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 2gc7_1_E DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE FAAVTQQFVI DGEAGRVIGM IDGGFLPNPV VADDGSFIAH ASTVFSRIAR DATA SEQUENCE GERTDYVEVF DPVTLLPTAD IELPDAPRFL VGTYPWMTSL TPDGKTLLFY DATA SEQUENCE QFSPAPAVGV VDLEGKAFKR MLDVPDcYHI FPTAPDTFFM HcRDGSLAKV DATA SEQUENCE AFGTEGTPEI THTEVFHPED EFLINHPAYS QKAGRLVWPT YTGKIHQIDL DATA SEQUENCE SSGDAKFLPA VEALTEAERA DGWRPGGWQQ VAYHRALDRI YLLVDQRDEW DATA SEQUENCE RHKTASRFVV VLDAKTGERL AKFEMGHEID SINVSQDEKP LLYALSTGDK DATA SEQUENCE TLYIHDAESG EELRSVNQLG HGPQVITTAD MG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.583 176.600 -0.028 0.000 1.382 5 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 5 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 6 A N 1.620 124.421 122.820 -0.033 0.000 2.366 6 A HA 0.497 4.792 4.320 -0.042 0.000 0.272 6 A C -0.540 177.020 177.584 -0.040 0.000 1.135 6 A CA 0.047 52.066 52.037 -0.031 0.000 0.804 6 A CB 0.275 19.258 19.000 -0.028 0.000 1.064 6 A HN 0.230 nan 8.150 nan 0.000 0.499 7 E N 1.400 121.580 120.200 -0.034 0.000 2.197 7 E HA 0.381 4.706 4.350 -0.042 0.000 0.281 7 E C 0.291 176.867 176.600 -0.040 0.000 0.995 7 E CA -0.421 55.956 56.400 -0.039 0.000 0.808 7 E CB 1.330 31.011 29.700 -0.031 0.000 1.093 7 E HN 0.787 nan 8.360 nan 0.000 0.394 8 T N -0.205 114.317 114.554 -0.053 0.000 2.849 8 T HA 0.055 4.380 4.350 -0.042 0.000 0.284 8 T C 1.164 175.841 174.700 -0.039 0.000 1.004 8 T CA -0.511 61.558 62.100 -0.051 0.000 1.021 8 T CB 1.275 70.096 68.868 -0.079 0.000 1.013 8 T HN 0.421 nan 8.240 nan 0.000 0.527 9 Q N 0.466 120.248 119.800 -0.031 0.000 2.077 9 Q HA -0.193 4.122 4.340 -0.042 0.000 0.206 9 Q C 2.633 178.614 176.000 -0.032 0.000 0.989 9 Q CA 1.879 57.666 55.803 -0.026 0.000 0.853 9 Q CB -0.676 28.049 28.738 -0.022 0.000 0.907 9 Q HN 0.929 nan 8.270 nan 0.000 0.418 10 A N 0.727 123.524 122.820 -0.040 0.000 1.902 10 A HA -0.246 4.049 4.320 -0.042 0.000 0.217 10 A C 1.956 179.515 177.584 -0.041 0.000 1.181 10 A CA 1.434 53.446 52.037 -0.041 0.000 0.623 10 A CB -0.495 18.476 19.000 -0.049 0.000 0.818 10 A HN 0.371 nan 8.150 nan 0.000 0.443 11 Q N -0.978 118.794 119.800 -0.047 0.000 2.030 11 Q HA -0.247 4.068 4.340 -0.042 0.000 0.204 11 Q C 2.182 178.161 176.000 -0.034 0.000 0.986 11 Q CA 1.822 57.598 55.803 -0.045 0.000 0.843 11 Q CB -0.196 28.511 28.738 -0.051 0.000 0.904 11 Q HN 0.846 nan 8.270 nan 0.000 0.420 12 E N -0.436 119.746 120.200 -0.031 0.000 2.118 12 E HA -0.191 4.133 4.350 -0.042 0.000 0.195 12 E C 1.759 178.346 176.600 -0.022 0.000 0.992 12 E CA 1.627 58.013 56.400 -0.024 0.000 0.804 12 E CB 0.152 29.839 29.700 -0.022 0.000 0.741 12 E HN 0.271 nan 8.360 nan 0.000 0.458 13 T N 0.691 115.231 114.554 -0.023 0.000 2.737 13 T HA -0.168 4.157 4.350 -0.042 0.000 0.265 13 T C 1.796 176.484 174.700 -0.020 0.000 1.038 13 T CA 1.495 63.583 62.100 -0.020 0.000 1.144 13 T CB -0.191 68.664 68.868 -0.021 0.000 0.866 13 T HN 0.286 nan 8.240 nan 0.000 0.434 14 Q N 0.382 120.168 119.800 -0.023 0.000 2.050 14 Q HA -0.029 4.286 4.340 -0.042 0.000 0.202 14 Q C 2.772 178.761 176.000 -0.019 0.000 0.980 14 Q CA 1.423 57.213 55.803 -0.022 0.000 0.840 14 Q CB -0.518 28.205 28.738 -0.026 0.000 0.898 14 Q HN 0.580 nan 8.270 nan 0.000 0.424 15 G N 0.675 109.463 108.800 -0.020 0.000 2.422 15 G HA2 -0.279 3.656 3.960 -0.042 0.000 0.218 15 G HA3 -0.279 3.656 3.960 -0.042 0.000 0.218 15 G C 1.270 176.161 174.900 -0.015 0.000 1.146 15 G CA 0.593 45.682 45.100 -0.018 0.000 0.769 15 G HN 0.271 nan 8.290 nan 0.000 0.547 16 Q N -0.029 119.762 119.800 -0.015 0.000 2.083 16 Q HA 0.120 4.434 4.340 -0.042 0.000 0.198 16 Q C 3.021 179.014 176.000 -0.011 0.000 0.969 16 Q CA 1.063 56.859 55.803 -0.012 0.000 0.838 16 Q CB -0.198 28.532 28.738 -0.012 0.000 0.900 16 Q HN 0.464 nan 8.270 nan 0.000 0.436 17 A N 1.139 123.951 122.820 -0.012 0.000 1.858 17 A HA -0.171 4.124 4.320 -0.042 0.000 0.216 17 A C 2.312 179.890 177.584 -0.010 0.000 1.190 17 A CA 1.696 53.727 52.037 -0.011 0.000 0.617 17 A CB -1.032 17.960 19.000 -0.012 0.000 0.827 17 A HN 0.409 nan 8.150 nan 0.000 0.443 18 A N -0.166 122.648 122.820 -0.011 0.000 1.917 18 A HA 0.063 4.358 4.320 -0.042 0.000 0.219 18 A C 2.509 180.088 177.584 -0.009 0.000 1.182 18 A CA 2.449 54.480 52.037 -0.010 0.000 0.633 18 A CB -1.070 17.923 19.000 -0.012 0.000 0.819 18 A HN 1.142 nan 8.150 nan 0.000 0.448 19 A N -0.667 122.147 122.820 -0.009 0.000 1.902 19 A HA -0.148 4.147 4.320 -0.042 0.000 0.217 19 A C 2.219 179.799 177.584 -0.007 0.000 1.181 19 A CA 1.828 53.860 52.037 -0.008 0.000 0.623 19 A CB -0.438 18.557 19.000 -0.008 0.000 0.818 19 A HN 0.500 nan 8.150 nan 0.000 0.443 20 R N -0.502 119.993 120.500 -0.007 0.000 2.083 20 R HA -0.092 4.222 4.340 -0.042 0.000 0.237 20 R C 2.400 178.696 176.300 -0.006 0.000 1.137 20 R CA 1.572 57.668 56.100 -0.006 0.000 0.951 20 R CB -0.459 29.837 30.300 -0.007 0.000 0.851 20 R HN 0.502 nan 8.270 nan 0.000 0.434 21 A N 0.200 123.016 122.820 -0.006 0.000 1.902 21 A HA -0.093 4.202 4.320 -0.042 0.000 0.217 21 A C 2.292 179.873 177.584 -0.005 0.000 1.181 21 A CA 1.677 53.711 52.037 -0.006 0.000 0.623 21 A CB -0.847 18.149 19.000 -0.006 0.000 0.818 21 A HN 0.453 nan 8.150 nan 0.000 0.443 22 A N -0.099 122.718 122.820 -0.005 0.000 1.902 22 A HA 0.163 4.458 4.320 -0.042 0.000 0.217 22 A C 2.512 180.094 177.584 -0.004 0.000 1.181 22 A CA 2.096 54.130 52.037 -0.005 0.000 0.623 22 A CB -1.038 17.959 19.000 -0.005 0.000 0.818 22 A HN 1.049 nan 8.150 nan 0.000 0.443 23 A N -0.066 122.751 122.820 -0.004 0.000 1.883 23 A HA 0.121 4.416 4.320 -0.042 0.000 0.217 23 A C 2.524 180.106 177.584 -0.004 0.000 1.186 23 A CA 2.261 54.296 52.037 -0.004 0.000 0.624 23 A CB -1.076 17.921 19.000 -0.004 0.000 0.822 23 A HN 1.081 nan 8.150 nan 0.000 0.444 24 A N -0.212 122.606 122.820 -0.004 0.000 1.902 24 A HA -0.197 4.098 4.320 -0.042 0.000 0.217 24 A C 1.848 179.431 177.584 -0.003 0.000 1.181 24 A CA 1.794 53.829 52.037 -0.003 0.000 0.623 24 A CB -0.610 18.388 19.000 -0.003 0.000 0.818 24 A HN 0.514 nan 8.150 nan 0.000 0.443 25 D N -0.161 120.237 120.400 -0.003 0.000 2.104 25 D HA -0.148 4.467 4.640 -0.042 0.000 0.194 25 D C 1.977 178.276 176.300 -0.002 0.000 0.994 25 D CA 1.109 55.107 54.000 -0.003 0.000 0.830 25 D CB -0.320 40.478 40.800 -0.003 0.000 0.959 25 D HN 0.398 nan 8.370 nan 0.000 0.452 26 L N 0.871 122.092 121.223 -0.003 0.000 1.989 26 L HA -0.237 4.078 4.340 -0.042 0.000 0.211 26 L C 2.458 179.327 176.870 -0.002 0.000 1.071 26 L CA 1.602 56.441 54.840 -0.002 0.000 0.749 26 L CB -0.340 41.717 42.059 -0.003 0.000 0.890 26 L HN -0.041 nan 8.230 nan 0.000 0.431 27 A N -0.402 122.417 122.820 -0.002 0.000 1.940 27 A HA -0.190 4.105 4.320 -0.042 0.000 0.219 27 A C 2.243 179.825 177.584 -0.002 0.000 1.176 27 A CA 1.724 53.760 52.037 -0.002 0.000 0.631 27 A CB -0.719 18.280 19.000 -0.002 0.000 0.814 27 A HN 0.558 nan 8.150 nan 0.000 0.446 28 A N -1.778 121.041 122.820 -0.002 0.000 2.235 28 A HA 0.393 4.688 4.320 -0.042 0.000 0.208 28 A C 1.788 179.372 177.584 -0.001 0.000 1.172 28 A CA 1.224 53.260 52.037 -0.002 0.000 0.786 28 A CB -1.040 17.959 19.000 -0.002 0.000 0.804 28 A HN 1.962 nan 8.150 nan 0.000 0.479 29 G N -1.255 107.544 108.800 -0.001 0.000 2.160 29 G HA2 -0.239 3.696 3.960 -0.042 0.000 0.244 29 G HA3 -0.239 3.696 3.960 -0.042 0.000 0.244 29 G C 0.091 174.990 174.900 -0.001 0.000 1.022 29 G CA 0.336 45.435 45.100 -0.001 0.000 0.741 29 G HN 0.577 nan 8.290 nan 0.000 0.508 30 Q N 0.602 120.401 119.800 -0.001 0.000 2.288 30 Q HA 0.337 4.652 4.340 -0.042 0.000 0.254 30 Q C -0.271 175.728 176.000 -0.001 0.000 0.932 30 Q CA -0.183 55.619 55.803 -0.001 0.000 0.902 30 Q CB 0.723 29.460 28.738 -0.001 0.000 1.203 30 Q HN 0.368 nan 8.270 nan 0.000 0.415 31 D N 1.932 122.332 120.400 -0.001 0.000 2.304 31 D HA 0.162 4.777 4.640 -0.042 0.000 0.247 31 D C -0.845 175.454 176.300 -0.001 0.000 1.089 31 D CA -0.070 53.930 54.000 -0.001 0.000 0.910 31 D CB 0.755 41.555 40.800 -0.001 0.000 1.199 31 D HN 0.252 nan 8.370 nan 0.000 0.426 32 D N 1.261 121.661 120.400 -0.001 0.000 2.316 32 D HA 0.186 4.801 4.640 -0.042 0.000 0.245 32 D C -0.223 176.077 176.300 -0.001 0.000 1.171 32 D CA 0.013 54.012 54.000 -0.001 0.000 0.856 32 D CB 0.832 41.632 40.800 -0.002 0.000 1.090 32 D HN 0.156 nan 8.370 nan 0.000 0.476 33 E N 2.464 122.664 120.200 -0.001 0.000 2.593 33 E HA 0.311 4.635 4.350 -0.042 0.000 0.232 33 E C -2.420 174.180 176.600 -0.000 0.000 1.026 33 E CA -1.787 54.613 56.400 -0.000 0.000 0.772 33 E CB 0.634 30.334 29.700 0.000 0.000 1.310 33 E HN 0.143 nan 8.360 nan 0.000 0.413 34 P HA 0.080 nan 4.420 nan 0.000 0.265 34 P C -0.715 176.586 177.300 0.000 0.000 1.187 34 P CA 0.226 63.326 63.100 -0.000 0.000 0.766 34 P CB 0.458 32.157 31.700 -0.000 0.000 0.820 35 R N 1.096 121.596 120.500 0.000 0.000 2.747 35 R HA 0.578 4.893 4.340 -0.042 0.000 0.272 35 R C -1.265 175.036 176.300 0.001 0.000 1.032 35 R CA -1.035 55.066 56.100 0.001 0.000 0.896 35 R CB 0.823 31.124 30.300 0.002 0.000 1.253 35 R HN 0.185 nan 8.270 nan 0.000 0.461 36 I N 2.571 123.143 120.570 0.003 0.000 2.312 36 I HA 0.223 4.368 4.170 -0.042 0.000 0.291 36 I C 0.311 176.430 176.117 0.003 0.000 1.031 36 I CA -0.759 60.543 61.300 0.003 0.000 1.293 36 I CB 1.013 39.017 38.000 0.005 0.000 1.403 36 I HN 0.295 nan 8.210 nan 0.000 0.484 37 L N 6.223 127.447 121.223 0.000 0.000 2.472 37 L HA 0.297 4.611 4.340 -0.042 0.000 0.260 37 L C 0.405 177.277 176.870 0.002 0.000 1.209 37 L CA -0.285 54.555 54.840 0.000 0.000 0.817 37 L CB 0.323 42.380 42.059 -0.004 0.000 1.106 37 L HN 0.579 nan 8.230 nan 0.000 0.479 38 E N 0.149 120.350 120.200 0.003 0.000 2.227 38 E HA 0.549 4.874 4.350 -0.042 0.000 0.268 38 E C -0.833 175.768 176.600 0.001 0.000 0.907 38 E CA -0.895 55.509 56.400 0.007 0.000 0.786 38 E CB 2.082 31.789 29.700 0.012 0.000 1.191 38 E HN 0.649 nan 8.360 nan 0.000 0.411 39 A N 3.239 126.059 122.820 0.001 0.000 2.351 39 A HA 0.429 4.723 4.320 -0.042 0.000 0.257 39 A C -2.226 175.355 177.584 -0.004 0.000 1.087 39 A CA -1.123 50.908 52.037 -0.009 0.000 0.798 39 A CB -0.230 18.760 19.000 -0.017 0.000 1.033 39 A HN 0.333 nan 8.150 nan 0.000 0.488 40 P HA 0.271 nan 4.420 nan 0.000 0.268 40 P C -0.133 177.168 177.300 0.002 0.000 1.208 40 P CA 0.269 63.365 63.100 -0.006 0.000 0.777 40 P CB 0.442 32.134 31.700 -0.014 0.000 0.875 41 A N 4.000 126.826 122.820 0.010 0.000 2.531 41 A HA 0.266 4.561 4.320 -0.042 0.000 0.236 41 A C -1.810 175.786 177.584 0.019 0.000 1.062 41 A CA -0.774 51.275 52.037 0.020 0.000 0.760 41 A CB -1.257 17.756 19.000 0.021 0.000 0.995 41 A HN 0.439 nan 8.150 nan 0.000 0.501 42 P HA 0.234 nan 4.420 nan 0.000 0.268 42 P C -1.087 176.233 177.300 0.033 0.000 1.204 42 P CA 0.129 63.251 63.100 0.037 0.000 0.768 42 P CB 0.864 32.606 31.700 0.070 0.000 0.842 43 D N 1.011 121.428 120.400 0.029 0.000 2.714 43 D HA 0.440 5.055 4.640 -0.042 0.000 0.278 43 D C 0.927 177.253 176.300 0.044 0.000 1.102 43 D CA -0.975 53.044 54.000 0.032 0.000 1.108 43 D CB 0.021 40.835 40.800 0.023 0.000 1.444 43 D HN 0.148 nan 8.370 nan 0.000 0.568 44 A N -0.812 122.036 122.820 0.047 0.000 2.067 44 A HA -0.092 4.203 4.320 -0.042 0.000 0.219 44 A C 1.651 179.289 177.584 0.089 0.000 1.158 44 A CA 0.902 52.977 52.037 0.063 0.000 0.661 44 A CB -0.513 18.519 19.000 0.054 0.000 0.801 44 A HN 0.323 nan 8.150 nan 0.000 0.452 45 R N -0.497 120.048 120.500 0.075 0.000 2.317 45 R HA 0.120 4.435 4.340 -0.042 0.000 0.208 45 R C 0.666 177.009 176.300 0.071 0.000 0.914 45 R CA -0.033 56.129 56.100 0.103 0.000 1.060 45 R CB -0.552 29.790 30.300 0.070 0.000 1.015 45 R HN 0.554 nan 8.270 nan 0.000 0.498 46 R N 0.983 121.491 120.500 0.014 0.000 2.438 46 R HA 0.248 4.563 4.340 -0.042 0.000 0.287 46 R C -0.868 175.347 176.300 -0.142 0.000 1.077 46 R CA 0.008 56.046 56.100 -0.103 0.000 1.034 46 R CB 0.958 31.184 30.300 -0.123 0.000 0.993 46 R HN -0.122 nan 8.270 nan 0.000 0.459 47 V N 5.644 125.367 119.914 -0.319 0.000 2.789 47 V HA 0.461 4.556 4.120 -0.042 0.000 0.311 47 V C -1.798 174.060 176.094 -0.393 0.000 1.073 47 V CA -0.697 61.393 62.300 -0.350 0.000 0.921 47 V CB 1.836 33.196 31.823 -0.771 0.000 1.009 47 V HN 0.753 nan 8.190 nan 0.000 0.426 48 Y N 4.210 124.418 120.300 -0.152 0.000 2.352 48 Y HA 0.720 5.245 4.550 -0.042 0.000 0.339 48 Y C 0.064 175.924 175.900 -0.067 0.000 0.992 48 Y CA -0.791 57.258 58.100 -0.086 0.000 1.100 48 Y CB 2.155 40.577 38.460 -0.064 0.000 1.192 48 Y HN 0.419 nan 8.280 nan 0.000 0.458 49 V N 3.743 123.730 119.914 0.122 0.000 2.444 49 V HA 0.347 4.442 4.120 -0.042 0.000 0.294 49 V C -0.828 175.372 176.094 0.176 0.000 1.022 49 V CA -1.093 61.270 62.300 0.104 0.000 0.850 49 V CB 1.472 33.316 31.823 0.035 0.000 0.992 49 V HN 0.726 nan 8.190 nan 0.000 0.426 50 N N 2.612 121.384 118.700 0.119 0.000 2.456 50 N HA 0.451 5.165 4.740 -0.042 0.000 0.288 50 N C -0.941 174.610 175.510 0.068 0.000 1.059 50 N CA -0.472 52.635 53.050 0.095 0.000 0.946 50 N CB 1.424 39.952 38.487 0.067 0.000 1.150 50 N HN 0.724 nan 8.380 nan 0.000 0.479 51 D N 2.380 122.824 120.400 0.074 0.000 2.472 51 D HA 0.349 4.964 4.640 -0.042 0.000 0.234 51 D C -2.144 174.139 176.300 -0.029 0.000 1.088 51 D CA -2.246 51.769 54.000 0.026 0.000 0.882 51 D CB 1.324 42.210 40.800 0.144 0.000 1.037 51 D HN 0.256 nan 8.370 nan 0.000 0.520 52 P HA 0.087 nan 4.420 nan 0.000 0.234 52 P C 0.151 177.375 177.300 -0.127 0.000 1.167 52 P CA 0.589 63.616 63.100 -0.121 0.000 0.763 52 P CB 0.061 31.640 31.700 -0.203 0.000 0.835 53 A N 0.015 122.733 122.820 -0.170 0.000 2.640 53 A HA -0.255 4.040 4.320 -0.042 0.000 0.300 53 A C 0.208 177.703 177.584 -0.149 0.000 1.499 53 A CA 0.969 52.931 52.037 -0.125 0.000 0.759 53 A CB -2.788 16.265 19.000 0.088 0.000 1.048 53 A HN 0.493 nan 8.150 nan 0.000 0.450 54 H N -2.631 116.299 119.070 -0.233 0.000 2.713 54 H HA -0.242 4.289 4.556 -0.042 0.000 0.311 54 H C 0.547 175.730 175.328 -0.241 0.000 1.175 54 H CA 1.658 57.469 56.048 -0.396 0.000 1.143 54 H CB -2.144 27.493 29.762 -0.209 0.000 1.434 54 H HN 1.602 nan 8.280 nan 0.000 0.418 55 F N -4.154 115.854 119.950 0.097 0.000 2.926 55 F HA -0.216 4.285 4.527 -0.043 0.000 0.288 55 F C 1.380 177.351 175.800 0.285 0.000 0.756 55 F CA 0.093 58.212 58.000 0.200 0.000 1.292 55 F CB -1.895 37.227 39.000 0.202 0.000 1.482 55 F HN 0.570 nan 8.300 nan 0.000 0.400 56 A N 0.294 123.296 122.820 0.303 0.000 2.406 56 A HA 0.679 4.973 4.320 -0.042 0.000 0.243 56 A C 1.496 179.244 177.584 0.272 0.000 1.082 56 A CA 0.256 52.412 52.037 0.199 0.000 0.786 56 A CB 0.423 19.475 19.000 0.087 0.000 1.029 56 A HN 0.965 nan 8.150 nan 0.000 0.495 57 A N 0.886 123.775 122.820 0.114 0.000 2.019 57 A HA 0.270 4.565 4.320 -0.042 0.000 0.219 57 A C 1.025 178.729 177.584 0.200 0.000 1.164 57 A CA 1.802 53.895 52.037 0.094 0.000 0.644 57 A CB -0.975 18.001 19.000 -0.039 0.000 0.805 57 A HN 1.972 nan 8.150 nan 0.000 0.449 58 V N -3.018 116.987 119.914 0.151 0.000 2.823 58 V HA 0.809 4.904 4.120 -0.042 0.000 0.312 58 V C -0.480 175.685 176.094 0.118 0.000 1.072 58 V CA -0.009 62.371 62.300 0.133 0.000 0.937 58 V CB 1.441 33.321 31.823 0.096 0.000 1.013 58 V HN 0.521 nan 8.190 nan 0.000 0.430 59 T N 1.551 116.160 114.554 0.091 0.000 2.864 59 T HA 0.801 5.126 4.350 -0.042 0.000 0.289 59 T C -0.829 173.878 174.700 0.013 0.000 1.082 59 T CA -0.822 61.316 62.100 0.063 0.000 1.009 59 T CB 2.215 71.109 68.868 0.043 0.000 1.234 59 T HN 0.888 nan 8.240 nan 0.000 0.526 60 Q N -0.192 119.589 119.800 -0.032 0.000 2.421 60 Q HA 0.534 4.849 4.340 -0.042 0.000 0.280 60 Q C -1.493 174.378 176.000 -0.215 0.000 1.085 60 Q CA -0.857 54.838 55.803 -0.181 0.000 0.807 60 Q CB 3.054 31.588 28.738 -0.340 0.000 1.405 60 Q HN 0.741 nan 8.270 nan 0.000 0.419 61 Q N 1.498 121.106 119.800 -0.319 0.000 2.353 61 Q HA 0.537 4.852 4.340 -0.042 0.000 0.268 61 Q C -1.693 174.072 176.000 -0.393 0.000 1.045 61 Q CA -0.524 55.166 55.803 -0.188 0.000 0.811 61 Q CB 1.167 29.869 28.738 -0.061 0.000 1.305 61 Q HN 0.511 nan 8.270 nan 0.000 0.447 62 F N 2.023 121.941 119.950 -0.052 0.000 2.458 62 F HA 0.424 4.927 4.527 -0.039 0.000 0.336 62 F C -0.291 175.427 175.800 -0.137 0.000 1.114 62 F CA -0.821 57.122 58.000 -0.095 0.000 0.987 62 F CB 1.768 40.700 39.000 -0.113 0.000 1.130 62 F HN 0.200 nan 8.300 nan 0.000 0.458 63 V N 5.432 125.315 119.914 -0.051 0.000 2.350 63 V HA 0.425 4.520 4.120 -0.042 0.000 0.276 63 V C 0.069 176.035 176.094 -0.212 0.000 1.028 63 V CA -0.542 61.595 62.300 -0.272 0.000 0.860 63 V CB 0.953 32.614 31.823 -0.271 0.000 0.990 63 V HN 0.559 nan 8.190 nan 0.000 0.453 64 I N 3.315 123.716 120.570 -0.282 0.000 2.646 64 I HA 0.414 4.559 4.170 -0.042 0.000 0.299 64 I C -0.611 175.391 176.117 -0.191 0.000 1.036 64 I CA -0.664 60.520 61.300 -0.195 0.000 1.074 64 I CB 2.330 40.223 38.000 -0.177 0.000 1.258 64 I HN 0.483 nan 8.210 nan 0.000 0.430 65 D N 3.969 124.298 120.400 -0.117 0.000 2.411 65 D HA 0.210 4.825 4.640 -0.042 0.000 0.225 65 D C 1.118 177.400 176.300 -0.031 0.000 1.156 65 D CA -0.252 53.704 54.000 -0.074 0.000 0.874 65 D CB 1.588 42.357 40.800 -0.053 0.000 1.034 65 D HN 0.690 nan 8.370 nan 0.000 0.502 66 G N 3.507 112.317 108.800 0.016 0.000 2.448 66 G HA2 -0.248 3.687 3.960 -0.042 0.000 0.219 66 G HA3 -0.248 3.687 3.960 -0.042 0.000 0.219 66 G C 1.283 176.238 174.900 0.092 0.000 1.127 66 G CA 0.258 45.441 45.100 0.139 0.000 0.766 66 G HN 0.454 nan 8.290 nan 0.000 0.552 67 E N 0.615 120.843 120.200 0.047 0.000 2.047 67 E HA 0.013 4.337 4.350 -0.042 0.000 0.191 67 E C 2.781 179.382 176.600 0.002 0.000 0.987 67 E CA 1.098 57.509 56.400 0.020 0.000 0.799 67 E CB -0.216 29.491 29.700 0.011 0.000 0.752 67 E HN 0.349 nan 8.360 nan 0.000 0.449 68 A N -0.542 122.274 122.820 -0.007 0.000 2.147 68 A HA 0.290 4.585 4.320 -0.042 0.000 0.211 68 A C 1.421 178.989 177.584 -0.026 0.000 1.160 68 A CA 1.004 53.030 52.037 -0.018 0.000 0.781 68 A CB 0.010 18.997 19.000 -0.022 0.000 0.842 68 A HN 0.254 nan 8.150 nan 0.000 0.475 69 G N -0.342 108.444 108.800 -0.024 0.000 2.298 69 G HA2 -0.237 3.698 3.960 -0.042 0.000 0.287 69 G HA3 -0.237 3.698 3.960 -0.042 0.000 0.287 69 G C -0.018 174.846 174.900 -0.059 0.000 1.075 69 G CA 0.519 45.595 45.100 -0.041 0.000 0.960 69 G HN 0.845 nan 8.290 nan 0.000 0.502 70 R N -0.414 120.052 120.500 -0.058 0.000 2.628 70 R HA 0.584 4.899 4.340 -0.042 0.000 0.288 70 R C -0.227 176.034 176.300 -0.064 0.000 0.980 70 R CA -0.837 55.228 56.100 -0.058 0.000 0.891 70 R CB 1.775 32.048 30.300 -0.045 0.000 1.188 70 R HN 0.140 nan 8.270 nan 0.000 0.450 71 V N 6.730 126.612 119.914 -0.053 0.000 2.470 71 V HA 0.098 4.193 4.120 -0.042 0.000 0.276 71 V C 1.314 177.387 176.094 -0.034 0.000 1.040 71 V CA 0.117 62.398 62.300 -0.031 0.000 1.008 71 V CB 0.928 32.764 31.823 0.022 0.000 0.990 71 V HN 0.750 nan 8.190 nan 0.000 0.477 72 I N 1.958 122.495 120.570 -0.055 0.000 4.018 72 I HA 0.703 4.848 4.170 -0.042 0.000 0.337 72 I C 0.715 176.798 176.117 -0.056 0.000 1.327 72 I CA 0.183 61.449 61.300 -0.056 0.000 1.100 72 I CB 0.455 38.412 38.000 -0.071 0.000 1.025 72 I HN 0.635 nan 8.210 nan 0.000 0.396 73 G N 1.090 109.855 108.800 -0.059 0.000 2.368 73 G HA2 0.565 4.500 3.960 -0.042 0.000 0.293 73 G HA3 0.565 4.500 3.960 -0.042 0.000 0.293 73 G C -1.598 173.242 174.900 -0.101 0.000 1.467 73 G CA -0.794 44.262 45.100 -0.073 0.000 0.804 73 G HN 0.043 nan 8.290 nan 0.000 0.535 74 M N -0.062 119.450 119.600 -0.146 0.000 2.622 74 M HA 0.626 5.081 4.480 -0.042 0.000 0.276 74 M C -1.480 174.668 176.300 -0.254 0.000 1.265 74 M CA -0.885 54.267 55.300 -0.247 0.000 0.850 74 M CB 2.712 35.129 32.600 -0.305 0.000 1.720 74 M HN 0.339 nan 8.290 nan 0.000 0.465 75 I N 1.077 121.465 120.570 -0.303 0.000 2.607 75 I HA 0.331 4.475 4.170 -0.042 0.000 0.290 75 I C -1.324 174.679 176.117 -0.190 0.000 1.129 75 I CA -0.536 60.570 61.300 -0.324 0.000 1.042 75 I CB 2.149 39.839 38.000 -0.518 0.000 1.242 75 I HN 0.592 nan 8.210 nan 0.000 0.421 76 D N 4.236 124.591 120.400 -0.075 0.000 2.210 76 D HA 0.599 5.213 4.640 -0.042 0.000 0.249 76 D C 0.309 176.712 176.300 0.171 0.000 1.078 76 D CA 0.195 54.209 54.000 0.023 0.000 0.875 76 D CB 2.472 43.300 40.800 0.046 0.000 1.175 76 D HN 0.762 nan 8.370 nan 0.000 0.440 77 G N -0.131 108.740 108.800 0.118 0.000 2.630 77 G HA2 0.597 4.531 3.960 -0.042 0.000 0.296 77 G HA3 0.597 4.531 3.960 -0.042 0.000 0.296 77 G C 0.172 175.108 174.900 0.060 0.000 1.285 77 G CA -0.640 44.506 45.100 0.077 0.000 0.958 77 G HN 0.416 nan 8.290 nan 0.000 0.479 78 G N -0.879 107.929 108.800 0.013 0.000 2.975 78 G HA2 0.416 4.350 3.960 -0.042 0.000 0.159 78 G HA3 0.416 4.350 3.960 -0.042 0.000 0.159 78 G C -0.680 174.323 174.900 0.173 0.000 1.525 78 G CA -0.555 44.615 45.100 0.117 0.000 1.075 78 G HN 0.486 nan 8.290 nan 0.000 0.574 79 F N 1.213 121.193 119.950 0.051 0.000 2.445 79 F HA 0.439 4.939 4.527 -0.044 0.000 0.359 79 F C 0.943 176.752 175.800 0.014 0.000 1.101 79 F CA -1.307 56.743 58.000 0.083 0.000 1.177 79 F CB -0.200 38.928 39.000 0.213 0.000 1.110 79 F HN 0.267 nan 8.300 nan 0.000 0.522 80 L N 6.412 127.441 121.223 -0.324 0.000 3.965 80 L HA -0.209 4.106 4.340 -0.042 0.000 0.476 80 L C -2.144 174.570 176.870 -0.260 0.000 1.201 80 L CA -0.421 54.194 54.840 -0.374 0.000 0.710 80 L CB -1.545 40.113 42.059 -0.668 0.000 1.509 80 L HN 0.441 nan 8.230 nan 0.000 0.815 81 P HA 0.078 nan 4.420 nan 0.000 0.274 81 P C -0.477 176.740 177.300 -0.138 0.000 1.231 81 P CA -0.190 62.774 63.100 -0.226 0.000 0.790 81 P CB 0.795 32.301 31.700 -0.323 0.000 0.951 82 N N 2.550 121.177 118.700 -0.121 0.000 2.469 82 N HA 0.293 5.007 4.740 -0.042 0.000 0.253 82 N C -2.318 173.192 175.510 0.000 0.000 0.970 82 N CA -1.289 51.729 53.050 -0.053 0.000 0.940 82 N CB 1.573 40.033 38.487 -0.045 0.000 1.128 82 N HN 0.357 nan 8.380 nan 0.000 0.503 83 P HA 0.292 nan 4.420 nan 0.000 0.284 83 P C -0.744 176.519 177.300 -0.062 0.000 1.258 83 P CA -0.467 62.644 63.100 0.018 0.000 0.824 83 P CB 1.694 33.395 31.700 0.002 0.000 1.038 84 V N -0.675 119.200 119.914 -0.066 0.000 2.971 84 V HA 0.702 4.797 4.120 -0.042 0.000 0.309 84 V C -0.920 175.063 176.094 -0.187 0.000 1.130 84 V CA -1.005 61.226 62.300 -0.115 0.000 0.964 84 V CB 2.023 33.834 31.823 -0.021 0.000 1.029 84 V HN 0.265 nan 8.190 nan 0.000 0.427 85 V N 2.364 122.124 119.914 -0.256 0.000 2.569 85 V HA 0.793 4.887 4.120 -0.042 0.000 0.301 85 V C 0.626 176.514 176.094 -0.342 0.000 1.044 85 V CA -0.135 61.943 62.300 -0.370 0.000 0.874 85 V CB 1.677 33.217 31.823 -0.471 0.000 1.002 85 V HN 1.490 nan 8.190 nan 0.000 0.424 86 A N 2.706 125.185 122.820 -0.567 0.000 2.520 86 A HA 0.222 4.516 4.320 -0.042 0.000 0.245 86 A C 1.075 178.506 177.584 -0.256 0.000 1.072 86 A CA -0.039 51.671 52.037 -0.545 0.000 0.761 86 A CB 0.002 18.391 19.000 -1.019 0.000 1.004 86 A HN 0.878 nan 8.150 nan 0.000 0.499 87 D N 1.284 121.607 120.400 -0.129 0.000 2.218 87 D HA -0.143 4.472 4.640 -0.042 0.000 0.204 87 D C 0.990 177.265 176.300 -0.041 0.000 0.976 87 D CA 1.751 55.719 54.000 -0.054 0.000 0.853 87 D CB 0.028 40.821 40.800 -0.011 0.000 0.939 87 D HN 0.811 nan 8.370 nan 0.000 0.481 88 D N -0.956 119.413 120.400 -0.053 0.000 2.340 88 D HA 0.077 4.692 4.640 -0.042 0.000 0.220 88 D C 1.489 177.780 176.300 -0.016 0.000 1.039 88 D CA 0.705 54.694 54.000 -0.018 0.000 0.866 88 D CB -0.288 40.517 40.800 0.007 0.000 0.913 88 D HN 0.150 nan 8.370 nan 0.000 0.523 89 G N 0.472 109.241 108.800 -0.051 0.000 2.155 89 G HA2 -0.384 3.550 3.960 -0.042 0.000 0.257 89 G HA3 -0.384 3.550 3.960 -0.042 0.000 0.257 89 G C 1.190 176.091 174.900 0.001 0.000 0.983 89 G CA 1.018 46.107 45.100 -0.019 0.000 0.676 89 G HN 0.645 nan 8.290 nan 0.000 0.528 90 S N -0.819 114.874 115.700 -0.011 0.000 2.428 90 S HA 0.459 4.904 4.470 -0.042 0.000 0.230 90 S C 0.721 175.462 174.600 0.234 0.000 1.014 90 S CA 1.311 59.580 58.200 0.116 0.000 0.957 90 S CB -0.248 63.072 63.200 0.199 0.000 0.784 90 S HN 1.945 nan 8.310 nan 0.000 0.499 91 F N -0.265 119.712 119.950 0.045 0.000 2.858 91 F HA 0.741 5.243 4.527 -0.041 0.000 0.319 91 F C -1.610 174.204 175.800 0.024 0.000 1.166 91 F CA -2.049 55.980 58.000 0.048 0.000 0.899 91 F CB 0.860 39.883 39.000 0.039 0.000 1.332 91 F HN 0.103 nan 8.300 nan 0.000 0.461 92 I N -0.043 120.709 120.570 0.303 0.000 2.865 92 I HA 1.054 5.199 4.170 -0.042 0.000 0.302 92 I C -1.001 175.336 176.117 0.365 0.000 1.140 92 I CA -1.152 60.220 61.300 0.121 0.000 1.021 92 I CB 1.893 39.869 38.000 -0.039 0.000 1.233 92 I HN 1.242 nan 8.210 nan 0.000 0.427 93 A N 2.540 125.499 122.820 0.233 0.000 2.564 93 A HA 0.862 5.157 4.320 -0.042 0.000 0.291 93 A C -1.574 176.112 177.584 0.170 0.000 1.102 93 A CA -0.512 51.656 52.037 0.219 0.000 0.660 93 A CB 1.601 20.740 19.000 0.232 0.000 1.283 93 A HN 1.168 nan 8.150 nan 0.000 0.430 94 H N -1.430 117.720 119.070 0.133 0.000 3.064 94 H HA 0.779 5.308 4.556 -0.044 0.000 0.352 94 H C -0.669 174.602 175.328 -0.095 0.000 1.260 94 H CA -0.652 55.411 56.048 0.024 0.000 1.160 94 H CB 1.735 31.522 29.762 0.041 0.000 1.879 94 H HN 1.185 nan 8.280 nan 0.000 0.544 95 A N 2.146 124.936 122.820 -0.049 0.000 2.274 95 A HA 0.530 4.825 4.320 -0.042 0.000 0.309 95 A C -0.217 177.083 177.584 -0.473 0.000 1.226 95 A CA -0.202 51.670 52.037 -0.276 0.000 0.853 95 A CB 1.183 20.032 19.000 -0.253 0.000 1.146 95 A HN 0.650 nan 8.150 nan 0.000 0.518 96 S N 0.798 116.023 115.700 -0.792 0.000 2.704 96 S HA 0.875 5.320 4.470 -0.042 0.000 0.296 96 S C -0.596 173.604 174.600 -0.667 0.000 1.138 96 S CA -0.341 57.358 58.200 -0.835 0.000 0.875 96 S CB 1.772 64.310 63.200 -1.103 0.000 1.151 96 S HN 0.790 nan 8.310 nan 0.000 0.500 97 T N 1.538 115.930 114.554 -0.271 0.000 2.991 97 T HA 0.620 4.944 4.350 -0.042 0.000 0.303 97 T C -0.869 173.829 174.700 -0.003 0.000 1.015 97 T CA -0.531 61.506 62.100 -0.104 0.000 1.007 97 T CB 1.174 70.009 68.868 -0.055 0.000 1.034 97 T HN 0.941 nan 8.240 nan 0.000 0.446 98 V N 0.245 120.086 119.914 -0.122 0.000 3.141 98 V HA 0.950 5.045 4.120 -0.042 0.000 0.312 98 V C -1.583 174.197 176.094 -0.524 0.000 1.157 98 V CA -1.202 61.026 62.300 -0.120 0.000 1.041 98 V CB 1.851 33.692 31.823 0.030 0.000 1.071 98 V HN 0.741 nan 8.190 nan 0.000 0.441 99 F N 0.102 120.064 119.950 0.020 0.000 2.588 99 F HA 0.606 5.111 4.527 -0.037 0.000 0.314 99 F C 1.531 177.322 175.800 -0.017 0.000 1.069 99 F CA -0.085 57.910 58.000 -0.008 0.000 0.931 99 F CB 2.500 41.479 39.000 -0.035 0.000 1.260 99 F HN 0.684 nan 8.300 nan 0.000 0.465 100 S N 0.346 116.132 115.700 0.143 0.000 2.423 100 S HA -0.007 4.438 4.470 -0.042 0.000 0.231 100 S C 0.948 175.587 174.600 0.066 0.000 1.014 100 S CA 0.842 59.084 58.200 0.069 0.000 0.965 100 S CB -0.120 63.106 63.200 0.043 0.000 0.785 100 S HN 0.497 nan 8.310 nan 0.000 0.495 101 R N 0.607 121.158 120.500 0.084 0.000 2.835 101 R HA 0.542 4.857 4.340 -0.042 0.000 0.290 101 R C 0.090 176.403 176.300 0.022 0.000 1.410 101 R CA -0.118 56.005 56.100 0.037 0.000 1.590 101 R CB -0.777 29.530 30.300 0.012 0.000 1.288 101 R HN 0.431 nan 8.270 nan 0.000 0.637 102 I N -0.478 120.124 120.570 0.053 0.000 4.773 102 I HA -0.492 3.653 4.170 -0.042 0.000 0.042 102 I C 1.126 177.232 176.117 -0.018 0.000 0.630 102 I CA 2.420 63.738 61.300 0.030 0.000 0.606 102 I CB -1.059 36.929 38.000 -0.020 0.000 0.584 102 I HN 0.418 nan 8.210 nan 0.000 0.154 103 A N 0.879 123.586 122.820 -0.189 0.000 2.585 103 A HA 0.528 4.823 4.320 -0.042 0.000 0.266 103 A C 0.560 177.722 177.584 -0.703 0.000 1.178 103 A CA 0.379 52.093 52.037 -0.539 0.000 0.966 103 A CB 0.116 18.859 19.000 -0.428 0.000 1.170 103 A HN 0.551 nan 8.150 nan 0.000 0.558 104 R N -2.659 117.642 120.500 -0.331 0.000 2.831 104 R HA 0.766 5.080 4.340 -0.042 0.000 0.266 104 R C 0.445 176.761 176.300 0.027 0.000 1.051 104 R CA -0.261 55.722 56.100 -0.196 0.000 0.943 104 R CB 0.290 30.505 30.300 -0.142 0.000 1.228 104 R HN 1.220 nan 8.270 nan 0.000 0.467 105 G N 0.562 109.398 108.800 0.059 0.000 2.512 105 G HA2 -0.227 3.708 3.960 -0.042 0.000 0.210 105 G HA3 -0.227 3.708 3.960 -0.042 0.000 0.210 105 G C -1.083 173.907 174.900 0.150 0.000 1.295 105 G CA -0.055 45.098 45.100 0.089 0.000 0.934 105 G HN 0.867 nan 8.290 nan 0.000 0.554 106 E N 0.472 120.734 120.200 0.103 0.000 2.366 106 E HA 0.345 4.670 4.350 -0.042 0.000 0.266 106 E C 0.799 177.430 176.600 0.052 0.000 1.015 106 E CA -0.300 56.140 56.400 0.068 0.000 0.906 106 E CB 0.356 30.067 29.700 0.018 0.000 0.979 106 E HN 0.584 nan 8.360 nan 0.000 0.443 107 R N 2.937 123.438 120.500 0.001 0.000 2.349 107 R HA 0.250 4.564 4.340 -0.042 0.000 0.299 107 R C -1.168 174.997 176.300 -0.225 0.000 1.027 107 R CA -0.209 55.742 56.100 -0.250 0.000 0.958 107 R CB 1.204 31.421 30.300 -0.139 0.000 1.047 107 R HN 0.375 nan 8.270 nan 0.000 0.468 108 T N 3.842 118.214 114.554 -0.302 0.000 2.847 108 T HA 0.216 4.541 4.350 -0.042 0.000 0.291 108 T C -1.419 173.242 174.700 -0.066 0.000 0.998 108 T CA -0.749 61.263 62.100 -0.147 0.000 0.967 108 T CB 1.300 70.096 68.868 -0.119 0.000 0.954 108 T HN 0.519 nan 8.240 nan 0.000 0.441 109 D N 2.718 123.077 120.400 -0.069 0.000 2.177 109 D HA 0.592 5.207 4.640 -0.042 0.000 0.247 109 D C -0.534 175.762 176.300 -0.006 0.000 1.063 109 D CA 0.065 54.001 54.000 -0.106 0.000 0.867 109 D CB 1.050 41.719 40.800 -0.217 0.000 1.168 109 D HN 0.586 nan 8.370 nan 0.000 0.445 110 Y N -1.378 118.799 120.300 -0.206 0.000 2.656 110 Y HA 0.658 5.199 4.550 -0.015 0.000 0.334 110 Y C -1.696 174.130 175.900 -0.123 0.000 1.179 110 Y CA -1.300 56.706 58.100 -0.157 0.000 1.050 110 Y CB 0.557 38.952 38.460 -0.109 0.000 1.308 110 Y HN 0.082 nan 8.280 nan 0.000 0.456 111 V N 1.723 121.621 119.914 -0.027 0.000 2.555 111 V HA 0.530 4.624 4.120 -0.042 0.000 0.302 111 V C -0.815 175.329 176.094 0.084 0.000 1.038 111 V CA -0.670 61.608 62.300 -0.037 0.000 0.887 111 V CB 1.562 33.380 31.823 -0.008 0.000 0.991 111 V HN 0.832 nan 8.190 nan 0.000 0.434 112 E N 2.774 123.025 120.200 0.085 0.000 2.234 112 E HA 0.680 5.005 4.350 -0.042 0.000 0.266 112 E C -1.743 174.629 176.600 -0.381 0.000 0.877 112 E CA -0.481 55.847 56.400 -0.120 0.000 0.758 112 E CB 2.266 31.958 29.700 -0.013 0.000 1.170 112 E HN 0.467 nan 8.360 nan 0.000 0.415 113 V N 4.627 124.247 119.914 -0.490 0.000 2.513 113 V HA 0.530 4.625 4.120 -0.042 0.000 0.299 113 V C -0.752 175.008 176.094 -0.557 0.000 1.035 113 V CA -0.552 61.529 62.300 -0.365 0.000 0.889 113 V CB 0.970 32.630 31.823 -0.272 0.000 0.988 113 V HN 0.546 nan 8.190 nan 0.000 0.440 114 F N 1.232 121.192 119.950 0.016 0.000 2.577 114 F HA 0.429 4.931 4.527 -0.042 0.000 0.318 114 F C 0.219 176.062 175.800 0.071 0.000 1.065 114 F CA -0.852 57.160 58.000 0.019 0.000 0.929 114 F CB 1.421 40.413 39.000 -0.014 0.000 1.237 114 F HN 0.449 nan 8.300 nan 0.000 0.468 115 D N 4.030 124.579 120.400 0.249 0.000 2.348 115 D HA 0.119 4.734 4.640 -0.042 0.000 0.253 115 D C -1.710 174.698 176.300 0.180 0.000 1.161 115 D CA -1.770 52.336 54.000 0.177 0.000 0.876 115 D CB 1.848 42.719 40.800 0.119 0.000 1.160 115 D HN 0.213 nan 8.370 nan 0.000 0.459 116 P HA -0.072 nan 4.420 nan 0.000 0.234 116 P C 1.090 178.446 177.300 0.094 0.000 1.167 116 P CA 0.343 63.528 63.100 0.142 0.000 0.763 116 P CB 0.684 32.468 31.700 0.141 0.000 0.835 117 V N 0.018 119.980 119.914 0.080 0.000 2.908 117 V HA -0.040 4.055 4.120 -0.042 0.000 0.240 117 V C 2.664 178.784 176.094 0.043 0.000 1.117 117 V CA 2.036 64.367 62.300 0.051 0.000 1.133 117 V CB -0.885 30.966 31.823 0.047 0.000 0.857 117 V HN 0.219 nan 8.190 nan 0.000 0.478 118 T N -2.856 111.732 114.554 0.056 0.000 3.057 118 T HA 0.068 4.393 4.350 -0.042 0.000 0.254 118 T C 1.109 175.844 174.700 0.059 0.000 1.094 118 T CA 0.253 62.383 62.100 0.050 0.000 1.088 118 T CB 0.210 69.110 68.868 0.053 0.000 0.934 118 T HN 0.108 nan 8.240 nan 0.000 0.497 119 L N -0.654 120.619 121.223 0.082 0.000 4.429 119 L HA -0.090 4.224 4.340 -0.042 0.000 0.422 119 L C -0.202 176.776 176.870 0.178 0.000 1.149 119 L CA 0.112 55.003 54.840 0.085 0.000 0.972 119 L CB -2.121 39.932 42.059 -0.009 0.000 2.059 119 L HN 0.376 nan 8.230 nan 0.000 0.870 120 L N 1.959 123.288 121.223 0.177 0.000 2.350 120 L HA 0.479 4.794 4.340 -0.042 0.000 0.275 120 L C -1.520 175.475 176.870 0.208 0.000 1.099 120 L CA -1.596 53.350 54.840 0.177 0.000 0.808 120 L CB 0.334 42.448 42.059 0.091 0.000 1.149 120 L HN -0.107 nan 8.230 nan 0.000 0.442 121 P HA 0.124 nan 4.420 nan 0.000 0.271 121 P C -0.030 177.204 177.300 -0.111 0.000 1.216 121 P CA -0.148 62.864 63.100 -0.148 0.000 0.771 121 P CB 0.638 32.222 31.700 -0.194 0.000 0.864 122 T N -0.808 113.647 114.554 -0.165 0.000 3.003 122 T HA 0.555 4.879 4.350 -0.042 0.000 0.261 122 T C 0.397 175.021 174.700 -0.127 0.000 1.003 122 T CA -0.142 61.896 62.100 -0.104 0.000 0.917 122 T CB 0.182 69.006 68.868 -0.073 0.000 1.084 122 T HN 0.609 nan 8.240 nan 0.000 0.522 123 A N 0.662 123.375 122.820 -0.178 0.000 2.577 123 A HA 0.612 4.907 4.320 -0.042 0.000 0.297 123 A C -2.141 175.357 177.584 -0.143 0.000 1.060 123 A CA -0.673 51.279 52.037 -0.141 0.000 0.697 123 A CB 1.502 20.419 19.000 -0.139 0.000 1.281 123 A HN 0.133 nan 8.150 nan 0.000 0.402 124 D N 2.383 122.736 120.400 -0.079 0.000 2.402 124 D HA 0.479 5.093 4.640 -0.042 0.000 0.252 124 D C -1.294 175.006 176.300 0.000 0.000 1.294 124 D CA 0.032 54.013 54.000 -0.032 0.000 0.948 124 D CB 0.821 41.580 40.800 -0.069 0.000 1.202 124 D HN 0.461 nan 8.370 nan 0.000 0.561 125 I N 2.524 123.120 120.570 0.043 0.000 2.330 125 I HA 0.240 4.385 4.170 -0.042 0.000 0.289 125 I C 0.662 176.821 176.117 0.070 0.000 1.001 125 I CA -0.751 60.580 61.300 0.052 0.000 1.193 125 I CB 1.828 39.865 38.000 0.061 0.000 1.345 125 I HN 0.190 nan 8.210 nan 0.000 0.461 126 E N 6.683 126.907 120.200 0.040 0.000 2.354 126 E HA 0.352 4.677 4.350 -0.042 0.000 0.269 126 E C -1.159 175.405 176.600 -0.060 0.000 1.036 126 E CA -0.515 55.890 56.400 0.008 0.000 0.876 126 E CB 0.976 30.664 29.700 -0.020 0.000 1.009 126 E HN 0.506 nan 8.360 nan 0.000 0.416 127 L N 6.622 127.754 121.223 -0.152 0.000 2.265 127 L HA 0.377 4.692 4.340 -0.042 0.000 0.289 127 L C -2.157 174.505 176.870 -0.348 0.000 1.033 127 L CA -2.333 52.291 54.840 -0.360 0.000 0.814 127 L CB 1.252 43.067 42.059 -0.407 0.000 1.203 127 L HN 0.418 nan 8.230 nan 0.000 0.423 128 P HA 0.046 nan 4.420 nan 0.000 0.265 128 P C -0.609 176.573 177.300 -0.197 0.000 1.193 128 P CA 0.073 63.015 63.100 -0.263 0.000 0.765 128 P CB 0.335 31.899 31.700 -0.226 0.000 0.823 129 D N 1.838 122.173 120.400 -0.108 0.000 2.708 129 D HA -0.201 4.414 4.640 -0.042 0.000 0.236 129 D C 0.029 176.293 176.300 -0.059 0.000 1.146 129 D CA 1.532 55.493 54.000 -0.064 0.000 0.662 129 D CB -1.954 38.824 40.800 -0.038 0.000 1.059 129 D HN 0.662 nan 8.370 nan 0.000 0.428 130 A N -0.619 122.150 122.820 -0.084 0.000 1.852 130 A HA -0.138 4.157 4.320 -0.042 0.000 0.247 130 A C -0.667 176.900 177.584 -0.029 0.000 1.259 130 A CA 0.855 52.848 52.037 -0.074 0.000 0.749 130 A CB -0.350 18.624 19.000 -0.042 0.000 1.176 130 A HN 0.343 nan 8.150 nan 0.000 0.290 131 P HA 0.042 nan 4.420 nan 0.000 0.261 131 P C 0.398 177.789 177.300 0.152 0.000 1.268 131 P CA 0.034 63.185 63.100 0.084 0.000 0.833 131 P CB 0.262 32.068 31.700 0.175 0.000 1.231 132 R N 0.302 120.817 120.500 0.024 0.000 2.590 132 R HA 0.186 4.501 4.340 -0.042 0.000 0.274 132 R C -0.039 176.390 176.300 0.216 0.000 1.061 132 R CA -0.361 55.773 56.100 0.056 0.000 1.081 132 R CB 0.130 30.360 30.300 -0.116 0.000 0.984 132 R HN 0.030 nan 8.270 nan 0.000 0.448 133 F N 4.500 124.502 119.950 0.088 0.000 2.413 133 F HA 0.213 4.714 4.527 -0.044 0.000 0.359 133 F C -0.510 175.294 175.800 0.007 0.000 1.122 133 F CA -1.191 56.873 58.000 0.107 0.000 1.160 133 F CB 0.235 39.373 39.000 0.231 0.000 1.146 133 F HN 0.278 nan 8.300 nan 0.000 0.514 134 L N 8.138 129.352 121.223 -0.015 0.000 2.295 134 L HA 0.528 4.843 4.340 -0.042 0.000 0.288 134 L C -0.273 176.249 176.870 -0.579 0.000 1.079 134 L CA -0.569 54.104 54.840 -0.279 0.000 0.830 134 L CB 0.734 42.756 42.059 -0.061 0.000 1.200 134 L HN 0.490 nan 8.230 nan 0.000 0.438 135 V N 2.320 121.799 119.914 -0.725 0.000 3.178 135 V HA 0.680 4.775 4.120 -0.042 0.000 0.302 135 V C 0.282 176.096 176.094 -0.467 0.000 1.262 135 V CA -0.444 61.404 62.300 -0.753 0.000 1.030 135 V CB 2.313 33.330 31.823 -1.343 0.000 1.074 135 V HN 0.699 nan 8.190 nan 0.000 0.438 136 G N 2.016 110.703 108.800 -0.189 0.000 2.368 136 G HA2 0.244 4.179 3.960 -0.042 0.000 0.233 136 G HA3 0.244 4.179 3.960 -0.042 0.000 0.233 136 G C 0.162 175.059 174.900 -0.005 0.000 1.267 136 G CA 0.571 45.786 45.100 0.191 0.000 0.873 136 G HN 1.052 nan 8.290 nan 0.000 0.539 137 T N 2.878 117.588 114.554 0.260 0.000 2.765 137 T HA 0.135 4.460 4.350 -0.042 0.000 0.284 137 T C -0.687 174.318 174.700 0.508 0.000 0.946 137 T CA 0.644 62.889 62.100 0.243 0.000 1.185 137 T CB -0.190 68.815 68.868 0.229 0.000 0.887 137 T HN 0.296 nan 8.240 nan 0.000 0.532 138 Y N 3.992 124.338 120.300 0.078 0.000 2.334 138 Y HA 0.334 4.860 4.550 -0.040 0.000 0.336 138 Y C -1.756 174.107 175.900 -0.062 0.000 0.960 138 Y CA -3.587 54.442 58.100 -0.117 0.000 1.164 138 Y CB 1.004 39.338 38.460 -0.209 0.000 1.155 138 Y HN 0.434 nan 8.280 nan 0.000 0.478 139 P HA -0.182 nan 4.420 nan 0.000 0.216 139 P C 0.334 177.372 177.300 -0.436 0.000 1.154 139 P CA 1.934 64.900 63.100 -0.223 0.000 0.865 139 P CB 0.102 31.613 31.700 -0.315 0.000 0.789 140 W N -2.016 119.369 121.300 0.142 0.000 3.314 140 W HA 0.224 4.859 4.660 -0.040 0.000 0.419 140 W C 1.327 177.827 176.519 -0.032 0.000 1.021 140 W CA -0.158 57.218 57.345 0.053 0.000 1.935 140 W CB -0.419 29.037 29.460 -0.007 0.000 1.008 140 W HN -0.090 nan 8.180 nan 0.000 0.803 141 M N -0.386 119.279 119.600 0.109 0.000 2.371 141 M HA 0.196 4.651 4.480 -0.042 0.000 0.246 141 M C -0.102 176.286 176.300 0.146 0.000 1.103 141 M CA 0.892 56.258 55.300 0.110 0.000 1.010 141 M CB -0.142 32.547 32.600 0.147 0.000 1.457 141 M HN -0.333 nan 8.290 nan 0.000 0.486 142 T N 0.149 114.754 114.554 0.084 0.000 3.293 142 T HA 0.471 4.796 4.350 -0.042 0.000 0.320 142 T C -0.683 174.044 174.700 0.045 0.000 0.995 142 T CA -0.436 61.722 62.100 0.098 0.000 1.041 142 T CB 1.976 70.892 68.868 0.081 0.000 1.058 142 T HN -0.024 nan 8.240 nan 0.000 0.453 143 S N 2.350 118.112 115.700 0.104 0.000 2.588 143 S HA 0.715 5.160 4.470 -0.042 0.000 0.275 143 S C -0.919 173.796 174.600 0.192 0.000 1.130 143 S CA -0.929 57.374 58.200 0.171 0.000 0.855 143 S CB 1.366 64.804 63.200 0.397 0.000 1.116 143 S HN 0.528 nan 8.310 nan 0.000 0.472 144 L N 2.131 123.495 121.223 0.235 0.000 2.322 144 L HA 0.513 4.828 4.340 -0.042 0.000 0.279 144 L C 0.760 177.796 176.870 0.276 0.000 1.036 144 L CA -0.738 54.245 54.840 0.238 0.000 0.807 144 L CB 1.578 43.764 42.059 0.212 0.000 1.226 144 L HN 0.810 nan 8.230 nan 0.000 0.433 145 T N -1.066 113.643 114.554 0.259 0.000 2.828 145 T HA 0.171 4.496 4.350 -0.042 0.000 0.290 145 T C -1.964 172.872 174.700 0.227 0.000 1.019 145 T CA -1.531 60.729 62.100 0.266 0.000 1.031 145 T CB 0.852 69.876 68.868 0.259 0.000 1.001 145 T HN 0.361 nan 8.240 nan 0.000 0.531 146 P HA -0.107 nan 4.420 nan 0.000 0.218 146 P C 1.028 178.407 177.300 0.132 0.000 1.148 146 P CA 1.101 64.295 63.100 0.156 0.000 0.822 146 P CB -0.091 31.692 31.700 0.139 0.000 0.784 147 D N -1.917 118.566 120.400 0.137 0.000 2.355 147 D HA 0.049 4.663 4.640 -0.042 0.000 0.218 147 D C 1.459 177.854 176.300 0.159 0.000 1.004 147 D CA 0.792 54.866 54.000 0.124 0.000 0.880 147 D CB -1.236 39.627 40.800 0.105 0.000 0.911 147 D HN 0.192 nan 8.370 nan 0.000 0.528 148 G N 0.745 109.663 108.800 0.198 0.000 2.166 148 G HA2 -0.391 3.543 3.960 -0.042 0.000 0.260 148 G HA3 -0.391 3.543 3.960 -0.042 0.000 0.260 148 G C 0.949 176.027 174.900 0.296 0.000 0.986 148 G CA 0.684 45.962 45.100 0.298 0.000 0.683 148 G HN 0.486 nan 8.290 nan 0.000 0.527 149 K N -0.615 119.899 120.400 0.189 0.000 2.361 149 K HA 0.158 4.453 4.320 -0.042 0.000 0.194 149 K C 0.470 177.140 176.600 0.118 0.000 1.032 149 K CA 0.869 57.229 56.287 0.120 0.000 1.048 149 K CB 0.576 33.131 32.500 0.092 0.000 0.842 149 K HN 0.345 nan 8.250 nan 0.000 0.526 150 T N 1.171 115.825 114.554 0.167 0.000 2.876 150 T HA 0.420 4.745 4.350 -0.042 0.000 0.289 150 T C -1.342 173.469 174.700 0.185 0.000 1.014 150 T CA -0.655 61.547 62.100 0.171 0.000 0.986 150 T CB 2.120 71.121 68.868 0.221 0.000 1.021 150 T HN 0.010 nan 8.240 nan 0.000 0.458 151 L N 3.783 125.103 121.223 0.162 0.000 2.341 151 L HA 0.714 5.029 4.340 -0.042 0.000 0.278 151 L C -1.611 175.342 176.870 0.138 0.000 1.005 151 L CA -0.878 54.064 54.840 0.170 0.000 0.818 151 L CB 0.785 42.954 42.059 0.184 0.000 1.259 151 L HN 0.571 nan 8.230 nan 0.000 0.418 152 L N 5.544 126.812 121.223 0.075 0.000 2.329 152 L HA 0.603 4.918 4.340 -0.042 0.000 0.279 152 L C -0.861 176.032 176.870 0.037 0.000 1.014 152 L CA -0.660 54.127 54.840 -0.088 0.000 0.814 152 L CB 1.584 43.450 42.059 -0.321 0.000 1.257 152 L HN 0.572 nan 8.230 nan 0.000 0.424 153 F N 0.876 120.798 119.950 -0.047 0.000 2.588 153 F HA 0.570 5.075 4.527 -0.037 0.000 0.314 153 F C -1.138 174.699 175.800 0.062 0.000 1.069 153 F CA -1.265 56.747 58.000 0.021 0.000 0.931 153 F CB 1.009 40.029 39.000 0.032 0.000 1.260 153 F HN 0.264 nan 8.300 nan 0.000 0.465 154 Y N 2.528 122.930 120.300 0.170 0.000 2.310 154 Y HA 0.416 4.941 4.550 -0.041 0.000 0.326 154 Y C -0.456 175.582 175.900 0.231 0.000 1.151 154 Y CA -0.420 57.740 58.100 0.099 0.000 1.195 154 Y CB 1.273 39.815 38.460 0.136 0.000 1.210 154 Y HN 0.854 nan 8.280 nan 0.000 0.483 155 Q N 5.703 125.090 119.800 -0.689 0.000 2.330 155 Q HA 0.225 4.540 4.340 -0.042 0.000 0.269 155 Q C -0.972 174.462 176.000 -0.943 0.000 1.022 155 Q CA -0.546 54.983 55.803 -0.457 0.000 0.796 155 Q CB 1.142 29.737 28.738 -0.237 0.000 1.271 155 Q HN 0.879 nan 8.270 nan 0.000 0.450 156 F N 2.330 121.829 119.950 -0.752 0.000 2.274 156 F HA 0.309 4.809 4.527 -0.044 0.000 0.288 156 F C 0.448 176.063 175.800 -0.308 0.000 1.069 156 F CA 0.370 57.966 58.000 -0.673 0.000 1.343 156 F CB 0.744 39.073 39.000 -1.119 0.000 1.089 156 F HN 0.465 nan 8.300 nan 0.000 0.517 157 S N 0.666 116.269 115.700 -0.162 0.000 2.568 157 S HA 0.425 4.870 4.470 -0.042 0.000 0.302 157 S C -1.804 172.740 174.600 -0.094 0.000 1.082 157 S CA -1.505 56.596 58.200 -0.166 0.000 1.009 157 S CB 1.401 64.631 63.200 0.050 0.000 1.069 157 S HN 0.103 nan 8.310 nan 0.000 0.500 158 P HA 0.277 nan 4.420 nan 0.000 0.241 158 P C -0.190 176.999 177.300 -0.186 0.000 1.191 158 P CA 0.225 63.254 63.100 -0.118 0.000 0.771 158 P CB 0.154 31.815 31.700 -0.065 0.000 0.929 159 A N 0.565 123.255 122.820 -0.216 0.000 2.594 159 A HA 0.635 4.930 4.320 -0.042 0.000 0.295 159 A C -3.035 174.376 177.584 -0.289 0.000 1.071 159 A CA -1.757 50.141 52.037 -0.232 0.000 0.685 159 A CB 1.040 19.952 19.000 -0.147 0.000 1.285 159 A HN -0.196 nan 8.150 nan 0.000 0.405 160 P HA 0.428 nan 4.420 nan 0.000 0.267 160 P C -0.376 176.767 177.300 -0.262 0.000 1.205 160 P CA 0.506 63.417 63.100 -0.316 0.000 0.765 160 P CB 1.173 32.766 31.700 -0.179 0.000 0.828 161 A N 3.059 125.653 122.820 -0.377 0.000 2.612 161 A HA 0.577 4.872 4.320 -0.042 0.000 0.293 161 A C -1.449 175.955 177.584 -0.301 0.000 1.075 161 A CA -0.573 51.314 52.037 -0.251 0.000 0.680 161 A CB 1.458 20.336 19.000 -0.203 0.000 1.279 161 A HN 0.263 nan 8.150 nan 0.000 0.411 162 V N 1.156 120.931 119.914 -0.231 0.000 2.409 162 V HA 0.649 4.743 4.120 -0.042 0.000 0.291 162 V C 0.833 176.619 176.094 -0.513 0.000 1.020 162 V CA -0.022 62.070 62.300 -0.346 0.000 0.848 162 V CB 1.621 33.284 31.823 -0.266 0.000 0.990 162 V HN 1.346 nan 8.190 nan 0.000 0.430 163 G N 3.500 111.714 108.800 -0.977 0.000 2.372 163 G HA2 0.515 4.450 3.960 -0.042 0.000 0.283 163 G HA3 0.515 4.450 3.960 -0.042 0.000 0.283 163 G C -0.708 173.840 174.900 -0.586 0.000 1.177 163 G CA -0.267 44.229 45.100 -1.006 0.000 0.842 163 G HN 0.553 nan 8.290 nan 0.000 0.503 164 V N 2.751 122.489 119.914 -0.294 0.000 2.357 164 V HA 0.354 4.448 4.120 -0.042 0.000 0.284 164 V C -0.147 175.912 176.094 -0.057 0.000 1.018 164 V CA -0.605 61.572 62.300 -0.204 0.000 0.841 164 V CB 1.396 33.074 31.823 -0.240 0.000 0.991 164 V HN 0.503 nan 8.190 nan 0.000 0.437 165 V N 3.626 123.605 119.914 0.108 0.000 2.448 165 V HA 0.382 4.477 4.120 -0.042 0.000 0.295 165 V C -0.336 175.821 176.094 0.104 0.000 1.025 165 V CA -0.609 61.797 62.300 0.176 0.000 0.859 165 V CB 1.984 33.976 31.823 0.283 0.000 0.988 165 V HN 0.888 nan 8.190 nan 0.000 0.431 166 D N 4.196 124.637 120.400 0.068 0.000 2.365 166 D HA 0.278 4.893 4.640 -0.042 0.000 0.237 166 D C 0.879 177.197 176.300 0.029 0.000 1.190 166 D CA -0.054 53.975 54.000 0.049 0.000 0.867 166 D CB 1.183 42.000 40.800 0.028 0.000 1.050 166 D HN 0.429 nan 8.370 nan 0.000 0.491 167 L N 2.804 124.033 121.223 0.011 0.000 2.156 167 L HA -0.036 4.279 4.340 -0.042 0.000 0.208 167 L C 2.188 179.007 176.870 -0.084 0.000 1.095 167 L CA 0.668 55.470 54.840 -0.063 0.000 0.770 167 L CB -0.155 41.824 42.059 -0.134 0.000 0.914 167 L HN 0.509 nan 8.230 nan 0.000 0.439 168 E N 0.652 120.825 120.200 -0.045 0.000 2.031 168 E HA -0.178 4.147 4.350 -0.042 0.000 0.193 168 E C 1.930 178.513 176.600 -0.028 0.000 0.994 168 E CA 1.298 57.676 56.400 -0.038 0.000 0.800 168 E CB -0.143 29.554 29.700 -0.006 0.000 0.752 168 E HN 0.380 nan 8.360 nan 0.000 0.447 169 G N -0.138 108.655 108.800 -0.011 0.000 3.088 169 G HA2 -0.049 3.886 3.960 -0.042 0.000 0.212 169 G HA3 -0.049 3.886 3.960 -0.042 0.000 0.212 169 G C -0.262 174.635 174.900 -0.005 0.000 1.173 169 G CA -0.075 45.022 45.100 -0.006 0.000 0.779 169 G HN 0.145 nan 8.290 nan 0.000 0.540 170 K N -0.804 119.587 120.400 -0.015 0.000 3.689 170 K HA -0.067 4.227 4.320 -0.042 0.000 0.276 170 K C 0.043 176.657 176.600 0.023 0.000 0.932 170 K CA 0.825 57.106 56.287 -0.010 0.000 0.758 170 K CB -1.810 30.674 32.500 -0.026 0.000 1.500 170 K HN 0.774 nan 8.250 nan 0.000 0.448 171 A N 0.459 123.308 122.820 0.048 0.000 2.604 171 A HA 0.676 4.971 4.320 -0.042 0.000 0.295 171 A C -1.322 176.344 177.584 0.138 0.000 1.067 171 A CA -0.974 51.115 52.037 0.087 0.000 0.683 171 A CB 0.827 19.861 19.000 0.057 0.000 1.281 171 A HN 0.306 nan 8.150 nan 0.000 0.407 172 F N 2.145 122.124 119.950 0.047 0.000 2.456 172 F HA 0.458 4.963 4.527 -0.037 0.000 0.358 172 F C 1.016 176.852 175.800 0.060 0.000 1.095 172 F CA -0.113 57.932 58.000 0.074 0.000 1.216 172 F CB 0.916 39.965 39.000 0.082 0.000 1.125 172 F HN 0.595 nan 8.300 nan 0.000 0.549 173 K N 5.361 125.318 120.400 -0.738 0.000 2.102 173 K HA 0.176 4.471 4.320 -0.042 0.000 0.206 173 K C -0.023 176.095 176.600 -0.803 0.000 1.031 173 K CA 0.592 56.539 56.287 -0.565 0.000 0.962 173 K CB 0.098 32.427 32.500 -0.285 0.000 0.811 173 K HN 0.808 nan 8.250 nan 0.000 0.453 174 R N -1.044 118.847 120.500 -1.016 0.000 2.780 174 R HA 0.364 4.679 4.340 -0.042 0.000 0.280 174 R C -1.150 174.964 176.300 -0.311 0.000 1.016 174 R CA -0.815 54.944 56.100 -0.568 0.000 0.854 174 R CB 0.441 30.600 30.300 -0.236 0.000 1.293 174 R HN -0.193 nan 8.270 nan 0.000 0.483 175 M N 1.730 121.308 119.600 -0.036 0.000 2.205 175 M HA 0.380 4.835 4.480 -0.042 0.000 0.344 175 M C -1.135 175.119 176.300 -0.077 0.000 1.085 175 M CA -1.089 54.200 55.300 -0.017 0.000 1.001 175 M CB 1.171 33.811 32.600 0.068 0.000 1.626 175 M HN 0.461 nan 8.290 nan 0.000 0.442 176 L N 3.709 124.858 121.223 -0.124 0.000 2.275 176 L HA 0.330 4.645 4.340 -0.042 0.000 0.288 176 L C 0.150 176.982 176.870 -0.065 0.000 1.046 176 L CA -0.062 54.728 54.840 -0.083 0.000 0.805 176 L CB 0.608 42.615 42.059 -0.086 0.000 1.193 176 L HN 0.498 nan 8.230 nan 0.000 0.426 177 D N 2.963 123.336 120.400 -0.045 0.000 2.348 177 D HA 0.388 5.002 4.640 -0.042 0.000 0.253 177 D C -0.047 176.233 176.300 -0.033 0.000 1.161 177 D CA 0.171 54.143 54.000 -0.047 0.000 0.876 177 D CB 1.817 42.594 40.800 -0.038 0.000 1.160 177 D HN 0.313 nan 8.370 nan 0.000 0.459 178 V N 0.361 120.256 119.914 -0.032 0.000 3.141 178 V HA 0.680 4.774 4.120 -0.042 0.000 0.312 178 V C -2.707 173.377 176.094 -0.016 0.000 1.157 178 V CA -2.141 60.153 62.300 -0.010 0.000 1.041 178 V CB 1.510 33.361 31.823 0.047 0.000 1.071 178 V HN 0.224 nan 8.190 nan 0.000 0.441 179 P HA 0.240 nan 4.420 nan 0.000 0.282 179 P C -0.767 176.524 177.300 -0.014 0.000 1.286 179 P CA -0.298 62.820 63.100 0.029 0.000 0.777 179 P CB 0.220 31.995 31.700 0.125 0.000 1.184 180 D N 0.300 120.697 120.400 -0.005 0.000 2.545 180 D HA 0.117 4.732 4.640 -0.042 0.000 0.227 180 D C -0.426 175.809 176.300 -0.108 0.000 1.150 180 D CA 0.467 54.432 54.000 -0.059 0.000 1.046 180 D CB -0.698 40.132 40.800 0.050 0.000 1.098 180 D HN 0.197 nan 8.370 nan 0.000 0.502 181 c N 1.409 119.818 118.600 -0.318 0.000 2.971 181 c HA 0.615 5.160 4.570 -0.042 0.000 0.310 181 c C -0.601 173.075 174.090 -0.689 0.000 1.285 181 c CA -0.938 55.246 56.329 -0.242 0.000 1.593 181 c CB 1.110 43.647 42.510 0.044 0.000 2.076 181 c HN 0.403 nan 8.230 nan 0.000 0.472 182 Y N -1.053 119.307 120.300 0.099 0.000 2.581 182 Y HA 0.655 5.179 4.550 -0.043 0.000 0.345 182 Y C -0.031 175.948 175.900 0.131 0.000 1.036 182 Y CA -0.356 57.664 58.100 -0.133 0.000 1.042 182 Y CB 0.655 39.122 38.460 0.012 0.000 1.289 182 Y HN 0.961 nan 8.280 nan 0.000 0.471 183 H N -0.199 118.815 119.070 -0.094 0.000 4.850 183 H HA -0.051 4.480 4.556 -0.041 0.000 0.264 183 H C -1.693 173.443 175.328 -0.319 0.000 0.536 183 H CA 0.202 56.157 56.048 -0.155 0.000 0.699 183 H CB -0.322 29.394 29.762 -0.076 0.000 0.876 183 H HN 0.638 nan 8.280 nan 0.000 0.309 184 I N 2.195 122.518 120.570 -0.412 0.000 2.500 184 I HA 0.270 4.414 4.170 -0.042 0.000 0.286 184 I C -0.848 175.004 176.117 -0.442 0.000 1.063 184 I CA -0.297 60.811 61.300 -0.320 0.000 1.062 184 I CB 0.968 38.827 38.000 -0.235 0.000 1.223 184 I HN 0.229 nan 8.210 nan 0.000 0.435 185 F N 6.764 126.792 119.950 0.129 0.000 2.359 185 F HA 0.459 4.962 4.527 -0.040 0.000 0.370 185 F C -2.452 173.424 175.800 0.127 0.000 1.077 185 F CA -2.748 55.122 58.000 -0.217 0.000 1.136 185 F CB 0.878 39.413 39.000 -0.775 0.000 1.387 185 F HN 0.151 nan 8.300 nan 0.000 0.468 186 P HA 0.174 nan 4.420 nan 0.000 0.276 186 P C 0.710 178.299 177.300 0.482 0.000 1.230 186 P CA 0.033 63.428 63.100 0.491 0.000 0.776 186 P CB 1.064 33.021 31.700 0.429 0.000 0.888 187 T N -0.360 114.450 114.554 0.427 0.000 2.959 187 T HA 0.613 4.938 4.350 -0.042 0.000 0.254 187 T C 0.424 175.269 174.700 0.241 0.000 1.003 187 T CA 0.002 62.303 62.100 0.336 0.000 0.950 187 T CB 0.255 69.331 68.868 0.345 0.000 1.090 187 T HN 0.454 nan 8.240 nan 0.000 0.503 188 A N 1.204 124.170 122.820 0.242 0.000 2.581 188 A HA 0.744 5.038 4.320 -0.042 0.000 0.290 188 A C -2.532 175.153 177.584 0.167 0.000 1.119 188 A CA -1.374 50.760 52.037 0.162 0.000 0.670 188 A CB 0.400 19.463 19.000 0.106 0.000 1.280 188 A HN -0.096 nan 8.150 nan 0.000 0.425 189 P HA -0.042 nan 4.420 nan 0.000 0.225 189 P C 0.037 177.323 177.300 -0.024 0.000 1.148 189 P CA 1.890 65.037 63.100 0.078 0.000 0.779 189 P CB 0.169 31.887 31.700 0.031 0.000 0.780 190 D N -3.833 116.478 120.400 -0.149 0.000 2.582 190 D HA 0.092 4.707 4.640 -0.042 0.000 0.246 190 D C -0.367 175.759 176.300 -0.290 0.000 1.334 190 D CA -0.046 53.568 54.000 -0.643 0.000 0.805 190 D CB -0.234 40.210 40.800 -0.594 0.000 1.087 190 D HN -0.111 nan 8.370 nan 0.000 0.499 191 T N 0.646 115.282 114.554 0.137 0.000 2.912 191 T HA 0.639 4.964 4.350 -0.042 0.000 0.299 191 T C -1.051 173.876 174.700 0.378 0.000 1.052 191 T CA -0.705 61.491 62.100 0.159 0.000 0.996 191 T CB 1.643 70.541 68.868 0.051 0.000 1.070 191 T HN 0.185 nan 8.240 nan 0.000 0.465 192 F N 0.380 120.428 119.950 0.165 0.000 2.678 192 F HA 0.850 5.353 4.527 -0.041 0.000 0.308 192 F C -2.304 173.538 175.800 0.069 0.000 1.118 192 F CA -1.821 56.308 58.000 0.216 0.000 0.959 192 F CB 0.747 39.870 39.000 0.203 0.000 1.305 192 F HN 0.395 nan 8.300 nan 0.000 0.443 193 F N 2.388 122.545 119.950 0.345 0.000 2.483 193 F HA 0.838 5.339 4.527 -0.042 0.000 0.329 193 F C 0.054 176.122 175.800 0.447 0.000 1.064 193 F CA -0.913 57.248 58.000 0.270 0.000 0.986 193 F CB 2.170 41.283 39.000 0.189 0.000 1.218 193 F HN 0.434 nan 8.300 nan 0.000 0.484 194 M N 1.108 121.038 119.600 0.550 0.000 2.631 194 M HA 0.315 4.770 4.480 -0.042 0.000 0.288 194 M C -1.213 175.458 176.300 0.620 0.000 1.260 194 M CA -0.760 54.852 55.300 0.520 0.000 0.842 194 M CB 2.843 35.644 32.600 0.336 0.000 1.743 194 M HN 0.575 nan 8.290 nan 0.000 0.461 195 H N 0.750 120.168 119.070 0.581 0.000 2.476 195 H HA 0.469 5.000 4.556 -0.042 0.000 0.328 195 H C -1.569 174.026 175.328 0.446 0.000 1.073 195 H CA -0.660 55.709 56.048 0.536 0.000 1.229 195 H CB 1.027 31.121 29.762 0.553 0.000 1.432 195 H HN 0.762 nan 8.280 nan 0.000 0.477 196 c N 4.746 123.345 118.600 -0.002 0.000 2.351 196 c HA 0.230 4.775 4.570 -0.042 0.000 0.359 196 c C 2.113 176.106 174.090 -0.161 0.000 1.193 196 c CA -0.780 55.552 56.329 0.005 0.000 2.270 196 c CB 1.141 43.747 42.510 0.160 0.000 2.369 196 c HN 0.974 nan 8.230 nan 0.000 0.553 197 R N 1.170 121.712 120.500 0.069 0.000 2.139 197 R HA -0.169 4.145 4.340 -0.042 0.000 0.243 197 R C 1.372 177.646 176.300 -0.043 0.000 1.145 197 R CA 2.410 58.544 56.100 0.057 0.000 0.976 197 R CB -0.275 30.122 30.300 0.162 0.000 0.866 197 R HN 0.936 nan 8.270 nan 0.000 0.449 198 D N -1.553 118.808 120.400 -0.065 0.000 2.363 198 D HA 0.021 4.636 4.640 -0.042 0.000 0.226 198 D C 1.075 177.237 176.300 -0.230 0.000 1.020 198 D CA 0.940 54.868 54.000 -0.120 0.000 0.892 198 D CB 0.102 40.834 40.800 -0.113 0.000 0.900 198 D HN 0.421 nan 8.370 nan 0.000 0.531 199 G N -0.225 108.399 108.800 -0.293 0.000 2.175 199 G HA2 -0.256 3.679 3.960 -0.042 0.000 0.244 199 G HA3 -0.256 3.679 3.960 -0.042 0.000 0.244 199 G C 0.359 175.041 174.900 -0.363 0.000 0.982 199 G CA 0.420 45.135 45.100 -0.642 0.000 0.641 199 G HN 0.842 nan 8.290 nan 0.000 0.527 200 S N -0.749 114.947 115.700 -0.007 0.000 2.730 200 S HA 0.870 5.315 4.470 -0.042 0.000 0.284 200 S C -0.334 174.571 174.600 0.509 0.000 1.153 200 S CA -0.876 57.487 58.200 0.273 0.000 0.995 200 S CB 2.498 65.842 63.200 0.240 0.000 1.058 200 S HN 0.806 nan 8.310 nan 0.000 0.552 201 L N 0.914 122.479 121.223 0.571 0.000 2.325 201 L HA 0.778 5.093 4.340 -0.042 0.000 0.278 201 L C -0.104 176.975 176.870 0.348 0.000 1.023 201 L CA -0.463 54.702 54.840 0.542 0.000 0.811 201 L CB 1.432 43.800 42.059 0.515 0.000 1.249 201 L HN 1.036 nan 8.230 nan 0.000 0.431 202 A N 4.048 126.994 122.820 0.210 0.000 2.318 202 A HA 0.604 4.899 4.320 -0.042 0.000 0.324 202 A C -0.705 176.720 177.584 -0.264 0.000 1.170 202 A CA -0.671 51.271 52.037 -0.157 0.000 0.810 202 A CB 0.694 19.535 19.000 -0.264 0.000 1.198 202 A HN 0.622 nan 8.150 nan 0.000 0.484 203 K N 2.413 122.514 120.400 -0.498 0.000 2.213 203 K HA 0.590 4.884 4.320 -0.042 0.000 0.270 203 K C -1.510 174.696 176.600 -0.657 0.000 1.002 203 K CA -0.318 55.421 56.287 -0.914 0.000 0.868 203 K CB 1.125 33.091 32.500 -0.889 0.000 1.093 203 K HN 0.422 nan 8.250 nan 0.000 0.454 204 V N 3.233 122.672 119.914 -0.792 0.000 2.407 204 V HA 0.530 4.624 4.120 -0.042 0.000 0.291 204 V C -0.589 175.188 176.094 -0.528 0.000 1.018 204 V CA -0.953 60.918 62.300 -0.714 0.000 0.842 204 V CB 1.283 32.444 31.823 -1.103 0.000 0.996 204 V HN 0.894 nan 8.190 nan 0.000 0.426 205 A N 5.963 128.633 122.820 -0.250 0.000 2.287 205 A HA 0.935 5.230 4.320 -0.042 0.000 0.317 205 A C -0.742 176.853 177.584 0.020 0.000 1.220 205 A CA -0.396 51.572 52.037 -0.115 0.000 0.835 205 A CB 0.542 19.457 19.000 -0.142 0.000 1.180 205 A HN 0.870 nan 8.150 nan 0.000 0.500 206 F N 1.216 121.114 119.950 -0.086 0.000 2.594 206 F HA 0.956 5.458 4.527 -0.042 0.000 0.335 206 F C 0.388 176.178 175.800 -0.017 0.000 1.058 206 F CA -1.126 56.852 58.000 -0.037 0.000 0.981 206 F CB 0.992 40.005 39.000 0.021 0.000 1.289 206 F HN 0.670 nan 8.300 nan 0.000 0.490 207 G N -0.739 108.115 108.800 0.091 0.000 3.042 207 G HA2 0.392 4.327 3.960 -0.042 0.000 0.278 207 G HA3 0.392 4.327 3.960 -0.042 0.000 0.278 207 G C -0.094 174.857 174.900 0.085 0.000 1.371 207 G CA -0.120 44.975 45.100 -0.007 0.000 1.009 207 G HN 0.911 nan 8.290 nan 0.000 0.523 208 T N -1.533 113.039 114.554 0.030 0.000 2.915 208 T HA -0.051 4.274 4.350 -0.042 0.000 0.269 208 T C 1.402 176.116 174.700 0.024 0.000 1.071 208 T CA 2.392 64.513 62.100 0.036 0.000 1.132 208 T CB -0.188 68.685 68.868 0.008 0.000 0.878 208 T HN 0.727 nan 8.240 nan 0.000 0.479 209 E N -1.617 118.595 120.200 0.019 0.000 2.671 209 E HA 0.261 4.585 4.350 -0.042 0.000 0.204 209 E C 0.755 177.362 176.600 0.011 0.000 0.940 209 E CA -0.368 56.038 56.400 0.009 0.000 1.328 209 E CB -0.230 29.470 29.700 0.000 0.000 1.214 209 E HN 0.306 nan 8.360 nan 0.000 0.624 210 G N 0.935 109.745 108.800 0.016 0.000 2.425 210 G HA2 0.385 4.320 3.960 -0.042 0.000 0.302 210 G HA3 0.385 4.320 3.960 -0.042 0.000 0.302 210 G C -0.072 174.839 174.900 0.019 0.000 1.159 210 G CA -0.338 44.768 45.100 0.011 0.000 0.865 210 G HN 0.002 nan 8.290 nan 0.000 0.515 211 T N 3.308 117.867 114.554 0.008 0.000 2.902 211 T HA 0.237 4.562 4.350 -0.042 0.000 0.301 211 T C -1.593 173.113 174.700 0.009 0.000 1.012 211 T CA -0.236 61.867 62.100 0.006 0.000 1.151 211 T CB 0.878 69.744 68.868 -0.004 0.000 0.946 211 T HN 0.464 nan 8.240 nan 0.000 0.542 212 P HA 0.122 nan 4.420 nan 0.000 0.271 212 P C -0.388 176.891 177.300 -0.035 0.000 1.216 212 P CA -0.351 62.757 63.100 0.013 0.000 0.776 212 P CB 0.720 32.432 31.700 0.019 0.000 0.881 213 E N 2.957 123.123 120.200 -0.056 0.000 2.152 213 E HA 0.319 4.643 4.350 -0.042 0.000 0.285 213 E C -0.768 175.754 176.600 -0.130 0.000 1.043 213 E CA -0.533 55.820 56.400 -0.078 0.000 0.839 213 E CB 0.211 29.865 29.700 -0.075 0.000 1.069 213 E HN 0.373 nan 8.360 nan 0.000 0.399 214 I N 4.207 124.702 120.570 -0.124 0.000 2.433 214 I HA 0.295 4.439 4.170 -0.042 0.000 0.292 214 I C -0.267 175.752 176.117 -0.162 0.000 1.001 214 I CA -0.683 60.506 61.300 -0.185 0.000 1.119 214 I CB 2.017 39.917 38.000 -0.167 0.000 1.289 214 I HN 0.517 nan 8.210 nan 0.000 0.438 215 T N 0.972 115.391 114.554 -0.226 0.000 2.912 215 T HA 0.487 4.811 4.350 -0.042 0.000 0.299 215 T C -0.693 173.891 174.700 -0.193 0.000 1.052 215 T CA -0.869 61.151 62.100 -0.134 0.000 0.996 215 T CB 1.592 70.415 68.868 -0.076 0.000 1.070 215 T HN 0.379 nan 8.240 nan 0.000 0.465 216 H N 1.668 120.748 119.070 0.017 0.000 2.479 216 H HA 0.531 5.062 4.556 -0.042 0.000 0.335 216 H C 0.879 176.273 175.328 0.111 0.000 1.142 216 H CA -0.335 55.753 56.048 0.067 0.000 1.234 216 H CB 2.045 31.840 29.762 0.056 0.000 1.503 216 H HN 0.961 nan 8.280 nan 0.000 0.510 217 T N -0.699 114.039 114.554 0.307 0.000 2.867 217 T HA 0.206 4.530 4.350 -0.042 0.000 0.286 217 T C 0.432 175.298 174.700 0.277 0.000 1.022 217 T CA -1.077 61.212 62.100 0.315 0.000 0.933 217 T CB 0.832 69.973 68.868 0.456 0.000 1.280 217 T HN 0.695 nan 8.240 nan 0.000 0.566 218 E N -0.030 120.323 120.200 0.255 0.000 2.371 218 E HA 0.419 4.743 4.350 -0.042 0.000 0.257 218 E C -0.706 175.935 176.600 0.069 0.000 1.134 218 E CA -1.066 55.401 56.400 0.112 0.000 0.919 218 E CB 0.504 30.238 29.700 0.057 0.000 1.025 218 E HN 0.363 nan 8.360 nan 0.000 0.438 219 V N 2.750 122.641 119.914 -0.037 0.000 2.521 219 V HA -0.056 4.039 4.120 -0.042 0.000 0.286 219 V C 0.279 176.237 176.094 -0.226 0.000 1.034 219 V CA 0.089 62.301 62.300 -0.147 0.000 1.045 219 V CB -0.451 31.238 31.823 -0.224 0.000 0.974 219 V HN 0.738 nan 8.190 nan 0.000 0.480 220 F N 3.187 122.853 119.950 -0.472 0.000 2.653 220 F HA 0.484 4.985 4.527 -0.043 0.000 0.304 220 F C 0.350 175.908 175.800 -0.404 0.000 1.092 220 F CA -0.624 57.023 58.000 -0.590 0.000 1.279 220 F CB -0.482 37.899 39.000 -1.032 0.000 1.044 220 F HN 0.671 nan 8.300 nan 0.000 0.564 221 H N -2.412 116.206 119.070 -0.754 0.000 3.085 221 H HA 0.707 5.238 4.556 -0.042 0.000 0.356 221 H C -3.445 171.629 175.328 -0.424 0.000 1.178 221 H CA -2.578 53.101 56.048 -0.614 0.000 1.214 221 H CB 0.707 29.917 29.762 -0.920 0.000 1.881 221 H HN -0.228 nan 8.280 nan 0.000 0.538 222 P HA 0.044 nan 4.420 nan 0.000 0.271 222 P C 0.699 177.887 177.300 -0.186 0.000 1.233 222 P CA -0.297 62.684 63.100 -0.198 0.000 0.789 222 P CB 0.933 32.542 31.700 -0.152 0.000 0.951 223 E N 0.436 120.526 120.200 -0.184 0.000 2.153 223 E HA -0.209 4.116 4.350 -0.042 0.000 0.194 223 E C 0.434 176.885 176.600 -0.247 0.000 0.988 223 E CA 1.499 57.811 56.400 -0.147 0.000 0.811 223 E CB -0.130 29.517 29.700 -0.088 0.000 0.746 223 E HN 0.589 nan 8.360 nan 0.000 0.466 224 D N -0.395 119.809 120.400 -0.328 0.000 2.325 224 D HA 0.008 4.623 4.640 -0.042 0.000 0.225 224 D C 0.008 175.758 176.300 -0.917 0.000 1.096 224 D CA 0.020 53.683 54.000 -0.562 0.000 0.844 224 D CB 0.021 40.678 40.800 -0.237 0.000 0.925 224 D HN -0.037 nan 8.370 nan 0.000 0.513 225 E N 0.430 120.164 120.200 -0.776 0.000 2.129 225 E HA 0.272 4.597 4.350 -0.042 0.000 0.268 225 E C -1.172 174.939 176.600 -0.814 0.000 0.900 225 E CA -0.837 55.176 56.400 -0.644 0.000 0.755 225 E CB 0.553 30.082 29.700 -0.286 0.000 1.117 225 E HN -0.035 nan 8.360 nan 0.000 0.410 226 F N 4.384 124.092 119.950 -0.403 0.000 2.391 226 F HA 0.295 4.797 4.527 -0.042 0.000 0.359 226 F C -0.230 175.240 175.800 -0.550 0.000 1.122 226 F CA -0.865 56.772 58.000 -0.605 0.000 1.120 226 F CB 0.494 38.843 39.000 -1.085 0.000 1.142 226 F HN 0.335 nan 8.300 nan 0.000 0.483 227 L N 5.064 126.066 121.223 -0.368 0.000 2.290 227 L HA 0.376 4.691 4.340 -0.042 0.000 0.284 227 L C 0.499 177.433 176.870 0.106 0.000 1.078 227 L CA -0.545 54.093 54.840 -0.337 0.000 0.815 227 L CB 0.438 41.793 42.059 -1.173 0.000 1.162 227 L HN 0.506 nan 8.230 nan 0.000 0.435 228 I N -0.055 120.741 120.570 0.378 0.000 3.112 228 I HA 0.065 4.210 4.170 -0.042 0.000 0.284 228 I C 0.929 177.269 176.117 0.372 0.000 1.227 228 I CA -0.050 61.499 61.300 0.415 0.000 1.369 228 I CB 0.438 38.656 38.000 0.364 0.000 1.376 228 I HN 0.538 nan 8.210 nan 0.000 0.608 229 N N 1.194 119.967 118.700 0.122 0.000 2.494 229 N HA -0.061 4.653 4.740 -0.042 0.000 0.182 229 N C -0.239 174.956 175.510 -0.525 0.000 1.076 229 N CA 0.895 53.781 53.050 -0.273 0.000 0.908 229 N CB -0.350 37.593 38.487 -0.908 0.000 0.967 229 N HN 0.660 nan 8.380 nan 0.000 0.449 230 H N 0.052 118.995 119.070 -0.211 0.000 2.317 230 H HA 0.282 4.812 4.556 -0.042 0.000 0.231 230 H C -2.148 173.089 175.328 -0.152 0.000 1.442 230 H CA -1.588 54.364 56.048 -0.160 0.000 1.336 230 H CB 0.670 30.322 29.762 -0.184 0.000 1.533 230 H HN 0.147 nan 8.280 nan 0.000 0.522 231 P HA 0.257 nan 4.420 nan 0.000 0.274 231 P C -0.351 176.856 177.300 -0.155 0.000 1.246 231 P CA -0.510 62.245 63.100 -0.574 0.000 0.795 231 P CB 1.407 32.079 31.700 -1.713 0.000 1.006 232 A N 1.544 124.302 122.820 -0.103 0.000 2.305 232 A HA 0.533 4.827 4.320 -0.042 0.000 0.322 232 A C -1.428 176.141 177.584 -0.026 0.000 1.187 232 A CA -0.390 51.705 52.037 0.095 0.000 0.825 232 A CB 0.321 19.420 19.000 0.165 0.000 1.164 232 A HN 0.574 nan 8.150 nan 0.000 0.498 233 Y N 2.007 122.234 120.300 -0.121 0.000 2.354 233 Y HA 0.547 5.071 4.550 -0.043 0.000 0.330 233 Y C -0.259 175.595 175.900 -0.077 0.000 1.011 233 Y CA -0.942 56.933 58.100 -0.376 0.000 1.099 233 Y CB 2.057 39.913 38.460 -1.007 0.000 1.179 233 Y HN 0.561 nan 8.280 nan 0.000 0.442 234 S N 5.750 121.165 115.700 -0.476 0.000 2.423 234 S HA 0.186 4.631 4.470 -0.042 0.000 0.317 234 S C 0.833 174.984 174.600 -0.749 0.000 1.065 234 S CA -0.410 57.583 58.200 -0.344 0.000 1.111 234 S CB 0.941 64.165 63.200 0.039 0.000 0.968 234 S HN 1.012 nan 8.310 nan 0.000 0.474 235 Q N 4.296 123.662 119.800 -0.723 0.000 2.084 235 Q HA -0.092 4.223 4.340 -0.042 0.000 0.202 235 Q C 1.619 177.490 176.000 -0.213 0.000 0.978 235 Q CA 1.564 57.038 55.803 -0.549 0.000 0.844 235 Q CB -0.001 28.650 28.738 -0.144 0.000 0.898 235 Q HN 0.712 nan 8.270 nan 0.000 0.426 236 K N -0.603 119.721 120.400 -0.127 0.000 2.147 236 K HA -0.108 4.187 4.320 -0.042 0.000 0.205 236 K C 1.703 178.273 176.600 -0.050 0.000 1.049 236 K CA 1.134 57.387 56.287 -0.056 0.000 0.936 236 K CB 0.009 32.487 32.500 -0.036 0.000 0.722 236 K HN 0.196 nan 8.250 nan 0.000 0.446 237 A N 0.054 122.836 122.820 -0.065 0.000 2.220 237 A HA 0.223 4.518 4.320 -0.042 0.000 0.211 237 A C 1.324 178.875 177.584 -0.055 0.000 1.176 237 A CA 0.650 52.674 52.037 -0.022 0.000 0.834 237 A CB -0.001 19.041 19.000 0.070 0.000 0.868 237 A HN 0.357 nan 8.150 nan 0.000 0.488 238 G N -0.520 108.212 108.800 -0.113 0.000 2.225 238 G HA2 -0.285 3.649 3.960 -0.042 0.000 0.267 238 G HA3 -0.285 3.649 3.960 -0.042 0.000 0.267 238 G C 0.207 175.060 174.900 -0.078 0.000 1.024 238 G CA 0.696 45.758 45.100 -0.063 0.000 0.784 238 G HN 0.716 nan 8.290 nan 0.000 0.507 239 R N -0.216 120.201 120.500 -0.139 0.000 2.338 239 R HA 0.715 5.030 4.340 -0.042 0.000 0.317 239 R C -0.315 175.865 176.300 -0.200 0.000 0.968 239 R CA -0.940 55.030 56.100 -0.218 0.000 0.849 239 R CB 0.705 30.796 30.300 -0.348 0.000 1.128 239 R HN 0.239 nan 8.270 nan 0.000 0.448 240 L N 5.603 126.681 121.223 -0.241 0.000 2.298 240 L HA 0.512 4.826 4.340 -0.042 0.000 0.284 240 L C -1.142 175.556 176.870 -0.287 0.000 1.013 240 L CA -0.989 53.658 54.840 -0.320 0.000 0.824 240 L CB 1.600 43.327 42.059 -0.553 0.000 1.221 240 L HN 0.445 nan 8.230 nan 0.000 0.418 241 V N 4.824 124.576 119.914 -0.270 0.000 2.328 241 V HA 0.303 4.398 4.120 -0.042 0.000 0.278 241 V C -0.785 175.281 176.094 -0.046 0.000 1.021 241 V CA -0.460 61.752 62.300 -0.148 0.000 0.838 241 V CB 1.455 33.181 31.823 -0.162 0.000 0.999 241 V HN 0.639 nan 8.190 nan 0.000 0.447 242 W N 8.453 129.715 121.300 -0.063 0.000 2.391 242 W HA 0.497 5.132 4.660 -0.042 0.000 0.312 242 W C -2.880 173.667 176.519 0.046 0.000 1.003 242 W CA -2.839 54.493 57.345 -0.023 0.000 1.375 242 W CB 2.162 31.591 29.460 -0.053 0.000 1.253 242 W HN 0.411 nan 8.180 nan 0.000 0.416 243 P HA 0.245 nan 4.420 nan 0.000 0.276 243 P C 0.164 177.624 177.300 0.268 0.000 1.244 243 P CA 0.329 63.583 63.100 0.256 0.000 0.801 243 P CB 1.315 33.136 31.700 0.202 0.000 1.006 244 T N -1.826 112.824 114.554 0.160 0.000 2.922 244 T HA 0.276 4.600 4.350 -0.042 0.000 0.281 244 T C 0.772 175.615 174.700 0.238 0.000 1.005 244 T CA -0.219 61.951 62.100 0.116 0.000 0.982 244 T CB 0.111 68.985 68.868 0.011 0.000 1.158 244 T HN 0.141 nan 8.240 nan 0.000 0.566 245 Y N 1.016 121.340 120.300 0.039 0.000 2.384 245 Y HA -0.022 4.503 4.550 -0.043 0.000 0.289 245 Y C 2.966 178.864 175.900 -0.004 0.000 1.152 245 Y CA 1.521 59.627 58.100 0.011 0.000 1.258 245 Y CB -1.252 37.184 38.460 -0.039 0.000 0.979 245 Y HN 0.906 nan 8.280 nan 0.000 0.549 246 T N -4.808 109.834 114.554 0.147 0.000 3.086 246 T HA 0.400 4.724 4.350 -0.042 0.000 0.250 246 T C 1.723 176.460 174.700 0.061 0.000 1.074 246 T CA 0.583 62.725 62.100 0.071 0.000 0.988 246 T CB 0.053 68.938 68.868 0.027 0.000 0.988 246 T HN 0.373 nan 8.240 nan 0.000 0.530 247 G N 1.452 110.298 108.800 0.076 0.000 2.176 247 G HA2 -0.242 3.693 3.960 -0.042 0.000 0.232 247 G HA3 -0.242 3.693 3.960 -0.042 0.000 0.232 247 G C -0.042 174.868 174.900 0.016 0.000 0.986 247 G CA 0.054 45.191 45.100 0.061 0.000 0.643 247 G HN 0.818 nan 8.290 nan 0.000 0.522 248 K N 0.673 121.064 120.400 -0.015 0.000 2.350 248 K HA 0.536 4.831 4.320 -0.042 0.000 0.279 248 K C 0.001 176.539 176.600 -0.104 0.000 1.027 248 K CA -0.309 55.925 56.287 -0.089 0.000 0.969 248 K CB 0.139 32.556 32.500 -0.138 0.000 0.954 248 K HN 0.252 nan 8.250 nan 0.000 0.474 249 I N 4.979 125.472 120.570 -0.128 0.000 2.362 249 I HA 0.171 4.315 4.170 -0.042 0.000 0.289 249 I C -0.162 175.880 176.117 -0.126 0.000 0.994 249 I CA -0.847 60.412 61.300 -0.069 0.000 1.158 249 I CB 1.229 39.226 38.000 -0.006 0.000 1.315 249 I HN 0.560 nan 8.210 nan 0.000 0.451 250 H N 6.284 125.409 119.070 0.092 0.000 2.489 250 H HA 0.418 4.949 4.556 -0.042 0.000 0.322 250 H C -0.710 174.666 175.328 0.080 0.000 1.091 250 H CA -0.297 55.822 56.048 0.119 0.000 1.291 250 H CB 1.608 31.502 29.762 0.219 0.000 1.436 250 H HN 0.513 nan 8.280 nan 0.000 0.480 251 Q N 2.664 122.548 119.800 0.140 0.000 2.353 251 Q HA 0.438 4.753 4.340 -0.042 0.000 0.268 251 Q C -0.839 175.134 176.000 -0.046 0.000 1.045 251 Q CA -0.945 54.858 55.803 -0.000 0.000 0.811 251 Q CB 2.416 31.120 28.738 -0.057 0.000 1.305 251 Q HN 0.434 nan 8.270 nan 0.000 0.447 252 I N 1.382 121.843 120.570 -0.181 0.000 2.466 252 I HA 0.191 4.335 4.170 -0.042 0.000 0.289 252 I C -0.755 175.152 176.117 -0.351 0.000 1.026 252 I CA -0.561 60.530 61.300 -0.349 0.000 1.078 252 I CB 1.875 39.566 38.000 -0.515 0.000 1.249 252 I HN 0.444 nan 8.210 nan 0.000 0.429 253 D N 5.975 126.166 120.400 -0.349 0.000 2.329 253 D HA 0.433 5.048 4.640 -0.042 0.000 0.232 253 D C 0.069 176.173 176.300 -0.326 0.000 1.088 253 D CA -0.129 53.710 54.000 -0.270 0.000 0.835 253 D CB 1.035 41.723 40.800 -0.187 0.000 1.078 253 D HN 0.494 nan 8.370 nan 0.000 0.495 254 L N 2.863 123.914 121.223 -0.288 0.000 2.766 254 L HA 0.097 4.412 4.340 -0.042 0.000 0.242 254 L C 2.091 178.878 176.870 -0.138 0.000 1.136 254 L CA -0.048 54.603 54.840 -0.316 0.000 0.933 254 L CB 0.009 41.814 42.059 -0.422 0.000 1.241 254 L HN 0.412 nan 8.230 nan 0.000 0.522 255 S N -0.179 115.462 115.700 -0.098 0.000 2.400 255 S HA -0.212 4.233 4.470 -0.042 0.000 0.232 255 S C 2.042 176.626 174.600 -0.026 0.000 1.025 255 S CA 1.511 59.685 58.200 -0.044 0.000 0.993 255 S CB -0.502 62.673 63.200 -0.042 0.000 0.808 255 S HN 0.537 nan 8.310 nan 0.000 0.478 256 S N 0.236 115.910 115.700 -0.043 0.000 2.603 256 S HA 0.438 4.883 4.470 -0.042 0.000 0.220 256 S C 1.635 176.238 174.600 0.004 0.000 0.967 256 S CA 0.596 58.783 58.200 -0.021 0.000 0.920 256 S CB -0.530 62.651 63.200 -0.033 0.000 0.773 256 S HN 1.506 nan 8.310 nan 0.000 0.529 257 G N 0.279 109.091 108.800 0.019 0.000 2.213 257 G HA2 -0.163 3.772 3.960 -0.042 0.000 0.236 257 G HA3 -0.163 3.772 3.960 -0.042 0.000 0.236 257 G C -0.374 174.615 174.900 0.148 0.000 0.991 257 G CA 0.180 45.332 45.100 0.088 0.000 0.629 257 G HN 0.567 nan 8.290 nan 0.000 0.517 258 D N 0.254 120.688 120.400 0.055 0.000 2.527 258 D HA 0.643 5.258 4.640 -0.042 0.000 0.233 258 D C 0.306 176.526 176.300 -0.133 0.000 1.063 258 D CA 0.358 54.403 54.000 0.075 0.000 0.880 258 D CB 1.689 42.514 40.800 0.040 0.000 1.457 258 D HN 0.601 nan 8.370 nan 0.000 0.475 259 A N 1.666 124.369 122.820 -0.194 0.000 2.409 259 A HA 0.266 4.561 4.320 -0.042 0.000 0.267 259 A C 0.176 177.431 177.584 -0.547 0.000 1.127 259 A CA 0.157 51.872 52.037 -0.536 0.000 0.795 259 A CB 0.303 18.937 19.000 -0.610 0.000 1.061 259 A HN 0.204 nan 8.150 nan 0.000 0.502 260 K N 3.686 123.735 120.400 -0.584 0.000 2.450 260 K HA 0.401 4.696 4.320 -0.042 0.000 0.257 260 K C -1.786 174.524 176.600 -0.483 0.000 0.953 260 K CA -0.441 55.608 56.287 -0.396 0.000 0.844 260 K CB 0.491 32.865 32.500 -0.211 0.000 1.103 260 K HN 0.477 nan 8.250 nan 0.000 0.429 261 F N 4.657 124.544 119.950 -0.105 0.000 2.421 261 F HA 0.240 4.741 4.527 -0.042 0.000 0.358 261 F C 0.642 176.411 175.800 -0.053 0.000 1.115 261 F CA -0.623 57.316 58.000 -0.102 0.000 1.160 261 F CB 0.452 39.409 39.000 -0.072 0.000 1.123 261 F HN 0.245 nan 8.300 nan 0.000 0.508 262 L N 5.604 126.882 121.223 0.092 0.000 2.456 262 L HA 0.422 4.737 4.340 -0.042 0.000 0.257 262 L C -1.811 175.110 176.870 0.085 0.000 1.162 262 L CA -1.914 52.958 54.840 0.053 0.000 0.808 262 L CB -0.302 41.758 42.059 0.001 0.000 1.136 262 L HN 0.393 nan 8.230 nan 0.000 0.466 263 P HA 0.190 nan 4.420 nan 0.000 0.271 263 P C -1.102 176.209 177.300 0.018 0.000 1.216 263 P CA -0.468 62.655 63.100 0.038 0.000 0.776 263 P CB 0.799 32.508 31.700 0.016 0.000 0.881 264 A N 3.042 125.862 122.820 -0.000 0.000 2.407 264 A HA 0.483 4.778 4.320 -0.042 0.000 0.248 264 A C 0.363 177.902 177.584 -0.075 0.000 1.082 264 A CA -0.272 51.720 52.037 -0.076 0.000 0.785 264 A CB 0.081 18.973 19.000 -0.180 0.000 1.020 264 A HN 0.514 nan 8.150 nan 0.000 0.489 265 V N -0.620 119.242 119.914 -0.087 0.000 2.876 265 V HA 0.673 4.768 4.120 -0.042 0.000 0.312 265 V C -0.611 175.438 176.094 -0.076 0.000 1.085 265 V CA -1.041 61.219 62.300 -0.067 0.000 0.945 265 V CB 1.977 33.771 31.823 -0.048 0.000 1.017 265 V HN 0.783 nan 8.190 nan 0.000 0.428 266 E N 2.248 122.409 120.200 -0.066 0.000 2.200 266 E HA 0.549 4.874 4.350 -0.042 0.000 0.283 266 E C 0.787 177.354 176.600 -0.056 0.000 1.015 266 E CA 0.164 56.528 56.400 -0.061 0.000 0.819 266 E CB 1.940 31.605 29.700 -0.058 0.000 1.081 266 E HN 0.943 nan 8.360 nan 0.000 0.397 267 A N 4.357 127.152 122.820 -0.042 0.000 2.021 267 A HA 0.076 4.371 4.320 -0.042 0.000 0.216 267 A C 0.892 178.437 177.584 -0.064 0.000 1.163 267 A CA 0.513 52.524 52.037 -0.043 0.000 0.676 267 A CB 0.167 19.162 19.000 -0.008 0.000 0.818 267 A HN 0.505 nan 8.150 nan 0.000 0.453 268 L N 0.871 122.060 121.223 -0.057 0.000 2.322 268 L HA 0.351 4.666 4.340 -0.042 0.000 0.279 268 L C 0.823 177.629 176.870 -0.108 0.000 1.036 268 L CA -0.745 54.041 54.840 -0.091 0.000 0.807 268 L CB 1.792 43.831 42.059 -0.033 0.000 1.226 268 L HN 0.310 nan 8.230 nan 0.000 0.433 269 T N -2.393 112.064 114.554 -0.160 0.000 2.766 269 T HA 0.085 4.410 4.350 -0.042 0.000 0.295 269 T C 0.997 175.635 174.700 -0.104 0.000 1.024 269 T CA -0.655 61.362 62.100 -0.138 0.000 1.018 269 T CB 0.994 69.758 68.868 -0.173 0.000 1.002 269 T HN 0.533 nan 8.240 nan 0.000 0.532 270 E N 0.846 120.998 120.200 -0.081 0.000 2.077 270 E HA -0.114 4.211 4.350 -0.042 0.000 0.193 270 E C 2.460 179.028 176.600 -0.052 0.000 0.989 270 E CA 1.582 57.949 56.400 -0.056 0.000 0.800 270 E CB -1.001 28.671 29.700 -0.047 0.000 0.746 270 E HN 0.836 nan 8.360 nan 0.000 0.452 271 A N 1.338 124.113 122.820 -0.075 0.000 1.930 271 A HA -0.195 4.099 4.320 -0.042 0.000 0.217 271 A C 2.042 179.584 177.584 -0.069 0.000 1.175 271 A CA 1.479 53.476 52.037 -0.068 0.000 0.627 271 A CB -0.379 18.568 19.000 -0.089 0.000 0.815 271 A HN 0.218 nan 8.150 nan 0.000 0.443 272 E N -0.428 119.676 120.200 -0.159 0.000 2.072 272 E HA -0.138 4.186 4.350 -0.042 0.000 0.191 272 E C 2.306 178.967 176.600 0.101 0.000 0.985 272 E CA 0.882 57.154 56.400 -0.214 0.000 0.801 272 E CB -0.170 29.187 29.700 -0.572 0.000 0.750 272 E HN 0.498 nan 8.360 nan 0.000 0.452 273 R N 0.551 121.074 120.500 0.038 0.000 2.096 273 R HA -0.054 4.260 4.340 -0.042 0.000 0.235 273 R C 2.338 178.680 176.300 0.069 0.000 1.127 273 R CA 1.066 57.208 56.100 0.069 0.000 0.968 273 R CB -0.296 30.016 30.300 0.020 0.000 0.861 273 R HN 0.104 nan 8.270 nan 0.000 0.440 274 A N 1.343 124.191 122.820 0.046 0.000 1.969 274 A HA -0.133 4.162 4.320 -0.042 0.000 0.218 274 A C 1.227 178.851 177.584 0.066 0.000 1.169 274 A CA 1.368 53.428 52.037 0.040 0.000 0.635 274 A CB -0.095 18.917 19.000 0.019 0.000 0.810 274 A HN 0.108 nan 8.150 nan 0.000 0.445 275 D N -0.961 119.513 120.400 0.124 0.000 2.319 275 D HA 0.286 4.901 4.640 -0.042 0.000 0.230 275 D C 1.184 177.567 176.300 0.138 0.000 1.094 275 D CA 0.988 55.084 54.000 0.159 0.000 0.856 275 D CB -0.066 40.889 40.800 0.259 0.000 0.915 275 D HN 0.562 nan 8.370 nan 0.000 0.517 276 G N 0.568 109.436 108.800 0.114 0.000 2.137 276 G HA2 -0.260 3.675 3.960 -0.042 0.000 0.237 276 G HA3 -0.260 3.675 3.960 -0.042 0.000 0.237 276 G C -0.267 174.627 174.900 -0.009 0.000 1.002 276 G CA -0.468 44.648 45.100 0.026 0.000 0.702 276 G HN 0.151 nan 8.290 nan 0.000 0.515 277 W N 0.121 121.388 121.300 -0.056 0.000 2.272 277 W HA 0.792 5.427 4.660 -0.042 0.000 0.318 277 W C 0.996 177.490 176.519 -0.041 0.000 1.255 277 W CA -0.309 56.999 57.345 -0.062 0.000 1.200 277 W CB 0.708 30.113 29.460 -0.091 0.000 1.170 277 W HN 0.217 nan 8.180 nan 0.000 0.549 278 R N 3.000 123.596 120.500 0.160 0.000 2.680 278 R HA 0.360 4.674 4.340 -0.042 0.000 0.269 278 R C -2.573 173.797 176.300 0.118 0.000 1.026 278 R CA -1.916 54.248 56.100 0.106 0.000 0.889 278 R CB 2.273 32.590 30.300 0.028 0.000 1.241 278 R HN 0.128 nan 8.270 nan 0.000 0.463 279 P HA 0.305 nan 4.420 nan 0.000 0.274 279 P C -0.662 176.700 177.300 0.104 0.000 1.246 279 P CA -0.229 62.949 63.100 0.130 0.000 0.795 279 P CB 1.149 32.931 31.700 0.137 0.000 1.006 280 G N -1.587 107.284 108.800 0.117 0.000 2.596 280 G HA2 0.573 4.508 3.960 -0.042 0.000 0.296 280 G HA3 0.573 4.508 3.960 -0.042 0.000 0.296 280 G C -0.788 174.184 174.900 0.120 0.000 1.513 280 G CA 0.090 45.252 45.100 0.103 0.000 0.851 280 G HN 0.821 nan 8.290 nan 0.000 0.548 281 G N -0.225 108.653 108.800 0.130 0.000 2.260 281 G HA2 0.138 4.073 3.960 -0.042 0.000 0.250 281 G HA3 0.138 4.073 3.960 -0.042 0.000 0.250 281 G C 0.225 175.259 174.900 0.223 0.000 1.340 281 G CA 0.335 45.534 45.100 0.164 0.000 1.056 281 G HN 1.043 nan 8.290 nan 0.000 0.471 282 W N 0.200 121.458 121.300 -0.069 0.000 3.695 282 W HA 0.320 4.954 4.660 -0.043 0.000 0.238 282 W C 0.665 176.935 176.519 -0.415 0.000 1.486 282 W CA 0.504 57.693 57.345 -0.260 0.000 2.366 282 W CB 0.181 29.522 29.460 -0.198 0.000 1.392 282 W HN 0.464 nan 8.180 nan 0.000 0.556 283 Q N 2.425 122.162 119.800 -0.106 0.000 2.641 283 Q HA -0.016 4.298 4.340 -0.042 0.000 0.225 283 Q C 0.873 176.921 176.000 0.080 0.000 1.309 283 Q CA 0.210 55.989 55.803 -0.040 0.000 0.935 283 Q CB 0.625 29.445 28.738 0.137 0.000 1.557 283 Q HN 0.388 nan 8.270 nan 0.000 0.563 284 Q N 0.139 119.983 119.800 0.072 0.000 2.378 284 Q HA 0.034 4.349 4.340 -0.042 0.000 0.205 284 Q C 0.361 176.456 176.000 0.159 0.000 0.954 284 Q CA 0.424 56.304 55.803 0.128 0.000 0.901 284 Q CB 0.676 29.493 28.738 0.130 0.000 0.981 284 Q HN 0.300 nan 8.270 nan 0.000 0.483 285 V N -0.438 119.575 119.914 0.166 0.000 2.876 285 V HA 0.806 4.901 4.120 -0.042 0.000 0.312 285 V C -1.752 174.476 176.094 0.224 0.000 1.085 285 V CA -0.715 61.701 62.300 0.193 0.000 0.945 285 V CB 1.942 33.863 31.823 0.164 0.000 1.017 285 V HN 0.073 nan 8.190 nan 0.000 0.428 286 A N 4.801 127.792 122.820 0.284 0.000 2.469 286 A HA 0.901 5.196 4.320 -0.042 0.000 0.299 286 A C -2.057 175.796 177.584 0.448 0.000 1.098 286 A CA -0.551 51.667 52.037 0.302 0.000 0.737 286 A CB 1.866 20.983 19.000 0.195 0.000 1.312 286 A HN 1.405 nan 8.150 nan 0.000 0.414 287 Y N 0.439 120.885 120.300 0.243 0.000 2.433 287 Y HA 0.567 5.091 4.550 -0.042 0.000 0.337 287 Y C -0.958 175.086 175.900 0.239 0.000 1.026 287 Y CA -0.610 57.640 58.100 0.251 0.000 1.037 287 Y CB 1.596 40.135 38.460 0.132 0.000 1.245 287 Y HN 0.893 nan 8.280 nan 0.000 0.443 288 H N 5.792 124.628 119.070 -0.389 0.000 2.556 288 H HA 0.380 4.911 4.556 -0.042 0.000 0.310 288 H C 1.148 176.013 175.328 -0.772 0.000 1.057 288 H CA -0.187 55.643 56.048 -0.363 0.000 1.264 288 H CB 1.013 30.755 29.762 -0.033 0.000 1.404 288 H HN 0.867 nan 8.280 nan 0.000 0.462 289 R N 3.700 123.729 120.500 -0.784 0.000 2.070 289 R HA -0.147 4.168 4.340 -0.042 0.000 0.232 289 R C 1.869 178.033 176.300 -0.227 0.000 1.138 289 R CA 1.720 57.536 56.100 -0.474 0.000 0.936 289 R CB -0.394 29.767 30.300 -0.232 0.000 0.839 289 R HN 0.709 nan 8.270 nan 0.000 0.429 290 A N 0.949 123.646 122.820 -0.206 0.000 1.883 290 A HA -0.135 4.160 4.320 -0.042 0.000 0.217 290 A C 2.166 179.833 177.584 0.139 0.000 1.186 290 A CA 1.477 53.531 52.037 0.028 0.000 0.624 290 A CB -0.520 18.541 19.000 0.101 0.000 0.822 290 A HN 0.401 nan 8.150 nan 0.000 0.444 291 L N -1.501 119.926 121.223 0.340 0.000 2.509 291 L HA 0.034 4.349 4.340 -0.042 0.000 0.222 291 L C 0.596 177.505 176.870 0.064 0.000 1.123 291 L CA 0.572 55.494 54.840 0.136 0.000 0.856 291 L CB -0.344 41.723 42.059 0.012 0.000 0.985 291 L HN 0.467 nan 8.230 nan 0.000 0.456 292 D N 1.386 121.795 120.400 0.014 0.000 2.705 292 D HA -0.202 4.413 4.640 -0.042 0.000 0.240 292 D C 0.082 176.441 176.300 0.099 0.000 1.137 292 D CA 0.645 54.674 54.000 0.047 0.000 0.677 292 D CB -0.290 40.580 40.800 0.117 0.000 1.049 292 D HN 0.297 nan 8.370 nan 0.000 0.427 293 R N 0.097 120.610 120.500 0.021 0.000 2.740 293 R HA 0.751 5.066 4.340 -0.042 0.000 0.282 293 R C -0.026 176.333 176.300 0.098 0.000 0.969 293 R CA -1.021 55.079 56.100 -0.001 0.000 0.918 293 R CB 1.523 31.734 30.300 -0.149 0.000 1.175 293 R HN 0.130 nan 8.270 nan 0.000 0.464 294 I N 2.315 122.875 120.570 -0.017 0.000 2.441 294 I HA 0.347 4.492 4.170 -0.042 0.000 0.295 294 I C -1.077 174.946 176.117 -0.156 0.000 0.994 294 I CA -0.862 60.503 61.300 0.109 0.000 1.144 294 I CB 1.272 39.345 38.000 0.122 0.000 1.314 294 I HN 0.406 nan 8.210 nan 0.000 0.445 295 Y N 6.101 126.478 120.300 0.129 0.000 2.364 295 Y HA 0.648 5.173 4.550 -0.042 0.000 0.340 295 Y C -0.561 175.405 175.900 0.110 0.000 0.975 295 Y CA -0.941 57.220 58.100 0.102 0.000 1.089 295 Y CB 1.731 40.266 38.460 0.124 0.000 1.192 295 Y HN 0.332 nan 8.280 nan 0.000 0.454 296 L N 3.801 125.146 121.223 0.202 0.000 2.410 296 L HA 0.561 4.875 4.340 -0.042 0.000 0.270 296 L C -1.440 175.540 176.870 0.183 0.000 0.983 296 L CA -0.628 54.317 54.840 0.175 0.000 0.822 296 L CB 1.671 43.803 42.059 0.121 0.000 1.285 296 L HN 0.654 nan 8.230 nan 0.000 0.409 297 L N 5.868 127.204 121.223 0.188 0.000 2.361 297 L HA 0.564 4.878 4.340 -0.042 0.000 0.278 297 L C -0.382 176.611 176.870 0.205 0.000 1.113 297 L CA -0.301 54.657 54.840 0.197 0.000 0.849 297 L CB 0.930 43.093 42.059 0.174 0.000 1.155 297 L HN 0.616 nan 8.230 nan 0.000 0.452 298 V N 0.398 120.472 119.914 0.267 0.000 3.181 298 V HA 0.788 4.882 4.120 -0.042 0.000 0.308 298 V C -1.115 175.197 176.094 0.363 0.000 1.214 298 V CA -0.684 61.795 62.300 0.298 0.000 1.053 298 V CB 2.456 34.480 31.823 0.336 0.000 1.069 298 V HN 0.699 nan 8.190 nan 0.000 0.441 299 D N -0.583 119.934 120.400 0.194 0.000 2.764 299 D HA 0.233 4.847 4.640 -0.042 0.000 0.293 299 D C -1.537 174.399 176.300 -0.606 0.000 1.287 299 D CA -0.469 53.407 54.000 -0.208 0.000 0.768 299 D CB 2.103 42.903 40.800 -0.000 0.000 1.288 299 D HN 0.802 nan 8.370 nan 0.000 0.426 300 Q N 1.056 120.269 119.800 -0.978 0.000 2.294 300 Q HA 0.524 4.838 4.340 -0.042 0.000 0.257 300 Q C -0.243 175.545 176.000 -0.354 0.000 0.955 300 Q CA -0.099 55.220 55.803 -0.806 0.000 0.936 300 Q CB 1.452 29.677 28.738 -0.855 0.000 1.188 300 Q HN 0.288 nan 8.270 nan 0.000 0.420 301 R N 0.084 120.452 120.500 -0.219 0.000 2.716 301 R HA 0.407 4.722 4.340 -0.042 0.000 0.271 301 R C -1.526 174.730 176.300 -0.074 0.000 1.028 301 R CA -1.057 54.974 56.100 -0.113 0.000 0.883 301 R CB 0.763 31.019 30.300 -0.072 0.000 1.250 301 R HN 0.415 nan 8.270 nan 0.000 0.465 302 D N 0.120 120.499 120.400 -0.035 0.000 2.357 302 D HA -0.029 4.586 4.640 -0.042 0.000 0.242 302 D C 0.862 177.134 176.300 -0.046 0.000 1.153 302 D CA -0.140 53.851 54.000 -0.015 0.000 0.918 302 D CB 1.171 41.996 40.800 0.042 0.000 1.181 302 D HN 0.667 nan 8.370 nan 0.000 0.435 303 E N 1.038 121.163 120.200 -0.125 0.000 2.265 303 E HA -0.172 4.153 4.350 -0.042 0.000 0.196 303 E C 0.540 176.883 176.600 -0.429 0.000 0.996 303 E CA 0.857 57.059 56.400 -0.330 0.000 0.832 303 E CB -0.218 29.177 29.700 -0.509 0.000 0.756 303 E HN 0.612 nan 8.360 nan 0.000 0.491 304 W N 0.743 122.103 121.300 0.101 0.000 3.015 304 W HA 0.320 4.955 4.660 -0.042 0.000 0.429 304 W C 0.544 177.135 176.519 0.120 0.000 0.976 304 W CA -0.921 56.526 57.345 0.170 0.000 2.086 304 W CB 0.808 30.342 29.460 0.124 0.000 1.125 304 W HN -0.177 nan 8.180 nan 0.000 0.721 305 R N 0.961 121.579 120.500 0.198 0.000 2.767 305 R HA 0.065 4.380 4.340 -0.042 0.000 0.377 305 R C 1.324 177.622 176.300 -0.004 0.000 1.151 305 R CA -0.037 56.097 56.100 0.057 0.000 1.046 305 R CB -0.511 29.814 30.300 0.040 0.000 1.404 305 R HN 0.479 nan 8.270 nan 0.000 0.580 306 H N -0.570 118.463 119.070 -0.062 0.000 2.545 306 H HA 0.063 4.593 4.556 -0.042 0.000 0.282 306 H C 0.347 175.670 175.328 -0.008 0.000 1.020 306 H CA 0.505 56.475 56.048 -0.131 0.000 1.243 306 H CB 0.294 29.795 29.762 -0.436 0.000 1.377 306 H HN 0.052 nan 8.280 nan 0.000 0.581 307 K N 1.542 121.826 120.400 -0.193 0.000 2.373 307 K HA 0.087 4.381 4.320 -0.042 0.000 0.202 307 K C 0.411 177.046 176.600 0.058 0.000 1.025 307 K CA 0.231 56.525 56.287 0.010 0.000 1.115 307 K CB 0.873 33.398 32.500 0.041 0.000 0.858 307 K HN 0.332 nan 8.250 nan 0.000 0.525 308 T N -1.134 113.434 114.554 0.024 0.000 2.849 308 T HA 0.510 4.835 4.350 -0.042 0.000 0.284 308 T C 0.544 175.281 174.700 0.061 0.000 1.004 308 T CA -0.958 61.164 62.100 0.036 0.000 1.021 308 T CB 1.565 70.444 68.868 0.018 0.000 1.013 308 T HN 0.098 nan 8.240 nan 0.000 0.527 309 A N 1.755 124.610 122.820 0.058 0.000 2.448 309 A HA 0.539 4.834 4.320 -0.042 0.000 0.239 309 A C 0.527 178.155 177.584 0.073 0.000 1.080 309 A CA -0.525 51.555 52.037 0.072 0.000 0.779 309 A CB -0.209 18.828 19.000 0.062 0.000 1.026 309 A HN 0.853 nan 8.150 nan 0.000 0.499 310 S N -0.532 115.224 115.700 0.094 0.000 2.566 310 S HA 0.533 4.978 4.470 -0.042 0.000 0.298 310 S C 0.541 175.201 174.600 0.098 0.000 1.083 310 S CA -0.699 57.573 58.200 0.121 0.000 0.978 310 S CB 1.766 65.065 63.200 0.166 0.000 1.073 310 S HN 0.643 nan 8.310 nan 0.000 0.491 311 R N 0.048 120.613 120.500 0.110 0.000 2.397 311 R HA 0.326 4.641 4.340 -0.042 0.000 0.241 311 R C -0.969 175.108 176.300 -0.371 0.000 0.914 311 R CA 0.327 56.337 56.100 -0.150 0.000 1.071 311 R CB 0.282 30.403 30.300 -0.299 0.000 1.116 311 R HN 0.413 nan 8.270 nan 0.000 0.524 312 F N -0.892 119.140 119.950 0.137 0.000 2.603 312 F HA 0.512 5.014 4.527 -0.042 0.000 0.317 312 F C -0.276 175.623 175.800 0.165 0.000 1.066 312 F CA -1.333 56.777 58.000 0.183 0.000 0.941 312 F CB 1.749 40.935 39.000 0.310 0.000 1.291 312 F HN -0.449 nan 8.300 nan 0.000 0.472 313 V N 2.440 122.558 119.914 0.339 0.000 2.623 313 V HA 0.580 4.675 4.120 -0.042 0.000 0.304 313 V C -0.948 175.197 176.094 0.085 0.000 1.054 313 V CA -0.925 61.518 62.300 0.239 0.000 0.882 313 V CB 1.998 33.994 31.823 0.288 0.000 1.002 313 V HN 0.654 nan 8.190 nan 0.000 0.424 314 V N 3.461 123.391 119.914 0.027 0.000 2.547 314 V HA 0.855 4.949 4.120 -0.042 0.000 0.299 314 V C -0.436 175.550 176.094 -0.180 0.000 1.040 314 V CA -0.649 61.572 62.300 -0.131 0.000 0.913 314 V CB 1.692 33.450 31.823 -0.110 0.000 0.992 314 V HN 0.490 nan 8.190 nan 0.000 0.449 315 V N 5.988 125.706 119.914 -0.327 0.000 2.448 315 V HA 0.679 4.774 4.120 -0.042 0.000 0.295 315 V C -0.105 175.804 176.094 -0.308 0.000 1.025 315 V CA -0.406 61.646 62.300 -0.414 0.000 0.859 315 V CB 1.183 32.694 31.823 -0.521 0.000 0.988 315 V HN 1.046 nan 8.190 nan 0.000 0.431 316 L N 0.502 121.565 121.223 -0.266 0.000 2.376 316 L HA 0.789 5.104 4.340 -0.042 0.000 0.258 316 L C -0.609 176.183 176.870 -0.129 0.000 1.013 316 L CA -0.760 53.979 54.840 -0.168 0.000 0.822 316 L CB 2.161 44.151 42.059 -0.115 0.000 1.388 316 L HN 0.458 nan 8.230 nan 0.000 0.413 317 D N 1.029 121.378 120.400 -0.085 0.000 2.348 317 D HA 0.283 4.898 4.640 -0.042 0.000 0.253 317 D C 0.839 177.135 176.300 -0.007 0.000 1.161 317 D CA 0.392 54.367 54.000 -0.042 0.000 0.876 317 D CB 2.267 43.046 40.800 -0.036 0.000 1.160 317 D HN 0.789 nan 8.370 nan 0.000 0.459 318 A N 4.903 127.751 122.820 0.046 0.000 2.067 318 A HA -0.154 4.141 4.320 -0.042 0.000 0.219 318 A C 1.923 179.526 177.584 0.033 0.000 1.158 318 A CA 1.123 53.200 52.037 0.068 0.000 0.661 318 A CB -0.034 19.076 19.000 0.185 0.000 0.801 318 A HN 0.645 nan 8.150 nan 0.000 0.452 319 K N -0.770 119.647 120.400 0.028 0.000 2.044 319 K HA -0.052 4.242 4.320 -0.042 0.000 0.204 319 K C 2.074 178.673 176.600 -0.002 0.000 1.045 319 K CA 1.698 57.993 56.287 0.014 0.000 0.951 319 K CB -0.304 32.205 32.500 0.015 0.000 0.738 319 K HN 0.603 nan 8.250 nan 0.000 0.443 320 T N -3.149 111.400 114.554 -0.009 0.000 3.037 320 T HA 0.208 4.533 4.350 -0.042 0.000 0.252 320 T C 1.473 176.157 174.700 -0.027 0.000 1.073 320 T CA 0.513 62.603 62.100 -0.018 0.000 1.091 320 T CB 0.588 69.444 68.868 -0.021 0.000 0.935 320 T HN 0.371 nan 8.240 nan 0.000 0.488 321 G N 1.429 110.211 108.800 -0.031 0.000 2.157 321 G HA2 -0.263 3.672 3.960 -0.042 0.000 0.248 321 G HA3 -0.263 3.672 3.960 -0.042 0.000 0.248 321 G C -0.177 174.690 174.900 -0.056 0.000 0.979 321 G CA 0.211 45.285 45.100 -0.043 0.000 0.650 321 G HN 0.849 nan 8.290 nan 0.000 0.529 322 E N 0.422 120.589 120.200 -0.055 0.000 2.366 322 E HA 0.334 4.659 4.350 -0.042 0.000 0.266 322 E C 0.855 177.403 176.600 -0.088 0.000 1.015 322 E CA -0.677 55.684 56.400 -0.065 0.000 0.906 322 E CB 0.313 29.980 29.700 -0.055 0.000 0.979 322 E HN 0.304 nan 8.360 nan 0.000 0.443 323 R N 4.184 124.625 120.500 -0.099 0.000 2.370 323 R HA 0.017 4.331 4.340 -0.042 0.000 0.309 323 R C -0.019 176.202 176.300 -0.131 0.000 1.059 323 R CA 0.135 56.159 56.100 -0.128 0.000 0.981 323 R CB 0.211 30.430 30.300 -0.136 0.000 0.972 323 R HN 0.570 nan 8.270 nan 0.000 0.437 324 L N 3.177 124.303 121.223 -0.161 0.000 2.316 324 L HA 0.507 4.822 4.340 -0.042 0.000 0.207 324 L C 0.305 177.066 176.870 -0.182 0.000 1.070 324 L CA 1.452 56.200 54.840 -0.152 0.000 0.820 324 L CB -0.462 41.501 42.059 -0.159 0.000 0.992 324 L HN 0.861 nan 8.230 nan 0.000 0.466 325 A N -1.018 121.633 122.820 -0.282 0.000 2.586 325 A HA 0.601 4.896 4.320 -0.042 0.000 0.291 325 A C -1.147 176.140 177.584 -0.495 0.000 1.062 325 A CA -0.640 51.168 52.037 -0.382 0.000 0.666 325 A CB 1.127 19.816 19.000 -0.517 0.000 1.281 325 A HN -0.099 nan 8.150 nan 0.000 0.421 326 K N 1.162 121.297 120.400 -0.442 0.000 2.637 326 K HA 0.610 4.904 4.320 -0.042 0.000 0.248 326 K C -1.953 174.589 176.600 -0.096 0.000 0.971 326 K CA -0.367 55.750 56.287 -0.284 0.000 0.858 326 K CB 0.646 33.049 32.500 -0.161 0.000 1.170 326 K HN 0.449 nan 8.250 nan 0.000 0.443 327 F N 2.071 122.093 119.950 0.121 0.000 2.404 327 F HA 0.332 4.834 4.527 -0.042 0.000 0.339 327 F C 0.449 176.311 175.800 0.104 0.000 1.105 327 F CA -0.854 57.202 58.000 0.093 0.000 1.087 327 F CB 1.373 40.394 39.000 0.035 0.000 1.143 327 F HN 0.372 nan 8.300 nan 0.000 0.491 328 E N 3.663 123.997 120.200 0.222 0.000 2.089 328 E HA 0.160 4.485 4.350 -0.042 0.000 0.284 328 E C 0.520 177.025 176.600 -0.159 0.000 1.023 328 E CA -0.323 56.002 56.400 -0.124 0.000 0.819 328 E CB 0.950 30.612 29.700 -0.063 0.000 1.076 328 E HN 0.508 nan 8.360 nan 0.000 0.396 329 M N 1.070 120.513 119.600 -0.261 0.000 2.319 329 M HA 0.012 4.467 4.480 -0.042 0.000 0.265 329 M C 1.563 177.727 176.300 -0.227 0.000 1.068 329 M CA 1.060 56.239 55.300 -0.201 0.000 1.118 329 M CB -0.920 31.569 32.600 -0.186 0.000 1.395 329 M HN 0.881 nan 8.290 nan 0.000 0.435 330 G N 0.364 108.947 108.800 -0.363 0.000 2.184 330 G HA2 -0.254 3.680 3.960 -0.042 0.000 0.264 330 G HA3 -0.254 3.680 3.960 -0.042 0.000 0.264 330 G C -0.010 174.396 174.900 -0.823 0.000 0.975 330 G CA 0.787 45.575 45.100 -0.520 0.000 0.642 330 G HN 0.571 nan 8.290 nan 0.000 0.536 331 H N -1.161 117.749 119.070 -0.268 0.000 2.990 331 H HA 0.541 5.072 4.556 -0.042 0.000 0.343 331 H C -0.938 174.300 175.328 -0.149 0.000 1.270 331 H CA -1.013 54.880 56.048 -0.258 0.000 1.118 331 H CB 0.886 30.328 29.762 -0.532 0.000 1.861 331 H HN 0.025 nan 8.280 nan 0.000 0.544 332 E N 2.027 122.272 120.200 0.075 0.000 2.003 332 E HA 0.122 4.447 4.350 -0.042 0.000 0.279 332 E C -0.260 176.394 176.600 0.090 0.000 1.132 332 E CA -0.074 56.361 56.400 0.058 0.000 0.888 332 E CB 0.343 30.078 29.700 0.059 0.000 1.056 332 E HN 0.263 nan 8.360 nan 0.000 0.399 333 I N 2.692 123.311 120.570 0.082 0.000 2.359 333 I HA 0.131 4.276 4.170 -0.042 0.000 0.294 333 I C 1.144 177.328 176.117 0.113 0.000 0.987 333 I CA -0.258 61.109 61.300 0.111 0.000 1.225 333 I CB 1.230 39.293 38.000 0.105 0.000 1.366 333 I HN 0.341 nan 8.210 nan 0.000 0.466 334 D N 2.931 123.401 120.400 0.117 0.000 2.379 334 D HA 0.079 4.694 4.640 -0.042 0.000 0.218 334 D C 0.060 176.460 176.300 0.166 0.000 1.006 334 D CA 0.783 54.860 54.000 0.128 0.000 0.893 334 D CB 1.004 41.856 40.800 0.088 0.000 1.019 334 D HN 0.412 nan 8.370 nan 0.000 0.503 335 S N 0.085 115.879 115.700 0.156 0.000 2.546 335 S HA 0.604 5.048 4.470 -0.042 0.000 0.274 335 S C -0.334 174.365 174.600 0.165 0.000 1.121 335 S CA -0.792 57.511 58.200 0.172 0.000 0.887 335 S CB 2.537 65.854 63.200 0.195 0.000 1.094 335 S HN 0.175 nan 8.310 nan 0.000 0.474 336 I N -0.038 120.633 120.570 0.169 0.000 2.934 336 I HA 0.824 4.969 4.170 -0.042 0.000 0.306 336 I C -0.922 175.301 176.117 0.177 0.000 1.110 336 I CA -0.635 60.767 61.300 0.169 0.000 1.019 336 I CB 2.351 40.442 38.000 0.152 0.000 1.227 336 I HN 0.518 nan 8.210 nan 0.000 0.434 337 N N 1.267 120.077 118.700 0.183 0.000 3.185 337 N HA 0.675 5.389 4.740 -0.042 0.000 0.238 337 N C -1.779 173.823 175.510 0.153 0.000 1.451 337 N CA -0.267 52.897 53.050 0.189 0.000 0.888 337 N CB 2.640 41.267 38.487 0.234 0.000 1.413 337 N HN 0.800 nan 8.380 nan 0.000 0.511 338 V N -1.157 118.820 119.914 0.104 0.000 3.078 338 V HA 0.795 4.890 4.120 -0.042 0.000 0.311 338 V C 0.257 176.427 176.094 0.127 0.000 1.138 338 V CA -0.853 61.434 62.300 -0.021 0.000 1.007 338 V CB 1.154 32.852 31.823 -0.208 0.000 1.045 338 V HN 0.754 nan 8.190 nan 0.000 0.432 339 S N 1.771 117.516 115.700 0.075 0.000 2.592 339 S HA 0.354 4.799 4.470 -0.042 0.000 0.271 339 S C 0.257 174.933 174.600 0.127 0.000 1.326 339 S CA -0.541 57.755 58.200 0.159 0.000 1.024 339 S CB 1.209 64.483 63.200 0.124 0.000 0.921 339 S HN 0.799 nan 8.310 nan 0.000 0.527 340 Q N 1.158 120.993 119.800 0.059 0.000 2.222 340 Q HA 0.145 4.459 4.340 -0.042 0.000 0.206 340 Q C -0.293 175.707 176.000 0.000 0.000 0.877 340 Q CA -0.040 55.706 55.803 -0.095 0.000 0.958 340 Q CB -0.401 28.248 28.738 -0.149 0.000 1.075 340 Q HN 0.859 nan 8.270 nan 0.000 0.483 341 D N -0.167 120.306 120.400 0.121 0.000 2.433 341 D HA -0.062 4.553 4.640 -0.042 0.000 0.255 341 D C 1.201 177.608 176.300 0.179 0.000 1.226 341 D CA -0.343 53.721 54.000 0.107 0.000 1.015 341 D CB 0.545 41.387 40.800 0.070 0.000 1.091 341 D HN 0.111 nan 8.370 nan 0.000 0.527 342 E N -0.593 119.671 120.200 0.106 0.000 2.106 342 E HA -0.170 4.155 4.350 -0.042 0.000 0.192 342 E C 0.079 176.695 176.600 0.027 0.000 0.984 342 E CA 0.651 57.105 56.400 0.091 0.000 0.806 342 E CB -0.061 29.672 29.700 0.053 0.000 0.750 342 E HN 0.066 nan 8.360 nan 0.000 0.458 343 K N 2.567 122.975 120.400 0.012 0.000 2.459 343 K HA 0.303 4.598 4.320 -0.042 0.000 0.218 343 K C -2.404 174.175 176.600 -0.035 0.000 1.067 343 K CA -2.423 53.849 56.287 -0.025 0.000 1.045 343 K CB 1.256 33.745 32.500 -0.017 0.000 1.623 343 K HN 0.236 nan 8.250 nan 0.000 0.509 344 P HA 0.036 nan 4.420 nan 0.000 0.268 344 P C -0.317 176.899 177.300 -0.139 0.000 1.208 344 P CA -0.539 62.520 63.100 -0.068 0.000 0.777 344 P CB 0.832 32.463 31.700 -0.115 0.000 0.875 345 L N 2.393 123.484 121.223 -0.221 0.000 2.334 345 L HA 0.404 4.719 4.340 -0.042 0.000 0.275 345 L C 0.241 176.799 176.870 -0.519 0.000 1.036 345 L CA -0.573 54.044 54.840 -0.372 0.000 0.807 345 L CB 0.918 42.670 42.059 -0.512 0.000 1.231 345 L HN 0.340 nan 8.230 nan 0.000 0.438 346 L N 3.553 124.532 121.223 -0.407 0.000 2.280 346 L HA 0.421 4.736 4.340 -0.042 0.000 0.287 346 L C -1.304 175.424 176.870 -0.236 0.000 1.023 346 L CA -0.635 54.016 54.840 -0.316 0.000 0.819 346 L CB 0.767 42.736 42.059 -0.150 0.000 1.212 346 L HN 0.469 nan 8.230 nan 0.000 0.420 347 Y N 3.503 123.821 120.300 0.030 0.000 2.327 347 Y HA 0.500 5.025 4.550 -0.041 0.000 0.336 347 Y C 0.518 176.475 175.900 0.094 0.000 1.035 347 Y CA -0.676 57.468 58.100 0.072 0.000 1.165 347 Y CB 1.589 40.077 38.460 0.047 0.000 1.181 347 Y HN 0.581 nan 8.280 nan 0.000 0.494 348 A N 4.831 127.836 122.820 0.309 0.000 2.363 348 A HA 0.588 4.883 4.320 -0.042 0.000 0.296 348 A C -1.542 176.203 177.584 0.268 0.000 1.237 348 A CA -0.631 51.555 52.037 0.249 0.000 0.773 348 A CB 0.339 19.461 19.000 0.203 0.000 1.153 348 A HN 0.686 nan 8.150 nan 0.000 0.473 349 L N 2.862 124.194 121.223 0.182 0.000 2.275 349 L HA 0.674 4.989 4.340 -0.042 0.000 0.288 349 L C 0.277 177.218 176.870 0.118 0.000 1.046 349 L CA 0.219 55.125 54.840 0.110 0.000 0.805 349 L CB 1.745 43.837 42.059 0.054 0.000 1.193 349 L HN 0.499 nan 8.230 nan 0.000 0.426 350 S N 2.563 118.327 115.700 0.107 0.000 2.448 350 S HA 0.309 4.753 4.470 -0.042 0.000 0.320 350 S C 0.963 175.573 174.600 0.017 0.000 1.071 350 S CA -0.304 57.961 58.200 0.108 0.000 1.113 350 S CB 0.826 64.157 63.200 0.218 0.000 0.972 350 S HN 0.856 nan 8.310 nan 0.000 0.465 351 T N 4.484 119.037 114.554 -0.002 0.000 2.746 351 T HA -0.037 4.288 4.350 -0.042 0.000 0.267 351 T C 1.994 176.689 174.700 -0.009 0.000 1.039 351 T CA 1.644 63.716 62.100 -0.048 0.000 1.142 351 T CB -0.631 68.191 68.868 -0.077 0.000 0.866 351 T HN 0.769 nan 8.240 nan 0.000 0.444 352 G N 1.330 110.143 108.800 0.023 0.000 2.408 352 G HA2 -0.158 3.777 3.960 -0.042 0.000 0.217 352 G HA3 -0.158 3.777 3.960 -0.042 0.000 0.217 352 G C 1.175 176.089 174.900 0.024 0.000 1.150 352 G CA 0.655 45.775 45.100 0.034 0.000 0.776 352 G HN 0.387 nan 8.290 nan 0.000 0.542 353 D N 0.324 120.740 120.400 0.026 0.000 2.348 353 D HA 0.072 4.686 4.640 -0.042 0.000 0.211 353 D C 0.830 177.088 176.300 -0.070 0.000 0.998 353 D CA 0.144 54.149 54.000 0.007 0.000 0.873 353 D CB 0.052 40.894 40.800 0.070 0.000 0.925 353 D HN 0.240 nan 8.370 nan 0.000 0.524 354 K N -0.255 120.092 120.400 -0.089 0.000 3.077 354 K HA -0.137 4.158 4.320 -0.042 0.000 0.264 354 K C -0.642 175.810 176.600 -0.246 0.000 1.008 354 K CA 0.623 56.813 56.287 -0.162 0.000 0.740 354 K CB -1.821 30.586 32.500 -0.155 0.000 1.273 354 K HN 0.066 nan 8.250 nan 0.000 0.477 355 T N 0.388 114.783 114.554 -0.264 0.000 2.893 355 T HA 0.517 4.842 4.350 -0.042 0.000 0.293 355 T C -1.163 173.238 174.700 -0.499 0.000 1.027 355 T CA -0.852 60.978 62.100 -0.450 0.000 0.988 355 T CB 1.713 70.194 68.868 -0.646 0.000 1.043 355 T HN 0.181 nan 8.240 nan 0.000 0.461 356 L N 3.794 124.725 121.223 -0.486 0.000 2.265 356 L HA 0.553 4.867 4.340 -0.042 0.000 0.289 356 L C -1.535 175.113 176.870 -0.370 0.000 1.033 356 L CA -0.450 54.207 54.840 -0.304 0.000 0.814 356 L CB 0.005 41.947 42.059 -0.194 0.000 1.203 356 L HN 0.597 nan 8.230 nan 0.000 0.423 357 Y N 5.461 125.772 120.300 0.018 0.000 2.320 357 Y HA 0.520 5.045 4.550 -0.042 0.000 0.334 357 Y C 0.100 176.089 175.900 0.148 0.000 1.055 357 Y CA -0.402 57.719 58.100 0.036 0.000 1.143 357 Y CB 1.154 39.684 38.460 0.116 0.000 1.193 357 Y HN 0.406 nan 8.280 nan 0.000 0.477 358 I N 4.581 125.236 120.570 0.142 0.000 2.355 358 I HA 0.284 4.429 4.170 -0.042 0.000 0.288 358 I C -0.285 175.786 176.117 -0.076 0.000 0.999 358 I CA -0.414 60.949 61.300 0.105 0.000 1.163 358 I CB 0.610 38.658 38.000 0.079 0.000 1.316 358 I HN 0.631 nan 8.210 nan 0.000 0.454 359 H N 3.192 122.219 119.070 -0.072 0.000 2.710 359 H HA 0.256 4.786 4.556 -0.042 0.000 0.361 359 H C -1.135 174.084 175.328 -0.182 0.000 1.175 359 H CA -0.834 55.141 56.048 -0.122 0.000 1.206 359 H CB 2.511 32.187 29.762 -0.143 0.000 1.750 359 H HN 0.491 nan 8.280 nan 0.000 0.553 360 D N 0.226 120.587 120.400 -0.065 0.000 2.317 360 D HA 0.205 4.820 4.640 -0.042 0.000 0.252 360 D C 0.793 177.014 176.300 -0.131 0.000 1.174 360 D CA -0.205 53.732 54.000 -0.105 0.000 0.866 360 D CB 1.040 41.780 40.800 -0.100 0.000 1.127 360 D HN 0.590 nan 8.370 nan 0.000 0.467 361 A N 3.647 126.414 122.820 -0.089 0.000 2.121 361 A HA -0.122 4.172 4.320 -0.042 0.000 0.218 361 A C 1.846 179.536 177.584 0.177 0.000 1.154 361 A CA 1.245 53.296 52.037 0.024 0.000 0.679 361 A CB -0.382 18.595 19.000 -0.039 0.000 0.795 361 A HN 0.689 nan 8.150 nan 0.000 0.458 362 E N 0.379 120.618 120.200 0.064 0.000 2.042 362 E HA -0.090 4.234 4.350 -0.042 0.000 0.189 362 E C 2.181 178.872 176.600 0.152 0.000 0.974 362 E CA 1.708 58.181 56.400 0.121 0.000 0.806 362 E CB -0.172 29.551 29.700 0.040 0.000 0.769 362 E HN 0.562 nan 8.360 nan 0.000 0.451 363 S N -1.678 114.003 115.700 -0.031 0.000 2.486 363 S HA 0.265 4.710 4.470 -0.042 0.000 0.220 363 S C 1.741 176.069 174.600 -0.453 0.000 1.011 363 S CA 0.533 58.688 58.200 -0.074 0.000 0.921 363 S CB 0.436 63.601 63.200 -0.059 0.000 0.785 363 S HN 0.568 nan 8.310 nan 0.000 0.517 364 G N 1.247 109.526 108.800 -0.867 0.000 2.176 364 G HA2 -0.309 3.626 3.960 -0.042 0.000 0.253 364 G HA3 -0.309 3.626 3.960 -0.042 0.000 0.253 364 G C -0.129 174.554 174.900 -0.362 0.000 0.979 364 G CA 0.293 44.608 45.100 -1.308 0.000 0.641 364 G HN 0.738 nan 8.290 nan 0.000 0.530 365 E N 1.058 121.132 120.200 -0.210 0.000 2.414 365 E HA 0.247 4.572 4.350 -0.042 0.000 0.263 365 E C 0.311 176.850 176.600 -0.102 0.000 1.000 365 E CA -0.129 56.217 56.400 -0.091 0.000 0.914 365 E CB 0.248 29.895 29.700 -0.088 0.000 0.948 365 E HN 0.451 nan 8.360 nan 0.000 0.444 366 E N 3.988 124.080 120.200 -0.181 0.000 2.257 366 E HA -0.002 4.322 4.350 -0.042 0.000 0.278 366 E C 0.233 176.681 176.600 -0.253 0.000 1.049 366 E CA -0.461 55.642 56.400 -0.495 0.000 0.876 366 E CB 0.624 30.096 29.700 -0.380 0.000 1.035 366 E HN 0.475 nan 8.360 nan 0.000 0.419 367 L N 4.959 126.039 121.223 -0.239 0.000 2.200 367 L HA 0.173 4.487 4.340 -0.042 0.000 0.200 367 L C 0.897 177.711 176.870 -0.094 0.000 1.072 367 L CA 1.178 55.941 54.840 -0.127 0.000 0.787 367 L CB -0.438 41.560 42.059 -0.101 0.000 0.957 367 L HN 0.630 nan 8.230 nan 0.000 0.459 368 R N -1.874 118.569 120.500 -0.095 0.000 2.741 368 R HA 0.626 4.940 4.340 -0.042 0.000 0.274 368 R C -1.259 175.004 176.300 -0.060 0.000 1.029 368 R CA -0.422 55.641 56.100 -0.062 0.000 0.880 368 R CB 1.366 31.636 30.300 -0.051 0.000 1.264 368 R HN -0.062 nan 8.270 nan 0.000 0.465 369 S N -0.280 115.367 115.700 -0.088 0.000 2.556 369 S HA 0.675 5.120 4.470 -0.042 0.000 0.271 369 S C -1.123 173.352 174.600 -0.208 0.000 1.135 369 S CA -0.757 57.331 58.200 -0.188 0.000 0.858 369 S CB 2.235 65.278 63.200 -0.260 0.000 1.114 369 S HN 0.429 nan 8.310 nan 0.000 0.468 370 V N 3.386 123.132 119.914 -0.281 0.000 2.409 370 V HA 0.496 4.590 4.120 -0.042 0.000 0.290 370 V C -0.406 175.491 176.094 -0.328 0.000 1.017 370 V CA -0.747 61.401 62.300 -0.252 0.000 0.841 370 V CB 0.898 32.590 31.823 -0.219 0.000 1.003 370 V HN 1.041 nan 8.190 nan 0.000 0.426 371 N N 2.948 121.477 118.700 -0.284 0.000 2.566 371 N HA 0.320 5.034 4.740 -0.042 0.000 0.299 371 N C 0.016 175.351 175.510 -0.292 0.000 1.277 371 N CA -0.843 52.033 53.050 -0.289 0.000 0.965 371 N CB 0.108 38.465 38.487 -0.217 0.000 1.142 371 N HN 0.570 nan 8.380 nan 0.000 0.596 372 Q N -1.263 118.383 119.800 -0.257 0.000 2.451 372 Q HA -0.147 4.167 4.340 -0.042 0.000 0.305 372 Q C -0.818 174.935 176.000 -0.412 0.000 1.345 372 Q CA 0.328 55.980 55.803 -0.252 0.000 0.854 372 Q CB -1.953 26.682 28.738 -0.171 0.000 1.162 372 Q HN 0.476 nan 8.270 nan 0.000 0.440 373 L N 0.595 121.495 121.223 -0.538 0.000 2.719 373 L HA 0.384 4.699 4.340 -0.042 0.000 0.236 373 L C 1.289 177.812 176.870 -0.578 0.000 1.285 373 L CA 0.347 54.598 54.840 -0.982 0.000 1.222 373 L CB -0.443 41.105 42.059 -0.852 0.000 1.493 373 L HN 0.622 nan 8.230 nan 0.000 0.415 374 G N 0.177 108.805 108.800 -0.287 0.000 2.542 374 G HA2 -0.266 3.668 3.960 -0.042 0.000 0.235 374 G HA3 -0.266 3.668 3.960 -0.042 0.000 0.235 374 G C 0.390 175.046 174.900 -0.407 0.000 1.286 374 G CA -0.111 44.876 45.100 -0.188 0.000 0.904 374 G HN 0.470 nan 8.290 nan 0.000 0.577 375 H N 0.578 119.644 119.070 -0.007 0.000 2.557 375 H HA 0.351 4.881 4.556 -0.043 0.000 0.281 375 H C 1.771 177.031 175.328 -0.113 0.000 0.990 375 H CA 1.270 57.306 56.048 -0.020 0.000 1.278 375 H CB 0.982 30.757 29.762 0.022 0.000 1.451 375 H HN 1.251 nan 8.280 nan 0.000 0.516 376 G N 2.813 111.487 108.800 -0.210 0.000 4.379 376 G HA2 0.153 4.088 3.960 -0.042 0.000 0.243 376 G HA3 0.153 4.088 3.960 -0.042 0.000 0.243 376 G C -3.019 171.665 174.900 -0.360 0.000 1.009 376 G CA -0.765 44.040 45.100 -0.492 0.000 0.646 376 G HN -0.078 nan 8.290 nan 0.000 0.475 377 P HA 0.090 nan 4.420 nan 0.000 0.267 377 P C -0.186 177.011 177.300 -0.173 0.000 1.205 377 P CA 0.461 63.471 63.100 -0.150 0.000 0.765 377 P CB 1.970 33.588 31.700 -0.136 0.000 0.828 378 Q N 0.975 120.683 119.800 -0.154 0.000 2.279 378 Q HA 0.171 4.486 4.340 -0.042 0.000 0.261 378 Q C -0.140 175.899 176.000 0.066 0.000 0.796 378 Q CA 0.119 55.818 55.803 -0.173 0.000 0.971 378 Q CB 1.018 29.431 28.738 -0.540 0.000 1.179 378 Q HN 0.264 nan 8.270 nan 0.000 0.505 379 V N 2.067 122.041 119.914 0.099 0.000 2.495 379 V HA 0.459 4.553 4.120 -0.042 0.000 0.298 379 V C -0.489 175.676 176.094 0.118 0.000 1.031 379 V CA -0.565 61.845 62.300 0.182 0.000 0.871 379 V CB 1.881 33.827 31.823 0.205 0.000 0.988 379 V HN 0.139 nan 8.190 nan 0.000 0.432 380 I N 3.512 124.156 120.570 0.125 0.000 2.404 380 I HA 0.583 4.728 4.170 -0.042 0.000 0.293 380 I C -0.143 176.027 176.117 0.088 0.000 0.992 380 I CA -0.126 61.221 61.300 0.078 0.000 1.149 380 I CB 2.148 40.195 38.000 0.078 0.000 1.315 380 I HN 0.548 nan 8.210 nan 0.000 0.446 381 T N 3.174 117.776 114.554 0.080 0.000 2.886 381 T HA 0.599 4.924 4.350 -0.042 0.000 0.292 381 T C -0.267 174.511 174.700 0.131 0.000 1.012 381 T CA -0.707 61.439 62.100 0.076 0.000 0.982 381 T CB 1.924 70.788 68.868 -0.007 0.000 1.018 381 T HN 0.743 nan 8.240 nan 0.000 0.451 382 T N -0.671 113.953 114.554 0.116 0.000 2.906 382 T HA 0.859 5.184 4.350 -0.042 0.000 0.295 382 T C -0.625 174.135 174.700 0.101 0.000 1.075 382 T CA -1.028 61.160 62.100 0.147 0.000 1.005 382 T CB 1.821 70.791 68.868 0.170 0.000 1.136 382 T HN 0.753 nan 8.240 nan 0.000 0.498 383 A N 0.986 123.867 122.820 0.102 0.000 2.312 383 A HA 0.633 4.928 4.320 -0.042 0.000 0.326 383 A C -0.363 177.246 177.584 0.042 0.000 1.172 383 A CA -0.644 51.422 52.037 0.049 0.000 0.821 383 A CB 0.775 19.798 19.000 0.039 0.000 1.166 383 A HN 0.860 nan 8.150 nan 0.000 0.493 384 D N 2.888 123.300 120.400 0.019 0.000 2.485 384 D HA 0.369 4.983 4.640 -0.042 0.000 0.221 384 D C 0.539 176.838 176.300 -0.002 0.000 1.112 384 D CA -0.104 53.895 54.000 -0.002 0.000 0.911 384 D CB 0.459 41.248 40.800 -0.017 0.000 1.019 384 D HN 0.478 nan 8.370 nan 0.000 0.516 385 M N 1.262 120.866 119.600 0.006 0.000 2.495 385 M HA 0.214 4.668 4.480 -0.042 0.000 0.237 385 M C 1.312 177.615 176.300 0.005 0.000 1.131 385 M CA -0.207 55.098 55.300 0.008 0.000 1.032 385 M CB 0.733 33.344 32.600 0.019 0.000 1.513 385 M HN 0.199 nan 8.290 nan 0.000 0.488 386 G N 0.000 108.797 108.800 -0.004 0.000 5.446 386 G HA2 0.000 3.935 3.960 -0.042 0.000 0.244 386 G HA3 0.000 3.935 3.960 -0.042 0.000 0.244 386 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925