 228 I CA 0.083 61.617 61.300 0.390 0.000 1.378 228 I CB 0.441 38.644 38.000 0.338 0.000 1.347 228 I HN 0.539 nan 8.210 nan 0.000 0.603 229 N N 1.232 119.976 118.700 0.074 0.000 2.515 229 N HA -0.050 4.690 4.740 0.000 0.000 0.185 229 N C -0.237 174.932 175.510 -0.568 0.000 1.109 229 N CA 0.826 53.689 53.050 -0.310 0.000 0.903 229 N CB -0.356 37.531 38.487 -0.999 0.000 0.969 229 N HN 0.659 nan 8.380 nan 0.000 0.450 230 H N 0.053 118.974 119.070 -0.247 0.000 2.328 230 H HA 0.273 4.829 4.556 0.000 0.000 0.230 230 H C -2.128 173.090 175.328 -0.183 0.000 1.481 230 H CA -1.574 54.364 56.048 -0.184 0.000 1.306 230 H CB 0.642 30.284 29.762 -0.201 0.000 1.531 230 H HN 0.154 nan 8.280 nan 0.000 0.533 231 P HA 0.248 nan 4.420 nan 0.000 0.274 231 P C -0.330 176.842 177.300 -0.214 0.000 1.246 231 P CA -0.497 62.214 63.100 -0.649 0.000 0.795 231 P CB 1.404 32.024 31.700 -1.801 0.000 1.006 232 A N 1.376 124.093 122.820 -0.173 0.000 2.305 232 A HA 0.540 4.860 4.320 0.000 0.000 0.322 232 A C -1.429 176.088 177.584 -0.111 0.000 1.187 232 A CA -0.370 51.686 52.037 0.031 0.000 0.825 232 A CB 0.335 19.403 19.000 0.114 0.000 1.164 232 A HN 0.577 nan 8.150 nan 0.000 0.498 233 Y N 1.913 122.086 120.300 -0.212 0.000 2.354 233 Y HA 0.532 5.082 4.550 0.000 0.000 0.330 233 Y C -0.327 175.488 175.900 -0.141 0.000 1.011 233 Y CA -0.957 56.856 58.100 -0.478 0.000 1.099 233 Y CB 2.012 39.764 38.460 -1.181 0.000 1.179 233 Y HN 0.566 nan 8.280 nan 0.000 0.442 234 S N 5.703 121.103 115.700 -0.499 0.000 2.461 234 S HA 0.191 4.661 4.470 0.000 0.000 0.322 234 S C 0.804 174.968 174.600 -0.727 0.000 1.063 234 S CA -0.408 57.570 58.200 -0.370 0.000 1.120 234 S CB 0.902 64.115 63.200 0.021 0.000 0.968 234 S HN 1.001 nan 8.310 nan 0.000 0.467 235 Q N 3.875 123.222 119.800 -0.755 0.000 2.167 235 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 235 Q C 1.593 177.481 176.000 -0.187 0.000 0.970 235 Q CA 1.343 56.830 55.803 -0.527 0.000 0.855 235 Q CB 0.071 28.707 28.738 -0.171 0.000 0.911 235 Q HN 0.673 nan 8.270 nan 0.000 0.438 236 K N -0.900 119.425 120.400 -0.125 0.000 2.217 236 K HA -0.036 4.284 4.320 0.000 0.000 0.202 236 K C 1.496 178.074 176.600 -0.037 0.000 1.051 236 K CA 0.956 57.213 56.287 -0.049 0.000 0.952 236 K CB 0.190 32.672 32.500 -0.030 0.000 0.736 236 K HN 0.127 nan 8.250 nan 0.000 0.453 237 A N 0.015 122.806 122.820 -0.049 0.000 2.303 237 A HA 0.243 4.564 4.320 0.000 0.000 0.217 237 A C 1.235 178.793 177.584 -0.043 0.000 1.205 237 A CA 0.590 52.625 52.037 -0.003 0.000 0.875 237 A CB 0.118 19.182 19.000 0.106 0.000 0.910 237 A HN 0.322 nan 8.150 nan 0.000 0.501 238 G N -0.374 108.374 108.800 -0.085 0.000 2.258 238 G HA2 -0.290 3.670 3.960 0.000 0.000 0.274 238 G HA3 -0.290 3.670 3.960 0.000 0.000 0.274 238 G C 0.220 175.085 174.900 -0.059 0.000 1.021 238 G CA 0.780 45.859 45.100 -0.035 0.000 0.798 238 G HN 0.712 nan 8.290 nan 0.000 0.507 239 R N -0.257 120.169 120.500 -0.122 0.000 2.338 239 R HA 0.716 5.056 4.340 0.000 0.000 0.317 239 R C -0.370 175.806 176.300 -0.205 0.000 0.968 239 R CA -0.960 55.005 56.100 -0.226 0.000 0.849 239 R CB 0.748 30.813 30.300 -0.391 0.000 1.128 239 R HN 0.204 nan 8.270 nan 0.000 0.448 240 L N 5.726 126.782 121.223 -0.279 0.000 2.298 240 L HA 0.502 4.842 4.340 0.000 0.000 0.284 240 L C -1.155 175.521 176.870 -0.322 0.000 1.013 240 L CA -0.981 53.628 54.840 -0.386 0.000 0.824 240 L CB 1.666 43.354 42.059 -0.618 0.000 1.221 240 L HN 0.455 nan 8.230 nan 0.000 0.418 241 V N 4.731 124.462 119.914 -0.306 0.000 2.311 241 V HA 0.284 4.404 4.120 0.000 0.000 0.275 241 V C -0.666 175.378 176.094 -0.083 0.000 1.022 241 V CA -0.509 61.689 62.300 -0.169 0.000 0.830 241 V CB 1.334 33.056 31.823 -0.169 0.000 1.012 241 V HN 0.624 nan 8.190 nan 0.000 0.452 242 W N 8.262 129.514 121.300 -0.079 0.000 2.336 242 W HA 0.511 5.171 4.660 0.000 0.000 0.315 242 W C -2.903 173.637 176.519 0.036 0.000 1.016 242 W CA -2.737 54.584 57.345 -0.040 0.000 1.318 242 W CB 2.351 31.773 29.460 -0.064 0.000 1.247 242 W HN 0.400 nan 8.180 nan 0.000 0.414 243 P HA 0.292 nan 4.420 nan 0.000 0.282 243 P C -0.005 177.455 177.300 0.266 0.000 1.259 243 P CA 0.148 63.399 63.100 0.253 0.000 0.826 243 P CB 1.539 33.353 31.700 0.189 0.000 1.064 244 T N -1.911 112.740 114.554 0.161 0.000 2.922 244 T HA 0.279 4.629 4.350 0.000 0.000 0.281 244 T C 0.769 175.606 174.700 0.228 0.000 1.005 244 T CA -0.207 61.955 62.100 0.104 0.000 0.982 244 T CB 0.107 68.972 68.868 -0.005 0.000 1.158 244 T HN 0.143 nan 8.240 nan 0.000 0.566 245 Y N 0.921 121.241 120.300 0.033 0.000 2.384 245 Y HA -0.015 4.535 4.550 0.000 0.000 0.289 245 Y C 2.926 178.823 175.900 -0.006 0.000 1.152 245 Y CA 1.513 59.617 58.100 0.006 0.000 1.258 245 Y CB -1.294 37.136 38.460 -0.051 0.000 0.979 245 Y HN 0.904 nan 8.280 nan 0.000 0.549 246 T N -4.712 109.929 114.554 0.145 0.000 3.086 246 T HA 0.417 4.767 4.350 0.000 0.000 0.250 246 T C 1.725 176.463 174.700 0.064 0.000 1.074 246 T CA 0.565 62.709 62.100 0.073 0.000 0.988 246 T CB 0.067 68.951 68.868 0.027 0.000 0.988 246 T HN 0.377 nan 8.240 nan 0.000 0.530 247 G N 1.467 110.316 108.800 0.081 0.000 2.194 247 G HA2 -0.251 3.709 3.960 0.000 0.000 0.236 247 G HA3 -0.251 3.709 3.960 0.000 0.000 0.236 247 G C -0.006 174.908 174.900 0.024 0.000 0.987 247 G CA 0.064 45.203 45.100 0.065 0.000 0.635 247 G HN 0.825 nan 8.290 nan 0.000 0.520 248 K N 0.712 121.110 120.400 -0.003 0.000 2.448 248 K HA 0.497 4.817 4.320 0.000 0.000 0.278 248 K C 0.013 176.571 176.600 -0.071 0.000 1.009 248 K CA -0.094 56.151 56.287 -0.070 0.000 0.995 248 K CB 0.094 32.525 32.500 -0.116 0.000 0.917 248 K HN 0.268 nan 8.250 nan 0.000 0.481 249 I N 4.708 125.211 120.570 -0.112 0.000 2.418 249 I HA 0.163 4.333 4.170 0.000 0.000 0.287 249 I C -0.351 175.695 176.117 -0.118 0.000 1.008 249 I CA -0.858 60.410 61.300 -0.052 0.000 1.104 249 I CB 1.416 39.417 38.000 0.002 0.000 1.264 249 I HN 0.576 nan 8.210 nan 0.000 0.438 250 H N 6.477 125.613 119.070 0.110 0.000 2.594 250 H HA 0.365 4.921 4.556 0.000 0.000 0.304 250 H C -0.685 174.696 175.328 0.090 0.000 1.068 250 H CA -0.271 55.866 56.048 0.149 0.000 1.308 250 H CB 1.371 31.307 29.762 0.290 0.000 1.409 250 H HN 0.506 nan 8.280 nan 0.000 0.460 251 Q N 3.097 122.967 119.800 0.116 0.000 2.316 251 Q HA 0.439 4.779 4.340 0.000 0.000 0.264 251 Q C -0.658 175.294 176.000 -0.080 0.000 0.987 251 Q CA -0.940 54.849 55.803 -0.024 0.000 0.852 251 Q CB 2.256 30.954 28.738 -0.067 0.000 1.287 251 Q HN 0.448 nan 8.270 nan 0.000 0.448 252 I N 1.387 121.822 120.570 -0.225 0.000 2.466 252 I HA 0.161 4.331 4.170 0.000 0.000 0.289 252 I C -0.713 175.170 176.117 -0.391 0.000 1.026 252 I CA -0.598 60.458 61.300 -0.407 0.000 1.078 252 I CB 1.868 39.507 38.000 -0.602 0.000 1.249 252 I HN 0.443 nan 8.210 nan 0.000 0.429 253 D N 5.774 125.948 120.400 -0.377 0.000 2.317 253 D HA 0.365 5.005 4.640 0.000 0.000 0.234 253 D C -0.055 176.037 176.300 -0.346 0.000 1.112 253 D CA -0.135 53.693 54.000 -0.288 0.000 0.840 253 D CB 1.160 41.842 40.800 -0.197 0.000 1.078 253 D HN 0.255 nan 8.370 nan 0.000 0.486 254 L N 3.144 124.184 121.223 -0.305 0.000 2.808 254 L HA 0.118 4.458 4.340 0.000 0.000 0.246 254 L C 2.111 178.901 176.870 -0.133 0.000 1.153 254 L CA 0.308 54.951 54.840 -0.329 0.000 0.956 254 L CB -0.663 41.147 42.059 -0.414 0.000 1.270 254 L HN 0.554 nan 8.230 nan 0.000 0.528 255 S N -1.291 114.350 115.700 -0.097 0.000 2.419 255 S HA -0.164 4.306 4.470 0.000 0.000 0.233 255 S C 1.977 176.564 174.600 -0.021 0.000 1.016 255 S CA 1.281 59.457 58.200 -0.039 0.000 0.974 255 S CB -0.440 62.737 63.200 -0.038 0.000 0.786 255 S HN 0.496 nan 8.310 nan 0.000 0.492 256 S N 0.172 115.849 115.700 -0.039 0.000 2.562 256 S HA 0.443 4.913 4.470 0.000 0.000 0.221 256 S C 1.629 176.236 174.600 0.012 0.000 0.975 256 S CA 0.680 58.870 58.200 -0.016 0.000 0.918 256 S CB -0.464 62.718 63.200 -0.029 0.000 0.772 256 S HN 1.463 nan 8.310 nan 0.000 0.531 257 G N 0.266 109.085 108.800 0.032 0.000 2.232 257 G HA2 -0.154 3.806 3.960 0.000 0.000 0.226 257 G HA3 -0.154 3.806 3.960 0.000 0.000 0.226 257 G C -0.392 174.614 174.900 0.177 0.000 0.996 257 G CA 0.142 45.306 45.100 0.107 0.000 0.626 257 G HN 0.562 nan 8.290 nan 0.000 0.509 258 D N 0.611 121.053 120.400 0.070 0.000 2.457 258 D HA 0.639 5.279 4.640 0.000 0.000 0.240 258 D C 0.430 176.649 176.300 -0.135 0.000 1.041 258 D CA 0.420 54.466 54.000 0.078 0.000 0.861 258 D CB 1.652 42.478 40.800 0.043 0.000 1.394 258 D HN 0.618 nan 8.370 nan 0.000 0.473 259 A N 2.006 124.696 122.820 -0.217 0.000 2.491 259 A HA 0.170 4.490 4.320 0.000 0.000 0.261 259 A C 0.265 177.530 177.584 -0.532 0.000 1.101 259 A CA 0.313 52.016 52.037 -0.556 0.000 0.772 259 A CB 0.062 18.694 19.000 -0.614 0.000 1.043 259 A HN 0.396 nan 8.150 nan 0.000 0.501 260 K N 3.431 123.482 120.400 -0.582 0.000 2.450 260 K HA 0.490 4.810 4.320 0.000 0.000 0.257 260 K C -1.665 174.636 176.600 -0.498 0.000 0.953 260 K CA -0.439 55.616 56.287 -0.387 0.000 0.844 260 K CB 0.568 32.941 32.500 -0.211 0.000 1.103 260 K HN 0.502 nan 8.250 nan 0.000 0.429 261 F N 4.858 124.742 119.950 -0.110 0.000 2.444 261 F HA 0.211 4.738 4.527 0.000 0.000 0.360 261 F C 0.214 175.980 175.800 -0.057 0.000 1.106 261 F CA -0.592 57.346 58.000 -0.103 0.000 1.170 261 F CB 0.407 39.367 39.000 -0.066 0.000 1.113 261 F HN 0.295 nan 8.300 nan 0.000 0.521 262 L N 5.108 126.375 121.223 0.073 0.000 2.456 262 L HA 0.439 4.779 4.340 0.000 0.000 0.257 262 L C -1.922 174.992 176.870 0.073 0.000 1.162 262 L CA -2.014 52.850 54.840 0.041 0.000 0.808 262 L CB -0.383 41.668 42.059 -0.013 0.000 1.136 262 L HN 0.371 nan 8.230 nan 0.000 0.466 263 P HA 0.183 nan 4.420 nan 0.000 0.267 263 P C -0.912 176.392 177.300 0.006 0.000 1.205 263 P CA -0.249 62.866 63.100 0.025 0.000 0.765 263 P CB 0.493 32.197 31.700 0.006 0.000 0.828 264 A N 3.320 126.134 122.820 -0.010 0.000 2.483 264 A HA 0.344 4.664 4.320 0.000 0.000 0.238 264 A C 0.018 177.554 177.584 -0.081 0.000 1.070 264 A CA 0.132 52.116 52.037 -0.088 0.000 0.770 264 A CB 0.093 18.993 19.000 -0.167 0.000 1.008 264 A HN 0.405 nan 8.150 nan 0.000 0.497 265 V N 1.515 121.372 119.914 -0.094 0.000 2.823 265 V HA 0.422 4.542 4.120 0.000 0.000 0.312 265 V C -0.420 175.629 176.094 -0.077 0.000 1.072 265 V CA -0.603 61.656 62.300 -0.069 0.000 0.937 265 V CB 2.059 33.854 31.823 -0.047 0.000 1.013 265 V HN 0.987 nan 8.190 nan 0.000 0.430 266 E N 1.604 121.765 120.200 -0.064 0.000 2.109 266 E HA 0.633 4.983 4.350 0.000 0.000 0.278 266 E C 0.580 177.149 176.600 -0.053 0.000 0.954 266 E CA 0.165 56.530 56.400 -0.058 0.000 0.779 266 E CB 1.665 31.330 29.700 -0.057 0.000 1.093 266 E HN 0.735 nan 8.360 nan 0.000 0.401 267 A N 5.148 127.946 122.820 -0.038 0.000 1.970 267 A HA 0.116 4.436 4.320 0.000 0.000 0.216 267 A C 0.526 178.075 177.584 -0.057 0.000 1.170 267 A CA 0.604 52.618 52.037 -0.037 0.000 0.645 267 A CB -0.019 18.980 19.000 -0.002 0.000 0.816 267 A HN 0.560 nan 8.150 nan 0.000 0.447 268 L N 0.663 121.858 121.223 -0.048 0.000 2.334 268 L HA 0.350 4.690 4.340 0.000 0.000 0.275 268 L C 0.839 177.652 176.870 -0.094 0.000 1.036 268 L CA -0.726 54.068 54.840 -0.077 0.000 0.807 268 L CB 1.828 43.875 42.059 -0.019 0.000 1.231 268 L HN 0.335 nan 8.230 nan 0.000 0.438 269 T N -2.529 111.940 114.554 -0.141 0.000 2.788 269 T HA 0.115 4.465 4.350 0.000 0.000 0.287 269 T C 0.977 175.621 174.700 -0.092 0.000 1.007 269 T CA -0.702 61.324 62.100 -0.123 0.000 1.005 269 T CB 1.066 69.840 68.868 -0.156 0.000 1.012 269 T HN 0.514 nan 8.240 nan 0.000 0.530 270 E N 0.735 120.891 120.200 -0.073 0.000 2.085 270 E HA -0.120 4.230 4.350 0.000 0.000 0.194 270 E C 2.471 179.044 176.600 -0.045 0.000 0.994 270 E CA 1.610 57.981 56.400 -0.049 0.000 0.801 270 E CB -1.032 28.642 29.700 -0.043 0.000 0.743 270 E HN 0.825 nan 8.360 nan 0.000 0.453 271 A N 1.456 124.236 122.820 -0.067 0.000 1.902 271 A HA -0.210 4.110 4.320 0.000 0.000 0.217 271 A C 2.070 179.621 177.584 -0.055 0.000 1.181 271 A CA 1.586 53.587 52.037 -0.060 0.000 0.623 271 A CB -0.442 18.508 19.000 -0.084 0.000 0.818 271 A HN 0.229 nan 8.150 nan 0.000 0.443 272 E N -0.413 119.701 120.200 -0.142 0.000 2.051 272 E HA -0.172 4.178 4.350 0.000 0.000 0.192 272 E C 2.338 179.013 176.600 0.125 0.000 0.991 272 E CA 1.053 57.340 56.400 -0.188 0.000 0.799 272 E CB -0.204 29.192 29.700 -0.506 0.000 0.748 272 E HN 0.505 nan 8.360 nan 0.000 0.449 273 R N 0.539 121.073 120.500 0.055 0.000 2.096 273 R HA -0.086 4.254 4.340 0.000 0.000 0.235 273 R C 2.386 178.733 176.300 0.079 0.000 1.127 273 R CA 1.100 57.250 56.100 0.083 0.000 0.968 273 R CB -0.363 29.954 30.300 0.029 0.000 0.861 273 R HN 0.114 nan 8.270 nan 0.000 0.440 274 A N 1.450 124.303 122.820 0.054 0.000 1.933 274 A HA -0.145 4.175 4.320 0.000 0.000 0.218 274 A C 1.302 178.929 177.584 0.072 0.000 1.175 274 A CA 1.423 53.487 52.037 0.045 0.000 0.628 274 A CB -0.166 18.848 19.000 0.024 0.000 0.814 274 A HN 0.137 nan 8.150 nan 0.000 0.444 275 D N -0.774 119.706 120.400 0.134 0.000 2.323 275 D HA 0.272 4.912 4.640 0.000 0.000 0.239 275 D C 1.198 177.583 176.300 0.142 0.000 1.129 275 D CA 0.970 55.073 54.000 0.172 0.000 0.865 275 D CB -0.213 40.756 40.800 0.280 0.000 0.913 275 D HN 0.586 nan 8.370 nan 0.000 0.517 276 G N 0.627 109.488 108.800 0.102 0.000 2.147 276 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 276 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 276 G C -0.188 174.687 174.900 -0.041 0.000 1.005 276 G CA -0.389 44.713 45.100 0.004 0.000 0.713 276 G HN 0.191 nan 8.290 nan 0.000 0.515 277 W N 0.110 121.376 121.300 -0.056 0.000 2.272 277 W HA 0.784 5.444 4.660 0.000 0.000 0.318 277 W C 1.011 177.506 176.519 -0.040 0.000 1.255 277 W CA -0.265 57.043 57.345 -0.063 0.000 1.200 277 W CB 0.679 30.083 29.460 -0.093 0.000 1.170 277 W HN 0.207 nan 8.180 nan 0.000 0.549 278 R N 2.991 123.585 120.500 0.157 0.000 2.663 278 R HA 0.320 4.660 4.340 0.000 0.000 0.267 278 R C -2.586 173.785 176.300 0.119 0.000 1.038 278 R CA -1.912 54.252 56.100 0.106 0.000 0.886 278 R CB 2.277 32.594 30.300 0.028 0.000 1.249 278 R HN 0.127 nan 8.270 nan 0.000 0.463 279 P HA 0.238 nan 4.420 nan 0.000 0.272 279 P C -0.667 176.698 177.300 0.108 0.000 1.230 279 P CA -0.164 63.017 63.100 0.134 0.000 0.788 279 P CB 1.074 32.858 31.700 0.141 0.000 0.949 280 G N -1.193 107.679 108.800 0.121 0.000 2.733 280 G HA2 0.594 4.554 3.960 0.000 0.000 0.297 280 G HA3 0.594 4.554 3.960 0.000 0.000 0.297 280 G C -0.716 174.257 174.900 0.122 0.000 1.452 280 G CA 0.010 45.172 45.100 0.104 0.000 0.940 280 G HN 0.819 nan 8.290 nan 0.000 0.547 281 G N 0.092 108.972 108.800 0.133 0.000 2.247 281 G HA2 0.069 4.029 3.960 0.000 0.000 0.229 281 G HA3 0.069 4.029 3.960 0.000 0.000 0.229 281 G C 0.232 175.276 174.900 0.241 0.000 1.345 281 G CA 0.271 45.472 45.100 0.169 0.000 1.100 281 G HN 0.951 nan 8.290 nan 0.000 0.473 282 W N 0.226 121.477 121.300 -0.082 0.000 3.695 282 W HA 0.308 4.968 4.660 0.000 0.000 0.238 282 W C 0.719 176.955 176.519 -0.470 0.000 1.486 282 W CA 0.542 57.710 57.345 -0.294 0.000 2.366 282 W CB 0.239 29.566 29.460 -0.223 0.000 1.392 282 W HN 0.456 nan 8.180 nan 0.000 0.556 283 Q N 2.403 122.142 119.800 -0.102 0.000 2.664 283 Q HA -0.009 4.331 4.340 0.000 0.000 0.223 283 Q C 0.909 176.961 176.000 0.086 0.000 1.298 283 Q CA 0.163 55.947 55.803 -0.032 0.000 0.965 283 Q CB 0.605 29.426 28.738 0.139 0.000 1.510 283 Q HN 0.409 nan 8.270 nan 0.000 0.567 284 Q N -0.099 119.749 119.800 0.079 0.000 2.378 284 Q HA -0.002 4.338 4.340 0.000 0.000 0.205 284 Q C 0.312 176.406 176.000 0.158 0.000 0.954 284 Q CA 0.492 56.373 55.803 0.131 0.000 0.901 284 Q CB 0.371 29.189 28.738 0.133 0.000 0.981 284 Q HN 0.307 nan 8.270 nan 0.000 0.483 285 V N -1.060 118.951 119.914 0.161 0.000 2.735 285 V HA 0.857 4.977 4.120 0.000 0.000 0.310 285 V C -0.609 175.617 176.094 0.220 0.000 1.061 285 V CA -1.151 61.261 62.300 0.187 0.000 0.913 285 V CB 1.644 33.557 31.823 0.150 0.000 1.005 285 V HN 0.055 nan 8.190 nan 0.000 0.428 286 A N 2.748 125.737 122.820 0.281 0.000 2.498 286 A HA 0.899 5.219 4.320 0.000 0.000 0.298 286 A C -1.856 175.997 177.584 0.448 0.000 1.075 286 A CA -0.674 51.538 52.037 0.291 0.000 0.714 286 A CB 1.993 21.093 19.000 0.166 0.000 1.299 286 A HN 1.290 nan 8.150 nan 0.000 0.407 287 Y N 0.672 121.116 120.300 0.240 0.000 2.386 287 Y HA 0.553 5.103 4.550 0.000 0.000 0.334 287 Y C -0.865 175.179 175.900 0.240 0.000 1.002 287 Y CA -0.512 57.744 58.100 0.260 0.000 1.068 287 Y CB 1.555 40.095 38.460 0.134 0.000 1.203 287 Y HN 0.889 nan 8.280 nan 0.000 0.443 288 H N 5.946 124.790 119.070 -0.376 0.000 2.594 288 H HA 0.361 4.917 4.556 0.000 0.000 0.304 288 H C 1.221 176.103 175.328 -0.743 0.000 1.068 288 H CA -0.055 55.786 56.048 -0.344 0.000 1.308 288 H CB 0.922 30.668 29.762 -0.027 0.000 1.409 288 H HN 0.877 nan 8.280 nan 0.000 0.460 289 R N 3.768 123.851 120.500 -0.695 0.000 2.088 289 R HA -0.181 4.159 4.340 0.000 0.000 0.232 289 R C 1.917 178.107 176.300 -0.183 0.000 1.136 289 R CA 1.843 57.718 56.100 -0.375 0.000 0.926 289 R CB -0.481 29.721 30.300 -0.165 0.000 0.837 289 R HN 0.713 nan 8.270 nan 0.000 0.429 290 A N 1.012 123.740 122.820 -0.153 0.000 1.892 290 A HA -0.155 4.165 4.320 0.000 0.000 0.218 290 A C 2.228 179.893 177.584 0.135 0.000 1.188 290 A CA 1.629 53.693 52.037 0.045 0.000 0.631 290 A CB -0.633 18.431 19.000 0.106 0.000 0.822 290 A HN 0.424 nan 8.150 nan 0.000 0.447 291 L N -1.355 120.065 121.223 0.328 0.000 2.492 291 L HA -0.005 4.335 4.340 0.000 0.000 0.223 291 L C 0.662 177.555 176.870 0.039 0.000 1.132 291 L CA 0.645 55.557 54.840 0.120 0.000 0.850 291 L CB -0.481 41.572 42.059 -0.009 0.000 0.966 291 L HN 0.514 nan 8.230 nan 0.000 0.454 292 D N 1.268 121.659 120.400 -0.016 0.000 2.697 292 D HA -0.211 4.429 4.640 0.000 0.000 0.238 292 D C 0.105 176.423 176.300 0.029 0.000 1.152 292 D CA 0.648 54.647 54.000 -0.002 0.000 0.666 292 D CB -0.262 40.597 40.800 0.098 0.000 1.037 292 D HN 0.295 nan 8.370 nan 0.000 0.423 293 R N 0.213 120.668 120.500 -0.076 0.000 2.740 293 R HA 0.735 5.075 4.340 0.000 0.000 0.282 293 R C -0.063 176.236 176.300 -0.002 0.000 0.969 293 R CA -1.019 55.032 56.100 -0.083 0.000 0.918 293 R CB 1.503 31.669 30.300 -0.224 0.000 1.175 293 R HN 0.145 nan 8.270 nan 0.000 0.464 294 I N 2.399 122.921 120.570 -0.080 0.000 2.441 294 I HA 0.345 4.515 4.170 0.000 0.000 0.295 294 I C -1.053 174.947 176.117 -0.196 0.000 0.994 294 I CA -0.832 60.512 61.300 0.073 0.000 1.144 294 I CB 1.221 39.286 38.000 0.109 0.000 1.314 294 I HN 0.421 nan 8.210 nan 0.000 0.445 295 Y N 6.121 126.493 120.300 0.119 0.000 2.350 295 Y HA 0.619 5.169 4.550 0.000 0.000 0.338 295 Y C -0.628 175.334 175.900 0.103 0.000 0.961 295 Y CA -0.892 57.264 58.100 0.093 0.000 1.100 295 Y CB 1.714 40.241 38.460 0.111 0.000 1.179 295 Y HN 0.321 nan 8.280 nan 0.000 0.454 296 L N 3.988 125.331 121.223 0.199 0.000 2.409 296 L HA 0.543 4.883 4.340 0.000 0.000 0.272 296 L C -1.284 175.694 176.870 0.180 0.000 0.980 296 L CA -0.610 54.333 54.840 0.172 0.000 0.826 296 L CB 1.561 43.693 42.059 0.121 0.000 1.268 296 L HN 0.655 nan 8.230 nan 0.000 0.407 297 L N 5.933 127.268 121.223 0.186 0.000 2.418 297 L HA 0.489 4.829 4.340 0.000 0.000 0.274 297 L C -0.347 176.647 176.870 0.207 0.000 1.135 297 L CA -0.182 54.775 54.840 0.195 0.000 0.870 297 L CB 0.759 42.921 42.059 0.172 0.000 1.154 297 L HN 0.610 nan 8.230 nan 0.000 0.462 298 V N 0.410 120.487 119.914 0.272 0.000 3.181 298 V HA 0.797 4.917 4.120 0.000 0.000 0.308 298 V C -1.082 175.246 176.094 0.391 0.000 1.214 298 V CA -0.722 61.762 62.300 0.308 0.000 1.053 298 V CB 2.470 34.494 31.823 0.335 0.000 1.069 298 V HN 0.700 nan 8.190 nan 0.000 0.441 299 D N -0.552 119.980 120.400 0.219 0.000 2.808 299 D HA 0.220 4.860 4.640 0.000 0.000 0.294 299 D C -1.499 174.431 176.300 -0.616 0.000 1.278 299 D CA -0.476 53.411 54.000 -0.188 0.000 0.756 299 D CB 2.071 42.895 40.800 0.039 0.000 1.271 299 D HN 0.805 nan 8.370 nan 0.000 0.425 300 Q N 1.064 120.248 119.800 -1.025 0.000 2.295 300 Q HA 0.478 4.818 4.340 0.000 0.000 0.259 300 Q C -0.008 175.773 176.000 -0.365 0.000 0.976 300 Q CA -0.016 55.281 55.803 -0.842 0.000 0.923 300 Q CB 1.412 29.608 28.738 -0.904 0.000 1.185 300 Q HN 0.330 nan 8.270 nan 0.000 0.410 301 R N 0.581 120.941 120.500 -0.233 0.000 2.716 301 R HA 0.343 4.683 4.340 0.000 0.000 0.271 301 R C -1.601 174.650 176.300 -0.082 0.000 1.028 301 R CA -0.945 55.082 56.100 -0.122 0.000 0.883 301 R CB 0.859 31.111 30.300 -0.080 0.000 1.250 301 R HN 0.527 nan 8.270 nan 0.000 0.465 302 D N 0.010 120.383 120.400 -0.045 0.000 2.357 302 D HA -0.033 4.607 4.640 0.000 0.000 0.242 302 D C 1.009 177.271 176.300 -0.063 0.000 1.153 302 D CA -0.059 53.925 54.000 -0.027 0.000 0.918 302 D CB 1.215 42.032 40.800 0.029 0.000 1.181 302 D HN 0.622 nan 8.370 nan 0.000 0.435 303 E N 0.892 121.004 120.200 -0.147 0.000 2.265 303 E HA -0.167 4.183 4.350 0.000 0.000 0.196 303 E C 0.465 176.775 176.600 -0.484 0.000 0.996 303 E CA 0.798 56.977 56.400 -0.367 0.000 0.832 303 E CB -0.221 29.147 29.700 -0.552 0.000 0.756 303 E HN 0.615 nan 8.360 nan 0.000 0.491 304 W N 0.775 122.139 121.300 0.106 0.000 2.937 304 W HA 0.336 4.996 4.660 0.000 0.000 0.435 304 W C 0.595 177.171 176.519 0.095 0.000 0.912 304 W CA -0.909 56.537 57.345 0.169 0.000 2.209 304 W CB 0.788 30.320 29.460 0.120 0.000 1.144 304 W HN -0.166 nan 8.180 nan 0.000 0.762 305 R N 0.776 121.377 120.500 0.169 0.000 2.700 305 R HA 0.053 4.394 4.340 0.000 0.000 0.399 305 R C 1.429 177.713 176.300 -0.026 0.000 1.115 305 R CA -0.046 56.076 56.100 0.036 0.000 1.058 305 R CB -0.461 29.857 30.300 0.029 0.000 1.389 305 R HN 0.487 nan 8.270 nan 0.000 0.582 306 H N -0.429 118.590 119.070 -0.085 0.000 2.560 306 H HA 0.032 4.588 4.556 0.000 0.000 0.283 306 H C 0.393 175.705 175.328 -0.028 0.000 1.028 306 H CA 0.612 56.566 56.048 -0.157 0.000 1.221 306 H CB 0.262 29.727 29.762 -0.496 0.000 1.363 306 H HN 0.057 nan 8.280 nan 0.000 0.594 307 K N 1.351 121.639 120.400 -0.186 0.000 2.358 307 K HA 0.079 4.399 4.320 0.000 0.000 0.200 307 K C 0.507 177.138 176.600 0.052 0.000 1.030 307 K CA 0.311 56.601 56.287 0.005 0.000 1.097 307 K CB 0.887 33.399 32.500 0.019 0.000 0.862 307 K HN 0.337 nan 8.250 nan 0.000 0.534 308 T N -0.836 113.728 114.554 0.017 0.000 2.828 308 T HA 0.473 4.823 4.350 0.000 0.000 0.290 308 T C 0.571 175.306 174.700 0.058 0.000 1.019 308 T CA -0.914 61.205 62.100 0.032 0.000 1.031 308 T CB 1.445 70.321 68.868 0.014 0.000 1.001 308 T HN 0.095 nan 8.240 nan 0.000 0.531 309 A N 1.637 124.492 122.820 0.057 0.000 2.406 309 A HA 0.562 4.882 4.320 0.000 0.000 0.243 309 A C 0.525 178.153 177.584 0.073 0.000 1.082 309 A CA -0.597 51.483 52.037 0.072 0.000 0.786 309 A CB -0.143 18.895 19.000 0.064 0.000 1.029 309 A HN 0.872 nan 8.150 nan 0.000 0.495 310 S N -0.770 114.987 115.700 0.095 0.000 2.638 310 S HA 0.568 5.038 4.470 0.000 0.000 0.302 310 S C 0.468 175.126 174.600 0.098 0.000 1.096 310 S CA -0.727 57.548 58.200 0.125 0.000 0.953 310 S CB 1.790 65.096 63.200 0.177 0.000 1.107 310 S HN 0.634 nan 8.310 nan 0.000 0.503 311 R N -0.307 120.262 120.500 0.115 0.000 2.437 311 R HA 0.343 4.683 4.340 0.000 0.000 0.257 311 R C -1.053 174.992 176.300 -0.424 0.000 0.927 311 R CA 0.282 56.270 56.100 -0.188 0.000 1.078 311 R CB 0.302 30.381 30.300 -0.367 0.000 1.161 311 R HN 0.416 nan 8.270 nan 0.000 0.529 312 F N -0.871 119.169 119.950 0.149 0.000 2.603 312 F HA 0.516 5.043 4.527 0.000 0.000 0.317 312 F C -0.307 175.591 175.800 0.164 0.000 1.066 312 F CA -1.376 56.737 58.000 0.188 0.000 0.941 312 F CB 1.679 40.862 39.000 0.307 0.000 1.291 312 F HN -0.451 nan 8.300 nan 0.000 0.472 313 V N 2.457 122.573 119.914 0.336 0.000 2.525 313 V HA 0.588 4.708 4.120 0.000 0.000 0.299 313 V C -0.886 175.255 176.094 0.078 0.000 1.034 313 V CA -0.930 61.507 62.300 0.229 0.000 0.863 313 V CB 1.942 33.925 31.823 0.267 0.000 0.999 313 V HN 0.668 nan 8.190 nan 0.000 0.423 314 V N 3.496 123.423 119.914 0.022 0.000 2.532 314 V HA 0.852 4.973 4.120 0.000 0.000 0.295 314 V C -0.390 175.601 176.094 -0.172 0.000 1.041 314 V CA -0.644 61.578 62.300 -0.131 0.000 0.926 314 V CB 1.658 33.411 31.823 -0.115 0.000 0.992 314 V HN 0.497 nan 8.190 nan 0.000 0.457 315 V N 5.878 125.605 119.914 -0.312 0.000 2.495 315 V HA 0.690 4.810 4.120 0.000 0.000 0.298 315 V C -0.105 175.805 176.094 -0.307 0.000 1.031 315 V CA -0.434 61.630 62.300 -0.393 0.000 0.871 315 V CB 1.137 32.678 31.823 -0.469 0.000 0.988 315 V HN 1.053 nan 8.190 nan 0.000 0.432 316 L N 0.333 121.387 121.223 -0.281 0.000 2.376 316 L HA 0.786 5.126 4.340 0.000 0.000 0.258 316 L C -0.604 176.177 176.870 -0.149 0.000 1.013 316 L CA -0.746 53.986 54.840 -0.180 0.000 0.822 316 L CB 2.182 44.167 42.059 -0.122 0.000 1.388 316 L HN 0.476 nan 8.230 nan 0.000 0.413 317 D N 1.049 121.391 120.400 -0.097 0.000 2.343 317 D HA 0.285 4.925 4.640 0.000 0.000 0.255 317 D C 0.849 177.140 176.300 -0.016 0.000 1.187 317 D CA 0.414 54.382 54.000 -0.054 0.000 0.875 317 D CB 2.245 43.018 40.800 -0.045 0.000 1.136 317 D HN 0.786 nan 8.370 nan 0.000 0.469 318 A N 5.308 128.151 122.820 0.038 0.000 1.969 318 A HA -0.155 4.165 4.320 0.000 0.000 0.218 318 A C 2.034 179.639 177.584 0.036 0.000 1.169 318 A CA 1.021 53.101 52.037 0.072 0.000 0.635 318 A CB -0.169 18.956 19.000 0.208 0.000 0.810 318 A HN 0.639 nan 8.150 nan 0.000 0.445 319 K N -0.481 119.938 120.400 0.030 0.000 2.044 319 K HA -0.110 4.210 4.320 0.000 0.000 0.204 319 K C 2.100 178.698 176.600 -0.003 0.000 1.049 319 K CA 1.898 58.193 56.287 0.014 0.000 0.945 319 K CB -0.215 32.294 32.500 0.016 0.000 0.724 319 K HN 0.595 nan 8.250 nan 0.000 0.440 320 T N -3.812 110.736 114.554 -0.010 0.000 3.037 320 T HA 0.172 4.522 4.350 0.000 0.000 0.252 320 T C 1.321 176.004 174.700 -0.029 0.000 1.073 320 T CA 0.880 62.968 62.100 -0.020 0.000 1.091 320 T CB 0.386 69.240 68.868 -0.023 0.000 0.935 320 T HN 0.393 nan 8.240 nan 0.000 0.488 321 G N 1.529 110.310 108.800 -0.032 0.000 2.179 321 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 321 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 321 G C -0.149 174.716 174.900 -0.057 0.000 0.977 321 G CA 0.277 45.352 45.100 -0.043 0.000 0.641 321 G HN 0.950 nan 8.290 nan 0.000 0.533 322 E N 0.401 120.567 120.200 -0.057 0.000 2.376 322 E HA 0.406 4.756 4.350 0.000 0.000 0.266 322 E C 0.720 177.266 176.600 -0.090 0.000 1.009 322 E CA -0.723 55.636 56.400 -0.068 0.000 0.902 322 E CB 0.364 30.029 29.700 -0.058 0.000 0.972 322 E HN 0.288 nan 8.360 nan 0.000 0.439 323 R N 4.099 124.538 120.500 -0.102 0.000 2.401 323 R HA 0.079 4.419 4.340 0.000 0.000 0.299 323 R C 0.176 176.397 176.300 -0.132 0.000 1.064 323 R CA 0.459 56.480 56.100 -0.131 0.000 1.000 323 R CB 0.277 30.494 30.300 -0.137 0.000 0.973 323 R HN 0.737 nan 8.270 nan 0.000 0.438 324 L N 2.402 123.527 121.223 -0.164 0.000 2.537 324 L HA 0.496 4.836 4.340 0.000 0.000 0.224 324 L C 0.352 177.113 176.870 -0.182 0.000 1.065 324 L CA 0.349 55.099 54.840 -0.151 0.000 0.860 324 L CB 0.275 42.243 42.059 -0.153 0.000 1.086 324 L HN 0.766 nan 8.230 nan 0.000 0.482 325 A N 0.152 122.804 122.820 -0.279 0.000 2.544 325 A HA 0.588 4.908 4.320 0.000 0.000 0.291 325 A C -1.559 175.718 177.584 -0.512 0.000 1.055 325 A CA -0.554 51.242 52.037 -0.402 0.000 0.651 325 A CB 1.481 20.131 19.000 -0.583 0.000 1.296 325 A HN -0.059 nan 8.150 nan 0.000 0.431 326 K N 0.917 121.010 120.400 -0.512 0.000 2.652 326 K HA 0.617 4.937 4.320 0.000 0.000 0.249 326 K C -2.057 174.460 176.600 -0.139 0.000 0.986 326 K CA -0.359 55.733 56.287 -0.325 0.000 0.867 326 K CB 0.731 33.123 32.500 -0.180 0.000 1.201 326 K HN 0.455 nan 8.250 nan 0.000 0.450 327 F N 2.113 122.137 119.950 0.123 0.000 2.443 327 F HA 0.346 4.873 4.527 0.000 0.000 0.335 327 F C 0.331 176.209 175.800 0.130 0.000 1.104 327 F CA -0.930 57.136 58.000 0.109 0.000 1.013 327 F CB 1.590 40.626 39.000 0.059 0.000 1.136 327 F HN 0.371 nan 8.300 nan 0.000 0.470 328 E N 3.933 124.291 120.200 0.262 0.000 2.044 328 E HA 0.147 4.497 4.350 0.000 0.000 0.282 328 E C 0.579 177.114 176.600 -0.109 0.000 1.031 328 E CA -0.293 56.065 56.400 -0.069 0.000 0.824 328 E CB 0.853 30.537 29.700 -0.026 0.000 1.076 328 E HN 0.506 nan 8.360 nan 0.000 0.395 329 M N 1.052 120.534 119.600 -0.196 0.000 2.296 329 M HA -0.023 4.457 4.480 0.000 0.000 0.265 329 M C 1.601 177.804 176.300 -0.162 0.000 1.064 329 M CA 1.190 56.413 55.300 -0.128 0.000 1.109 329 M CB -1.001 31.512 32.600 -0.145 0.000 1.396 329 M HN 0.876 nan 8.290 nan 0.000 0.430 330 G N 0.134 108.738 108.800 -0.326 0.000 2.179 330 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 330 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 330 G C 0.019 174.429 174.900 -0.816 0.000 0.977 330 G CA 0.761 45.563 45.100 -0.496 0.000 0.641 330 G HN 0.570 nan 8.290 nan 0.000 0.533 331 H N -1.155 117.748 119.070 -0.277 0.000 2.990 331 H HA 0.537 5.093 4.556 0.000 0.000 0.343 331 H C -0.951 174.283 175.328 -0.157 0.000 1.270 331 H CA -1.003 54.881 56.048 -0.273 0.000 1.118 331 H CB 0.862 30.279 29.762 -0.574 0.000 1.861 331 H HN 0.024 nan 8.280 nan 0.000 0.544 332 E N 2.005 122.249 120.200 0.074 0.000 2.003 332 E HA 0.121 4.471 4.350 0.000 0.000 0.279 332 E C -0.278 176.378 176.600 0.092 0.000 1.132 332 E CA -0.055 56.380 56.400 0.060 0.000 0.888 332 E CB 0.303 30.041 29.700 0.063 0.000 1.056 332 E HN 0.256 nan 8.360 nan 0.000 0.399 333 I N 2.631 123.251 120.570 0.083 0.000 2.359 333 I HA 0.145 4.315 4.170 0.000 0.000 0.294 333 I C 1.114 177.299 176.117 0.113 0.000 0.987 333 I CA -0.292 61.075 61.300 0.113 0.000 1.225 333 I CB 1.262 39.324 38.000 0.104 0.000 1.366 333 I HN 0.338 nan 8.210 nan 0.000 0.466 334 D N 2.807 123.278 120.400 0.118 0.000 2.431 334 D HA 0.089 4.729 4.640 0.000 0.000 0.227 334 D C 0.077 176.475 176.300 0.163 0.000 1.030 334 D CA 0.713 54.790 54.000 0.127 0.000 0.897 334 D CB 1.083 41.935 40.800 0.086 0.000 1.058 334 D HN 0.402 nan 8.370 nan 0.000 0.500 335 S N 0.072 115.865 115.700 0.155 0.000 2.546 335 S HA 0.612 5.082 4.470 0.000 0.000 0.274 335 S C -0.372 174.327 174.600 0.164 0.000 1.121 335 S CA -0.782 57.520 58.200 0.170 0.000 0.887 335 S CB 2.515 65.831 63.200 0.194 0.000 1.094 335 S HN 0.176 nan 8.310 nan 0.000 0.474 336 I N -0.077 120.593 120.570 0.168 0.000 3.074 336 I HA 0.834 5.005 4.170 0.000 0.000 0.310 336 I C -0.911 175.313 176.117 0.178 0.000 1.153 336 I CA -0.682 60.718 61.300 0.168 0.000 0.993 336 I CB 2.395 40.483 38.000 0.147 0.000 1.237 336 I HN 0.558 nan 8.210 nan 0.000 0.443 337 N N 0.730 119.537 118.700 0.179 0.000 3.355 337 N HA 0.659 5.399 4.740 0.000 0.000 0.238 337 N C -1.837 173.750 175.510 0.129 0.000 1.466 337 N CA -0.155 53.005 53.050 0.182 0.000 0.882 337 N CB 2.403 41.035 38.487 0.242 0.000 1.406 337 N HN 0.872 nan 8.380 nan 0.000 0.500 338 V N -1.414 118.551 119.914 0.086 0.000 3.114 338 V HA 0.825 4.945 4.120 0.000 0.000 0.308 338 V C 0.104 176.257 176.094 0.099 0.000 1.168 338 V CA -0.740 61.522 62.300 -0.064 0.000 1.015 338 V CB 1.151 32.810 31.823 -0.275 0.000 1.050 338 V HN 0.791 nan 8.190 nan 0.000 0.433 339 S N 1.496 117.214 115.700 0.030 0.000 2.601 339 S HA 0.376 4.846 4.470 0.000 0.000 0.271 339 S C 0.278 174.948 174.600 0.117 0.000 1.305 339 S CA -0.532 57.751 58.200 0.138 0.000 1.022 339 S CB 1.278 64.538 63.200 0.099 0.000 0.940 339 S HN 0.809 nan 8.310 nan 0.000 0.525 340 Q N 1.006 120.838 119.800 0.053 0.000 2.280 340 Q HA 0.123 4.463 4.340 0.000 0.000 0.201 340 Q C -0.128 175.868 176.000 -0.006 0.000 0.890 340 Q CA 0.035 55.774 55.803 -0.107 0.000 0.947 340 Q CB -0.329 28.325 28.738 -0.141 0.000 1.081 340 Q HN 0.873 nan 8.270 nan 0.000 0.502 341 D N -0.411 120.060 120.400 0.118 0.000 2.414 341 D HA 0.011 4.651 4.640 0.000 0.000 0.251 341 D C 0.948 177.358 176.300 0.183 0.000 1.252 341 D CA -0.422 53.644 54.000 0.111 0.000 0.999 341 D CB 0.992 41.836 40.800 0.072 0.000 1.093 341 D HN -0.158 nan 8.370 nan 0.000 0.515 342 E N -0.151 120.114 120.200 0.109 0.000 2.055 342 E HA -0.219 4.131 4.350 0.000 0.000 0.209 342 E C 0.268 176.885 176.600 0.028 0.000 1.036 342 E CA 1.421 57.870 56.400 0.082 0.000 0.849 342 E CB -0.023 29.704 29.700 0.044 0.000 0.767 342 E HN 0.387 nan 8.360 nan 0.000 0.461 343 K N 1.555 121.961 120.400 0.010 0.000 2.385 343 K HA 0.216 4.536 4.320 0.000 0.000 0.229 343 K C -2.447 174.131 176.600 -0.037 0.000 1.089 343 K CA -1.531 54.738 56.287 -0.029 0.000 1.060 343 K CB 1.271 33.759 32.500 -0.020 0.000 1.698 343 K HN 0.122 nan 8.250 nan 0.000 0.469 344 P HA -0.085 nan 4.420 nan 0.000 0.266 344 P C -0.551 176.668 177.300 -0.134 0.000 1.193 344 P CA -0.307 62.758 63.100 -0.059 0.000 0.770 344 P CB 0.728 32.379 31.700 -0.081 0.000 0.836 345 L N 2.690 123.781 121.223 -0.220 0.000 2.325 345 L HA 0.360 4.700 4.340 0.000 0.000 0.279 345 L C 0.308 176.867 176.870 -0.518 0.000 1.054 345 L CA -0.484 54.137 54.840 -0.366 0.000 0.804 345 L CB 0.771 42.530 42.059 -0.499 0.000 1.200 345 L HN 0.342 nan 8.230 nan 0.000 0.436 346 L N 4.185 125.181 121.223 -0.378 0.000 2.262 346 L HA 0.388 4.728 4.340 0.000 0.000 0.288 346 L C -1.210 175.525 176.870 -0.225 0.000 1.035 346 L CA -0.628 54.035 54.840 -0.296 0.000 0.820 346 L CB 0.543 42.529 42.059 -0.122 0.000 1.204 346 L HN 0.466 nan 8.230 nan 0.000 0.424 347 Y N 3.544 123.860 120.300 0.026 0.000 2.336 347 Y HA 0.461 5.011 4.550 0.000 0.000 0.335 347 Y C 0.562 176.510 175.900 0.081 0.000 1.046 347 Y CA -0.662 57.481 58.100 0.071 0.000 1.198 347 Y CB 1.464 39.955 38.460 0.052 0.000 1.182 347 Y HN 0.585 nan 8.280 nan 0.000 0.502 348 A N 4.901 127.901 122.820 0.299 0.000 2.363 348 A HA 0.582 4.903 4.320 0.000 0.000 0.296 348 A C -1.573 176.179 177.584 0.281 0.000 1.237 348 A CA -0.625 51.554 52.037 0.237 0.000 0.773 348 A CB 0.331 19.427 19.000 0.160 0.000 1.153 348 A HN 0.673 nan 8.150 nan 0.000 0.473 349 L N 2.770 124.109 121.223 0.193 0.000 2.282 349 L HA 0.675 5.015 4.340 0.000 0.000 0.288 349 L C 0.278 177.225 176.870 0.129 0.000 1.033 349 L CA 0.192 55.105 54.840 0.122 0.000 0.807 349 L CB 1.761 43.860 42.059 0.066 0.000 1.209 349 L HN 0.505 nan 8.230 nan 0.000 0.423 350 S N 2.498 118.268 115.700 0.117 0.000 2.438 350 S HA 0.317 4.787 4.470 0.000 0.000 0.316 350 S C 0.942 175.557 174.600 0.025 0.000 1.084 350 S CA -0.316 57.954 58.200 0.116 0.000 1.107 350 S CB 0.905 64.238 63.200 0.222 0.000 0.981 350 S HN 0.848 nan 8.310 nan 0.000 0.466 351 T N 4.461 119.021 114.554 0.009 0.000 2.821 351 T HA -0.000 4.350 4.350 0.000 0.000 0.267 351 T C 1.975 176.677 174.700 0.003 0.000 1.046 351 T CA 1.479 63.558 62.100 -0.036 0.000 1.139 351 T CB -0.568 68.257 68.868 -0.071 0.000 0.871 351 T HN 0.764 nan 8.240 nan 0.000 0.454 352 G N 1.372 110.192 108.800 0.034 0.000 2.403 352 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 352 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 352 G C 1.144 176.066 174.900 0.036 0.000 1.154 352 G CA 0.573 45.701 45.100 0.046 0.000 0.784 352 G HN 0.400 nan 8.290 nan 0.000 0.538 353 D N 0.451 120.873 120.400 0.036 0.000 2.350 353 D HA 0.076 4.716 4.640 0.000 0.000 0.213 353 D C 0.573 176.837 176.300 -0.060 0.000 1.031 353 D CA 0.125 54.134 54.000 0.015 0.000 0.861 353 D CB 0.150 40.995 40.800 0.074 0.000 0.926 353 D HN 0.202 nan 8.370 nan 0.000 0.520 354 K N 0.121 120.476 120.400 -0.075 0.000 3.156 354 K HA -0.140 4.180 4.320 0.000 0.000 0.266 354 K C -0.646 175.812 176.600 -0.236 0.000 0.966 354 K CA 0.622 56.819 56.287 -0.150 0.000 0.719 354 K CB -1.974 30.439 32.500 -0.146 0.000 1.333 354 K HN 0.041 nan 8.250 nan 0.000 0.468 355 T N 0.293 114.696 114.554 -0.251 0.000 2.916 355 T HA 0.515 4.865 4.350 0.000 0.000 0.298 355 T C -1.213 173.188 174.700 -0.498 0.000 1.031 355 T CA -0.878 60.957 62.100 -0.441 0.000 0.993 355 T CB 1.639 70.142 68.868 -0.607 0.000 1.045 355 T HN 0.195 nan 8.240 nan 0.000 0.454 356 L N 3.865 124.797 121.223 -0.485 0.000 2.265 356 L HA 0.561 4.901 4.340 0.000 0.000 0.289 356 L C -1.556 175.090 176.870 -0.373 0.000 1.033 356 L CA -0.434 54.227 54.840 -0.298 0.000 0.814 356 L CB 0.006 41.954 42.059 -0.184 0.000 1.203 356 L HN 0.599 nan 8.230 nan 0.000 0.423 357 Y N 5.649 125.978 120.300 0.049 0.000 2.326 357 Y HA 0.501 5.051 4.550 0.000 0.000 0.337 357 Y C 0.098 176.131 175.900 0.221 0.000 1.023 357 Y CA -0.447 57.705 58.100 0.087 0.000 1.143 357 Y CB 1.021 39.589 38.460 0.179 0.000 1.183 357 Y HN 0.418 nan 8.280 nan 0.000 0.485 358 I N 4.701 125.398 120.570 0.212 0.000 2.321 358 I HA 0.278 4.448 4.170 0.000 0.000 0.291 358 I C -0.084 176.049 176.117 0.027 0.000 0.998 358 I CA -0.356 61.052 61.300 0.181 0.000 1.227 358 I CB 0.535 38.612 38.000 0.128 0.000 1.368 358 I HN 0.628 nan 8.210 nan 0.000 0.466 359 H N 3.168 122.207 119.070 -0.053 0.000 2.710 359 H HA 0.261 4.817 4.556 0.000 0.000 0.361 359 H C -1.122 174.107 175.328 -0.165 0.000 1.175 359 H CA -0.862 55.124 56.048 -0.103 0.000 1.206 359 H CB 2.498 32.191 29.762 -0.116 0.000 1.750 359 H HN 0.492 nan 8.280 nan 0.000 0.553 360 D N 0.167 120.535 120.400 -0.055 0.000 2.295 360 D HA 0.212 4.852 4.640 0.000 0.000 0.248 360 D C 0.771 176.998 176.300 -0.122 0.000 1.154 360 D CA -0.267 53.673 54.000 -0.099 0.000 0.857 360 D CB 1.246 41.984 40.800 -0.102 0.000 1.117 360 D HN 0.584 nan 8.370 nan 0.000 0.468 361 A N 3.724 126.499 122.820 -0.076 0.000 2.019 361 A HA -0.142 4.178 4.320 0.000 0.000 0.219 361 A C 1.891 179.572 177.584 0.162 0.000 1.164 361 A CA 1.364 53.423 52.037 0.036 0.000 0.644 361 A CB -0.454 18.543 19.000 -0.005 0.000 0.805 361 A HN 0.665 nan 8.150 nan 0.000 0.449 362 E N 0.327 120.563 120.200 0.060 0.000 2.051 362 E HA -0.096 4.254 4.350 0.000 0.000 0.189 362 E C 2.230 178.912 176.600 0.138 0.000 0.979 362 E CA 1.698 58.168 56.400 0.116 0.000 0.803 362 E CB -0.163 29.561 29.700 0.040 0.000 0.761 362 E HN 0.626 nan 8.360 nan 0.000 0.451 363 S N -1.888 113.776 115.700 -0.060 0.000 2.470 363 S HA 0.249 4.719 4.470 0.000 0.000 0.222 363 S C 1.785 176.023 174.600 -0.603 0.000 1.024 363 S CA 0.617 58.739 58.200 -0.129 0.000 0.931 363 S CB 0.397 63.539 63.200 -0.096 0.000 0.791 363 S HN 0.495 nan 8.310 nan 0.000 0.513 364 G N 1.283 109.488 108.800 -0.993 0.000 2.199 364 G HA2 -0.313 3.647 3.960 0.000 0.000 0.254 364 G HA3 -0.313 3.647 3.960 0.000 0.000 0.254 364 G C -0.116 174.540 174.900 -0.406 0.000 0.982 364 G CA 0.325 44.538 45.100 -1.477 0.000 0.632 364 G HN 0.774 nan 8.290 nan 0.000 0.529 365 E N 1.110 121.154 120.200 -0.261 0.000 2.414 365 E HA 0.262 4.613 4.350 0.000 0.000 0.263 365 E C 0.300 176.801 176.600 -0.166 0.000 1.000 365 E CA -0.175 56.146 56.400 -0.131 0.000 0.914 365 E CB 0.256 29.887 29.700 -0.115 0.000 0.948 365 E HN 0.446 nan 8.360 nan 0.000 0.444 366 E N 3.805 123.834 120.200 -0.285 0.000 2.290 366 E HA -0.001 4.349 4.350 0.000 0.000 0.277 366 E C 0.184 176.615 176.600 -0.281 0.000 1.035 366 E CA -0.429 55.600 56.400 -0.618 0.000 0.873 366 E CB 0.665 30.059 29.700 -0.511 0.000 1.029 366 E HN 0.482 nan 8.360 nan 0.000 0.419 367 L N 4.784 125.865 121.223 -0.236 0.000 2.286 367 L HA 0.195 4.535 4.340 0.000 0.000 0.203 367 L C 0.814 177.635 176.870 -0.081 0.000 1.068 367 L CA 1.048 55.816 54.840 -0.120 0.000 0.811 367 L CB -0.336 41.670 42.059 -0.089 0.000 0.989 367 L HN 0.613 nan 8.230 nan 0.000 0.467 368 R N -1.843 118.612 120.500 -0.074 0.000 2.741 368 R HA 0.646 4.986 4.340 0.000 0.000 0.274 368 R C -1.223 175.054 176.300 -0.039 0.000 1.029 368 R CA -0.410 55.663 56.100 -0.044 0.000 0.880 368 R CB 1.359 31.636 30.300 -0.038 0.000 1.264 368 R HN -0.071 nan 8.270 nan 0.000 0.465 369 S N -0.337 115.318 115.700 -0.075 0.000 2.607 369 S HA 0.730 5.200 4.470 0.000 0.000 0.273 369 S C -1.145 173.334 174.600 -0.201 0.000 1.148 369 S CA -0.756 57.336 58.200 -0.181 0.000 0.833 369 S CB 2.231 65.264 63.200 -0.278 0.000 1.130 369 S HN 0.433 nan 8.310 nan 0.000 0.470 370 V N 3.047 122.791 119.914 -0.284 0.000 2.524 370 V HA 0.502 4.622 4.120 0.000 0.000 0.297 370 V C -0.634 175.261 176.094 -0.331 0.000 1.035 370 V CA -0.742 61.407 62.300 -0.253 0.000 0.867 370 V CB 1.115 32.807 31.823 -0.218 0.000 1.004 370 V HN 1.062 nan 8.190 nan 0.000 0.426 371 N N 2.747 121.277 118.700 -0.283 0.000 2.643 371 N HA 0.371 5.111 4.740 0.000 0.000 0.305 371 N C 0.046 175.378 175.510 -0.296 0.000 1.283 371 N CA -0.851 52.026 53.050 -0.288 0.000 0.946 371 N CB 0.143 38.502 38.487 -0.212 0.000 1.149 371 N HN 0.567 nan 8.380 nan 0.000 0.600 372 Q N -1.890 117.757 119.800 -0.256 0.000 2.457 372 Q HA -0.141 4.199 4.340 0.000 0.000 0.283 372 Q C -0.959 174.789 176.000 -0.419 0.000 1.234 372 Q CA 0.176 55.829 55.803 -0.249 0.000 0.877 372 Q CB -1.554 27.084 28.738 -0.167 0.000 1.250 372 Q HN 0.349 nan 8.270 nan 0.000 0.481 373 L N 0.759 121.645 121.223 -0.561 0.000 2.466 373 L HA 0.381 4.721 4.340 0.000 0.000 0.248 373 L C 1.355 177.891 176.870 -0.557 0.000 1.240 373 L CA 1.842 56.063 54.840 -1.032 0.000 1.180 373 L CB -0.214 41.329 42.059 -0.860 0.000 1.413 373 L HN 0.494 nan 8.230 nan 0.000 0.406 374 G N 0.595 109.243 108.800 -0.253 0.000 2.593 374 G HA2 -0.292 3.668 3.960 0.000 0.000 0.237 374 G HA3 -0.292 3.668 3.960 0.000 0.000 0.237 374 G C 0.803 175.494 174.900 -0.347 0.000 1.312 374 G CA 0.077 45.099 45.100 -0.131 0.000 0.896 374 G HN 0.471 nan 8.290 nan 0.000 0.574 375 H N 0.504 119.592 119.070 0.031 0.000 2.557 375 H HA 0.335 4.891 4.556 0.000 0.000 0.281 375 H C 1.796 177.103 175.328 -0.035 0.000 0.990 375 H CA 1.287 57.354 56.048 0.031 0.000 1.278 375 H CB 0.908 30.719 29.762 0.082 0.000 1.451 375 H HN 1.193 nan 8.280 nan 0.000 0.516 376 G N 2.763 111.492 108.800 -0.118 0.000 4.379 376 G HA2 0.152 4.112 3.960 0.000 0.000 0.243 376 G HA3 0.152 4.112 3.960 0.000 0.000 0.243 376 G C -2.995 171.738 174.900 -0.277 0.000 1.009 376 G CA -0.809 44.073 45.100 -0.364 0.000 0.646 376 G HN -0.083 nan 8.290 nan 0.000 0.475 377 P HA 0.053 nan 4.420 nan 0.000 0.264 377 P C -0.163 177.056 177.300 -0.135 0.000 1.193 377 P CA 0.564 63.597 63.100 -0.112 0.000 0.763 377 P CB 1.857 33.488 31.700 -0.115 0.000 0.810 378 Q N 1.024 120.761 119.800 -0.106 0.000 2.237 378 Q HA 0.163 4.503 4.340 0.000 0.000 0.254 378 Q C -0.191 175.887 176.000 0.130 0.000 0.771 378 Q CA 0.121 55.854 55.803 -0.116 0.000 0.958 378 Q CB 0.991 29.453 28.738 -0.460 0.000 1.202 378 Q HN 0.257 nan 8.270 nan 0.000 0.492 379 V N 2.296 122.296 119.914 0.143 0.000 2.448 379 V HA 0.440 4.560 4.120 0.000 0.000 0.295 379 V C -0.487 175.684 176.094 0.128 0.000 1.025 379 V CA -0.508 61.913 62.300 0.201 0.000 0.859 379 V CB 1.706 33.658 31.823 0.215 0.000 0.988 379 V HN 0.147 nan 8.190 nan 0.000 0.431 380 I N 3.959 124.606 120.570 0.128 0.000 2.377 380 I HA 0.591 4.761 4.170 0.000 0.000 0.293 380 I C -0.020 176.148 176.117 0.084 0.000 0.987 380 I CA -0.041 61.306 61.300 0.077 0.000 1.185 380 I CB 1.995 40.041 38.000 0.077 0.000 1.341 380 I HN 0.547 nan 8.210 nan 0.000 0.455 381 T N 3.182 117.778 114.554 0.070 0.000 2.916 381 T HA 0.596 4.946 4.350 0.000 0.000 0.298 381 T C -0.234 174.532 174.700 0.109 0.000 1.031 381 T CA -0.740 61.391 62.100 0.053 0.000 0.993 381 T CB 1.949 70.787 68.868 -0.050 0.000 1.045 381 T HN 0.749 nan 8.240 nan 0.000 0.454 382 T N -0.736 113.877 114.554 0.099 0.000 2.887 382 T HA 0.879 5.229 4.350 0.000 0.000 0.292 382 T C -0.746 174.003 174.700 0.082 0.000 1.087 382 T CA -1.037 61.147 62.100 0.140 0.000 1.009 382 T CB 1.805 70.779 68.868 0.176 0.000 1.203 382 T HN 0.784 nan 8.240 nan 0.000 0.518 383 A N 0.662 123.535 122.820 0.089 0.000 2.324 383 A HA 0.637 4.957 4.320 0.000 0.000 0.330 383 A C -0.406 177.200 177.584 0.037 0.000 1.165 383 A CA -0.657 51.401 52.037 0.035 0.000 0.813 383 A CB 0.974 19.990 19.000 0.027 0.000 1.197 383 A HN 0.866 nan 8.150 nan 0.000 0.484 384 D N 3.371 123.780 120.400 0.015 0.000 2.518 384 D HA 0.367 5.007 4.640 0.000 0.000 0.230 384 D C 0.063 176.362 176.300 -0.002 0.000 1.138 384 D CA 0.038 54.037 54.000 -0.002 0.000 0.964 384 D CB -0.092 40.699 40.800 -0.015 0.000 1.011 384 D HN 0.487 nan 8.370 nan 0.000 0.517 385 M N 0.974 120.579 119.600 0.009 0.000 2.163 385 M HA 0.407 4.887 4.480 0.000 0.000 0.305 385 M C 1.220 177.525 176.300 0.009 0.000 1.166 385 M CA 0.160 55.467 55.300 0.012 0.000 1.132 385 M CB 0.857 33.470 32.600 0.022 0.000 1.413 385 M HN 0.460 nan 8.290 nan 0.000 0.478 386 G N 0.000 108.808 108.800 0.013 0.000 5.446 386 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 386 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 386 G CA 0.000 45.108 45.100 0.013 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925