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 3l4g_1_P DATA FIRST_RESID 1 DATA SEQUENCE MPTVSVKRDL LFQALGRTYT DEEFDELCFE FGLELDEITS EKEIISKEQG DATA SEQUENCE NVKAAGASDV VLYKIDVPAN RYDLLCLEGL VRGLQVFKER IKAPVYKRVM DATA SEQUENCE PDGKIQKLII TEETAKIRPF AVAAVLRNIK FTKDRYDSFI ELQEKLHQNI DATA SEQUENCE CRKRALVAIG THDLDTLSGP FTYTAKRPSD IKFKPLNKTK EYTACELMNI DATA SEQUENCE YKTDNHLKHY LHIIENKPLY PVIYDSNGVV LSMPPIINGD HSRITVNTRN DATA SEQUENCE IFIECTGTDF TKAKIVLDII VTMFSEYCEN QFTVEAAEVV FPNGKSHTFP DATA SEQUENCE ELAYRKEMVR ADLINKKVGI RETPENLAKL LTRMYLKSEV IGDGNQIEIE DATA SEQUENCE IPPTRADIIH ACDIVEDAAI AYGYNNIQMT LPKTYTIANQ FPLNKLTELL DATA SEQUENCE RHDMAAAGFT EALTFALCSQ EDIADKLGVD ISATKAVHIS NPKTAEFQVA DATA SEQUENCE RTTLLPGLLK TIAANRKMPL PLKLFEISDI VIKDSNTDVG AKNYRHLCAV DATA SEQUENCE YYNKNPGFEI IHGLLDRIMQ LLDVPPGEDK GGYVIKASEG PAFFPGRCAE DATA SEQUENCE IFARGQSVGK LGVLHPDVIT KFELTMPCSS LEINIGPFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 P HA 0.264 nan 4.420 nan 0.000 0.267 2 P C -0.574 176.743 177.300 0.028 0.000 1.209 2 P CA 0.597 63.711 63.100 0.024 0.000 0.763 2 P CB 0.908 32.626 31.700 0.030 0.000 0.816 3 T N 2.195 116.771 114.554 0.038 0.000 2.859 3 T HA 0.484 4.834 4.350 0.000 0.000 0.281 3 T C -0.353 174.385 174.700 0.063 0.000 1.005 3 T CA -0.515 61.614 62.100 0.050 0.000 1.025 3 T CB 1.221 70.117 68.868 0.048 0.000 0.977 3 T HN -0.017 nan 8.240 nan 0.000 0.458 4 V N 2.615 122.578 119.914 0.082 0.000 2.447 4 V HA 0.367 4.487 4.120 0.000 0.000 0.292 4 V C -0.091 176.072 176.094 0.116 0.000 1.021 4 V CA -0.751 61.606 62.300 0.095 0.000 0.850 4 V CB 1.870 33.755 31.823 0.103 0.000 1.005 4 V HN 0.988 nan 8.190 nan 0.000 0.426 5 S N 4.003 119.763 115.700 0.100 0.000 2.537 5 S HA 0.711 5.181 4.470 0.000 0.000 0.275 5 S C -0.234 174.425 174.600 0.098 0.000 1.272 5 S CA -0.503 57.758 58.200 0.101 0.000 1.050 5 S CB 1.455 64.699 63.200 0.074 0.000 0.961 5 S HN 0.888 nan 8.310 nan 0.000 0.496 6 V N 0.964 120.936 119.914 0.097 0.000 2.808 6 V HA 0.548 4.668 4.120 0.000 0.000 0.308 6 V C -0.824 175.257 176.094 -0.021 0.000 1.099 6 V CA -1.315 61.025 62.300 0.067 0.000 0.920 6 V CB 1.495 33.386 31.823 0.114 0.000 1.014 6 V HN 0.729 nan 8.190 nan 0.000 0.425 7 K N 3.412 123.785 120.400 -0.045 0.000 2.395 7 K HA 0.146 4.466 4.320 0.000 0.000 0.283 7 K C 1.200 177.656 176.600 -0.241 0.000 1.068 7 K CA 0.012 56.223 56.287 -0.126 0.000 1.039 7 K CB 0.823 33.274 32.500 -0.081 0.000 0.924 7 K HN 0.780 nan 8.250 nan 0.000 0.468 8 R N 3.027 123.259 120.500 -0.447 0.000 2.171 8 R HA -0.255 4.085 4.340 0.000 0.000 0.232 8 R C 0.826 176.656 176.300 -0.783 0.000 1.116 8 R CA 2.525 58.135 56.100 -0.817 0.000 0.901 8 R CB -0.102 29.507 30.300 -1.151 0.000 0.850 8 R HN 0.643 nan 8.270 nan 0.000 0.431 9 D N 0.610 120.634 120.400 -0.626 0.000 2.191 9 D HA -0.244 4.396 4.640 0.000 0.000 0.195 9 D C 1.892 178.066 176.300 -0.211 0.000 1.003 9 D CA 1.270 55.020 54.000 -0.417 0.000 0.867 9 D CB -0.338 40.309 40.800 -0.255 0.000 0.926 9 D HN 0.346 nan 8.370 nan 0.000 0.450 10 L N 0.030 121.153 121.223 -0.167 0.000 2.023 10 L HA -0.064 4.276 4.340 0.000 0.000 0.205 10 L C 2.408 179.283 176.870 0.008 0.000 1.073 10 L CA 0.693 55.500 54.840 -0.055 0.000 0.745 10 L CB -0.185 41.852 42.059 -0.037 0.000 0.900 10 L HN 0.067 nan 8.230 nan 0.000 0.435 11 L N -0.618 120.604 121.223 -0.001 0.000 1.971 11 L HA -0.330 4.010 4.340 0.000 0.000 0.215 11 L C 2.519 179.549 176.870 0.265 0.000 1.072 11 L CA 1.960 56.879 54.840 0.131 0.000 0.758 11 L CB -0.454 41.683 42.059 0.129 0.000 0.889 11 L HN 0.209 nan 8.230 nan 0.000 0.433 12 F N -0.343 119.559 119.950 -0.079 0.000 2.095 12 F HA -0.350 4.177 4.527 0.000 0.000 0.298 12 F C 2.822 178.570 175.800 -0.087 0.000 1.104 12 F CA 1.376 59.312 58.000 -0.107 0.000 1.232 12 F CB -0.364 38.548 39.000 -0.146 0.000 0.987 12 F HN 0.300 nan 8.300 nan 0.000 0.475 13 Q N 0.761 120.647 119.800 0.143 0.000 2.084 13 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 13 Q C 2.311 178.347 176.000 0.061 0.000 0.978 13 Q CA 1.540 57.382 55.803 0.064 0.000 0.844 13 Q CB -0.226 28.530 28.738 0.031 0.000 0.898 13 Q HN 0.382 nan 8.270 nan 0.000 0.426 14 A N 0.655 123.524 122.820 0.082 0.000 1.908 14 A HA -0.192 4.128 4.320 0.000 0.000 0.218 14 A C 2.018 179.652 177.584 0.083 0.000 1.181 14 A CA 1.500 53.590 52.037 0.088 0.000 0.627 14 A CB -0.746 18.319 19.000 0.107 0.000 0.818 14 A HN 0.451 nan 8.150 nan 0.000 0.445 15 L N -1.977 119.301 121.223 0.092 0.000 2.005 15 L HA 0.118 4.458 4.340 0.000 0.000 0.207 15 L C 1.806 178.688 176.870 0.020 0.000 1.072 15 L CA 1.073 55.958 54.840 0.075 0.000 0.744 15 L CB -0.571 41.551 42.059 0.105 0.000 0.895 15 L HN 0.638 nan 8.230 nan 0.000 0.433 16 G N -0.075 108.713 108.800 -0.020 0.000 2.155 16 G HA2 -0.113 3.847 3.960 0.000 0.000 0.135 16 G HA3 -0.113 3.847 3.960 0.000 0.000 0.135 16 G C -0.064 174.773 174.900 -0.105 0.000 1.023 16 G CA -0.510 44.567 45.100 -0.038 0.000 0.688 16 G HN 0.252 nan 8.290 nan 0.000 0.499 17 R N -1.412 118.963 120.500 -0.208 0.000 2.741 17 R HA 0.685 5.025 4.340 0.000 0.000 0.274 17 R C -1.378 174.610 176.300 -0.520 0.000 1.029 17 R CA -0.326 55.550 56.100 -0.372 0.000 0.880 17 R CB 1.324 31.291 30.300 -0.555 0.000 1.264 17 R HN 0.253 nan 8.270 nan 0.000 0.465 18 T N 0.691 114.929 114.554 -0.528 0.000 2.812 18 T HA 0.627 4.977 4.350 0.000 0.000 0.282 18 T C -1.554 172.785 174.700 -0.601 0.000 0.990 18 T CA -0.378 61.470 62.100 -0.420 0.000 0.960 18 T CB 0.454 69.297 68.868 -0.041 0.000 0.948 18 T HN 0.289 nan 8.240 nan 0.000 0.438 19 Y N 2.206 122.070 120.300 -0.727 0.000 2.429 19 Y HA 0.474 5.024 4.550 0.000 0.000 0.342 19 Y C 1.213 177.121 175.900 0.013 0.000 1.004 19 Y CA -1.008 56.868 58.100 -0.374 0.000 1.075 19 Y CB 1.656 39.841 38.460 -0.458 0.000 1.214 19 Y HN 0.578 nan 8.280 nan 0.000 0.455 20 T N 1.252 115.960 114.554 0.256 0.000 2.802 20 T HA 0.002 4.352 4.350 0.000 0.000 0.305 20 T C 0.402 175.266 174.700 0.273 0.000 1.053 20 T CA -0.194 62.040 62.100 0.223 0.000 1.058 20 T CB 0.404 69.356 68.868 0.140 0.000 0.988 20 T HN 0.544 nan 8.240 nan 0.000 0.539 21 D N 0.537 121.087 120.400 0.249 0.000 2.392 21 D HA 0.010 4.650 4.640 0.000 0.000 0.228 21 D C 1.526 177.903 176.300 0.128 0.000 1.003 21 D CA 0.736 54.879 54.000 0.239 0.000 0.917 21 D CB 0.198 41.126 40.800 0.213 0.000 0.890 21 D HN 0.455 nan 8.370 nan 0.000 0.532 22 E N -0.176 120.084 120.200 0.100 0.000 2.152 22 E HA 0.063 4.413 4.350 0.000 0.000 0.195 22 E C 1.686 178.292 176.600 0.010 0.000 0.934 22 E CA 0.282 56.702 56.400 0.033 0.000 0.869 22 E CB -0.010 29.701 29.700 0.018 0.000 0.842 22 E HN 0.188 nan 8.360 nan 0.000 0.472 23 E N -0.104 120.121 120.200 0.042 0.000 2.114 23 E HA -0.232 4.118 4.350 0.000 0.000 0.199 23 E C 1.671 178.192 176.600 -0.132 0.000 1.008 23 E CA 1.161 57.555 56.400 -0.011 0.000 0.810 23 E CB -0.167 29.587 29.700 0.090 0.000 0.739 23 E HN 0.160 nan 8.360 nan 0.000 0.456 24 F N 1.471 121.281 119.950 -0.232 0.000 2.219 24 F HA -0.082 4.445 4.527 0.000 0.000 0.294 24 F C 1.991 177.657 175.800 -0.223 0.000 1.086 24 F CA 1.160 58.962 58.000 -0.330 0.000 1.330 24 F CB 0.005 38.904 39.000 -0.169 0.000 1.047 24 F HN -0.135 nan 8.300 nan 0.000 0.495 25 D N 0.357 120.708 120.400 -0.082 0.000 2.221 25 D HA -0.217 4.423 4.640 0.000 0.000 0.204 25 D C 2.010 178.218 176.300 -0.154 0.000 0.982 25 D CA 1.191 55.113 54.000 -0.131 0.000 0.857 25 D CB -0.058 40.705 40.800 -0.062 0.000 0.934 25 D HN 0.346 nan 8.370 nan 0.000 0.475 26 E N 0.003 120.109 120.200 -0.157 0.000 2.028 26 E HA -0.071 4.279 4.350 0.000 0.000 0.190 26 E C 2.122 178.652 176.600 -0.118 0.000 0.984 26 E CA 0.324 56.649 56.400 -0.125 0.000 0.800 26 E CB -0.687 28.942 29.700 -0.119 0.000 0.758 26 E HN 0.186 nan 8.360 nan 0.000 0.448 27 L N 0.564 121.629 121.223 -0.264 0.000 2.081 27 L HA -0.247 4.093 4.340 0.000 0.000 0.212 27 L C 2.144 178.848 176.870 -0.277 0.000 1.080 27 L CA 1.772 56.436 54.840 -0.294 0.000 0.754 27 L CB -1.086 40.650 42.059 -0.539 0.000 0.893 27 L HN 0.379 nan 8.230 nan 0.000 0.433 28 C N -0.695 118.349 119.300 -0.426 0.000 2.413 28 C HA -0.244 4.216 4.460 0.000 0.000 0.278 28 C C 2.600 177.533 174.990 -0.095 0.000 1.224 28 C CA 1.036 59.870 59.018 -0.306 0.000 1.732 28 C CB -1.300 26.248 27.740 -0.320 0.000 2.050 28 C HN 0.621 nan 8.230 nan 0.000 0.463 29 F N 1.594 121.429 119.950 -0.191 0.000 2.065 29 F HA -0.236 4.291 4.527 0.000 0.000 0.298 29 F C 2.475 178.194 175.800 -0.136 0.000 1.112 29 F CA 2.356 60.267 58.000 -0.147 0.000 1.212 29 F CB -0.586 38.342 39.000 -0.121 0.000 0.975 29 F HN 0.334 nan 8.300 nan 0.000 0.476 30 E N -1.408 118.874 120.200 0.136 0.000 2.273 30 E HA -0.296 4.054 4.350 0.000 0.000 0.198 30 E C 1.305 177.918 176.600 0.022 0.000 1.002 30 E CA 1.136 57.608 56.400 0.121 0.000 0.828 30 E CB -0.338 29.487 29.700 0.209 0.000 0.747 30 E HN 0.447 nan 8.360 nan 0.000 0.491 31 F N -0.873 118.877 119.950 -0.333 0.000 2.698 31 F HA 0.333 4.860 4.527 0.000 0.000 0.304 31 F C 0.961 176.473 175.800 -0.480 0.000 1.108 31 F CA 0.660 58.296 58.000 -0.606 0.000 1.263 31 F CB 1.066 39.668 39.000 -0.663 0.000 1.013 31 F HN 0.079 nan 8.300 nan 0.000 0.532 32 G N 1.440 109.957 108.800 -0.472 0.000 2.162 32 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 32 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 32 G C 0.234 174.943 174.900 -0.319 0.000 0.976 32 G CA 0.549 45.357 45.100 -0.487 0.000 0.655 32 G HN 0.381 nan 8.290 nan 0.000 0.533 33 L N -0.704 120.396 121.223 -0.205 0.000 2.440 33 L HA 0.872 5.212 4.340 0.000 0.000 0.262 33 L C 0.506 177.315 176.870 -0.101 0.000 1.072 33 L CA -0.904 53.867 54.840 -0.114 0.000 0.798 33 L CB 1.447 43.479 42.059 -0.044 0.000 1.307 33 L HN 0.215 nan 8.230 nan 0.000 0.475 34 E N 0.548 120.713 120.200 -0.058 0.000 2.311 34 E HA 0.240 4.590 4.350 0.000 0.000 0.281 34 E C -1.527 175.067 176.600 -0.010 0.000 0.905 34 E CA -0.561 55.824 56.400 -0.026 0.000 0.778 34 E CB 2.073 31.765 29.700 -0.013 0.000 1.240 34 E HN 0.483 nan 8.360 nan 0.000 0.410 35 L N 5.269 126.482 121.223 -0.018 0.000 2.399 35 L HA 0.116 4.456 4.340 0.000 0.000 0.257 35 L C 0.827 177.711 176.870 0.024 0.000 1.236 35 L CA -0.021 54.818 54.840 -0.002 0.000 1.144 35 L CB -0.077 41.946 42.059 -0.060 0.000 1.379 35 L HN 0.753 nan 8.230 nan 0.000 0.414 36 D N 2.176 122.602 120.400 0.043 0.000 2.154 36 D HA -0.221 4.419 4.640 0.000 0.000 0.190 36 D C 0.512 176.845 176.300 0.056 0.000 1.003 36 D CA 2.009 56.036 54.000 0.046 0.000 0.849 36 D CB 0.422 41.251 40.800 0.049 0.000 0.942 36 D HN 0.751 nan 8.370 nan 0.000 0.446 37 E N -1.837 118.412 120.200 0.081 0.000 2.416 37 E HA 0.409 4.760 4.350 0.000 0.000 0.280 37 E C -1.187 175.502 176.600 0.149 0.000 1.055 37 E CA -0.799 55.657 56.400 0.093 0.000 0.825 37 E CB 0.858 30.602 29.700 0.074 0.000 1.312 37 E HN 0.042 nan 8.360 nan 0.000 0.452 38 I N 1.944 122.605 120.570 0.152 0.000 2.495 38 I HA 0.337 4.507 4.170 0.000 0.000 0.277 38 I C -0.786 175.398 176.117 0.110 0.000 1.045 38 I CA -0.470 60.951 61.300 0.201 0.000 1.135 38 I CB 1.583 39.748 38.000 0.275 0.000 1.241 38 I HN 0.696 nan 8.210 nan 0.000 0.469 39 T N 0.590 115.193 114.554 0.081 0.000 2.906 39 T HA 0.559 4.909 4.350 0.000 0.000 0.295 39 T C -0.116 174.597 174.700 0.023 0.000 1.061 39 T CA -0.732 61.395 62.100 0.046 0.000 1.000 39 T CB 1.863 70.757 68.868 0.043 0.000 1.103 39 T HN 0.246 nan 8.240 nan 0.000 0.486 40 S N 1.338 117.043 115.700 0.009 0.000 2.603 40 S HA 0.213 4.683 4.470 0.000 0.000 0.268 40 S C 1.143 175.744 174.600 0.002 0.000 1.317 40 S CA -0.784 57.412 58.200 -0.006 0.000 1.012 40 S CB 0.966 64.160 63.200 -0.010 0.000 0.926 40 S HN 0.835 nan 8.310 nan 0.000 0.539 41 E N 1.394 121.593 120.200 -0.002 0.000 2.510 41 E HA -0.138 4.212 4.350 0.000 0.000 0.202 41 E C 1.591 178.194 176.600 0.006 0.000 1.072 41 E CA 0.569 56.972 56.400 0.005 0.000 0.883 41 E CB -0.022 29.681 29.700 0.004 0.000 0.818 41 E HN 0.718 nan 8.360 nan 0.000 0.548 42 K N -0.166 120.236 120.400 0.003 0.000 2.005 42 K HA -0.055 4.265 4.320 0.000 0.000 0.206 42 K C 1.801 178.406 176.600 0.008 0.000 1.044 42 K CA 0.819 57.109 56.287 0.004 0.000 0.942 42 K CB -0.421 32.080 32.500 0.002 0.000 0.727 42 K HN -0.057 nan 8.250 nan 0.000 0.439 43 E N 1.314 121.520 120.200 0.010 0.000 2.130 43 E HA -0.173 4.177 4.350 0.000 0.000 0.196 43 E C 2.075 178.684 176.600 0.014 0.000 0.998 43 E CA 1.370 57.778 56.400 0.013 0.000 0.806 43 E CB -0.436 29.274 29.700 0.017 0.000 0.738 43 E HN 0.316 nan 8.360 nan 0.000 0.459 44 I N 1.313 121.892 120.570 0.015 0.000 2.148 44 I HA -0.369 3.801 4.170 0.000 0.000 0.229 44 I C 2.252 178.377 176.117 0.013 0.000 0.993 44 I CA 1.653 62.963 61.300 0.016 0.000 1.295 44 I CB -0.565 37.445 38.000 0.016 0.000 1.004 44 I HN 0.141 nan 8.210 nan 0.000 0.386 45 I N -0.061 120.516 120.570 0.011 0.000 3.456 45 I HA -0.124 4.046 4.170 0.000 0.000 0.291 45 I C 2.025 178.148 176.117 0.010 0.000 1.307 45 I CA 0.533 61.839 61.300 0.010 0.000 1.333 45 I CB -0.488 37.517 38.000 0.009 0.000 1.032 45 I HN 0.195 nan 8.210 nan 0.000 0.506 46 S N 0.665 116.371 115.700 0.011 0.000 2.556 46 S HA 0.060 4.530 4.470 0.000 0.000 0.216 46 S C 1.707 176.314 174.600 0.011 0.000 0.970 46 S CA 0.019 58.225 58.200 0.010 0.000 0.912 46 S CB 0.002 63.208 63.200 0.010 0.000 0.790 46 S HN 0.434 nan 8.310 nan 0.000 0.504 47 K N 0.531 120.938 120.400 0.012 0.000 2.354 47 K HA 0.106 4.426 4.320 0.000 0.000 0.194 47 K C 1.391 177.997 176.600 0.011 0.000 1.038 47 K CA 0.874 57.169 56.287 0.013 0.000 1.052 47 K CB 0.227 32.736 32.500 0.015 0.000 0.861 47 K HN 0.645 nan 8.250 nan 0.000 0.535 48 E N -1.454 118.752 120.200 0.010 0.000 3.203 48 E HA 0.015 4.365 4.350 0.000 0.000 0.200 48 E C 0.723 177.329 176.600 0.009 0.000 1.089 48 E CA -0.539 55.867 56.400 0.010 0.000 1.430 48 E CB -0.274 29.432 29.700 0.010 0.000 1.328 48 E HN -0.122 nan 8.360 nan 0.000 0.580 49 Q N 1.982 121.787 119.800 0.009 0.000 2.892 49 Q HA 0.056 4.396 4.340 0.000 0.000 0.237 49 Q C 0.877 176.882 176.000 0.008 0.000 1.157 49 Q CA 1.043 56.851 55.803 0.008 0.000 0.939 49 Q CB -0.468 28.275 28.738 0.008 0.000 1.715 49 Q HN 0.641 nan 8.270 nan 0.000 0.451 50 G N 2.409 111.214 108.800 0.008 0.000 4.297 50 G HA2 -0.381 3.580 3.960 0.000 0.000 0.359 50 G HA3 -0.381 3.580 3.960 0.000 0.000 0.359 50 G C 0.543 175.448 174.900 0.007 0.000 1.454 50 G CA 0.811 45.916 45.100 0.007 0.000 1.272 50 G HN 0.594 nan 8.290 nan 0.000 0.797 51 N N -0.864 117.840 118.700 0.007 0.000 3.823 51 N HA 0.042 4.782 4.740 0.000 0.000 0.116 51 N C 0.069 175.582 175.510 0.006 0.000 1.023 51 N CA 0.669 53.723 53.050 0.007 0.000 2.421 51 N CB -0.348 38.143 38.487 0.007 0.000 1.535 51 N HN 1.266 nan 8.380 nan 0.000 0.759 52 V N 0.671 120.589 119.914 0.007 0.000 2.836 52 V HA 0.287 4.407 4.120 0.000 0.000 0.368 52 V C 0.982 177.080 176.094 0.006 0.000 1.452 52 V CA -0.541 61.763 62.300 0.007 0.000 1.586 52 V CB -0.963 30.864 31.823 0.007 0.000 1.436 52 V HN 0.263 nan 8.190 nan 0.000 0.541 53 K N 1.070 121.474 120.400 0.006 0.000 2.485 53 K HA 0.555 4.875 4.320 0.000 0.000 0.277 53 K C 0.310 176.913 176.600 0.005 0.000 0.990 53 K CA 0.493 56.783 56.287 0.005 0.000 0.994 53 K CB 1.131 33.634 32.500 0.005 0.000 0.906 53 K HN 0.482 nan 8.250 nan 0.000 0.488 54 A N 2.184 125.007 122.820 0.005 0.000 2.364 54 A HA 0.794 5.114 4.320 0.000 0.000 0.193 54 A C -0.735 176.851 177.584 0.003 0.000 1.530 54 A CA 0.117 52.157 52.037 0.005 0.000 1.613 54 A CB 0.237 19.241 19.000 0.006 0.000 1.767 54 A HN 1.034 nan 8.150 nan 0.000 0.657 55 A N -3.297 119.525 122.820 0.004 0.000 2.511 55 A HA 0.801 5.121 4.320 0.000 0.000 0.293 55 A C 0.162 177.747 177.584 0.003 0.000 1.098 55 A CA 0.355 52.394 52.037 0.002 0.000 0.643 55 A CB 0.176 19.177 19.000 0.001 0.000 1.302 55 A HN 2.673 nan 8.150 nan 0.000 0.446 56 G N -1.781 107.020 108.800 0.001 0.000 2.260 56 G HA2 0.523 4.483 3.960 0.000 0.000 0.250 56 G HA3 0.523 4.483 3.960 0.000 0.000 0.250 56 G C 0.553 175.451 174.900 -0.002 0.000 1.340 56 G CA 0.549 45.650 45.100 0.002 0.000 1.056 56 G HN 2.152 nan 8.290 nan 0.000 0.471 57 A N 0.161 122.981 122.820 -0.000 0.000 2.265 57 A HA 0.534 4.854 4.320 0.000 0.000 0.213 57 A C 2.149 179.725 177.584 -0.012 0.000 1.255 57 A CA 1.769 53.801 52.037 -0.008 0.000 0.862 57 A CB -0.732 18.266 19.000 -0.003 0.000 0.852 57 A HN 1.129 nan 8.150 nan 0.000 0.484 58 S N 0.797 116.493 115.700 -0.007 0.000 2.380 58 S HA -0.145 4.325 4.470 0.000 0.000 0.217 58 S C 0.686 175.277 174.600 -0.015 0.000 1.036 58 S CA 1.560 59.756 58.200 -0.007 0.000 1.050 58 S CB -0.445 62.753 63.200 -0.002 0.000 1.016 58 S HN 0.712 nan 8.310 nan 0.000 0.419 59 D N 1.312 121.702 120.400 -0.016 0.000 2.941 59 D HA 0.239 4.879 4.640 0.000 0.000 0.236 59 D C -1.096 175.183 176.300 -0.034 0.000 1.147 59 D CA 0.236 54.223 54.000 -0.021 0.000 0.975 59 D CB -0.195 40.596 40.800 -0.015 0.000 1.162 59 D HN -0.013 nan 8.370 nan 0.000 0.444 60 V N 1.117 121.004 119.914 -0.045 0.000 2.595 60 V HA 0.071 4.191 4.120 0.000 0.000 0.269 60 V C 0.290 176.330 176.094 -0.091 0.000 0.982 60 V CA -0.884 61.374 62.300 -0.071 0.000 0.873 60 V CB 1.702 33.485 31.823 -0.067 0.000 1.051 60 V HN -0.007 nan 8.190 nan 0.000 0.466 61 V N 6.624 126.474 119.914 -0.106 0.000 3.061 61 V HA 0.243 4.363 4.120 0.000 0.000 0.306 61 V C 0.009 175.982 176.094 -0.202 0.000 1.118 61 V CA 0.707 62.932 62.300 -0.124 0.000 1.231 61 V CB 1.217 32.968 31.823 -0.121 0.000 0.956 61 V HN 0.736 nan 8.190 nan 0.000 0.499 62 L N 3.904 125.029 121.223 -0.164 0.000 2.424 62 L HA 0.640 4.980 4.340 0.000 0.000 0.258 62 L C -1.638 175.199 176.870 -0.055 0.000 0.995 62 L CA -1.215 53.517 54.840 -0.180 0.000 0.821 62 L CB 1.891 43.909 42.059 -0.068 0.000 1.383 62 L HN 0.389 nan 8.230 nan 0.000 0.410 63 Y N 0.731 121.029 120.300 -0.003 0.000 2.304 63 Y HA 0.448 4.998 4.550 0.000 0.000 0.328 63 Y C 0.165 176.116 175.900 0.085 0.000 1.123 63 Y CA -0.846 57.290 58.100 0.061 0.000 1.218 63 Y CB 1.414 39.936 38.460 0.104 0.000 1.207 63 Y HN 0.502 nan 8.280 nan 0.000 0.495 64 K N 4.173 124.735 120.400 0.271 0.000 2.296 64 K HA 0.438 4.758 4.320 0.000 0.000 0.257 64 K C -1.119 175.576 176.600 0.159 0.000 1.088 64 K CA 0.095 56.484 56.287 0.170 0.000 0.980 64 K CB -0.445 32.129 32.500 0.122 0.000 1.430 64 K HN 0.575 nan 8.250 nan 0.000 0.441 65 I N 2.272 122.946 120.570 0.173 0.000 2.365 65 I HA 0.161 4.331 4.170 0.000 0.000 0.291 65 I C 0.030 176.200 176.117 0.089 0.000 1.004 65 I CA -0.645 60.743 61.300 0.145 0.000 1.311 65 I CB 1.372 39.493 38.000 0.201 0.000 1.401 65 I HN 0.514 nan 8.210 nan 0.000 0.491 66 D N 4.835 125.266 120.400 0.053 0.000 2.177 66 D HA 0.531 5.171 4.640 0.000 0.000 0.247 66 D C -1.034 175.269 176.300 0.005 0.000 1.063 66 D CA -0.026 53.989 54.000 0.025 0.000 0.867 66 D CB 1.545 42.350 40.800 0.008 0.000 1.168 66 D HN 0.078 nan 8.370 nan 0.000 0.445 67 V N 4.577 124.490 119.914 -0.001 0.000 2.876 67 V HA 0.484 4.604 4.120 0.000 0.000 0.312 67 V C -2.189 173.871 176.094 -0.056 0.000 1.085 67 V CA -1.690 60.596 62.300 -0.024 0.000 0.945 67 V CB 2.154 33.982 31.823 0.008 0.000 1.017 67 V HN 0.573 nan 8.190 nan 0.000 0.428 68 P HA 0.063 nan 4.420 nan 0.000 0.267 68 P C 0.328 177.551 177.300 -0.128 0.000 1.209 68 P CA 0.088 63.111 63.100 -0.128 0.000 0.763 68 P CB 1.030 32.620 31.700 -0.184 0.000 0.816 69 A N 3.407 126.170 122.820 -0.095 0.000 2.277 69 A HA -0.176 4.144 4.320 0.000 0.000 0.208 69 A C 1.838 179.320 177.584 -0.169 0.000 1.202 69 A CA 1.076 53.069 52.037 -0.072 0.000 0.762 69 A CB -1.207 17.778 19.000 -0.024 0.000 0.770 69 A HN 0.517 nan 8.150 nan 0.000 0.487 70 N N -0.305 118.236 118.700 -0.265 0.000 2.414 70 N HA 0.030 4.770 4.740 0.000 0.000 0.189 70 N C 0.228 175.326 175.510 -0.688 0.000 1.039 70 N CA 0.485 53.299 53.050 -0.394 0.000 0.889 70 N CB 0.026 38.358 38.487 -0.259 0.000 1.085 70 N HN 0.226 nan 8.380 nan 0.000 0.442 71 R N 0.701 120.923 120.500 -0.463 0.000 2.288 71 R HA 0.120 4.460 4.340 0.000 0.000 0.330 71 R C 0.200 176.282 176.300 -0.365 0.000 1.069 71 R CA 0.198 56.056 56.100 -0.404 0.000 0.941 71 R CB -0.406 29.758 30.300 -0.225 0.000 0.998 71 R HN 0.452 nan 8.270 nan 0.000 0.452 72 Y N 0.314 120.566 120.300 -0.081 0.000 2.448 72 Y HA -0.061 4.489 4.550 0.000 0.000 0.289 72 Y C 1.397 177.249 175.900 -0.080 0.000 1.114 72 Y CA 0.185 58.238 58.100 -0.078 0.000 1.235 72 Y CB 0.311 38.715 38.460 -0.093 0.000 1.045 72 Y HN 0.569 nan 8.280 nan 0.000 0.554 73 D N 0.751 121.161 120.400 0.018 0.000 2.348 73 D HA -0.065 4.575 4.640 0.000 0.000 0.248 73 D C 0.398 176.707 176.300 0.015 0.000 1.142 73 D CA 0.734 54.714 54.000 -0.033 0.000 0.904 73 D CB -0.239 40.470 40.800 -0.153 0.000 0.901 73 D HN 0.417 nan 8.370 nan 0.000 0.523 74 L N 0.270 121.514 121.223 0.036 0.000 3.291 74 L HA 0.260 4.600 4.340 0.000 0.000 0.307 74 L C 1.029 177.937 176.870 0.064 0.000 1.303 74 L CA -0.109 54.769 54.840 0.063 0.000 0.949 74 L CB 0.518 42.621 42.059 0.073 0.000 1.375 74 L HN -0.091 nan 8.230 nan 0.000 0.596 75 L N 0.098 121.359 121.223 0.062 0.000 2.728 75 L HA 0.227 4.567 4.340 0.000 0.000 0.238 75 L C 0.428 177.342 176.870 0.074 0.000 1.143 75 L CA -0.105 54.775 54.840 0.066 0.000 0.937 75 L CB 0.408 42.504 42.059 0.062 0.000 1.225 75 L HN 0.504 nan 8.230 nan 0.000 0.507 76 C N -4.124 115.222 119.300 0.077 0.000 3.241 76 C HA 0.334 4.794 4.460 0.000 0.000 0.312 76 C C 1.382 176.420 174.990 0.081 0.000 1.350 76 C CA -1.153 57.920 59.018 0.093 0.000 1.415 76 C CB 1.210 29.016 27.740 0.109 0.000 1.770 76 C HN 0.277 nan 8.230 nan 0.000 0.466 77 L N 0.863 122.144 121.223 0.096 0.000 2.046 77 L HA -0.053 4.287 4.340 0.000 0.000 0.208 77 L C 2.490 179.395 176.870 0.058 0.000 1.077 77 L CA 2.096 56.996 54.840 0.099 0.000 0.747 77 L CB -0.317 41.810 42.059 0.114 0.000 0.896 77 L HN 0.930 nan 8.230 nan 0.000 0.432 78 E N 0.268 120.454 120.200 -0.024 0.000 2.097 78 E HA -0.194 4.156 4.350 0.000 0.000 0.196 78 E C 1.992 178.569 176.600 -0.039 0.000 1.000 78 E CA 1.417 57.749 56.400 -0.114 0.000 0.804 78 E CB -0.712 28.723 29.700 -0.442 0.000 0.740 78 E HN 0.661 nan 8.360 nan 0.000 0.454 79 G N -0.087 108.703 108.800 -0.016 0.000 2.404 79 G HA2 -0.185 3.775 3.960 0.000 0.000 0.214 79 G HA3 -0.185 3.775 3.960 0.000 0.000 0.214 79 G C 1.388 176.346 174.900 0.097 0.000 1.189 79 G CA 0.377 45.505 45.100 0.047 0.000 0.789 79 G HN 0.116 nan 8.290 nan 0.000 0.533 80 L N 0.645 121.926 121.223 0.097 0.000 2.042 80 L HA -0.052 4.288 4.340 0.000 0.000 0.210 80 L C 3.082 180.004 176.870 0.086 0.000 1.076 80 L CA 0.934 55.839 54.840 0.108 0.000 0.749 80 L CB -0.667 41.480 42.059 0.147 0.000 0.893 80 L HN 0.094 nan 8.230 nan 0.000 0.432 81 V N -0.966 119.011 119.914 0.105 0.000 2.358 81 V HA -0.276 3.844 4.120 0.000 0.000 0.246 81 V C 2.701 178.837 176.094 0.070 0.000 1.047 81 V CA 1.738 64.101 62.300 0.104 0.000 1.035 81 V CB -0.535 31.354 31.823 0.111 0.000 0.658 81 V HN 0.389 nan 8.190 nan 0.000 0.452 82 R N 0.382 120.934 120.500 0.088 0.000 2.066 82 R HA -0.078 4.262 4.340 0.000 0.000 0.232 82 R C 2.333 178.667 176.300 0.057 0.000 1.131 82 R CA 1.712 57.873 56.100 0.101 0.000 0.955 82 R CB -0.939 29.478 30.300 0.195 0.000 0.851 82 R HN 0.499 nan 8.270 nan 0.000 0.432 83 G N 0.667 109.543 108.800 0.125 0.000 2.480 83 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 83 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 83 G C 1.395 176.163 174.900 -0.219 0.000 1.200 83 G CA 0.959 46.114 45.100 0.092 0.000 0.782 83 G HN 0.258 nan 8.290 nan 0.000 0.554 84 L N -0.185 120.833 121.223 -0.341 0.000 2.079 84 L HA -0.150 4.190 4.340 0.000 0.000 0.210 84 L C 3.014 179.816 176.870 -0.113 0.000 1.081 84 L CA 1.336 55.946 54.840 -0.384 0.000 0.752 84 L CB -0.451 41.466 42.059 -0.236 0.000 0.896 84 L HN 0.235 nan 8.230 nan 0.000 0.433 85 Q N -0.058 119.707 119.800 -0.059 0.000 2.061 85 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 85 Q C 2.159 178.123 176.000 -0.061 0.000 0.984 85 Q CA 1.769 57.556 55.803 -0.027 0.000 0.846 85 Q CB -0.221 28.514 28.738 -0.006 0.000 0.902 85 Q HN 0.336 nan 8.270 nan 0.000 0.421 86 V N 0.094 119.941 119.914 -0.113 0.000 2.548 86 V HA -0.151 3.969 4.120 0.000 0.000 0.249 86 V C 1.875 177.936 176.094 -0.054 0.000 1.055 86 V CA 1.381 63.594 62.300 -0.144 0.000 1.065 86 V CB -0.720 30.904 31.823 -0.332 0.000 0.681 86 V HN 0.357 nan 8.190 nan 0.000 0.462 87 F N 1.755 121.598 119.950 -0.178 0.000 2.202 87 F HA -0.128 4.399 4.527 0.000 0.000 0.301 87 F C 1.861 177.617 175.800 -0.073 0.000 1.082 87 F CA 1.393 59.334 58.000 -0.099 0.000 1.313 87 F CB 0.033 38.903 39.000 -0.216 0.000 1.024 87 F HN 0.043 nan 8.300 nan 0.000 0.495 88 K N 1.454 121.747 120.400 -0.178 0.000 2.493 88 K HA 0.054 4.374 4.320 0.000 0.000 0.207 88 K C 0.098 176.613 176.600 -0.141 0.000 1.033 88 K CA 0.556 56.706 56.287 -0.228 0.000 1.161 88 K CB -0.947 31.487 32.500 -0.110 0.000 0.873 88 K HN 0.535 nan 8.250 nan 0.000 0.491 89 E N 0.273 120.397 120.200 -0.127 0.000 2.325 89 E HA -0.296 4.054 4.350 0.000 0.000 0.232 89 E C 0.126 176.687 176.600 -0.064 0.000 1.276 89 E CA 0.666 57.012 56.400 -0.090 0.000 0.717 89 E CB -1.673 27.974 29.700 -0.088 0.000 1.192 89 E HN 0.327 nan 8.360 nan 0.000 0.380 90 R N 0.244 120.713 120.500 -0.053 0.000 2.310 90 R HA 0.412 4.752 4.340 0.000 0.000 0.202 90 R C 1.027 177.311 176.300 -0.026 0.000 0.933 90 R CA 0.653 56.735 56.100 -0.030 0.000 1.054 90 R CB 0.502 30.796 30.300 -0.010 0.000 0.985 90 R HN 0.423 nan 8.270 nan 0.000 0.489 91 I N -0.153 120.393 120.570 -0.041 0.000 2.908 91 I HA 0.183 4.353 4.170 0.000 0.000 0.300 91 I C -1.605 174.473 176.117 -0.065 0.000 1.385 91 I CA -1.017 60.260 61.300 -0.040 0.000 1.004 91 I CB 2.151 40.134 38.000 -0.028 0.000 1.309 91 I HN -0.168 nan 8.210 nan 0.000 0.449 92 K N 4.763 125.127 120.400 -0.060 0.000 2.218 92 K HA 0.637 4.957 4.320 0.000 0.000 0.276 92 K C -0.285 176.243 176.600 -0.120 0.000 1.022 92 K CA -0.266 55.974 56.287 -0.079 0.000 0.946 92 K CB 1.396 33.860 32.500 -0.060 0.000 1.000 92 K HN 0.657 nan 8.250 nan 0.000 0.468 93 A N 5.577 128.306 122.820 -0.151 0.000 2.492 93 A HA 0.247 4.568 4.320 0.000 0.000 0.254 93 A C -2.037 175.412 177.584 -0.226 0.000 1.091 93 A CA -1.156 50.758 52.037 -0.205 0.000 0.768 93 A CB -0.357 18.521 19.000 -0.205 0.000 1.028 93 A HN 0.657 nan 8.150 nan 0.000 0.498 94 P HA 0.307 nan 4.420 nan 0.000 0.274 94 P C -0.719 176.083 177.300 -0.830 0.000 1.231 94 P CA -0.132 62.542 63.100 -0.709 0.000 0.790 94 P CB 0.949 31.802 31.700 -1.413 0.000 0.951 95 V N 2.905 122.415 119.914 -0.674 0.000 2.483 95 V HA 0.253 4.373 4.120 0.000 0.000 0.295 95 V C -0.403 175.378 176.094 -0.521 0.000 1.035 95 V CA -0.542 61.467 62.300 -0.485 0.000 0.896 95 V CB 0.611 32.304 31.823 -0.217 0.000 0.986 95 V HN 0.381 nan 8.190 nan 0.000 0.447 96 Y N 3.122 123.493 120.300 0.118 0.000 2.385 96 Y HA 0.586 5.136 4.550 0.000 0.000 0.341 96 Y C 0.358 176.333 175.900 0.124 0.000 0.965 96 Y CA -0.703 57.491 58.100 0.156 0.000 1.180 96 Y CB 0.883 39.458 38.460 0.192 0.000 1.139 96 Y HN 0.497 nan 8.280 nan 0.000 0.502 97 K N 3.304 123.821 120.400 0.194 0.000 2.259 97 K HA 0.628 4.948 4.320 0.000 0.000 0.252 97 K C -0.648 176.035 176.600 0.138 0.000 0.936 97 K CA -1.285 55.069 56.287 0.112 0.000 0.810 97 K CB 1.997 34.525 32.500 0.047 0.000 1.143 97 K HN 0.593 nan 8.250 nan 0.000 0.427 98 R N 0.042 120.609 120.500 0.112 0.000 2.346 98 R HA 0.443 4.783 4.340 0.000 0.000 0.311 98 R C -0.380 175.970 176.300 0.084 0.000 0.983 98 R CA -0.761 55.405 56.100 0.110 0.000 0.880 98 R CB 0.786 31.150 30.300 0.107 0.000 1.100 98 R HN 0.389 nan 8.270 nan 0.000 0.453 99 V N 0.074 120.040 119.914 0.086 0.000 2.994 99 V HA 0.610 4.730 4.120 0.000 0.000 0.318 99 V C -0.018 176.121 176.094 0.074 0.000 1.085 99 V CA -1.337 61.007 62.300 0.072 0.000 0.998 99 V CB 1.855 33.720 31.823 0.070 0.000 1.063 99 V HN 0.676 nan 8.190 nan 0.000 0.447 100 M N 3.565 123.204 119.600 0.065 0.000 2.216 100 M HA 0.526 5.006 4.480 0.000 0.000 0.356 100 M C -2.080 174.261 176.300 0.068 0.000 1.205 100 M CA -2.080 53.260 55.300 0.067 0.000 1.122 100 M CB 0.591 33.225 32.600 0.057 0.000 1.571 100 M HN 0.694 nan 8.290 nan 0.000 0.464 101 P HA 0.261 nan 4.420 nan 0.000 0.293 101 P C -0.975 176.363 177.300 0.063 0.000 1.304 101 P CA -0.385 62.759 63.100 0.074 0.000 0.767 101 P CB 0.862 32.615 31.700 0.088 0.000 1.247 102 D N -0.395 120.041 120.400 0.059 0.000 2.522 102 D HA 0.278 4.918 4.640 0.000 0.000 0.218 102 D C 1.390 177.719 176.300 0.050 0.000 1.149 102 D CA 0.368 54.397 54.000 0.049 0.000 0.981 102 D CB -0.208 40.618 40.800 0.044 0.000 1.041 102 D HN 0.702 nan 8.370 nan 0.000 0.518 103 G N 3.071 111.901 108.800 0.051 0.000 2.779 103 G HA2 -0.395 3.566 3.960 0.000 0.000 0.230 103 G HA3 -0.395 3.566 3.960 0.000 0.000 0.230 103 G C 0.793 175.728 174.900 0.059 0.000 1.243 103 G CA -0.093 45.036 45.100 0.049 0.000 0.769 103 G HN 0.475 nan 8.290 nan 0.000 0.516 104 K N 1.808 122.247 120.400 0.065 0.000 2.972 104 K HA 0.191 4.511 4.320 0.000 0.000 0.257 104 K C 0.632 177.294 176.600 0.103 0.000 1.118 104 K CA -0.188 56.146 56.287 0.078 0.000 1.142 104 K CB -0.266 32.282 32.500 0.081 0.000 1.252 104 K HN 0.366 nan 8.250 nan 0.000 0.266 105 I N 2.839 123.468 120.570 0.098 0.000 2.566 105 I HA -0.065 4.105 4.170 0.000 0.000 0.286 105 I C 0.532 176.739 176.117 0.150 0.000 1.060 105 I CA 0.308 61.678 61.300 0.117 0.000 2.222 105 I CB -1.498 36.562 38.000 0.099 0.000 1.534 105 I HN 0.332 nan 8.210 nan 0.000 0.987 106 Q N 4.493 124.404 119.800 0.185 0.000 2.568 106 Q HA -0.105 4.235 4.340 0.000 0.000 0.367 106 Q C 0.453 176.615 176.000 0.268 0.000 1.138 106 Q CA 1.057 57.015 55.803 0.258 0.000 1.109 106 Q CB 0.414 29.343 28.738 0.319 0.000 1.138 106 Q HN 0.653 nan 8.270 nan 0.000 0.419 107 K N 0.832 121.415 120.400 0.306 0.000 2.498 107 K HA 0.620 4.940 4.320 0.000 0.000 0.254 107 K C -1.280 175.522 176.600 0.336 0.000 0.933 107 K CA -0.975 55.475 56.287 0.271 0.000 0.806 107 K CB 1.677 34.288 32.500 0.186 0.000 1.301 107 K HN 0.405 nan 8.250 nan 0.000 0.432 108 L N 4.365 125.748 121.223 0.267 0.000 2.356 108 L HA 0.482 4.823 4.340 0.000 0.000 0.277 108 L C -1.425 175.538 176.870 0.154 0.000 0.996 108 L CA -0.801 54.190 54.840 0.252 0.000 0.822 108 L CB 1.486 43.675 42.059 0.217 0.000 1.256 108 L HN 0.737 nan 8.230 nan 0.000 0.413 109 I N 5.935 126.600 120.570 0.159 0.000 2.359 109 I HA 0.415 4.585 4.170 0.000 0.000 0.294 109 I C 0.414 176.599 176.117 0.112 0.000 0.987 109 I CA -0.610 60.756 61.300 0.110 0.000 1.225 109 I CB 1.574 39.637 38.000 0.105 0.000 1.366 109 I HN 0.509 nan 8.210 nan 0.000 0.466 110 I N 5.248 125.852 120.570 0.057 0.000 2.428 110 I HA 0.349 4.519 4.170 0.000 0.000 0.296 110 I C 0.899 177.048 176.117 0.053 0.000 0.985 110 I CA -0.289 61.055 61.300 0.073 0.000 1.260 110 I CB 1.891 39.870 38.000 -0.035 0.000 1.389 110 I HN 0.692 nan 8.210 nan 0.000 0.484 111 T N 0.295 114.856 114.554 0.012 0.000 2.870 111 T HA 0.338 4.688 4.350 0.000 0.000 0.277 111 T C 0.757 175.457 174.700 -0.000 0.000 1.000 111 T CA -0.649 61.456 62.100 0.008 0.000 0.982 111 T CB 1.838 70.698 68.868 -0.013 0.000 1.249 111 T HN 0.451 nan 8.240 nan 0.000 0.589 112 E N 0.434 120.638 120.200 0.007 0.000 2.072 112 E HA -0.060 4.290 4.350 0.000 0.000 0.190 112 E C 1.878 178.463 176.600 -0.024 0.000 0.982 112 E CA 1.043 57.448 56.400 0.008 0.000 0.803 112 E CB -0.325 29.385 29.700 0.017 0.000 0.755 112 E HN 0.700 nan 8.360 nan 0.000 0.453 113 E N 0.122 120.296 120.200 -0.043 0.000 2.455 113 E HA -0.103 4.247 4.350 0.000 0.000 0.202 113 E C 1.692 178.226 176.600 -0.110 0.000 1.045 113 E CA 0.862 57.225 56.400 -0.061 0.000 0.872 113 E CB -0.297 29.367 29.700 -0.060 0.000 0.792 113 E HN 0.160 nan 8.360 nan 0.000 0.542 114 T N 0.453 114.923 114.554 -0.141 0.000 2.671 114 T HA 0.006 4.356 4.350 0.000 0.000 0.250 114 T C 1.114 175.747 174.700 -0.112 0.000 1.068 114 T CA 0.844 62.820 62.100 -0.206 0.000 1.177 114 T CB -0.380 68.362 68.868 -0.210 0.000 0.876 114 T HN 0.261 nan 8.240 nan 0.000 0.405 115 A N 1.813 124.596 122.820 -0.063 0.000 2.899 115 A HA 0.183 4.503 4.320 0.000 0.000 0.290 115 A C 0.878 178.425 177.584 -0.061 0.000 1.768 115 A CA 0.813 52.810 52.037 -0.066 0.000 1.304 115 A CB -0.873 18.116 19.000 -0.019 0.000 0.990 115 A HN 0.636 nan 8.150 nan 0.000 0.596 116 K N 0.194 120.550 120.400 -0.073 0.000 1.372 116 K HA -0.018 4.302 4.320 0.000 0.000 0.094 116 K C -0.148 176.424 176.600 -0.047 0.000 2.226 116 K CA 0.503 56.759 56.287 -0.050 0.000 0.933 116 K CB -0.372 32.109 32.500 -0.031 0.000 2.473 116 K HN 0.537 nan 8.250 nan 0.000 0.332 117 I N -0.525 120.009 120.570 -0.060 0.000 4.547 117 I HA 0.183 4.353 4.170 0.000 0.000 0.303 117 I C 0.038 176.134 176.117 -0.035 0.000 1.188 117 I CA -0.144 61.124 61.300 -0.052 0.000 1.320 117 I CB 0.655 38.615 38.000 -0.066 0.000 1.495 117 I HN -0.124 nan 8.210 nan 0.000 0.462 118 R N 0.280 120.764 120.500 -0.026 0.000 2.797 118 R HA 0.276 4.616 4.340 0.000 0.000 0.230 118 R C -2.317 173.994 176.300 0.019 0.000 1.591 118 R CA -1.090 55.037 56.100 0.044 0.000 1.501 118 R CB 0.442 30.851 30.300 0.182 0.000 1.524 118 R HN -0.035 nan 8.270 nan 0.000 0.711 119 P HA -0.256 nan 4.420 nan 0.000 0.224 119 P C 0.085 177.263 177.300 -0.203 0.000 1.130 119 P CA 1.963 64.824 63.100 -0.399 0.000 0.976 119 P CB 0.056 31.178 31.700 -0.963 0.000 0.781 120 F N -3.659 116.440 119.950 0.247 0.000 2.631 120 F HA 0.848 5.375 4.527 0.000 0.000 0.328 120 F C -0.304 175.481 175.800 -0.026 0.000 1.067 120 F CA -2.507 55.623 58.000 0.218 0.000 0.969 120 F CB 0.567 39.865 39.000 0.495 0.000 1.332 120 F HN -0.059 nan 8.300 nan 0.000 0.490 121 A N 0.302 123.116 122.820 -0.010 0.000 2.609 121 A HA 0.855 5.176 4.320 0.000 0.000 0.291 121 A C -1.933 175.346 177.584 -0.510 0.000 1.096 121 A CA -0.666 51.160 52.037 -0.352 0.000 0.684 121 A CB 1.761 20.329 19.000 -0.720 0.000 1.282 121 A HN 1.650 nan 8.150 nan 0.000 0.412 122 V N -0.724 118.834 119.914 -0.594 0.000 3.120 122 V HA 0.945 5.065 4.120 0.000 0.000 0.303 122 V C -0.546 175.195 176.094 -0.589 0.000 1.238 122 V CA 0.395 62.223 62.300 -0.787 0.000 1.008 122 V CB 1.838 32.954 31.823 -1.177 0.000 1.064 122 V HN 2.584 nan 8.190 nan 0.000 0.434 123 A N 3.336 125.850 122.820 -0.510 0.000 2.533 123 A HA 1.146 5.466 4.320 0.000 0.000 0.293 123 A C -0.493 176.925 177.584 -0.277 0.000 1.228 123 A CA -0.191 51.569 52.037 -0.461 0.000 0.689 123 A CB 1.498 20.128 19.000 -0.616 0.000 1.303 123 A HN 2.701 nan 8.150 nan 0.000 0.444 124 A N -1.615 120.987 122.820 -0.363 0.000 2.522 124 A HA 0.673 4.993 4.320 0.000 0.000 0.294 124 A C -1.055 176.433 177.584 -0.161 0.000 1.001 124 A CA 0.154 52.113 52.037 -0.131 0.000 0.642 124 A CB -0.088 18.904 19.000 -0.014 0.000 1.326 124 A HN 2.361 nan 8.150 nan 0.000 0.435 125 V N -1.228 118.697 119.914 0.017 0.000 3.001 125 V HA 0.928 5.048 4.120 0.000 0.000 0.314 125 V C -0.530 175.622 176.094 0.097 0.000 1.099 125 V CA -0.799 61.546 62.300 0.074 0.000 0.989 125 V CB 1.652 33.587 31.823 0.186 0.000 1.040 125 V HN 1.634 nan 8.190 nan 0.000 0.434 126 L N 0.242 121.530 121.223 0.109 0.000 2.372 126 L HA 0.722 5.062 4.340 0.000 0.000 0.274 126 L C -0.129 176.812 176.870 0.118 0.000 0.988 126 L CA -0.785 54.127 54.840 0.120 0.000 0.833 126 L CB 1.765 43.908 42.059 0.140 0.000 1.236 126 L HN 0.584 nan 8.230 nan 0.000 0.410 127 R N 3.233 123.798 120.500 0.109 0.000 2.442 127 R HA 0.156 4.496 4.340 0.000 0.000 0.291 127 R C -0.165 176.190 176.300 0.092 0.000 1.069 127 R CA -0.040 56.119 56.100 0.098 0.000 1.022 127 R CB 0.481 30.834 30.300 0.088 0.000 0.976 127 R HN 0.831 nan 8.270 nan 0.000 0.443 128 N N 2.167 120.920 118.700 0.089 0.000 2.614 128 N HA -0.230 4.510 4.740 0.000 0.000 0.276 128 N C -0.476 175.095 175.510 0.102 0.000 1.119 128 N CA 0.799 53.900 53.050 0.084 0.000 0.742 128 N CB -0.949 37.577 38.487 0.065 0.000 0.900 128 N HN 0.513 nan 8.380 nan 0.000 0.549 129 I N 0.810 121.466 120.570 0.144 0.000 2.395 129 I HA 0.092 4.262 4.170 0.000 0.000 0.289 129 I C 1.041 177.266 176.117 0.180 0.000 1.023 129 I CA -0.413 60.993 61.300 0.177 0.000 1.350 129 I CB 0.886 39.047 38.000 0.269 0.000 1.409 129 I HN -0.159 nan 8.210 nan 0.000 0.507 130 K N 6.890 127.338 120.400 0.080 0.000 2.150 130 K HA 0.293 4.613 4.320 0.000 0.000 0.261 130 K C -0.365 176.205 176.600 -0.050 0.000 1.127 130 K CA -0.170 56.135 56.287 0.030 0.000 0.989 130 K CB -0.062 32.426 32.500 -0.020 0.000 1.475 130 K HN 0.307 nan 8.250 nan 0.000 0.391 131 F N 0.291 120.200 119.950 -0.069 0.000 2.408 131 F HA 0.121 4.648 4.527 0.000 0.000 0.303 131 F C 1.397 177.146 175.800 -0.085 0.000 1.268 131 F CA 0.683 58.641 58.000 -0.070 0.000 1.218 131 F CB 0.735 39.721 39.000 -0.023 0.000 1.283 131 F HN 0.180 nan 8.300 nan 0.000 0.545 132 T N -0.380 114.288 114.554 0.190 0.000 2.802 132 T HA 0.212 4.562 4.350 0.000 0.000 0.311 132 T C 0.287 175.091 174.700 0.173 0.000 1.405 132 T CA -0.908 61.246 62.100 0.090 0.000 1.016 132 T CB 1.784 70.629 68.868 -0.038 0.000 1.352 132 T HN 0.331 nan 8.240 nan 0.000 0.498 133 K N 1.087 121.548 120.400 0.103 0.000 2.032 133 K HA -0.162 4.159 4.320 0.000 0.000 0.218 133 K C 1.469 178.185 176.600 0.193 0.000 1.054 133 K CA 2.241 58.599 56.287 0.119 0.000 0.941 133 K CB -0.261 32.277 32.500 0.064 0.000 0.720 133 K HN 0.490 nan 8.250 nan 0.000 0.449 134 D N 0.288 120.772 120.400 0.140 0.000 2.085 134 D HA -0.066 4.574 4.640 0.000 0.000 0.199 134 D C 2.073 178.501 176.300 0.213 0.000 0.981 134 D CA 0.902 54.992 54.000 0.149 0.000 0.834 134 D CB -0.270 40.583 40.800 0.089 0.000 0.992 134 D HN 0.165 nan 8.370 nan 0.000 0.457 135 R N -0.018 120.577 120.500 0.159 0.000 2.153 135 R HA -0.226 4.114 4.340 0.000 0.000 0.252 135 R C 2.371 178.898 176.300 0.378 0.000 1.158 135 R CA 1.299 57.510 56.100 0.185 0.000 0.975 135 R CB -0.588 29.581 30.300 -0.218 0.000 0.871 135 R HN 0.312 nan 8.270 nan 0.000 0.450 136 Y N 2.167 122.693 120.300 0.378 0.000 2.070 136 Y HA -0.229 4.321 4.550 0.000 0.000 0.279 136 Y C 1.983 178.109 175.900 0.377 0.000 1.134 136 Y CA 1.694 60.132 58.100 0.562 0.000 1.113 136 Y CB -0.408 38.256 38.460 0.340 0.000 0.981 136 Y HN -0.004 nan 8.280 nan 0.000 0.487 137 D N -0.645 119.908 120.400 0.255 0.000 2.172 137 D HA -0.240 4.400 4.640 0.000 0.000 0.196 137 D C 2.341 178.703 176.300 0.104 0.000 0.999 137 D CA 1.749 55.812 54.000 0.104 0.000 0.856 137 D CB -0.470 40.432 40.800 0.170 0.000 0.934 137 D HN 0.396 nan 8.370 nan 0.000 0.453 138 S N -0.287 115.550 115.700 0.229 0.000 2.356 138 S HA -0.176 4.294 4.470 0.000 0.000 0.223 138 S C 1.845 176.644 174.600 0.331 0.000 1.032 138 S CA 0.635 59.021 58.200 0.309 0.000 1.005 138 S CB -0.443 63.017 63.200 0.433 0.000 0.867 138 S HN 0.237 nan 8.310 nan 0.000 0.449 139 F N 1.725 121.713 119.950 0.063 0.000 2.171 139 F HA -0.032 4.495 4.527 0.000 0.000 0.300 139 F C 1.837 177.449 175.800 -0.314 0.000 1.090 139 F CA 1.287 58.967 58.000 -0.534 0.000 1.293 139 F CB -0.119 38.465 39.000 -0.693 0.000 1.013 139 F HN 0.229 nan 8.300 nan 0.000 0.486 140 I N 0.074 120.560 120.570 -0.142 0.000 2.333 140 I HA -0.172 3.998 4.170 0.000 0.000 0.246 140 I C 2.293 178.333 176.117 -0.128 0.000 1.106 140 I CA 1.124 62.306 61.300 -0.196 0.000 1.411 140 I CB -1.324 36.518 38.000 -0.263 0.000 1.082 140 I HN 0.159 nan 8.210 nan 0.000 0.420 141 E N 1.704 121.872 120.200 -0.053 0.000 2.023 141 E HA -0.241 4.109 4.350 0.000 0.000 0.196 141 E C 2.318 178.906 176.600 -0.021 0.000 1.003 141 E CA 1.416 57.815 56.400 -0.003 0.000 0.809 141 E CB -0.616 29.114 29.700 0.051 0.000 0.755 141 E HN 0.393 nan 8.360 nan 0.000 0.449 142 L N 0.267 121.474 121.223 -0.027 0.000 2.051 142 L HA -0.341 3.999 4.340 0.000 0.000 0.214 142 L C 2.590 179.374 176.870 -0.143 0.000 1.076 142 L CA 2.091 56.903 54.840 -0.048 0.000 0.758 142 L CB -0.322 41.738 42.059 0.002 0.000 0.890 142 L HN 0.341 nan 8.230 nan 0.000 0.433 143 Q N -0.587 119.065 119.800 -0.247 0.000 2.061 143 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 143 Q C 2.176 178.121 176.000 -0.093 0.000 0.984 143 Q CA 2.056 57.695 55.803 -0.273 0.000 0.846 143 Q CB 0.014 28.579 28.738 -0.288 0.000 0.902 143 Q HN 0.496 nan 8.270 nan 0.000 0.421 144 E N 0.281 120.487 120.200 0.009 0.000 2.047 144 E HA -0.181 4.169 4.350 0.000 0.000 0.191 144 E C 1.904 178.562 176.600 0.096 0.000 0.987 144 E CA 0.955 57.423 56.400 0.112 0.000 0.799 144 E CB -0.053 29.698 29.700 0.084 0.000 0.752 144 E HN 0.116 nan 8.360 nan 0.000 0.449 145 K N 0.913 121.335 120.400 0.037 0.000 2.015 145 K HA -0.188 4.132 4.320 0.000 0.000 0.216 145 K C 1.979 178.596 176.600 0.028 0.000 1.052 145 K CA 1.558 57.867 56.287 0.037 0.000 0.937 145 K CB -0.397 32.119 32.500 0.027 0.000 0.719 145 K HN 0.098 nan 8.250 nan 0.000 0.446 146 L N -0.951 120.253 121.223 -0.033 0.000 2.627 146 L HA 0.160 4.500 4.340 0.000 0.000 0.233 146 L C 1.651 178.474 176.870 -0.079 0.000 1.144 146 L CA 1.065 55.860 54.840 -0.075 0.000 0.892 146 L CB -0.722 41.243 42.059 -0.157 0.000 1.039 146 L HN 0.149 nan 8.230 nan 0.000 0.442 147 H N 1.802 120.851 119.070 -0.036 0.000 2.275 147 H HA 0.090 4.646 4.556 0.000 0.000 0.315 147 H C 0.925 176.279 175.328 0.044 0.000 1.058 147 H CA 1.743 57.785 56.048 -0.010 0.000 1.387 147 H CB -0.189 29.571 29.762 -0.003 0.000 1.435 147 H HN 0.530 nan 8.280 nan 0.000 0.530 148 Q N 1.369 121.322 119.800 0.255 0.000 2.336 148 Q HA 0.102 4.442 4.340 0.000 0.000 0.231 148 Q C 0.199 176.248 176.000 0.081 0.000 0.900 148 Q CA 0.287 56.184 55.803 0.156 0.000 0.966 148 Q CB -0.331 28.502 28.738 0.158 0.000 1.219 148 Q HN 0.433 nan 8.270 nan 0.000 0.412 149 N N -0.883 117.859 118.700 0.071 0.000 3.085 149 N HA 0.063 4.803 4.740 0.000 0.000 0.270 149 N C 0.717 176.247 175.510 0.034 0.000 1.319 149 N CA 0.279 53.358 53.050 0.047 0.000 1.379 149 N CB -0.153 38.367 38.487 0.054 0.000 0.903 149 N HN 0.229 nan 8.380 nan 0.000 1.080 150 I N 1.298 121.873 120.570 0.008 0.000 2.830 150 I HA 0.075 4.245 4.170 0.000 0.000 0.263 150 I C 0.949 177.024 176.117 -0.069 0.000 1.230 150 I CA 1.270 62.540 61.300 -0.050 0.000 1.480 150 I CB -0.082 37.771 38.000 -0.245 0.000 1.095 150 I HN 0.348 nan 8.210 nan 0.000 0.455 151 C N 1.151 120.433 119.300 -0.030 0.000 2.791 151 C HA 0.377 4.837 4.460 0.000 0.000 0.270 151 C C 1.018 176.032 174.990 0.041 0.000 1.257 151 C CA -0.346 58.674 59.018 0.003 0.000 1.699 151 C CB -1.637 26.135 27.740 0.052 0.000 1.904 151 C HN 0.540 nan 8.230 nan 0.000 0.603 152 R N 0.650 121.172 120.500 0.036 0.000 3.084 152 R HA -0.173 4.167 4.340 0.000 0.000 0.258 152 R C -0.179 176.141 176.300 0.032 0.000 0.914 152 R CA 0.140 56.255 56.100 0.024 0.000 0.646 152 R CB -1.414 28.895 30.300 0.015 0.000 1.330 152 R HN 0.443 nan 8.270 nan 0.000 0.465 153 K N 0.590 121.024 120.400 0.056 0.000 3.278 153 K HA -0.293 4.027 4.320 0.000 0.000 0.270 153 K C 0.517 177.235 176.600 0.196 0.000 0.955 153 K CA 1.530 57.863 56.287 0.078 0.000 0.723 153 K CB -0.926 31.451 32.500 -0.204 0.000 1.382 153 K HN 0.737 nan 8.250 nan 0.000 0.461 154 R N -3.856 116.780 120.500 0.227 0.000 3.995 154 R HA -0.387 3.953 4.340 0.000 0.000 0.445 154 R C 1.577 177.949 176.300 0.120 0.000 0.997 154 R CA 1.357 57.573 56.100 0.192 0.000 1.513 154 R CB -2.223 28.151 30.300 0.123 0.000 2.145 154 R HN 0.518 nan 8.270 nan 0.000 0.533 155 A N 1.029 123.904 122.820 0.091 0.000 1.896 155 A HA -0.215 4.105 4.320 0.000 0.000 0.220 155 A C 2.005 179.624 177.584 0.058 0.000 1.206 155 A CA 2.344 54.416 52.037 0.058 0.000 0.647 155 A CB -0.312 18.708 19.000 0.034 0.000 0.828 155 A HN 0.208 nan 8.150 nan 0.000 0.455 156 L N -1.871 119.387 121.223 0.058 0.000 2.130 156 L HA 0.161 4.501 4.340 0.000 0.000 0.200 156 L C 0.467 177.372 176.870 0.059 0.000 1.075 156 L CA 0.814 55.691 54.840 0.063 0.000 0.768 156 L CB -0.410 41.679 42.059 0.050 0.000 0.933 156 L HN 0.141 nan 8.230 nan 0.000 0.451 157 V N -0.562 119.373 119.914 0.035 0.000 2.680 157 V HA 0.823 4.943 4.120 0.000 0.000 0.309 157 V C -0.556 175.569 176.094 0.051 0.000 1.052 157 V CA -0.797 61.504 62.300 0.001 0.000 0.908 157 V CB 1.608 33.385 31.823 -0.078 0.000 1.001 157 V HN 0.127 nan 8.190 nan 0.000 0.431 158 A N 5.635 128.475 122.820 0.033 0.000 2.359 158 A HA 0.887 5.207 4.320 0.000 0.000 0.303 158 A C -0.764 176.831 177.584 0.017 0.000 1.066 158 A CA -0.549 51.578 52.037 0.150 0.000 0.730 158 A CB 1.119 20.164 19.000 0.075 0.000 1.211 158 A HN 0.948 nan 8.150 nan 0.000 0.439 159 I N 0.291 120.869 120.570 0.014 0.000 2.412 159 I HA 0.884 5.054 4.170 0.000 0.000 0.296 159 I C 0.162 176.219 176.117 -0.100 0.000 0.987 159 I CA -0.785 60.410 61.300 -0.175 0.000 1.180 159 I CB 2.174 39.948 38.000 -0.376 0.000 1.340 159 I HN 0.577 nan 8.210 nan 0.000 0.455 160 G N 3.490 112.175 108.800 -0.191 0.000 2.666 160 G HA2 0.595 4.555 3.960 0.000 0.000 0.303 160 G HA3 0.595 4.555 3.960 0.000 0.000 0.303 160 G C -0.641 173.971 174.900 -0.480 0.000 1.412 160 G CA -0.565 44.372 45.100 -0.272 0.000 0.979 160 G HN 0.789 nan 8.290 nan 0.000 0.507 161 T N -0.005 114.285 114.554 -0.439 0.000 2.771 161 T HA 0.654 5.005 4.350 0.000 0.000 0.281 161 T C -0.584 173.878 174.700 -0.396 0.000 0.982 161 T CA -0.854 61.068 62.100 -0.298 0.000 0.978 161 T CB 1.657 70.560 68.868 0.059 0.000 0.930 161 T HN 0.517 nan 8.240 nan 0.000 0.447 162 H N 1.305 120.443 119.070 0.113 0.000 2.679 162 H HA 0.410 4.966 4.556 0.000 0.000 0.367 162 H C -0.914 174.465 175.328 0.085 0.000 1.162 162 H CA -0.972 55.148 56.048 0.121 0.000 1.181 162 H CB 1.998 31.881 29.762 0.201 0.000 1.693 162 H HN 0.649 nan 8.280 nan 0.000 0.538 163 D N 2.568 123.066 120.400 0.164 0.000 2.483 163 D HA -0.011 4.629 4.640 0.000 0.000 0.220 163 D C 1.121 177.465 176.300 0.074 0.000 1.173 163 D CA -0.368 53.668 54.000 0.060 0.000 0.964 163 D CB 0.242 41.035 40.800 -0.011 0.000 1.046 163 D HN 0.322 nan 8.370 nan 0.000 0.517 164 L N 3.263 124.562 121.223 0.126 0.000 2.357 164 L HA -0.166 4.174 4.340 0.000 0.000 0.220 164 L C 1.223 178.136 176.870 0.072 0.000 1.123 164 L CA 1.647 56.565 54.840 0.130 0.000 0.782 164 L CB -0.067 42.094 42.059 0.169 0.000 0.910 164 L HN 0.315 nan 8.230 nan 0.000 0.442 165 D N -1.366 119.057 120.400 0.038 0.000 2.363 165 D HA -0.028 4.612 4.640 0.000 0.000 0.220 165 D C 1.238 177.535 176.300 -0.006 0.000 0.994 165 D CA 1.233 55.244 54.000 0.019 0.000 0.890 165 D CB 0.041 40.848 40.800 0.012 0.000 0.906 165 D HN 0.518 nan 8.370 nan 0.000 0.530 166 T N -0.932 113.592 114.554 -0.049 0.000 3.268 166 T HA 0.473 4.823 4.350 0.000 0.000 0.258 166 T C 0.058 174.651 174.700 -0.179 0.000 0.966 166 T CA -0.621 61.391 62.100 -0.146 0.000 0.952 166 T CB -0.683 67.995 68.868 -0.316 0.000 1.132 166 T HN -0.005 nan 8.240 nan 0.000 0.536 167 L N -3.220 117.989 121.223 -0.022 0.000 3.085 167 L HA 0.773 5.113 4.340 0.000 0.000 0.242 167 L C -0.836 176.002 176.870 -0.052 0.000 0.985 167 L CA -0.912 53.931 54.840 0.005 0.000 1.052 167 L CB 0.277 42.343 42.059 0.011 0.000 1.495 167 L HN 0.294 nan 8.230 nan 0.000 0.409 168 S N -1.567 114.031 115.700 -0.170 0.000 2.672 168 S HA 0.970 5.440 4.470 0.000 0.000 0.271 168 S C 0.069 174.425 174.600 -0.406 0.000 1.171 168 S CA -0.035 58.027 58.200 -0.231 0.000 0.817 168 S CB 0.848 63.987 63.200 -0.101 0.000 1.150 168 S HN 2.839 nan 8.310 nan 0.000 0.478 169 G N 0.756 109.367 108.800 -0.316 0.000 2.750 169 G HA2 0.032 3.992 3.960 0.000 0.000 0.686 169 G HA3 0.032 3.992 3.960 0.000 0.000 0.686 169 G C -3.085 171.520 174.900 -0.493 0.000 1.395 169 G CA -0.561 44.360 45.100 -0.297 0.000 0.918 169 G HN 0.759 nan 8.290 nan 0.000 0.594 170 P HA 0.146 nan 4.420 nan 0.000 0.261 170 P C 0.131 177.289 177.300 -0.237 0.000 1.158 170 P CA 0.633 63.655 63.100 -0.130 0.000 0.758 170 P CB 0.053 31.741 31.700 -0.019 0.000 0.763 171 F N 1.213 121.141 119.950 -0.037 0.000 2.377 171 F HA 0.470 4.997 4.527 0.000 0.000 0.328 171 F C 1.192 177.027 175.800 0.057 0.000 1.094 171 F CA -0.041 57.947 58.000 -0.019 0.000 1.093 171 F CB 0.715 39.660 39.000 -0.091 0.000 1.214 171 F HN 0.057 nan 8.300 nan 0.000 0.518 172 T N 1.183 115.902 114.554 0.276 0.000 2.861 172 T HA 0.288 4.638 4.350 0.000 0.000 0.287 172 T C -1.873 172.963 174.700 0.226 0.000 1.003 172 T CA -0.487 61.746 62.100 0.221 0.000 0.977 172 T CB 0.955 69.941 68.868 0.195 0.000 0.996 172 T HN 0.380 nan 8.240 nan 0.000 0.448 173 Y N 2.519 122.841 120.300 0.037 0.000 2.328 173 Y HA 0.670 5.220 4.550 0.000 0.000 0.337 173 Y C 0.118 176.004 175.900 -0.023 0.000 0.966 173 Y CA -0.367 57.723 58.100 -0.017 0.000 1.136 173 Y CB 1.299 39.739 38.460 -0.032 0.000 1.170 173 Y HN 0.763 nan 8.280 nan 0.000 0.470 174 T N 3.441 117.752 114.554 -0.405 0.000 2.653 174 T HA 0.848 5.198 4.350 0.000 0.000 0.306 174 T C -2.053 172.439 174.700 -0.346 0.000 1.426 174 T CA -0.123 61.755 62.100 -0.370 0.000 1.008 174 T CB 0.791 69.584 68.868 -0.124 0.000 1.692 174 T HN 0.928 nan 8.240 nan 0.000 0.483 175 A N 1.721 124.422 122.820 -0.199 0.000 2.381 175 A HA 0.818 5.138 4.320 0.000 0.000 0.299 175 A C -0.916 176.647 177.584 -0.034 0.000 1.049 175 A CA -0.675 51.296 52.037 -0.110 0.000 0.715 175 A CB 1.253 20.193 19.000 -0.101 0.000 1.222 175 A HN 0.740 nan 8.150 nan 0.000 0.428 176 K N 0.801 121.200 120.400 -0.002 0.000 2.346 176 K HA 0.533 4.853 4.320 0.000 0.000 0.238 176 K C -0.076 176.522 176.600 -0.002 0.000 1.039 176 K CA -1.047 55.244 56.287 0.007 0.000 0.861 176 K CB 2.004 34.518 32.500 0.023 0.000 1.278 176 K HN 0.745 nan 8.250 nan 0.000 0.460 177 R N 1.942 122.426 120.500 -0.027 0.000 2.698 177 R HA -0.013 4.327 4.340 0.000 0.000 0.266 177 R C -1.556 174.632 176.300 -0.187 0.000 1.026 177 R CA -0.880 55.176 56.100 -0.074 0.000 1.102 177 R CB 0.316 30.582 30.300 -0.057 0.000 0.978 177 R HN 0.351 nan 8.270 nan 0.000 0.436 178 P HA -0.176 nan 4.420 nan 0.000 0.212 178 P C 0.211 177.335 177.300 -0.294 0.000 1.178 178 P CA 1.533 64.247 63.100 -0.643 0.000 0.915 178 P CB -0.215 31.001 31.700 -0.806 0.000 0.788 179 S N -0.345 115.241 115.700 -0.191 0.000 4.085 179 S HA 0.116 4.586 4.470 0.000 0.000 0.189 179 S C 0.472 175.031 174.600 -0.069 0.000 1.392 179 S CA -0.243 57.897 58.200 -0.101 0.000 0.972 179 S CB -1.025 62.132 63.200 -0.073 0.000 1.482 179 S HN 0.162 nan 8.310 nan 0.000 0.446 180 D N 1.283 121.646 120.400 -0.062 0.000 2.848 180 D HA 0.138 4.778 4.640 0.000 0.000 0.303 180 D C -0.542 175.760 176.300 0.004 0.000 1.665 180 D CA -0.073 53.911 54.000 -0.027 0.000 0.807 180 D CB 0.505 41.288 40.800 -0.028 0.000 1.288 180 D HN 0.709 nan 8.370 nan 0.000 0.441 181 I N -1.314 119.262 120.570 0.009 0.000 2.637 181 I HA 0.441 4.611 4.170 0.000 0.000 0.285 181 I C -0.974 175.188 176.117 0.076 0.000 1.222 181 I CA -0.956 60.371 61.300 0.045 0.000 1.067 181 I CB 1.312 39.324 38.000 0.019 0.000 1.279 181 I HN -0.397 nan 8.210 nan 0.000 0.441 182 K N 5.010 125.462 120.400 0.087 0.000 2.202 182 K HA 0.684 5.004 4.320 0.000 0.000 0.264 182 K C -1.176 175.574 176.600 0.250 0.000 1.010 182 K CA 0.013 56.379 56.287 0.131 0.000 0.940 182 K CB 1.187 33.733 32.500 0.077 0.000 0.983 182 K HN 0.631 nan 8.250 nan 0.000 0.475 183 F N 0.116 120.120 119.950 0.089 0.000 2.703 183 F HA 0.263 4.790 4.527 0.000 0.000 0.308 183 F C -0.991 174.888 175.800 0.132 0.000 1.126 183 F CA -1.012 57.055 58.000 0.113 0.000 0.959 183 F CB 1.524 40.597 39.000 0.122 0.000 1.297 183 F HN 0.145 nan 8.300 nan 0.000 0.441 184 K N 6.045 126.590 120.400 0.242 0.000 2.606 184 K HA 0.324 4.644 4.320 0.000 0.000 0.196 184 K C -2.774 173.629 176.600 -0.328 0.000 1.048 184 K CA -2.116 54.171 56.287 0.000 0.000 1.017 184 K CB 1.047 33.606 32.500 0.098 0.000 1.413 184 K HN 0.237 nan 8.250 nan 0.000 0.568 185 P HA -0.081 nan 4.420 nan 0.000 0.268 185 P C 1.413 178.591 177.300 -0.204 0.000 1.208 185 P CA -0.524 62.244 63.100 -0.554 0.000 0.777 185 P CB 0.848 32.321 31.700 -0.378 0.000 0.875 186 L N 2.446 123.584 121.223 -0.142 0.000 2.156 186 L HA -0.245 4.095 4.340 0.000 0.000 0.248 186 L C 1.257 178.116 176.870 -0.018 0.000 1.108 186 L CA 2.092 56.904 54.840 -0.046 0.000 0.842 186 L CB -2.293 39.744 42.059 -0.036 0.000 0.950 186 L HN 0.564 nan 8.230 nan 0.000 0.441 187 N N 0.068 118.763 118.700 -0.009 0.000 3.324 187 N HA 0.111 4.851 4.740 0.000 0.000 0.302 187 N C -0.727 174.794 175.510 0.018 0.000 1.360 187 N CA -0.102 52.956 53.050 0.012 0.000 1.190 187 N CB 0.222 38.721 38.487 0.020 0.000 1.462 187 N HN 0.179 nan 8.380 nan 0.000 0.532 188 K N -0.270 120.140 120.400 0.015 0.000 2.471 188 K HA 0.176 4.496 4.320 0.000 0.000 0.252 188 K C 0.873 177.536 176.600 0.105 0.000 0.938 188 K CA -0.625 55.683 56.287 0.034 0.000 0.796 188 K CB 1.677 34.156 32.500 -0.035 0.000 1.161 188 K HN -0.110 nan 8.250 nan 0.000 0.425 189 T N 1.510 116.143 114.554 0.132 0.000 2.555 189 T HA -0.153 4.197 4.350 0.000 0.000 0.264 189 T C 0.798 175.567 174.700 0.115 0.000 1.083 189 T CA 1.834 64.004 62.100 0.116 0.000 1.179 189 T CB 0.079 69.011 68.868 0.106 0.000 0.863 189 T HN 0.484 nan 8.240 nan 0.000 0.412 190 K N 0.421 120.915 120.400 0.156 0.000 3.013 190 K HA 0.366 4.686 4.320 0.000 0.000 0.321 190 K C 0.161 176.757 176.600 -0.006 0.000 1.004 190 K CA -0.338 55.923 56.287 -0.044 0.000 1.441 190 K CB 0.110 32.391 32.500 -0.365 0.000 1.653 190 K HN 0.392 nan 8.250 nan 0.000 0.661 191 E N 0.512 120.571 120.200 -0.235 0.000 2.302 191 E HA 0.202 4.553 4.350 0.000 0.000 0.263 191 E C -1.634 174.859 176.600 -0.178 0.000 0.897 191 E CA -0.359 56.016 56.400 -0.042 0.000 0.809 191 E CB 0.629 30.320 29.700 -0.014 0.000 1.270 191 E HN 0.291 nan 8.360 nan 0.000 0.410 192 Y N 0.883 121.194 120.300 0.018 0.000 2.654 192 Y HA 0.526 5.076 4.550 0.000 0.000 0.328 192 Y C 0.799 176.734 175.900 0.057 0.000 1.174 192 Y CA -0.935 57.170 58.100 0.008 0.000 1.293 192 Y CB 1.061 39.489 38.460 -0.053 0.000 1.464 192 Y HN 0.283 nan 8.280 nan 0.000 0.559 193 T N -0.223 114.453 114.554 0.203 0.000 2.944 193 T HA 0.501 4.851 4.350 0.000 0.000 0.284 193 T C 1.001 175.760 174.700 0.099 0.000 1.010 193 T CA -0.078 62.093 62.100 0.118 0.000 1.025 193 T CB 1.562 70.455 68.868 0.043 0.000 1.079 193 T HN 0.766 nan 8.240 nan 0.000 0.516 194 A N 0.286 123.136 122.820 0.051 0.000 1.858 194 A HA -0.097 4.223 4.320 0.000 0.000 0.216 194 A C 2.489 180.031 177.584 -0.070 0.000 1.190 194 A CA 1.651 53.699 52.037 0.018 0.000 0.617 194 A CB -1.316 17.626 19.000 -0.095 0.000 0.827 194 A HN 0.916 nan 8.150 nan 0.000 0.443 195 C N -0.171 119.036 119.300 -0.154 0.000 2.409 195 C HA -0.091 4.369 4.460 0.000 0.000 0.288 195 C C 2.470 177.428 174.990 -0.053 0.000 1.395 195 C CA 1.525 60.459 59.018 -0.140 0.000 1.792 195 C CB -1.404 26.258 27.740 -0.130 0.000 1.847 195 C HN 0.756 nan 8.230 nan 0.000 0.534 196 E N -0.667 119.520 120.200 -0.021 0.000 2.166 196 E HA -0.002 4.348 4.350 0.000 0.000 0.192 196 E C 2.156 178.709 176.600 -0.078 0.000 0.967 196 E CA 0.334 56.732 56.400 -0.003 0.000 0.840 196 E CB -0.134 29.611 29.700 0.075 0.000 0.795 196 E HN 0.651 nan 8.360 nan 0.000 0.470 197 L N 0.597 121.747 121.223 -0.122 0.000 2.027 197 L HA -0.187 4.153 4.340 0.000 0.000 0.206 197 L C 2.656 179.354 176.870 -0.286 0.000 1.074 197 L CA 0.753 55.359 54.840 -0.390 0.000 0.745 197 L CB -0.405 41.476 42.059 -0.295 0.000 0.898 197 L HN 0.303 nan 8.230 nan 0.000 0.433 198 M N 0.610 120.202 119.600 -0.014 0.000 2.147 198 M HA -0.287 4.193 4.480 0.000 0.000 0.253 198 M C 2.016 178.345 176.300 0.048 0.000 1.075 198 M CA 2.199 57.547 55.300 0.081 0.000 1.085 198 M CB -1.532 31.116 32.600 0.078 0.000 1.305 198 M HN 0.544 nan 8.290 nan 0.000 0.409 199 N N 1.031 119.729 118.700 -0.004 0.000 2.415 199 N HA -0.065 4.675 4.740 0.000 0.000 0.176 199 N C 1.460 176.956 175.510 -0.023 0.000 1.042 199 N CA 1.153 54.211 53.050 0.013 0.000 0.902 199 N CB -0.782 37.715 38.487 0.016 0.000 0.986 199 N HN 0.583 nan 8.380 nan 0.000 0.447 200 I N -2.950 117.542 120.570 -0.131 0.000 3.291 200 I HA 0.044 4.214 4.170 0.000 0.000 0.279 200 I C 1.359 177.400 176.117 -0.127 0.000 1.294 200 I CA 0.502 61.690 61.300 -0.186 0.000 1.428 200 I CB -0.575 37.209 38.000 -0.359 0.000 1.070 200 I HN -0.060 nan 8.210 nan 0.000 0.478 201 Y N 0.940 121.210 120.300 -0.050 0.000 2.509 201 Y HA 0.234 4.784 4.550 0.000 0.000 0.270 201 Y C 1.968 177.855 175.900 -0.023 0.000 1.103 201 Y CA -0.383 57.691 58.100 -0.045 0.000 1.278 201 Y CB 0.157 38.592 38.460 -0.042 0.000 1.087 201 Y HN 0.049 nan 8.280 nan 0.000 0.542 202 K N 0.087 120.574 120.400 0.145 0.000 2.520 202 K HA -0.137 4.183 4.320 0.000 0.000 0.197 202 K C 1.532 178.163 176.600 0.053 0.000 1.043 202 K CA 1.701 58.043 56.287 0.091 0.000 0.944 202 K CB -0.254 32.298 32.500 0.087 0.000 0.770 202 K HN 0.345 nan 8.250 nan 0.000 0.480 203 T N -2.933 111.660 114.554 0.064 0.000 3.010 203 T HA 0.013 4.363 4.350 0.000 0.000 0.257 203 T C 0.430 175.158 174.700 0.047 0.000 1.020 203 T CA -0.429 61.696 62.100 0.042 0.000 0.938 203 T CB 0.214 69.103 68.868 0.036 0.000 1.049 203 T HN -0.096 nan 8.240 nan 0.000 0.522 204 D N 2.568 123.014 120.400 0.077 0.000 2.359 204 D HA 0.129 4.769 4.640 0.000 0.000 0.250 204 D C 0.674 176.990 176.300 0.027 0.000 1.264 204 D CA -0.105 53.934 54.000 0.066 0.000 0.911 204 D CB 0.417 41.262 40.800 0.074 0.000 1.056 204 D HN 0.117 nan 8.370 nan 0.000 0.499 205 N N 2.533 121.256 118.700 0.039 0.000 2.133 205 N HA -0.265 4.475 4.740 0.000 0.000 0.193 205 N C 1.422 176.998 175.510 0.109 0.000 1.012 205 N CA 1.202 54.277 53.050 0.042 0.000 0.871 205 N CB -0.277 38.242 38.487 0.053 0.000 1.011 205 N HN 0.699 nan 8.380 nan 0.000 0.435 206 H N -0.095 118.990 119.070 0.025 0.000 2.276 206 H HA 0.067 4.623 4.556 0.000 0.000 0.307 206 H C 1.550 176.976 175.328 0.164 0.000 1.061 206 H CA 0.642 56.749 56.048 0.097 0.000 1.336 206 H CB 0.185 29.967 29.762 0.034 0.000 1.396 206 H HN -0.020 nan 8.280 nan 0.000 0.503 207 L N 1.457 122.707 121.223 0.045 0.000 2.552 207 L HA -0.029 4.311 4.340 0.000 0.000 0.227 207 L C 2.249 179.132 176.870 0.022 0.000 1.146 207 L CA 0.740 55.569 54.840 -0.018 0.000 0.858 207 L CB -0.351 41.461 42.059 -0.412 0.000 0.969 207 L HN 0.242 nan 8.230 nan 0.000 0.451 208 K N -0.630 119.720 120.400 -0.084 0.000 2.242 208 K HA -0.244 4.076 4.320 0.000 0.000 0.206 208 K C 1.746 178.202 176.600 -0.241 0.000 1.045 208 K CA 1.466 57.636 56.287 -0.195 0.000 0.930 208 K CB 0.024 32.321 32.500 -0.338 0.000 0.726 208 K HN 0.488 nan 8.250 nan 0.000 0.462 209 H N -1.241 117.849 119.070 0.033 0.000 2.273 209 H HA -0.047 4.509 4.556 0.000 0.000 0.317 209 H C 2.051 177.339 175.328 -0.068 0.000 1.062 209 H CA 1.484 57.485 56.048 -0.077 0.000 1.419 209 H CB -1.046 28.564 29.762 -0.253 0.000 1.442 209 H HN 0.164 nan 8.280 nan 0.000 0.542 210 Y N 2.625 122.982 120.300 0.096 0.000 2.073 210 Y HA -0.336 4.214 4.550 0.000 0.000 0.270 210 Y C 2.845 178.736 175.900 -0.015 0.000 1.226 210 Y CA 1.676 59.775 58.100 -0.003 0.000 1.117 210 Y CB -1.113 37.290 38.460 -0.095 0.000 0.939 210 Y HN 0.179 nan 8.280 nan 0.000 0.504 211 L N -1.493 119.817 121.223 0.145 0.000 1.924 211 L HA -0.301 4.039 4.340 0.000 0.000 0.237 211 L C 2.299 179.203 176.870 0.055 0.000 1.090 211 L CA 1.976 56.857 54.840 0.069 0.000 0.829 211 L CB -1.345 40.757 42.059 0.072 0.000 0.903 211 L HN 0.195 nan 8.230 nan 0.000 0.430 212 H N 0.441 119.538 119.070 0.045 0.000 2.394 212 H HA -0.112 4.444 4.556 0.000 0.000 0.297 212 H C 2.349 177.685 175.328 0.013 0.000 1.113 212 H CA 2.289 58.355 56.048 0.030 0.000 1.277 212 H CB -0.362 29.422 29.762 0.036 0.000 1.370 212 H HN 0.486 nan 8.280 nan 0.000 0.506 213 I N 0.252 120.911 120.570 0.148 0.000 2.953 213 I HA -0.225 3.945 4.170 0.000 0.000 0.271 213 I C 1.422 177.571 176.117 0.054 0.000 1.286 213 I CA 1.023 62.370 61.300 0.078 0.000 1.449 213 I CB -0.027 37.995 38.000 0.036 0.000 1.086 213 I HN 0.227 nan 8.210 nan 0.000 0.483 214 I N -1.642 118.956 120.570 0.047 0.000 4.866 214 I HA 0.167 4.337 4.170 0.000 0.000 0.325 214 I C 0.269 176.357 176.117 -0.048 0.000 1.240 214 I CA 0.057 61.361 61.300 0.006 0.000 1.355 214 I CB 0.618 38.622 38.000 0.006 0.000 1.395 214 I HN -0.034 nan 8.210 nan 0.000 0.479 215 E N 2.983 123.125 120.200 -0.096 0.000 2.266 215 E HA 0.399 4.749 4.350 0.000 0.000 0.268 215 E C -0.795 175.697 176.600 -0.180 0.000 0.879 215 E CA -0.307 55.946 56.400 -0.244 0.000 0.762 215 E CB 1.686 31.049 29.700 -0.561 0.000 1.199 215 E HN 0.241 nan 8.360 nan 0.000 0.422 216 N N 1.502 120.142 118.700 -0.099 0.000 3.608 216 N HA -0.042 4.698 4.740 0.000 0.000 0.134 216 N C -1.143 174.444 175.510 0.128 0.000 0.977 216 N CA -0.090 53.014 53.050 0.090 0.000 3.004 216 N CB -0.407 38.213 38.487 0.221 0.000 1.225 216 N HN 0.266 nan 8.380 nan 0.000 0.796 217 K N 0.559 121.013 120.400 0.090 0.000 2.240 217 K HA 0.513 4.833 4.320 0.000 0.000 0.237 217 K C -1.346 175.354 176.600 0.167 0.000 1.027 217 K CA -1.497 54.844 56.287 0.091 0.000 0.937 217 K CB 1.054 33.568 32.500 0.022 0.000 1.171 217 K HN -0.135 nan 8.250 nan 0.000 0.479 218 P HA -0.033 nan 4.420 nan 0.000 0.230 218 P C -0.258 177.113 177.300 0.119 0.000 1.158 218 P CA 1.101 64.258 63.100 0.096 0.000 0.769 218 P CB 0.397 32.129 31.700 0.053 0.000 0.807 219 L N -1.803 119.520 121.223 0.166 0.000 2.359 219 L HA 0.486 4.826 4.340 0.000 0.000 0.256 219 L C -0.949 176.141 176.870 0.367 0.000 1.026 219 L CA -1.246 53.706 54.840 0.186 0.000 0.828 219 L CB 1.817 43.911 42.059 0.059 0.000 1.406 219 L HN -0.281 nan 8.230 nan 0.000 0.413 220 Y N 1.243 121.514 120.300 -0.050 0.000 2.406 220 Y HA 0.404 4.954 4.550 0.000 0.000 0.340 220 Y C -2.263 173.587 175.900 -0.082 0.000 0.975 220 Y CA -2.843 55.230 58.100 -0.045 0.000 1.056 220 Y CB 1.870 40.315 38.460 -0.025 0.000 1.210 220 Y HN 0.221 nan 8.280 nan 0.000 0.448 221 P HA 0.256 nan 4.420 nan 0.000 0.271 221 P C -0.950 176.343 177.300 -0.013 0.000 1.216 221 P CA 0.133 63.205 63.100 -0.048 0.000 0.776 221 P CB 1.599 33.341 31.700 0.070 0.000 0.881 222 V N 0.426 120.279 119.914 -0.103 0.000 3.120 222 V HA 0.610 4.730 4.120 0.000 0.000 0.303 222 V C -0.785 175.193 176.094 -0.194 0.000 1.238 222 V CA -0.988 61.184 62.300 -0.213 0.000 1.008 222 V CB 2.122 33.674 31.823 -0.451 0.000 1.064 222 V HN 0.339 nan 8.190 nan 0.000 0.434 223 I N 3.226 123.657 120.570 -0.231 0.000 2.439 223 I HA 0.604 4.774 4.170 0.000 0.000 0.285 223 I C -1.048 174.987 176.117 -0.137 0.000 1.021 223 I CA -0.360 60.899 61.300 -0.068 0.000 1.091 223 I CB 1.708 39.776 38.000 0.113 0.000 1.242 223 I HN 0.653 nan 8.210 nan 0.000 0.439 224 Y N 4.086 124.430 120.300 0.074 0.000 2.679 224 Y HA 0.575 5.125 4.550 0.000 0.000 0.331 224 Y C 0.271 176.175 175.900 0.008 0.000 1.183 224 Y CA -0.868 57.239 58.100 0.012 0.000 1.290 224 Y CB 0.808 39.252 38.460 -0.027 0.000 1.489 224 Y HN 0.562 nan 8.280 nan 0.000 0.583 225 D N -2.583 117.865 120.400 0.080 0.000 2.677 225 D HA 0.133 4.773 4.640 0.000 0.000 0.298 225 D C 0.596 176.769 176.300 -0.211 0.000 1.250 225 D CA -0.299 53.544 54.000 -0.261 0.000 0.888 225 D CB 1.408 41.888 40.800 -0.532 0.000 1.397 225 D HN 0.431 nan 8.370 nan 0.000 0.461 226 S N -0.110 115.413 115.700 -0.294 0.000 2.389 226 S HA -0.264 4.206 4.470 0.000 0.000 0.229 226 S C 1.431 175.944 174.600 -0.146 0.000 1.048 226 S CA 2.207 60.293 58.200 -0.190 0.000 1.117 226 S CB -0.808 62.278 63.200 -0.190 0.000 1.020 226 S HN 0.529 nan 8.310 nan 0.000 0.430 227 N N 1.012 119.630 118.700 -0.138 0.000 2.184 227 N HA -0.107 4.633 4.740 0.000 0.000 0.190 227 N C 1.540 176.982 175.510 -0.112 0.000 1.011 227 N CA 1.440 54.429 53.050 -0.101 0.000 0.867 227 N CB -0.788 37.659 38.487 -0.068 0.000 0.993 227 N HN 0.757 nan 8.380 nan 0.000 0.433 228 G N -0.841 107.884 108.800 -0.126 0.000 2.163 228 G HA2 -0.237 3.723 3.960 0.000 0.000 0.213 228 G HA3 -0.237 3.723 3.960 0.000 0.000 0.213 228 G C -0.054 174.786 174.900 -0.101 0.000 0.991 228 G CA 0.114 45.099 45.100 -0.193 0.000 0.653 228 G HN 0.200 nan 8.290 nan 0.000 0.518 229 V N 0.818 120.733 119.914 0.000 0.000 2.715 229 V HA 0.442 4.562 4.120 0.000 0.000 0.299 229 V C 1.263 177.478 176.094 0.202 0.000 1.054 229 V CA 0.078 62.435 62.300 0.095 0.000 1.077 229 V CB 1.769 33.690 31.823 0.164 0.000 0.972 229 V HN 0.691 nan 8.190 nan 0.000 0.484 230 V N 6.348 126.374 119.914 0.186 0.000 2.389 230 V HA 0.178 4.298 4.120 0.000 0.000 0.264 230 V C 1.013 177.135 176.094 0.047 0.000 1.049 230 V CA -0.036 62.290 62.300 0.044 0.000 0.932 230 V CB 0.576 32.210 31.823 -0.315 0.000 1.011 230 V HN 0.763 nan 8.190 nan 0.000 0.475 231 L N 5.026 126.247 121.223 -0.004 0.000 1.994 231 L HA 0.082 4.422 4.340 0.000 0.000 0.208 231 L C 1.103 178.006 176.870 0.056 0.000 1.071 231 L CA 1.997 56.774 54.840 -0.106 0.000 0.745 231 L CB -0.836 41.117 42.059 -0.177 0.000 0.892 231 L HN 1.006 nan 8.230 nan 0.000 0.431 232 S N -2.636 113.109 115.700 0.075 0.000 2.645 232 S HA 0.246 4.716 4.470 0.000 0.000 0.268 232 S C -0.689 173.967 174.600 0.092 0.000 1.110 232 S CA -0.730 57.636 58.200 0.276 0.000 0.823 232 S CB 1.453 64.874 63.200 0.368 0.000 1.091 232 S HN 0.105 nan 8.310 nan 0.000 0.466 233 M N 1.948 121.689 119.600 0.236 0.000 2.986 233 M HA 0.362 4.843 4.480 0.000 0.000 0.241 233 M C -2.214 174.172 176.300 0.144 0.000 1.191 233 M CA -1.682 53.712 55.300 0.157 0.000 1.143 233 M CB -0.008 32.746 32.600 0.257 0.000 1.242 233 M HN 0.506 nan 8.290 nan 0.000 0.543 234 P HA -0.318 nan 4.420 nan 0.000 0.230 234 P C -1.748 175.570 177.300 0.030 0.000 0.769 234 P CA 2.665 65.817 63.100 0.088 0.000 1.097 234 P CB -1.492 30.291 31.700 0.139 0.000 0.679 235 P HA 0.009 nan 4.420 nan 0.000 0.221 235 P C 1.304 178.542 177.300 -0.103 0.000 1.155 235 P CA 1.035 64.114 63.100 -0.035 0.000 0.812 235 P CB -0.217 31.477 31.700 -0.010 0.000 0.801 236 I N -1.004 119.532 120.570 -0.056 0.000 2.405 236 I HA 0.041 4.211 4.170 0.000 0.000 0.236 236 I C 0.951 176.963 176.117 -0.175 0.000 1.071 236 I CA 0.900 62.133 61.300 -0.111 0.000 1.398 236 I CB -0.793 37.217 38.000 0.018 0.000 1.162 236 I HN -0.152 nan 8.210 nan 0.000 0.432 237 I N -2.203 118.357 120.570 -0.017 0.000 3.006 237 I HA 0.482 4.652 4.170 0.000 0.000 0.306 237 I C -0.993 175.208 176.117 0.139 0.000 1.250 237 I CA -1.340 59.946 61.300 -0.024 0.000 0.996 237 I CB 1.005 38.967 38.000 -0.062 0.000 1.261 237 I HN -0.086 nan 8.210 nan 0.000 0.442 238 N N 0.806 119.572 118.700 0.110 0.000 2.476 238 N HA 0.690 5.430 4.740 0.000 0.000 0.276 238 N C -0.015 175.641 175.510 0.245 0.000 1.204 238 N CA -0.389 52.823 53.050 0.270 0.000 0.974 238 N CB 0.944 39.576 38.487 0.241 0.000 1.204 238 N HN 1.055 nan 8.380 nan 0.000 0.543 239 G N -0.822 108.250 108.800 0.454 0.000 2.403 239 G HA2 -0.014 3.946 3.960 0.000 0.000 0.259 239 G HA3 -0.014 3.946 3.960 0.000 0.000 0.259 239 G C 0.438 175.449 174.900 0.185 0.000 1.244 239 G CA -0.299 45.027 45.100 0.378 0.000 0.849 239 G HN 0.673 nan 8.290 nan 0.000 0.532 240 D N 0.864 121.310 120.400 0.077 0.000 2.264 240 D HA -0.178 4.462 4.640 0.000 0.000 0.208 240 D C 1.634 178.027 176.300 0.155 0.000 0.966 240 D CA 0.699 54.749 54.000 0.084 0.000 0.864 240 D CB 0.143 40.965 40.800 0.037 0.000 0.933 240 D HN 0.594 nan 8.370 nan 0.000 0.499 241 H N 0.923 120.056 119.070 0.104 0.000 2.326 241 H HA -0.045 4.511 4.556 0.000 0.000 0.301 241 H C 1.683 177.067 175.328 0.094 0.000 1.081 241 H CA 2.396 58.501 56.048 0.094 0.000 1.334 241 H CB -0.328 29.499 29.762 0.109 0.000 1.385 241 H HN 0.052 nan 8.280 nan 0.000 0.504 242 S N 0.206 115.893 115.700 -0.022 0.000 2.660 242 S HA 0.104 4.574 4.470 0.000 0.000 0.227 242 S C 0.972 175.638 174.600 0.109 0.000 0.948 242 S CA -0.578 57.594 58.200 -0.047 0.000 0.948 242 S CB -0.237 62.951 63.200 -0.020 0.000 0.779 242 S HN 0.387 nan 8.310 nan 0.000 0.487 243 R N 1.223 121.776 120.500 0.088 0.000 2.758 243 R HA 0.174 4.514 4.340 0.000 0.000 0.263 243 R C -0.704 175.622 176.300 0.043 0.000 1.010 243 R CA 0.001 56.154 56.100 0.088 0.000 1.114 243 R CB 0.108 30.445 30.300 0.062 0.000 0.985 243 R HN 0.396 nan 8.270 nan 0.000 0.439 244 I N 0.697 121.293 120.570 0.044 0.000 2.378 244 I HA 0.429 4.599 4.170 0.000 0.000 0.291 244 I C -0.478 175.632 176.117 -0.011 0.000 0.992 244 I CA -0.347 60.942 61.300 -0.019 0.000 1.154 244 I CB 1.919 39.893 38.000 -0.042 0.000 1.315 244 I HN 0.420 nan 8.210 nan 0.000 0.448 245 T N 3.543 117.980 114.554 -0.195 0.000 2.901 245 T HA 0.362 4.713 4.350 0.000 0.000 0.293 245 T C 1.411 175.746 174.700 -0.607 0.000 1.084 245 T CA -0.712 61.124 62.100 -0.439 0.000 1.008 245 T CB 2.149 70.831 68.868 -0.311 0.000 1.170 245 T HN 0.371 nan 8.240 nan 0.000 0.509 246 V N 1.657 121.056 119.914 -0.860 0.000 2.352 246 V HA -0.291 3.829 4.120 0.000 0.000 0.263 246 V C 1.909 177.849 176.094 -0.258 0.000 1.103 246 V CA 1.975 63.970 62.300 -0.508 0.000 1.099 246 V CB -0.682 30.928 31.823 -0.355 0.000 0.685 246 V HN 0.784 nan 8.190 nan 0.000 0.455 247 N N -1.007 117.551 118.700 -0.237 0.000 2.398 247 N HA 0.013 4.753 4.740 0.000 0.000 0.188 247 N C 0.723 176.158 175.510 -0.126 0.000 1.122 247 N CA 0.244 53.215 53.050 -0.132 0.000 0.866 247 N CB 0.023 38.448 38.487 -0.103 0.000 0.970 247 N HN 0.484 nan 8.380 nan 0.000 0.462 248 T N 1.059 115.484 114.554 -0.215 0.000 2.946 248 T HA 0.045 4.395 4.350 0.000 0.000 0.311 248 T C 1.406 176.059 174.700 -0.077 0.000 1.063 248 T CA 0.124 62.121 62.100 -0.172 0.000 1.139 248 T CB 1.774 70.482 68.868 -0.267 0.000 0.994 248 T HN 0.029 nan 8.240 nan 0.000 0.547 249 R N 1.734 122.221 120.500 -0.021 0.000 2.121 249 R HA 0.184 4.524 4.340 0.000 0.000 0.206 249 R C 0.149 176.483 176.300 0.057 0.000 1.094 249 R CA 0.721 56.840 56.100 0.033 0.000 1.055 249 R CB 0.154 30.471 30.300 0.028 0.000 0.964 249 R HN 0.662 nan 8.270 nan 0.000 0.473 250 N N 0.337 119.065 118.700 0.047 0.000 2.314 250 N HA 0.398 5.138 4.740 0.000 0.000 0.294 250 N C -0.981 174.575 175.510 0.076 0.000 1.029 250 N CA -0.401 52.694 53.050 0.076 0.000 0.845 250 N CB 2.511 41.050 38.487 0.088 0.000 1.321 250 N HN -0.065 nan 8.380 nan 0.000 0.481 251 I N 1.988 122.612 120.570 0.090 0.000 2.404 251 I HA 0.332 4.502 4.170 0.000 0.000 0.293 251 I C -1.020 175.190 176.117 0.154 0.000 0.992 251 I CA -0.812 60.542 61.300 0.091 0.000 1.149 251 I CB 1.317 39.330 38.000 0.021 0.000 1.315 251 I HN 0.444 nan 8.210 nan 0.000 0.446 252 F N 7.933 127.894 119.950 0.017 0.000 2.388 252 F HA 0.605 5.132 4.527 0.000 0.000 0.358 252 F C -0.661 175.106 175.800 -0.055 0.000 1.122 252 F CA -0.598 57.385 58.000 -0.028 0.000 1.056 252 F CB 0.654 39.606 39.000 -0.081 0.000 1.155 252 F HN 0.193 nan 8.300 nan 0.000 0.461 253 I N 6.400 126.604 120.570 -0.609 0.000 2.354 253 I HA 0.365 4.535 4.170 0.000 0.000 0.292 253 I C -0.516 175.120 176.117 -0.801 0.000 0.989 253 I CA -0.644 60.336 61.300 -0.533 0.000 1.188 253 I CB 1.504 39.342 38.000 -0.270 0.000 1.342 253 I HN 0.527 nan 8.210 nan 0.000 0.457 254 E N 6.838 126.685 120.200 -0.589 0.000 2.266 254 E HA 0.489 4.839 4.350 0.000 0.000 0.268 254 E C -1.997 174.391 176.600 -0.354 0.000 0.879 254 E CA -0.542 55.562 56.400 -0.492 0.000 0.762 254 E CB 2.220 31.747 29.700 -0.288 0.000 1.199 254 E HN 0.637 nan 8.360 nan 0.000 0.422 255 C N 2.819 121.895 119.300 -0.374 0.000 2.397 255 C HA 0.660 5.120 4.460 0.000 0.000 0.325 255 C C 0.034 174.817 174.990 -0.346 0.000 1.201 255 C CA -0.448 58.379 59.018 -0.319 0.000 1.377 255 C CB 0.772 28.318 27.740 -0.322 0.000 2.038 255 C HN 0.805 nan 8.230 nan 0.000 0.457 256 T N 0.526 114.915 114.554 -0.275 0.000 2.942 256 T HA 0.974 5.324 4.350 0.000 0.000 0.289 256 T C -0.113 174.549 174.700 -0.063 0.000 1.044 256 T CA 0.044 61.983 62.100 -0.268 0.000 1.023 256 T CB 2.093 70.759 68.868 -0.338 0.000 1.123 256 T HN 1.593 nan 8.240 nan 0.000 0.512 257 G N -0.102 108.738 108.800 0.067 0.000 2.320 257 G HA2 0.388 4.348 3.960 0.000 0.000 0.297 257 G HA3 0.388 4.348 3.960 0.000 0.000 0.297 257 G C 0.308 175.356 174.900 0.247 0.000 1.344 257 G CA 0.129 45.306 45.100 0.129 0.000 0.851 257 G HN 1.181 nan 8.290 nan 0.000 0.567 258 T N -2.909 111.773 114.554 0.213 0.000 3.051 258 T HA 0.205 4.555 4.350 0.000 0.000 0.255 258 T C 0.440 175.458 174.700 0.529 0.000 1.085 258 T CA 1.446 63.684 62.100 0.230 0.000 1.109 258 T CB 0.307 69.244 68.868 0.115 0.000 0.921 258 T HN 0.432 nan 8.240 nan 0.000 0.488 259 D N 0.409 121.052 120.400 0.405 0.000 2.454 259 D HA 0.240 4.880 4.640 0.000 0.000 0.225 259 D C 0.309 176.666 176.300 0.095 0.000 1.081 259 D CA -0.885 53.291 54.000 0.293 0.000 0.864 259 D CB 0.665 41.542 40.800 0.128 0.000 1.040 259 D HN 0.033 nan 8.370 nan 0.000 0.517 260 F N 3.206 122.879 119.950 -0.462 0.000 2.005 260 F HA -0.324 4.203 4.527 0.000 0.000 0.297 260 F C 2.445 178.030 175.800 -0.358 0.000 1.175 260 F CA 2.887 60.353 58.000 -0.891 0.000 1.192 260 F CB -0.823 37.380 39.000 -1.328 0.000 0.953 260 F HN 0.431 nan 8.300 nan 0.000 0.504 261 T N -0.787 113.913 114.554 0.243 0.000 2.680 261 T HA -0.322 4.028 4.350 0.000 0.000 0.268 261 T C 1.966 176.654 174.700 -0.021 0.000 1.033 261 T CA 2.022 64.216 62.100 0.158 0.000 1.152 261 T CB -0.780 68.147 68.868 0.098 0.000 0.859 261 T HN 0.351 nan 8.240 nan 0.000 0.452 262 K N 1.569 121.939 120.400 -0.051 0.000 2.009 262 K HA 0.012 4.332 4.320 0.000 0.000 0.210 262 K C 2.947 179.445 176.600 -0.170 0.000 1.049 262 K CA 1.349 57.572 56.287 -0.107 0.000 0.929 262 K CB -0.674 31.778 32.500 -0.080 0.000 0.714 262 K HN 0.461 nan 8.250 nan 0.000 0.440 263 A N 2.030 124.734 122.820 -0.193 0.000 1.873 263 A HA -0.268 4.052 4.320 0.000 0.000 0.218 263 A C 2.101 179.513 177.584 -0.286 0.000 1.193 263 A CA 2.065 53.949 52.037 -0.255 0.000 0.629 263 A CB -0.582 18.237 19.000 -0.301 0.000 0.826 263 A HN 0.287 nan 8.150 nan 0.000 0.447 264 K N -0.848 119.360 120.400 -0.320 0.000 2.127 264 K HA -0.184 4.136 4.320 0.000 0.000 0.208 264 K C 1.751 178.278 176.600 -0.121 0.000 1.047 264 K CA 1.757 57.916 56.287 -0.214 0.000 0.927 264 K CB -0.214 32.233 32.500 -0.088 0.000 0.716 264 K HN 0.443 nan 8.250 nan 0.000 0.450 265 I N 0.413 120.902 120.570 -0.136 0.000 2.277 265 I HA -0.190 3.980 4.170 0.000 0.000 0.243 265 I C 2.265 178.265 176.117 -0.195 0.000 1.094 265 I CA 0.855 62.071 61.300 -0.141 0.000 1.393 265 I CB -0.914 36.992 38.000 -0.158 0.000 1.078 265 I HN -0.004 nan 8.210 nan 0.000 0.417 266 V N 1.371 121.138 119.914 -0.245 0.000 2.324 266 V HA -0.306 3.814 4.120 0.000 0.000 0.250 266 V C 2.585 178.541 176.094 -0.230 0.000 1.060 266 V CA 1.717 63.855 62.300 -0.270 0.000 1.042 266 V CB -0.782 30.868 31.823 -0.288 0.000 0.650 266 V HN 0.380 nan 8.190 nan 0.000 0.450 267 L N 0.041 121.135 121.223 -0.214 0.000 1.955 267 L HA -0.263 4.077 4.340 0.000 0.000 0.213 267 L C 2.391 179.184 176.870 -0.128 0.000 1.072 267 L CA 2.495 57.225 54.840 -0.184 0.000 0.755 267 L CB -0.587 41.363 42.059 -0.182 0.000 0.888 267 L HN 0.319 nan 8.230 nan 0.000 0.432 268 D N -0.031 120.307 120.400 -0.104 0.000 2.149 268 D HA -0.266 4.374 4.640 0.000 0.000 0.194 268 D C 2.175 178.397 176.300 -0.130 0.000 1.001 268 D CA 1.583 55.528 54.000 -0.092 0.000 0.849 268 D CB -0.104 40.647 40.800 -0.083 0.000 0.939 268 D HN 0.258 nan 8.370 nan 0.000 0.449 269 I N 0.444 120.928 120.570 -0.142 0.000 2.127 269 I HA -0.222 3.948 4.170 0.000 0.000 0.241 269 I C 2.357 178.419 176.117 -0.092 0.000 1.075 269 I CA 1.075 62.295 61.300 -0.133 0.000 1.334 269 I CB -0.771 37.152 38.000 -0.128 0.000 1.040 269 I HN 0.124 nan 8.210 nan 0.000 0.405 270 I N -0.176 120.334 120.570 -0.099 0.000 2.099 270 I HA -0.288 3.882 4.170 0.000 0.000 0.239 270 I C 2.692 178.858 176.117 0.082 0.000 1.066 270 I CA 1.217 62.484 61.300 -0.056 0.000 1.324 270 I CB -0.543 37.353 38.000 -0.173 0.000 1.037 270 I HN 0.007 nan 8.210 nan 0.000 0.401 271 V N -0.021 119.915 119.914 0.037 0.000 2.407 271 V HA -0.300 3.820 4.120 0.000 0.000 0.248 271 V C 2.568 178.719 176.094 0.096 0.000 1.055 271 V CA 2.640 64.998 62.300 0.096 0.000 1.049 271 V CB -0.245 31.608 31.823 0.050 0.000 0.662 271 V HN 0.524 nan 8.190 nan 0.000 0.455 272 T N -1.419 113.116 114.554 -0.032 0.000 2.904 272 T HA -0.151 4.199 4.350 0.000 0.000 0.267 272 T C 1.707 176.355 174.700 -0.087 0.000 1.059 272 T CA 1.796 63.781 62.100 -0.192 0.000 1.137 272 T CB -0.087 68.433 68.868 -0.580 0.000 0.879 272 T HN 0.360 nan 8.240 nan 0.000 0.467 273 M N 0.139 119.719 119.600 -0.033 0.000 2.064 273 M HA 0.210 4.690 4.480 0.000 0.000 0.260 273 M C 1.136 177.349 176.300 -0.145 0.000 1.073 273 M CA 1.671 56.940 55.300 -0.051 0.000 1.124 273 M CB -0.429 32.166 32.600 -0.008 0.000 1.326 273 M HN 0.287 nan 8.290 nan 0.000 0.410 274 F N -0.468 119.489 119.950 0.010 0.000 2.797 274 F HA 0.113 4.640 4.527 0.000 0.000 0.302 274 F C 2.187 177.938 175.800 -0.082 0.000 1.130 274 F CA 0.573 58.548 58.000 -0.040 0.000 1.387 274 F CB -0.674 38.469 39.000 0.239 0.000 1.107 274 F HN 0.261 nan 8.300 nan 0.000 0.577 275 S N -0.681 115.096 115.700 0.128 0.000 2.595 275 S HA -0.180 4.290 4.470 0.000 0.000 0.235 275 S C 1.703 176.167 174.600 -0.226 0.000 0.974 275 S CA 0.768 59.019 58.200 0.085 0.000 0.942 275 S CB -0.602 62.740 63.200 0.237 0.000 0.766 275 S HN 0.611 nan 8.310 nan 0.000 0.536 276 E N 0.407 120.316 120.200 -0.486 0.000 2.347 276 E HA -0.078 4.272 4.350 0.000 0.000 0.196 276 E C 0.475 176.748 176.600 -0.545 0.000 1.008 276 E CA 0.618 56.427 56.400 -0.985 0.000 0.852 276 E CB -0.058 29.148 29.700 -0.823 0.000 0.783 276 E HN 0.893 nan 8.360 nan 0.000 0.505 277 Y N -0.898 119.280 120.300 -0.204 0.000 2.507 277 Y HA 0.209 4.759 4.550 0.000 0.000 0.254 277 Y C 0.697 176.546 175.900 -0.085 0.000 1.171 277 Y CA -1.297 56.721 58.100 -0.137 0.000 1.238 277 Y CB 0.531 38.917 38.460 -0.123 0.000 1.148 277 Y HN 0.029 nan 8.280 nan 0.000 0.525 278 C N 1.053 120.381 119.300 0.048 0.000 2.534 278 C HA -0.013 4.447 4.460 0.000 0.000 0.385 278 C C 2.267 177.274 174.990 0.028 0.000 1.264 278 C CA -0.261 58.789 59.018 0.054 0.000 2.342 278 C CB 1.071 28.845 27.740 0.057 0.000 2.564 278 C HN 0.607 nan 8.230 nan 0.000 0.603 279 E N 1.749 121.974 120.200 0.043 0.000 2.070 279 E HA -0.247 4.103 4.350 0.000 0.000 0.197 279 E C 1.079 177.694 176.600 0.024 0.000 1.004 279 E CA 1.240 57.660 56.400 0.033 0.000 0.805 279 E CB -0.074 29.650 29.700 0.040 0.000 0.744 279 E HN 0.673 nan 8.360 nan 0.000 0.451 280 N N 1.626 120.346 118.700 0.034 0.000 3.298 280 N HA -0.046 4.694 4.740 0.000 0.000 0.292 280 N C -1.070 174.457 175.510 0.028 0.000 1.271 280 N CA -0.015 53.057 53.050 0.038 0.000 1.184 280 N CB 0.148 38.666 38.487 0.053 0.000 1.452 280 N HN 0.257 nan 8.380 nan 0.000 0.534 281 Q N 1.509 121.297 119.800 -0.020 0.000 2.873 281 Q HA -0.209 4.131 4.340 0.000 0.000 0.385 281 Q C -0.450 175.540 176.000 -0.016 0.000 1.117 281 Q CA 0.900 56.622 55.803 -0.136 0.000 1.167 281 Q CB -0.098 28.524 28.738 -0.193 0.000 1.105 281 Q HN 0.552 nan 8.270 nan 0.000 0.444 282 F N 0.933 120.926 119.950 0.072 0.000 2.983 282 F HA -0.279 4.248 4.527 0.000 0.000 0.288 282 F C 0.086 175.956 175.800 0.117 0.000 0.980 282 F CA 0.922 58.985 58.000 0.105 0.000 0.965 282 F CB -1.419 37.590 39.000 0.015 0.000 0.967 282 F HN 0.526 nan 8.300 nan 0.000 0.800 283 T N 0.431 115.128 114.554 0.239 0.000 2.933 283 T HA 0.732 5.083 4.350 0.000 0.000 0.305 283 T C -0.858 173.944 174.700 0.170 0.000 1.092 283 T CA -0.583 61.629 62.100 0.187 0.000 1.008 283 T CB 1.732 70.676 68.868 0.127 0.000 1.102 283 T HN 0.023 nan 8.240 nan 0.000 0.469 284 V N 4.199 124.210 119.914 0.161 0.000 2.540 284 V HA 0.474 4.594 4.120 0.000 0.000 0.302 284 V C 0.075 176.241 176.094 0.120 0.000 1.035 284 V CA -0.936 61.449 62.300 0.141 0.000 0.873 284 V CB 1.716 33.624 31.823 0.142 0.000 0.992 284 V HN 0.931 nan 8.190 nan 0.000 0.428 285 E N 3.694 123.962 120.200 0.113 0.000 2.217 285 E HA 0.514 4.864 4.350 0.000 0.000 0.279 285 E C 0.454 177.123 176.600 0.115 0.000 1.068 285 E CA -0.323 56.143 56.400 0.111 0.000 0.882 285 E CB 1.072 30.841 29.700 0.114 0.000 1.039 285 E HN 0.896 nan 8.360 nan 0.000 0.418 286 A N 3.582 126.470 122.820 0.113 0.000 2.567 286 A HA 0.393 4.713 4.320 0.000 0.000 0.236 286 A C -0.076 177.595 177.584 0.146 0.000 1.088 286 A CA 0.646 52.757 52.037 0.123 0.000 0.776 286 A CB 0.253 19.316 19.000 0.105 0.000 1.033 286 A HN 0.755 nan 8.150 nan 0.000 0.513 287 A N 0.301 123.226 122.820 0.175 0.000 2.520 287 A HA 0.620 4.940 4.320 0.000 0.000 0.298 287 A C -0.622 177.108 177.584 0.244 0.000 1.051 287 A CA -0.369 51.791 52.037 0.204 0.000 0.690 287 A CB 1.038 20.145 19.000 0.178 0.000 1.281 287 A HN 0.883 nan 8.150 nan 0.000 0.402 288 E N 1.791 122.129 120.200 0.229 0.000 2.081 288 E HA 0.522 4.872 4.350 0.000 0.000 0.276 288 E C -1.289 175.458 176.600 0.245 0.000 0.950 288 E CA -0.370 56.169 56.400 0.233 0.000 0.776 288 E CB 1.086 30.888 29.700 0.169 0.000 1.094 288 E HN 0.419 nan 8.360 nan 0.000 0.402 289 V N 5.223 125.335 119.914 0.329 0.000 2.394 289 V HA 0.243 4.363 4.120 0.000 0.000 0.282 289 V C -0.151 176.070 176.094 0.212 0.000 1.031 289 V CA -0.723 61.711 62.300 0.223 0.000 0.881 289 V CB 1.547 33.468 31.823 0.163 0.000 0.982 289 V HN 0.473 nan 8.190 nan 0.000 0.451 290 V N 5.875 125.851 119.914 0.103 0.000 2.370 290 V HA 0.460 4.580 4.120 0.000 0.000 0.283 290 V C -0.198 175.947 176.094 0.086 0.000 1.023 290 V CA -0.497 61.872 62.300 0.115 0.000 0.857 290 V CB 1.191 33.072 31.823 0.096 0.000 0.985 290 V HN 0.610 nan 8.190 nan 0.000 0.443 291 F N 5.701 125.717 119.950 0.110 0.000 2.375 291 F HA 0.357 4.884 4.527 0.000 0.000 0.313 291 F C -1.049 174.831 175.800 0.134 0.000 1.176 291 F CA -1.664 56.445 58.000 0.180 0.000 1.142 291 F CB 0.530 39.693 39.000 0.271 0.000 1.275 291 F HN 0.344 nan 8.300 nan 0.000 0.544 292 P HA -0.190 nan 4.420 nan 0.000 0.219 292 P C 1.414 178.829 177.300 0.192 0.000 1.146 292 P CA 1.238 64.454 63.100 0.194 0.000 0.808 292 P CB 0.037 31.841 31.700 0.173 0.000 0.779 293 N N -0.370 118.488 118.700 0.263 0.000 2.272 293 N HA -0.167 4.573 4.740 0.000 0.000 0.185 293 N C 1.491 177.091 175.510 0.150 0.000 1.014 293 N CA 1.888 55.056 53.050 0.197 0.000 0.870 293 N CB -0.480 38.139 38.487 0.220 0.000 0.975 293 N HN 0.184 nan 8.380 nan 0.000 0.433 294 G N -0.079 108.817 108.800 0.161 0.000 2.234 294 G HA2 -0.208 3.753 3.960 0.000 0.000 0.235 294 G HA3 -0.208 3.753 3.960 0.000 0.000 0.235 294 G C 0.045 174.997 174.900 0.087 0.000 0.997 294 G CA 0.148 45.313 45.100 0.109 0.000 0.623 294 G HN 0.327 nan 8.290 nan 0.000 0.514 295 K N 0.847 121.299 120.400 0.087 0.000 2.107 295 K HA 0.665 4.985 4.320 0.000 0.000 0.251 295 K C -0.161 176.360 176.600 -0.132 0.000 1.012 295 K CA -0.079 56.206 56.287 -0.004 0.000 0.920 295 K CB 1.314 33.831 32.500 0.028 0.000 1.033 295 K HN 0.172 nan 8.250 nan 0.000 0.478 296 S N 1.751 117.338 115.700 -0.187 0.000 2.552 296 S HA 0.356 4.826 4.470 0.000 0.000 0.314 296 S C -0.896 173.597 174.600 -0.179 0.000 1.099 296 S CA -0.890 57.221 58.200 -0.149 0.000 1.070 296 S CB 0.709 63.917 63.200 0.014 0.000 0.998 296 S HN 0.383 nan 8.310 nan 0.000 0.474 297 H N 1.084 120.327 119.070 0.289 0.000 2.524 297 H HA 0.470 5.026 4.556 0.000 0.000 0.353 297 H C -0.188 175.188 175.328 0.080 0.000 1.136 297 H CA -0.622 55.509 56.048 0.138 0.000 1.193 297 H CB 1.126 30.991 29.762 0.172 0.000 1.558 297 H HN 0.382 nan 8.280 nan 0.000 0.515 298 T N 2.920 117.461 114.554 -0.021 0.000 2.882 298 T HA 0.482 4.832 4.350 0.000 0.000 0.287 298 T C -0.191 174.325 174.700 -0.308 0.000 0.992 298 T CA -0.199 61.888 62.100 -0.021 0.000 1.076 298 T CB 0.259 69.128 68.868 0.002 0.000 0.961 298 T HN 0.262 nan 8.240 nan 0.000 0.490 299 F N 2.104 122.118 119.950 0.107 0.000 2.643 299 F HA 0.509 5.036 4.527 0.000 0.000 0.314 299 F C -2.224 173.601 175.800 0.041 0.000 1.096 299 F CA -2.324 55.716 58.000 0.066 0.000 0.953 299 F CB 1.989 41.010 39.000 0.035 0.000 1.345 299 F HN 0.309 nan 8.300 nan 0.000 0.468 300 P HA 0.154 nan 4.420 nan 0.000 0.276 300 P C -1.312 176.086 177.300 0.163 0.000 1.244 300 P CA -0.445 62.826 63.100 0.285 0.000 0.801 300 P CB 0.893 32.677 31.700 0.141 0.000 1.006 301 E N 1.697 121.984 120.200 0.145 0.000 2.069 301 E HA 0.235 4.585 4.350 0.000 0.000 0.254 301 E C -0.188 176.463 176.600 0.085 0.000 1.088 301 E CA -0.534 55.888 56.400 0.037 0.000 1.017 301 E CB -0.669 29.010 29.700 -0.034 0.000 1.226 301 E HN 0.320 nan 8.360 nan 0.000 0.458 302 L N 2.730 124.022 121.223 0.114 0.000 2.694 302 L HA -0.003 4.337 4.340 0.000 0.000 0.287 302 L C 0.594 177.592 176.870 0.214 0.000 1.249 302 L CA -0.223 54.712 54.840 0.157 0.000 1.177 302 L CB -0.575 41.627 42.059 0.239 0.000 1.435 302 L HN 0.556 nan 8.230 nan 0.000 0.440 303 A N 3.459 126.346 122.820 0.112 0.000 2.524 303 A HA 0.152 4.472 4.320 0.000 0.000 0.250 303 A C -0.674 176.964 177.584 0.090 0.000 1.078 303 A CA 0.268 52.366 52.037 0.102 0.000 0.761 303 A CB -0.188 18.834 19.000 0.035 0.000 1.012 303 A HN 0.512 nan 8.150 nan 0.000 0.500 304 Y N 2.516 122.831 120.300 0.024 0.000 2.555 304 Y HA 0.326 4.876 4.550 0.000 0.000 0.326 304 Y C 0.595 176.506 175.900 0.018 0.000 0.984 304 Y CA -0.261 57.857 58.100 0.030 0.000 1.298 304 Y CB 1.158 39.640 38.460 0.037 0.000 1.094 304 Y HN 0.727 nan 8.280 nan 0.000 0.500 305 R N 2.283 122.822 120.500 0.064 0.000 2.490 305 R HA 0.415 4.755 4.340 0.000 0.000 0.278 305 R C -0.348 175.986 176.300 0.056 0.000 1.069 305 R CA -0.569 55.559 56.100 0.047 0.000 1.080 305 R CB 0.911 31.216 30.300 0.008 0.000 1.030 305 R HN 0.411 nan 8.270 nan 0.000 0.491 306 K N 2.244 122.673 120.400 0.047 0.000 2.679 306 K HA 0.137 4.457 4.320 0.000 0.000 0.188 306 K C -0.756 175.856 176.600 0.020 0.000 1.055 306 K CA -0.133 56.179 56.287 0.042 0.000 1.006 306 K CB 0.923 33.452 32.500 0.049 0.000 1.317 306 K HN 0.538 nan 8.250 nan 0.000 0.584 307 E N 1.466 121.671 120.200 0.008 0.000 2.345 307 E HA 0.268 4.618 4.350 0.000 0.000 0.259 307 E C -0.387 176.208 176.600 -0.008 0.000 1.117 307 E CA -0.359 56.038 56.400 -0.006 0.000 0.913 307 E CB 1.322 31.010 29.700 -0.020 0.000 1.057 307 E HN 0.211 nan 8.360 nan 0.000 0.432 308 M N 2.036 121.627 119.600 -0.016 0.000 2.395 308 M HA 0.387 4.867 4.480 0.000 0.000 0.307 308 M C -1.873 174.409 176.300 -0.030 0.000 1.091 308 M CA -0.775 54.514 55.300 -0.017 0.000 0.919 308 M CB 1.713 34.306 32.600 -0.011 0.000 1.662 308 M HN 0.276 nan 8.290 nan 0.000 0.440 309 V N 4.614 124.509 119.914 -0.031 0.000 2.789 309 V HA 0.555 4.675 4.120 0.000 0.000 0.311 309 V C -0.327 175.747 176.094 -0.033 0.000 1.073 309 V CA -0.937 61.338 62.300 -0.042 0.000 0.921 309 V CB 2.268 34.060 31.823 -0.052 0.000 1.009 309 V HN 0.851 nan 8.190 nan 0.000 0.426 310 R N 2.099 122.579 120.500 -0.033 0.000 2.389 310 R HA 0.439 4.779 4.340 0.000 0.000 0.295 310 R C 1.326 177.607 176.300 -0.032 0.000 1.075 310 R CA 0.264 56.347 56.100 -0.028 0.000 1.005 310 R CB 1.094 31.378 30.300 -0.025 0.000 0.987 310 R HN 0.927 nan 8.270 nan 0.000 0.452 311 A N 3.656 126.458 122.820 -0.030 0.000 1.917 311 A HA -0.239 4.081 4.320 0.000 0.000 0.219 311 A C 1.428 178.988 177.584 -0.041 0.000 1.182 311 A CA 1.672 53.687 52.037 -0.035 0.000 0.633 311 A CB -0.259 18.721 19.000 -0.033 0.000 0.819 311 A HN 0.782 nan 8.150 nan 0.000 0.448 312 D N -0.567 119.812 120.400 -0.035 0.000 2.149 312 D HA -0.158 4.482 4.640 0.000 0.000 0.198 312 D C 1.835 178.112 176.300 -0.038 0.000 0.990 312 D CA 1.505 55.484 54.000 -0.036 0.000 0.839 312 D CB -0.263 40.520 40.800 -0.028 0.000 0.948 312 D HN 0.395 nan 8.370 nan 0.000 0.460 313 L N 1.327 122.528 121.223 -0.036 0.000 1.976 313 L HA -0.159 4.181 4.340 0.000 0.000 0.209 313 L C 2.323 179.167 176.870 -0.044 0.000 1.071 313 L CA 1.419 56.237 54.840 -0.037 0.000 0.746 313 L CB -0.686 41.349 42.059 -0.039 0.000 0.890 313 L HN -0.035 nan 8.230 nan 0.000 0.432 314 I N -0.030 120.511 120.570 -0.049 0.000 2.145 314 I HA -0.392 3.778 4.170 0.000 0.000 0.244 314 I C 2.281 178.359 176.117 -0.065 0.000 1.075 314 I CA 1.607 62.875 61.300 -0.054 0.000 1.332 314 I CB -0.749 37.219 38.000 -0.054 0.000 1.033 314 I HN 0.437 nan 8.210 nan 0.000 0.410 315 N N 1.086 119.744 118.700 -0.071 0.000 2.025 315 N HA -0.229 4.511 4.740 0.000 0.000 0.194 315 N C 1.833 177.304 175.510 -0.064 0.000 1.044 315 N CA 1.393 54.394 53.050 -0.082 0.000 0.851 315 N CB -0.447 37.994 38.487 -0.077 0.000 1.036 315 N HN 0.335 nan 8.380 nan 0.000 0.422 316 K N 0.889 121.259 120.400 -0.049 0.000 2.281 316 K HA -0.106 4.214 4.320 0.000 0.000 0.203 316 K C 1.460 178.036 176.600 -0.038 0.000 1.046 316 K CA 1.065 57.329 56.287 -0.039 0.000 0.938 316 K CB 0.235 32.716 32.500 -0.031 0.000 0.737 316 K HN -0.002 nan 8.250 nan 0.000 0.458 317 K N -0.104 120.271 120.400 -0.042 0.000 2.168 317 K HA 0.019 4.339 4.320 0.000 0.000 0.201 317 K C 2.015 178.585 176.600 -0.050 0.000 1.049 317 K CA 0.533 56.796 56.287 -0.039 0.000 0.974 317 K CB 0.036 32.516 32.500 -0.034 0.000 0.792 317 K HN -0.019 nan 8.250 nan 0.000 0.463 318 V N 0.029 119.908 119.914 -0.058 0.000 2.407 318 V HA -0.032 4.088 4.120 0.000 0.000 0.245 318 V C 1.232 177.287 176.094 -0.066 0.000 1.041 318 V CA 1.655 63.915 62.300 -0.067 0.000 1.040 318 V CB -0.390 31.394 31.823 -0.065 0.000 0.671 318 V HN 0.609 nan 8.190 nan 0.000 0.455 319 G N 0.760 109.524 108.800 -0.060 0.000 2.181 319 G HA2 -0.130 3.830 3.960 0.000 0.000 0.152 319 G HA3 -0.130 3.830 3.960 0.000 0.000 0.152 319 G C -0.166 174.708 174.900 -0.043 0.000 1.026 319 G CA 0.015 45.088 45.100 -0.046 0.000 0.699 319 G HN 0.703 nan 8.290 nan 0.000 0.497 320 I N -3.775 116.745 120.570 -0.085 0.000 3.042 320 I HA 0.872 5.042 4.170 0.000 0.000 0.310 320 I C -0.126 175.913 176.117 -0.130 0.000 1.117 320 I CA -1.983 59.239 61.300 -0.130 0.000 1.003 320 I CB 1.985 39.792 38.000 -0.322 0.000 1.228 320 I HN -0.081 nan 8.210 nan 0.000 0.443 321 R N 2.201 122.629 120.500 -0.121 0.000 2.738 321 R HA 0.337 4.677 4.340 0.000 0.000 0.280 321 R C -0.914 175.329 176.300 -0.096 0.000 1.456 321 R CA -0.500 55.546 56.100 -0.090 0.000 1.612 321 R CB 0.712 30.983 30.300 -0.049 0.000 1.286 321 R HN 0.574 nan 8.270 nan 0.000 0.660 322 E N 1.099 121.211 120.200 -0.147 0.000 2.283 322 E HA 0.108 4.458 4.350 0.000 0.000 0.267 322 E C 0.341 176.893 176.600 -0.080 0.000 1.045 322 E CA -0.222 56.103 56.400 -0.124 0.000 0.884 322 E CB 1.433 31.013 29.700 -0.200 0.000 1.106 322 E HN 0.228 nan 8.360 nan 0.000 0.408 323 T N -1.220 113.303 114.554 -0.051 0.000 2.913 323 T HA 0.139 4.489 4.350 0.000 0.000 0.297 323 T C -1.512 173.166 174.700 -0.036 0.000 1.029 323 T CA -1.486 60.592 62.100 -0.036 0.000 1.104 323 T CB 1.121 69.976 68.868 -0.022 0.000 0.964 323 T HN 0.132 nan 8.240 nan 0.000 0.532 324 P HA -0.201 nan 4.420 nan 0.000 0.216 324 P C 1.258 178.546 177.300 -0.019 0.000 1.150 324 P CA 1.349 64.433 63.100 -0.026 0.000 0.843 324 P CB 0.173 31.860 31.700 -0.022 0.000 0.787 325 E N -0.190 120.000 120.200 -0.016 0.000 2.077 325 E HA -0.184 4.166 4.350 0.000 0.000 0.193 325 E C 1.866 178.461 176.600 -0.009 0.000 0.989 325 E CA 1.037 57.431 56.400 -0.010 0.000 0.800 325 E CB -0.225 29.470 29.700 -0.009 0.000 0.746 325 E HN 0.162 nan 8.360 nan 0.000 0.452 326 N N 0.433 119.126 118.700 -0.011 0.000 2.270 326 N HA -0.118 4.622 4.740 0.000 0.000 0.181 326 N C 1.863 177.369 175.510 -0.007 0.000 1.016 326 N CA 0.465 53.512 53.050 -0.005 0.000 0.870 326 N CB -0.185 38.301 38.487 -0.002 0.000 0.979 326 N HN 0.145 nan 8.380 nan 0.000 0.431 327 L N 1.618 122.826 121.223 -0.024 0.000 2.042 327 L HA -0.085 4.255 4.340 0.000 0.000 0.210 327 L C 2.342 179.209 176.870 -0.005 0.000 1.076 327 L CA 1.260 56.084 54.840 -0.028 0.000 0.749 327 L CB -1.041 40.993 42.059 -0.042 0.000 0.893 327 L HN 0.091 nan 8.230 nan 0.000 0.432 328 A N -0.895 121.922 122.820 -0.004 0.000 1.883 328 A HA -0.265 4.055 4.320 0.000 0.000 0.217 328 A C 2.327 179.919 177.584 0.013 0.000 1.186 328 A CA 1.946 53.986 52.037 0.005 0.000 0.624 328 A CB -0.464 18.537 19.000 0.001 0.000 0.822 328 A HN 0.417 nan 8.150 nan 0.000 0.444 329 K N -0.455 119.950 120.400 0.009 0.000 2.044 329 K HA -0.128 4.192 4.320 0.000 0.000 0.210 329 K C 1.916 178.530 176.600 0.024 0.000 1.049 329 K CA 1.373 57.666 56.287 0.010 0.000 0.927 329 K CB -0.403 32.100 32.500 0.005 0.000 0.713 329 K HN 0.333 nan 8.250 nan 0.000 0.443 330 L N 1.104 122.351 121.223 0.039 0.000 1.956 330 L HA -0.229 4.111 4.340 0.000 0.000 0.216 330 L C 2.460 179.381 176.870 0.085 0.000 1.073 330 L CA 1.765 56.649 54.840 0.073 0.000 0.762 330 L CB -1.190 40.921 42.059 0.087 0.000 0.889 330 L HN 0.292 nan 8.230 nan 0.000 0.433 331 L N -0.738 120.523 121.223 0.065 0.000 2.051 331 L HA -0.290 4.050 4.340 0.000 0.000 0.214 331 L C 2.554 179.471 176.870 0.078 0.000 1.076 331 L CA 1.725 56.605 54.840 0.068 0.000 0.758 331 L CB -0.942 41.141 42.059 0.041 0.000 0.890 331 L HN 0.377 nan 8.230 nan 0.000 0.433 332 T N -0.705 113.883 114.554 0.056 0.000 2.674 332 T HA -0.201 4.150 4.350 0.000 0.000 0.265 332 T C 1.918 176.644 174.700 0.044 0.000 1.039 332 T CA 1.286 63.413 62.100 0.044 0.000 1.150 332 T CB -0.218 68.661 68.868 0.018 0.000 0.864 332 T HN 0.307 nan 8.240 nan 0.000 0.427 333 R N 0.190 120.720 120.500 0.050 0.000 2.261 333 R HA 0.007 4.347 4.340 0.000 0.000 0.236 333 R C 1.614 178.025 176.300 0.185 0.000 1.141 333 R CA 0.947 57.087 56.100 0.067 0.000 1.001 333 R CB -0.243 30.083 30.300 0.045 0.000 0.866 333 R HN 0.250 nan 8.270 nan 0.000 0.468 334 M N -1.265 118.455 119.600 0.201 0.000 2.453 334 M HA 0.091 4.571 4.480 0.000 0.000 0.239 334 M C -0.399 176.081 176.300 0.300 0.000 1.151 334 M CA 0.296 55.755 55.300 0.264 0.000 0.989 334 M CB 0.007 32.726 32.600 0.198 0.000 1.548 334 M HN 0.196 nan 8.290 nan 0.000 0.479 335 Y N -2.944 117.418 120.300 0.103 0.000 4.168 335 Y HA -0.299 4.251 4.550 0.000 0.000 0.342 335 Y C -0.149 175.775 175.900 0.040 0.000 1.201 335 Y CA 0.330 58.469 58.100 0.066 0.000 1.722 335 Y CB -1.186 37.310 38.460 0.059 0.000 0.841 335 Y HN 0.054 nan 8.280 nan 0.000 0.405 336 L N 2.820 124.157 121.223 0.190 0.000 2.404 336 L HA 0.109 4.449 4.340 0.000 0.000 0.277 336 L C 0.633 177.555 176.870 0.087 0.000 1.184 336 L CA 0.255 55.161 54.840 0.111 0.000 1.013 336 L CB 0.224 42.327 42.059 0.073 0.000 1.318 336 L HN 0.033 nan 8.230 nan 0.000 0.435 337 K N 2.280 122.736 120.400 0.094 0.000 2.402 337 K HA 0.091 4.411 4.320 0.000 0.000 0.279 337 K C -0.258 176.373 176.600 0.052 0.000 1.082 337 K CA 0.120 56.447 56.287 0.067 0.000 1.080 337 K CB 0.357 32.904 32.500 0.078 0.000 0.899 337 K HN 0.476 nan 8.250 nan 0.000 0.469 338 S N 3.240 118.961 115.700 0.036 0.000 2.621 338 S HA 0.369 4.839 4.470 0.000 0.000 0.302 338 S C -0.980 173.630 174.600 0.016 0.000 1.093 338 S CA -0.845 57.370 58.200 0.025 0.000 1.017 338 S CB 1.920 65.132 63.200 0.020 0.000 1.077 338 S HN 0.677 nan 8.310 nan 0.000 0.517 339 E N 1.147 121.354 120.200 0.011 0.000 2.321 339 E HA 0.383 4.733 4.350 0.000 0.000 0.281 339 E C -1.546 175.055 176.600 0.002 0.000 0.910 339 E CA -0.536 55.868 56.400 0.006 0.000 0.770 339 E CB 1.386 31.091 29.700 0.007 0.000 1.225 339 E HN 0.370 nan 8.360 nan 0.000 0.417 340 V N 4.908 124.821 119.914 -0.002 0.000 2.811 340 V HA 0.123 4.243 4.120 0.000 0.000 0.302 340 V C 0.613 176.705 176.094 -0.004 0.000 1.063 340 V CA 0.262 62.559 62.300 -0.005 0.000 1.088 340 V CB 0.878 32.697 31.823 -0.007 0.000 0.982 340 V HN 0.618 nan 8.190 nan 0.000 0.485 341 I N 4.608 125.175 120.570 -0.005 0.000 2.317 341 I HA 0.358 4.528 4.170 0.000 0.000 0.286 341 I C 1.391 177.505 176.117 -0.005 0.000 1.119 341 I CA 0.551 61.849 61.300 -0.004 0.000 1.228 341 I CB -0.046 37.951 38.000 -0.004 0.000 1.476 341 I HN 0.951 nan 8.210 nan 0.000 0.514 342 G N 4.681 113.478 108.800 -0.005 0.000 4.982 342 G HA2 -0.413 3.547 3.960 0.000 0.000 0.351 342 G HA3 -0.413 3.547 3.960 0.000 0.000 0.351 342 G C 0.802 175.698 174.900 -0.006 0.000 1.462 342 G CA 0.632 45.728 45.100 -0.005 0.000 1.248 342 G HN 0.731 nan 8.290 nan 0.000 0.842 343 D N 3.085 123.481 120.400 -0.007 0.000 2.490 343 D HA 0.286 4.926 4.640 0.000 0.000 0.255 343 D C 1.584 177.879 176.300 -0.009 0.000 1.248 343 D CA 1.068 55.063 54.000 -0.007 0.000 0.887 343 D CB -1.075 39.721 40.800 -0.007 0.000 0.978 343 D HN 1.700 nan 8.370 nan 0.000 0.491 344 G N 1.356 110.151 108.800 -0.009 0.000 2.485 344 G HA2 -0.411 3.549 3.960 0.000 0.000 0.315 344 G HA3 -0.411 3.549 3.960 0.000 0.000 0.315 344 G C 0.678 175.570 174.900 -0.013 0.000 0.914 344 G CA 1.141 46.234 45.100 -0.011 0.000 0.889 344 G HN 0.612 nan 8.290 nan 0.000 0.512 345 N N -1.588 117.104 118.700 -0.013 0.000 2.684 345 N HA 0.053 4.793 4.740 0.000 0.000 0.220 345 N C 0.832 176.332 175.510 -0.016 0.000 1.037 345 N CA 0.025 53.066 53.050 -0.015 0.000 0.975 345 N CB 0.470 38.950 38.487 -0.013 0.000 1.426 345 N HN 0.487 nan 8.380 nan 0.000 0.450 346 Q N 0.752 120.543 119.800 -0.014 0.000 2.222 346 Q HA 0.499 4.839 4.340 0.000 0.000 0.252 346 Q C -0.968 175.025 176.000 -0.013 0.000 0.926 346 Q CA -0.079 55.716 55.803 -0.014 0.000 0.899 346 Q CB 2.719 31.450 28.738 -0.012 0.000 1.250 346 Q HN 0.286 nan 8.270 nan 0.000 0.441 347 I N 1.000 121.562 120.570 -0.014 0.000 2.406 347 I HA 0.264 4.434 4.170 0.000 0.000 0.290 347 I C -0.273 175.840 176.117 -0.006 0.000 0.999 347 I CA -0.672 60.623 61.300 -0.010 0.000 1.124 347 I CB 1.743 39.736 38.000 -0.012 0.000 1.289 347 I HN 0.577 nan 8.210 nan 0.000 0.441 348 E N 7.165 127.365 120.200 -0.000 0.000 2.167 348 E HA 0.462 4.812 4.350 0.000 0.000 0.284 348 E C -1.128 175.480 176.600 0.012 0.000 1.016 348 E CA -0.473 55.930 56.400 0.005 0.000 0.817 348 E CB 0.981 30.686 29.700 0.008 0.000 1.080 348 E HN 0.474 nan 8.360 nan 0.000 0.397 349 I N 3.732 124.310 120.570 0.013 0.000 2.404 349 I HA 0.239 4.410 4.170 0.000 0.000 0.293 349 I C 0.022 176.161 176.117 0.036 0.000 0.992 349 I CA -0.631 60.682 61.300 0.021 0.000 1.149 349 I CB 1.769 39.774 38.000 0.009 0.000 1.315 349 I HN 0.515 nan 8.210 nan 0.000 0.446 350 E N 6.026 126.260 120.200 0.057 0.000 2.092 350 E HA 0.364 4.714 4.350 0.000 0.000 0.271 350 E C -1.121 175.515 176.600 0.060 0.000 0.919 350 E CA -0.908 55.545 56.400 0.089 0.000 0.760 350 E CB 1.020 30.805 29.700 0.143 0.000 1.106 350 E HN 0.380 nan 8.360 nan 0.000 0.408 351 I N 7.868 128.447 120.570 0.016 0.000 2.347 351 I HA 0.173 4.343 4.170 0.000 0.000 0.294 351 I C -2.206 173.785 176.117 -0.209 0.000 1.090 351 I CA -2.225 59.042 61.300 -0.056 0.000 1.314 351 I CB 0.565 38.535 38.000 -0.051 0.000 1.423 351 I HN 0.383 nan 8.210 nan 0.000 0.503 352 P HA 0.099 nan 4.420 nan 0.000 0.272 352 P C -1.879 175.132 177.300 -0.480 0.000 1.223 352 P CA -1.103 61.665 63.100 -0.552 0.000 0.784 352 P CB 0.101 31.677 31.700 -0.207 0.000 0.923 353 P HA -0.128 nan 4.420 nan 0.000 0.230 353 P C 0.990 178.132 177.300 -0.265 0.000 1.158 353 P CA 1.324 64.243 63.100 -0.302 0.000 0.769 353 P CB -0.419 31.160 31.700 -0.202 0.000 0.807 354 T N -2.546 111.803 114.554 -0.342 0.000 2.770 354 T HA -0.015 4.335 4.350 0.000 0.000 0.263 354 T C 1.460 175.999 174.700 -0.268 0.000 1.039 354 T CA 0.484 62.369 62.100 -0.359 0.000 1.142 354 T CB -0.533 68.013 68.868 -0.537 0.000 0.868 354 T HN -0.053 nan 8.240 nan 0.000 0.435 355 R N 2.041 122.375 120.500 -0.276 0.000 2.891 355 R HA 0.527 4.867 4.340 0.000 0.000 0.248 355 R C 0.721 176.952 176.300 -0.116 0.000 1.439 355 R CA 0.142 56.130 56.100 -0.186 0.000 1.288 355 R CB 0.129 30.332 30.300 -0.161 0.000 1.212 355 R HN 0.528 nan 8.270 nan 0.000 0.605 356 A N 1.942 124.728 122.820 -0.057 0.000 2.251 356 A HA -0.061 4.259 4.320 0.000 0.000 0.209 356 A C 1.159 178.748 177.584 0.009 0.000 1.187 356 A CA 0.421 52.454 52.037 -0.007 0.000 0.823 356 A CB -0.092 18.937 19.000 0.049 0.000 0.846 356 A HN 0.606 nan 8.150 nan 0.000 0.486 357 D N -0.670 119.703 120.400 -0.045 0.000 2.234 357 D HA 0.010 4.650 4.640 0.000 0.000 0.205 357 D C 0.271 176.545 176.300 -0.045 0.000 0.962 357 D CA 0.043 54.002 54.000 -0.068 0.000 0.855 357 D CB -0.283 40.419 40.800 -0.164 0.000 0.951 357 D HN 0.295 nan 8.370 nan 0.000 0.500 358 I N 1.800 122.342 120.570 -0.047 0.000 2.691 358 I HA -0.002 4.168 4.170 0.000 0.000 0.288 358 I C 1.030 177.141 176.117 -0.009 0.000 1.143 358 I CA 0.340 61.621 61.300 -0.031 0.000 1.364 358 I CB 0.176 38.153 38.000 -0.038 0.000 1.435 358 I HN 0.278 nan 8.210 nan 0.000 0.551 359 I N 2.290 122.871 120.570 0.018 0.000 4.403 359 I HA 0.381 4.551 4.170 0.000 0.000 0.331 359 I C 0.207 176.384 176.117 0.099 0.000 1.327 359 I CA -0.123 61.202 61.300 0.041 0.000 1.175 359 I CB 0.336 38.359 38.000 0.038 0.000 1.165 359 I HN 0.452 nan 8.210 nan 0.000 0.413 360 H N 0.527 119.584 119.070 -0.021 0.000 2.946 360 H HA 0.717 5.273 4.556 0.000 0.000 0.365 360 H C 0.795 176.113 175.328 -0.018 0.000 1.197 360 H CA -0.046 55.990 56.048 -0.019 0.000 1.131 360 H CB 2.185 31.935 29.762 -0.020 0.000 1.849 360 H HN -0.025 nan 8.280 nan 0.000 0.555 361 A N 1.121 123.355 122.820 -0.977 0.000 1.917 361 A HA -0.213 4.107 4.320 0.000 0.000 0.219 361 A C 2.420 179.771 177.584 -0.388 0.000 1.182 361 A CA 2.059 53.730 52.037 -0.610 0.000 0.633 361 A CB -1.333 17.307 19.000 -0.599 0.000 0.819 361 A HN 0.750 nan 8.150 nan 0.000 0.448 362 C N -0.418 118.652 119.300 -0.384 0.000 2.411 362 C HA -0.110 4.350 4.460 0.000 0.000 0.279 362 C C 2.255 177.235 174.990 -0.016 0.000 1.288 362 C CA 1.098 60.096 59.018 -0.035 0.000 1.764 362 C CB -1.275 26.579 27.740 0.189 0.000 1.974 362 C HN 0.582 nan 8.230 nan 0.000 0.498 363 D N 0.720 121.111 120.400 -0.015 0.000 2.218 363 D HA -0.083 4.557 4.640 0.000 0.000 0.204 363 D C 1.970 178.251 176.300 -0.032 0.000 0.976 363 D CA 0.999 54.989 54.000 -0.016 0.000 0.853 363 D CB -0.120 40.673 40.800 -0.011 0.000 0.939 363 D HN 0.390 nan 8.370 nan 0.000 0.481 364 I N 0.760 121.301 120.570 -0.049 0.000 2.286 364 I HA -0.171 3.999 4.170 0.000 0.000 0.245 364 I C 2.607 178.712 176.117 -0.020 0.000 1.104 364 I CA 0.578 61.857 61.300 -0.035 0.000 1.397 364 I CB -1.224 36.746 38.000 -0.049 0.000 1.072 364 I HN -0.098 nan 8.210 nan 0.000 0.417 365 V N 1.081 120.977 119.914 -0.030 0.000 2.282 365 V HA -0.317 3.803 4.120 0.000 0.000 0.249 365 V C 2.525 178.625 176.094 0.011 0.000 1.057 365 V CA 2.138 64.428 62.300 -0.017 0.000 1.032 365 V CB -0.937 30.870 31.823 -0.026 0.000 0.645 365 V HN 0.456 nan 8.190 nan 0.000 0.447 366 E N 0.492 120.698 120.200 0.010 0.000 2.026 366 E HA -0.332 4.018 4.350 0.000 0.000 0.206 366 E C 1.993 178.618 176.600 0.043 0.000 1.028 366 E CA 2.138 58.557 56.400 0.032 0.000 0.845 366 E CB -0.247 29.451 29.700 -0.003 0.000 0.772 366 E HN 0.606 nan 8.360 nan 0.000 0.462 367 D N -0.012 120.391 120.400 0.005 0.000 2.149 367 D HA -0.211 4.429 4.640 0.000 0.000 0.194 367 D C 1.763 178.105 176.300 0.069 0.000 1.001 367 D CA 1.584 55.590 54.000 0.010 0.000 0.849 367 D CB -0.499 40.307 40.800 0.010 0.000 0.939 367 D HN 0.362 nan 8.370 nan 0.000 0.449 368 A N 0.834 123.693 122.820 0.064 0.000 1.865 368 A HA -0.121 4.199 4.320 0.000 0.000 0.217 368 A C 2.332 180.001 177.584 0.142 0.000 1.191 368 A CA 2.735 54.820 52.037 0.080 0.000 0.623 368 A CB -1.020 17.997 19.000 0.030 0.000 0.826 368 A HN 0.260 nan 8.150 nan 0.000 0.444 369 A N -0.151 122.760 122.820 0.152 0.000 1.877 369 A HA -0.095 4.225 4.320 0.000 0.000 0.216 369 A C 2.130 179.938 177.584 0.373 0.000 1.186 369 A CA 1.567 53.760 52.037 0.259 0.000 0.620 369 A CB -0.687 18.430 19.000 0.195 0.000 0.822 369 A HN 0.523 nan 8.150 nan 0.000 0.443 370 I N -0.203 120.522 120.570 0.259 0.000 2.264 370 I HA -0.309 3.861 4.170 0.000 0.000 0.248 370 I C 2.918 179.145 176.117 0.183 0.000 1.111 370 I CA 1.128 62.458 61.300 0.050 0.000 1.382 370 I CB -0.382 37.513 38.000 -0.175 0.000 1.060 370 I HN 0.374 nan 8.210 nan 0.000 0.418 371 A N -0.004 122.983 122.820 0.277 0.000 1.930 371 A HA -0.259 4.061 4.320 0.000 0.000 0.217 371 A C 2.261 180.031 177.584 0.309 0.000 1.175 371 A CA 1.293 53.578 52.037 0.413 0.000 0.627 371 A CB -0.888 18.294 19.000 0.304 0.000 0.815 371 A HN 0.510 nan 8.150 nan 0.000 0.443 372 Y N 0.488 120.874 120.300 0.144 0.000 2.439 372 Y HA 0.277 4.827 4.550 0.000 0.000 0.292 372 Y C 1.098 177.071 175.900 0.122 0.000 1.130 372 Y CA 0.566 58.728 58.100 0.102 0.000 1.254 372 Y CB -0.389 38.121 38.460 0.083 0.000 1.000 372 Y HN 0.582 nan 8.280 nan 0.000 0.554 373 G N -0.143 108.740 108.800 0.138 0.000 3.292 373 G HA2 -0.277 3.683 3.960 0.000 0.000 0.636 373 G HA3 -0.277 3.683 3.960 0.000 0.000 0.636 373 G C 0.273 175.264 174.900 0.150 0.000 1.069 373 G CA -0.115 45.020 45.100 0.060 0.000 0.890 373 G HN 0.509 nan 8.290 nan 0.000 0.427 374 Y N 1.053 121.351 120.300 -0.003 0.000 2.132 374 Y HA -0.271 4.279 4.550 0.000 0.000 0.280 374 Y C 2.624 178.529 175.900 0.009 0.000 1.193 374 Y CA 1.508 59.613 58.100 0.009 0.000 1.157 374 Y CB 0.001 38.445 38.460 -0.026 0.000 0.966 374 Y HN 0.608 nan 8.280 nan 0.000 0.511 375 N N 0.468 119.274 118.700 0.177 0.000 2.515 375 N HA -0.086 4.654 4.740 0.000 0.000 0.191 375 N C 0.292 175.816 175.510 0.023 0.000 1.182 375 N CA 0.477 53.586 53.050 0.099 0.000 0.879 375 N CB -0.172 38.382 38.487 0.111 0.000 0.984 375 N HN 0.499 nan 8.380 nan 0.000 0.453 376 N N 0.414 119.091 118.700 -0.039 0.000 2.205 376 N HA 0.191 4.931 4.740 0.000 0.000 0.201 376 N C 0.142 175.672 175.510 0.033 0.000 1.128 376 N CA -0.026 52.948 53.050 -0.126 0.000 0.867 376 N CB 1.317 39.518 38.487 -0.476 0.000 0.996 376 N HN 0.217 nan 8.380 nan 0.000 0.503 377 I N 1.497 122.133 120.570 0.110 0.000 2.371 377 I HA 0.066 4.236 4.170 0.000 0.000 0.290 377 I C 0.873 177.038 176.117 0.081 0.000 1.028 377 I CA -0.388 61.011 61.300 0.165 0.000 1.345 377 I CB 1.027 39.094 38.000 0.111 0.000 1.407 377 I HN -0.097 nan 8.210 nan 0.000 0.501 378 Q N 7.310 127.156 119.800 0.076 0.000 2.297 378 Q HA 0.231 4.571 4.340 0.000 0.000 0.267 378 Q C -0.709 175.304 176.000 0.023 0.000 1.006 378 Q CA -0.416 55.412 55.803 0.043 0.000 0.896 378 Q CB 0.830 29.592 28.738 0.040 0.000 1.186 378 Q HN 0.559 nan 8.270 nan 0.000 0.392 379 M N 3.772 123.382 119.600 0.016 0.000 2.217 379 M HA 0.148 4.628 4.480 0.000 0.000 0.352 379 M C 0.103 176.405 176.300 0.004 0.000 1.376 379 M CA 0.046 55.349 55.300 0.005 0.000 1.107 379 M CB 0.528 33.132 32.600 0.007 0.000 1.723 379 M HN 0.649 nan 8.290 nan 0.000 0.461 380 T N 1.296 115.849 114.554 -0.002 0.000 2.924 380 T HA 0.725 5.075 4.350 0.000 0.000 0.291 380 T C -0.640 174.058 174.700 -0.003 0.000 1.045 380 T CA -1.039 61.060 62.100 -0.002 0.000 1.015 380 T CB 1.834 70.700 68.868 -0.004 0.000 1.103 380 T HN 0.656 nan 8.240 nan 0.000 0.496 381 L N 2.924 124.147 121.223 0.000 0.000 2.319 381 L HA 0.446 4.786 4.340 0.000 0.000 0.281 381 L C -1.955 174.917 176.870 0.004 0.000 1.005 381 L CA -2.469 52.372 54.840 0.002 0.000 0.828 381 L CB 1.966 44.029 42.059 0.007 0.000 1.227 381 L HN 0.668 nan 8.230 nan 0.000 0.415 382 P HA -0.033 nan 4.420 nan 0.000 0.258 382 P C -0.939 176.369 177.300 0.014 0.000 1.172 382 P CA -0.089 63.012 63.100 0.003 0.000 0.762 382 P CB 0.482 32.180 31.700 -0.003 0.000 0.764 383 K N 2.935 123.345 120.400 0.017 0.000 2.535 383 K HA 0.215 4.536 4.320 0.000 0.000 0.242 383 K C -0.082 176.544 176.600 0.042 0.000 1.210 383 K CA -0.041 56.264 56.287 0.029 0.000 1.178 383 K CB -0.041 32.471 32.500 0.021 0.000 1.778 383 K HN 0.455 nan 8.250 nan 0.000 0.372 384 T N -0.873 113.711 114.554 0.049 0.000 2.847 384 T HA 0.188 4.538 4.350 0.000 0.000 0.291 384 T C -0.511 174.245 174.700 0.094 0.000 0.998 384 T CA -0.751 61.385 62.100 0.060 0.000 0.967 384 T CB 0.810 69.693 68.868 0.024 0.000 0.954 384 T HN 0.194 nan 8.240 nan 0.000 0.441 385 Y N 3.928 124.224 120.300 -0.008 0.000 2.442 385 Y HA 0.426 4.976 4.550 0.000 0.000 0.330 385 Y C 0.395 176.291 175.900 -0.007 0.000 1.129 385 Y CA -0.093 58.003 58.100 -0.007 0.000 1.365 385 Y CB 0.377 38.834 38.460 -0.006 0.000 1.233 385 Y HN 0.863 nan 8.280 nan 0.000 0.529 386 T N 5.869 120.074 114.554 -0.582 0.000 2.921 386 T HA 0.518 4.869 4.350 0.000 0.000 0.297 386 T C -0.945 173.397 174.700 -0.597 0.000 1.013 386 T CA -0.980 60.844 62.100 -0.461 0.000 0.990 386 T CB 1.140 69.880 68.868 -0.214 0.000 1.023 386 T HN 0.430 nan 8.240 nan 0.000 0.447 387 I N 2.507 122.811 120.570 -0.443 0.000 2.371 387 I HA 0.490 4.660 4.170 0.000 0.000 0.290 387 I C 1.080 177.099 176.117 -0.164 0.000 1.028 387 I CA -0.636 60.487 61.300 -0.296 0.000 1.345 387 I CB 0.610 38.512 38.000 -0.163 0.000 1.407 387 I HN 0.980 nan 8.210 nan 0.000 0.501 388 A N 7.585 130.334 122.820 -0.118 0.000 2.351 388 A HA 0.518 4.838 4.320 0.000 0.000 0.257 388 A C 0.000 177.561 177.584 -0.039 0.000 1.087 388 A CA -0.418 51.578 52.037 -0.069 0.000 0.798 388 A CB 0.327 19.299 19.000 -0.047 0.000 1.033 388 A HN 0.818 nan 8.150 nan 0.000 0.488 389 N N 0.954 119.640 118.700 -0.024 0.000 2.369 389 N HA 0.232 4.972 4.740 0.000 0.000 0.287 389 N C -1.188 174.336 175.510 0.024 0.000 1.067 389 N CA -0.412 52.637 53.050 -0.001 0.000 0.888 389 N CB 1.904 40.386 38.487 -0.008 0.000 1.616 389 N HN 0.772 nan 8.380 nan 0.000 0.482 390 Q N 0.440 120.268 119.800 0.047 0.000 2.318 390 Q HA 0.334 4.674 4.340 0.000 0.000 0.222 390 Q C -0.428 175.668 176.000 0.161 0.000 1.003 390 Q CA -0.294 55.559 55.803 0.084 0.000 0.936 390 Q CB 1.703 30.480 28.738 0.065 0.000 1.204 390 Q HN 0.529 nan 8.270 nan 0.000 0.524 391 F N 1.853 121.795 119.950 -0.014 0.000 2.413 391 F HA 0.168 4.695 4.527 0.000 0.000 0.359 391 F C -1.803 173.991 175.800 -0.011 0.000 1.122 391 F CA -2.544 55.447 58.000 -0.016 0.000 1.160 391 F CB 1.001 39.989 39.000 -0.020 0.000 1.146 391 F HN 0.408 nan 8.300 nan 0.000 0.514 392 P HA -0.346 nan 4.420 nan 0.000 0.224 392 P C 1.967 179.172 177.300 -0.159 0.000 1.130 392 P CA 1.928 65.076 63.100 0.081 0.000 0.976 392 P CB 0.105 31.905 31.700 0.166 0.000 0.781 393 L N -1.059 119.855 121.223 -0.515 0.000 1.956 393 L HA -0.259 4.081 4.340 0.000 0.000 0.216 393 L C 2.181 178.826 176.870 -0.376 0.000 1.073 393 L CA 1.966 56.483 54.840 -0.537 0.000 0.762 393 L CB -0.823 40.697 42.059 -0.899 0.000 0.889 393 L HN 0.073 nan 8.230 nan 0.000 0.433 394 N N -0.152 118.278 118.700 -0.450 0.000 2.149 394 N HA -0.269 4.471 4.740 0.000 0.000 0.188 394 N C 1.732 177.185 175.510 -0.097 0.000 1.019 394 N CA 1.445 54.373 53.050 -0.204 0.000 0.857 394 N CB -0.170 38.247 38.487 -0.117 0.000 0.997 394 N HN 0.388 nan 8.380 nan 0.000 0.426 395 K N 0.966 121.322 120.400 -0.073 0.000 2.002 395 K HA -0.135 4.185 4.320 0.000 0.000 0.209 395 K C 2.135 178.719 176.600 -0.025 0.000 1.048 395 K CA 0.824 57.099 56.287 -0.021 0.000 0.930 395 K CB -0.227 32.273 32.500 0.001 0.000 0.714 395 K HN -0.018 nan 8.250 nan 0.000 0.438 396 L N 1.522 122.716 121.223 -0.048 0.000 2.013 396 L HA -0.199 4.141 4.340 0.000 0.000 0.212 396 L C 1.998 178.842 176.870 -0.044 0.000 1.073 396 L CA 2.200 57.015 54.840 -0.041 0.000 0.753 396 L CB -1.120 40.910 42.059 -0.048 0.000 0.890 396 L HN 0.251 nan 8.230 nan 0.000 0.432 397 T N -0.622 113.894 114.554 -0.063 0.000 2.635 397 T HA -0.274 4.076 4.350 0.000 0.000 0.267 397 T C 1.752 176.438 174.700 -0.025 0.000 1.040 397 T CA 1.759 63.829 62.100 -0.050 0.000 1.156 397 T CB -0.369 68.459 68.868 -0.065 0.000 0.863 397 T HN 0.408 nan 8.240 nan 0.000 0.430 398 E N 0.655 120.847 120.200 -0.013 0.000 2.171 398 E HA -0.093 4.257 4.350 0.000 0.000 0.197 398 E C 1.951 178.601 176.600 0.082 0.000 0.997 398 E CA 0.938 57.350 56.400 0.020 0.000 0.810 398 E CB -0.442 29.287 29.700 0.048 0.000 0.738 398 E HN 0.489 nan 8.360 nan 0.000 0.467 399 L N -0.634 120.624 121.223 0.059 0.000 2.049 399 L HA -0.097 4.243 4.340 0.000 0.000 0.203 399 L C 2.426 179.314 176.870 0.030 0.000 1.074 399 L CA 0.770 55.655 54.840 0.074 0.000 0.749 399 L CB -0.461 41.610 42.059 0.021 0.000 0.907 399 L HN 0.184 nan 8.230 nan 0.000 0.439 400 L N -0.480 120.723 121.223 -0.035 0.000 2.013 400 L HA -0.262 4.078 4.340 0.000 0.000 0.212 400 L C 2.918 179.716 176.870 -0.121 0.000 1.073 400 L CA 1.377 56.156 54.840 -0.101 0.000 0.753 400 L CB -0.699 41.286 42.059 -0.122 0.000 0.890 400 L HN 0.265 nan 8.230 nan 0.000 0.432 401 R N -0.837 119.630 120.500 -0.055 0.000 2.112 401 R HA -0.206 4.134 4.340 0.000 0.000 0.242 401 R C 2.255 178.506 176.300 -0.081 0.000 1.137 401 R CA 1.575 57.669 56.100 -0.009 0.000 0.944 401 R CB -0.806 29.478 30.300 -0.026 0.000 0.857 401 R HN 0.498 nan 8.270 nan 0.000 0.435 402 H N 0.132 119.202 119.070 0.000 0.000 2.456 402 H HA -0.074 4.482 4.556 0.000 0.000 0.296 402 H C 1.454 176.752 175.328 -0.050 0.000 1.079 402 H CA 1.139 57.184 56.048 -0.007 0.000 1.322 402 H CB 0.064 29.822 29.762 -0.008 0.000 1.388 402 H HN 0.284 nan 8.280 nan 0.000 0.538 403 D N -0.403 119.994 120.400 -0.006 0.000 2.240 403 D HA -0.053 4.587 4.640 0.000 0.000 0.206 403 D C 2.233 178.421 176.300 -0.187 0.000 0.963 403 D CA 0.093 54.046 54.000 -0.078 0.000 0.863 403 D CB 0.334 41.073 40.800 -0.102 0.000 0.973 403 D HN 0.183 nan 8.370 nan 0.000 0.501 404 M N 0.957 120.338 119.600 -0.364 0.000 2.117 404 M HA -0.086 4.394 4.480 0.000 0.000 0.262 404 M C 2.325 178.440 176.300 -0.308 0.000 1.065 404 M CA 0.729 55.637 55.300 -0.652 0.000 1.114 404 M CB -1.026 30.599 32.600 -1.625 0.000 1.361 404 M HN -0.074 nan 8.290 nan 0.000 0.408 405 A N 0.109 122.863 122.820 -0.111 0.000 1.898 405 A HA 0.028 4.348 4.320 0.000 0.000 0.216 405 A C 2.433 180.062 177.584 0.076 0.000 1.181 405 A CA 1.976 54.071 52.037 0.097 0.000 0.620 405 A CB -0.856 18.224 19.000 0.135 0.000 0.819 405 A HN 0.476 nan 8.150 nan 0.000 0.442 406 A N -0.120 122.720 122.820 0.033 0.000 1.933 406 A HA 0.215 4.535 4.320 0.000 0.000 0.218 406 A C 2.136 179.742 177.584 0.037 0.000 1.175 406 A CA 1.657 53.714 52.037 0.033 0.000 0.628 406 A CB -0.827 18.178 19.000 0.010 0.000 0.814 406 A HN 1.150 nan 8.150 nan 0.000 0.444 407 A N -1.198 121.629 122.820 0.013 0.000 2.281 407 A HA 0.418 4.738 4.320 0.000 0.000 0.231 407 A C 1.699 179.424 177.584 0.234 0.000 1.317 407 A CA 1.038 53.109 52.037 0.056 0.000 0.959 407 A CB -1.529 17.430 19.000 -0.069 0.000 0.900 407 A HN 1.890 nan 8.150 nan 0.000 0.497 408 G N -1.796 107.122 108.800 0.196 0.000 2.189 408 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 408 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 408 G C 0.025 175.072 174.900 0.245 0.000 0.975 408 G CA 0.568 45.787 45.100 0.199 0.000 0.644 408 G HN 0.365 nan 8.290 nan 0.000 0.537 409 F N 0.809 120.797 119.950 0.064 0.000 2.370 409 F HA 0.662 5.189 4.527 0.000 0.000 0.319 409 F C 1.040 177.012 175.800 0.286 0.000 1.129 409 F CA -0.224 57.876 58.000 0.166 0.000 1.109 409 F CB 1.491 40.599 39.000 0.180 0.000 1.262 409 F HN -0.084 nan 8.300 nan 0.000 0.534 410 T N 1.059 115.861 114.554 0.413 0.000 2.807 410 T HA 0.212 4.562 4.350 0.000 0.000 0.279 410 T C -0.682 173.998 174.700 -0.033 0.000 0.993 410 T CA -0.734 61.489 62.100 0.205 0.000 0.970 410 T CB 1.231 70.123 68.868 0.040 0.000 0.950 410 T HN 0.518 nan 8.240 nan 0.000 0.441 411 E N 1.899 121.912 120.200 -0.312 0.000 2.313 411 E HA 0.564 4.914 4.350 0.000 0.000 0.276 411 E C -0.392 175.962 176.600 -0.411 0.000 1.031 411 E CA -0.545 55.368 56.400 -0.812 0.000 0.857 411 E CB 0.670 29.954 29.700 -0.694 0.000 1.040 411 E HN 0.717 nan 8.360 nan 0.000 0.408 412 A N 4.206 126.786 122.820 -0.399 0.000 2.392 412 A HA 0.635 4.956 4.320 0.000 0.000 0.283 412 A C -0.921 176.541 177.584 -0.204 0.000 1.197 412 A CA -0.784 51.115 52.037 -0.230 0.000 0.895 412 A CB 1.109 20.007 19.000 -0.171 0.000 1.400 412 A HN 0.650 nan 8.150 nan 0.000 0.461 413 L N 1.101 122.229 121.223 -0.159 0.000 2.551 413 L HA 0.255 4.595 4.340 0.000 0.000 0.248 413 L C -0.366 176.394 176.870 -0.183 0.000 1.509 413 L CA -0.197 54.536 54.840 -0.177 0.000 0.842 413 L CB 0.788 42.730 42.059 -0.195 0.000 1.087 413 L HN 0.839 nan 8.230 nan 0.000 0.512 414 T N 0.639 115.128 114.554 -0.108 0.000 2.906 414 T HA 0.122 4.472 4.350 0.000 0.000 0.320 414 T C 0.057 174.727 174.700 -0.050 0.000 1.088 414 T CA 0.388 62.477 62.100 -0.018 0.000 1.120 414 T CB 0.345 69.224 68.868 0.019 0.000 1.000 414 T HN 0.024 nan 8.240 nan 0.000 0.550 415 F N 0.344 120.306 119.950 0.020 0.000 2.380 415 F HA 0.461 4.988 4.527 0.000 0.000 0.325 415 F C 1.327 177.153 175.800 0.044 0.000 1.136 415 F CA -0.740 57.284 58.000 0.040 0.000 1.171 415 F CB 0.602 39.647 39.000 0.076 0.000 1.230 415 F HN 0.647 nan 8.300 nan 0.000 0.554 416 A N 2.180 125.134 122.820 0.222 0.000 2.178 416 A HA 0.295 4.615 4.320 0.000 0.000 0.211 416 A C 0.339 178.017 177.584 0.157 0.000 1.157 416 A CA 0.397 52.517 52.037 0.139 0.000 0.780 416 A CB -0.412 18.636 19.000 0.079 0.000 0.828 416 A HN 0.532 nan 8.150 nan 0.000 0.476 417 L N -0.457 120.903 121.223 0.228 0.000 2.322 417 L HA 0.624 4.964 4.340 0.000 0.000 0.269 417 L C 0.022 177.023 176.870 0.219 0.000 1.012 417 L CA -0.818 54.154 54.840 0.219 0.000 0.815 417 L CB 1.878 44.090 42.059 0.255 0.000 1.295 417 L HN 0.568 nan 8.230 nan 0.000 0.438 418 C N -1.339 118.069 119.300 0.181 0.000 3.253 418 C HA 0.539 4.999 4.460 0.000 0.000 0.361 418 C C -0.280 174.763 174.990 0.089 0.000 1.498 418 C CA -0.916 58.169 59.018 0.111 0.000 1.163 418 C CB 1.113 28.916 27.740 0.106 0.000 1.687 418 C HN 0.831 nan 8.230 nan 0.000 0.430 419 S N 0.399 116.128 115.700 0.048 0.000 2.554 419 S HA 0.396 4.867 4.470 0.000 0.000 0.278 419 S C 0.629 175.265 174.600 0.060 0.000 1.242 419 S CA -0.206 58.018 58.200 0.040 0.000 1.051 419 S CB 1.197 64.392 63.200 -0.007 0.000 0.986 419 S HN 0.895 nan 8.310 nan 0.000 0.502 420 Q N 1.670 121.516 119.800 0.077 0.000 2.096 420 Q HA -0.292 4.048 4.340 0.000 0.000 0.208 420 Q C 2.032 178.069 176.000 0.062 0.000 0.993 420 Q CA 2.255 58.112 55.803 0.091 0.000 0.862 420 Q CB -0.589 28.220 28.738 0.118 0.000 0.915 420 Q HN 1.035 nan 8.270 nan 0.000 0.416 421 E N 0.882 121.099 120.200 0.028 0.000 2.273 421 E HA -0.233 4.117 4.350 0.000 0.000 0.198 421 E C 1.068 177.665 176.600 -0.005 0.000 1.002 421 E CA 1.365 57.760 56.400 -0.007 0.000 0.828 421 E CB -0.131 29.538 29.700 -0.053 0.000 0.747 421 E HN 0.331 nan 8.360 nan 0.000 0.491 422 D N 1.173 121.600 120.400 0.045 0.000 2.183 422 D HA -0.068 4.572 4.640 0.000 0.000 0.203 422 D C 1.708 178.143 176.300 0.225 0.000 0.969 422 D CA 1.212 55.303 54.000 0.152 0.000 0.842 422 D CB 0.126 41.027 40.800 0.169 0.000 0.957 422 D HN 0.501 nan 8.370 nan 0.000 0.484 423 I N -3.637 117.016 120.570 0.138 0.000 3.927 423 I HA 0.527 4.697 4.170 0.000 0.000 0.332 423 I C 0.675 176.851 176.117 0.098 0.000 1.485 423 I CA -0.420 60.953 61.300 0.122 0.000 1.131 423 I CB 1.087 39.140 38.000 0.089 0.000 1.092 423 I HN -0.165 nan 8.210 nan 0.000 0.410 424 A N 0.529 123.405 122.820 0.092 0.000 1.663 424 A HA 0.275 4.595 4.320 0.000 0.000 0.152 424 A C 1.111 178.732 177.584 0.062 0.000 1.634 424 A CA 0.545 52.626 52.037 0.074 0.000 1.780 424 A CB -0.589 18.451 19.000 0.067 0.000 1.649 424 A HN 0.200 nan 8.150 nan 0.000 1.147 425 D N 1.076 121.498 120.400 0.038 0.000 2.126 425 D HA -0.171 4.469 4.640 0.000 0.000 0.190 425 D C 1.469 177.773 176.300 0.007 0.000 1.001 425 D CA 1.891 55.900 54.000 0.015 0.000 0.841 425 D CB -0.221 40.574 40.800 -0.009 0.000 0.949 425 D HN 0.491 nan 8.370 nan 0.000 0.446 426 K N -0.305 120.077 120.400 -0.030 0.000 2.442 426 K HA 0.010 4.330 4.320 0.000 0.000 0.198 426 K C 1.243 177.921 176.600 0.129 0.000 1.044 426 K CA 0.451 56.692 56.287 -0.076 0.000 0.948 426 K CB 0.110 32.346 32.500 -0.440 0.000 0.762 426 K HN 0.250 nan 8.250 nan 0.000 0.472 427 L N -0.872 120.435 121.223 0.140 0.000 2.766 427 L HA 0.219 4.559 4.340 0.000 0.000 0.242 427 L C 0.768 177.702 176.870 0.105 0.000 1.136 427 L CA -0.091 54.837 54.840 0.147 0.000 0.933 427 L CB 0.763 42.904 42.059 0.136 0.000 1.241 427 L HN 0.269 nan 8.230 nan 0.000 0.522 428 G N 0.903 109.756 108.800 0.089 0.000 2.149 428 G HA2 -0.203 3.757 3.960 0.000 0.000 0.235 428 G HA3 -0.203 3.757 3.960 0.000 0.000 0.235 428 G C -0.206 174.729 174.900 0.058 0.000 1.018 428 G CA 0.124 45.267 45.100 0.072 0.000 0.728 428 G HN 0.119 nan 8.290 nan 0.000 0.508 429 V N -0.361 119.588 119.914 0.059 0.000 3.007 429 V HA 0.561 4.681 4.120 0.000 0.000 0.311 429 V C -0.327 175.796 176.094 0.048 0.000 1.120 429 V CA -1.252 61.079 62.300 0.052 0.000 0.980 429 V CB 2.080 33.938 31.823 0.059 0.000 1.033 429 V HN 0.287 nan 8.190 nan 0.000 0.429 430 D N 1.389 121.815 120.400 0.043 0.000 2.304 430 D HA 0.231 4.871 4.640 0.000 0.000 0.250 430 D C 0.890 177.224 176.300 0.056 0.000 1.107 430 D CA -0.274 53.752 54.000 0.043 0.000 0.885 430 D CB 1.676 42.497 40.800 0.036 0.000 1.192 430 D HN 0.405 nan 8.370 nan 0.000 0.436 431 I N 2.540 123.150 120.570 0.067 0.000 2.908 431 I HA -0.257 3.913 4.170 0.000 0.000 0.271 431 I C 2.230 178.414 176.117 0.112 0.000 1.275 431 I CA 0.813 62.173 61.300 0.100 0.000 1.446 431 I CB -0.829 37.253 38.000 0.136 0.000 1.092 431 I HN 0.289 nan 8.210 nan 0.000 0.482 432 S N -0.163 115.585 115.700 0.079 0.000 2.548 432 S HA 0.355 4.825 4.470 0.000 0.000 0.215 432 S C 1.522 176.156 174.600 0.057 0.000 0.976 432 S CA 0.208 58.452 58.200 0.073 0.000 0.908 432 S CB 0.034 63.264 63.200 0.051 0.000 0.781 432 S HN 0.360 nan 8.310 nan 0.000 0.519 433 A N 1.390 124.240 122.820 0.050 0.000 2.594 433 A HA 0.453 4.773 4.320 0.000 0.000 0.287 433 A C 1.477 179.081 177.584 0.033 0.000 1.227 433 A CA 0.245 52.305 52.037 0.038 0.000 0.952 433 A CB -0.372 18.649 19.000 0.034 0.000 1.161 433 A HN 0.540 nan 8.150 nan 0.000 0.524 434 T N -3.584 110.991 114.554 0.035 0.000 3.001 434 T HA 0.152 4.503 4.350 0.000 0.000 0.251 434 T C 0.876 175.577 174.700 0.003 0.000 1.040 434 T CA 0.442 62.555 62.100 0.022 0.000 0.985 434 T CB -0.070 68.814 68.868 0.027 0.000 1.011 434 T HN 0.288 nan 8.240 nan 0.000 0.509 435 K N 0.448 120.851 120.400 0.006 0.000 3.407 435 K HA -0.130 4.190 4.320 0.000 0.000 0.312 435 K C 0.597 177.180 176.600 -0.028 0.000 1.302 435 K CA 0.717 57.003 56.287 -0.003 0.000 0.931 435 K CB -2.573 29.919 32.500 -0.012 0.000 1.257 435 K HN 0.756 nan 8.250 nan 0.000 0.454 436 A N 0.915 123.699 122.820 -0.060 0.000 2.448 436 A HA 0.377 4.697 4.320 0.000 0.000 0.239 436 A C 0.660 178.099 177.584 -0.242 0.000 1.080 436 A CA -0.064 51.890 52.037 -0.139 0.000 0.779 436 A CB 0.568 19.464 19.000 -0.174 0.000 1.026 436 A HN 0.079 nan 8.150 nan 0.000 0.499 437 V N 3.084 122.864 119.914 -0.223 0.000 2.472 437 V HA 0.304 4.424 4.120 0.000 0.000 0.290 437 V C -0.153 175.774 176.094 -0.279 0.000 1.037 437 V CA -0.530 61.661 62.300 -0.182 0.000 0.908 437 V CB 1.202 32.992 31.823 -0.055 0.000 0.985 437 V HN 0.875 nan 8.190 nan 0.000 0.454 438 H N 4.047 123.139 119.070 0.036 0.000 2.459 438 H HA 0.479 5.035 4.556 0.000 0.000 0.332 438 H C -0.585 174.763 175.328 0.035 0.000 1.094 438 H CA -0.590 55.480 56.048 0.038 0.000 1.224 438 H CB 1.888 31.669 29.762 0.032 0.000 1.449 438 H HN 0.400 nan 8.280 nan 0.000 0.484 439 I N 1.576 122.240 120.570 0.157 0.000 2.428 439 I HA -0.023 4.147 4.170 0.000 0.000 0.289 439 I C 1.068 177.242 176.117 0.095 0.000 1.019 439 I CA 0.152 61.512 61.300 0.100 0.000 1.351 439 I CB 1.043 39.094 38.000 0.085 0.000 1.412 439 I HN 0.411 nan 8.210 nan 0.000 0.513 440 S N 5.007 120.745 115.700 0.063 0.000 2.548 440 S HA 0.220 4.690 4.470 0.000 0.000 0.277 440 S C 0.347 174.973 174.600 0.044 0.000 1.315 440 S CA -0.326 57.903 58.200 0.048 0.000 1.050 440 S CB -0.320 62.901 63.200 0.033 0.000 0.918 440 S HN 0.698 nan 8.310 nan 0.000 0.497 441 N N 2.353 121.077 118.700 0.040 0.000 2.669 441 N HA -0.107 4.633 4.740 0.000 0.000 0.266 441 N C -2.610 172.936 175.510 0.060 0.000 1.024 441 N CA 0.862 53.936 53.050 0.040 0.000 0.766 441 N CB -0.884 37.619 38.487 0.027 0.000 0.898 441 N HN 0.551 nan 8.380 nan 0.000 0.548 442 P HA 0.045 nan 4.420 nan 0.000 0.276 442 P C 0.507 177.899 177.300 0.152 0.000 1.230 442 P CA -0.109 63.081 63.100 0.149 0.000 0.776 442 P CB 1.271 33.079 31.700 0.179 0.000 0.888 443 K N 0.742 121.280 120.400 0.230 0.000 1.968 443 K HA -0.079 4.241 4.320 0.000 0.000 0.222 443 K C 1.407 178.052 176.600 0.076 0.000 1.043 443 K CA 1.486 57.876 56.287 0.172 0.000 0.991 443 K CB -0.720 31.936 32.500 0.259 0.000 0.744 443 K HN 0.498 nan 8.250 nan 0.000 0.445 444 T N -1.266 113.278 114.554 -0.016 0.000 2.770 444 T HA 0.295 4.645 4.350 0.000 0.000 0.281 444 T C 1.024 175.623 174.700 -0.168 0.000 0.981 444 T CA 0.083 62.056 62.100 -0.210 0.000 0.955 444 T CB 1.295 69.861 68.868 -0.503 0.000 1.060 444 T HN 0.300 nan 8.240 nan 0.000 0.531 445 A N 0.552 123.268 122.820 -0.174 0.000 1.968 445 A HA 0.065 4.385 4.320 0.000 0.000 0.217 445 A C 1.494 179.010 177.584 -0.114 0.000 1.169 445 A CA 1.170 53.145 52.037 -0.102 0.000 0.638 445 A CB -0.479 18.467 19.000 -0.090 0.000 0.812 445 A HN 0.912 nan 8.150 nan 0.000 0.446 446 E N -1.117 118.927 120.200 -0.261 0.000 2.303 446 E HA 0.227 4.577 4.350 0.000 0.000 0.211 446 E C -0.450 176.068 176.600 -0.137 0.000 1.223 446 E CA -0.105 56.156 56.400 -0.232 0.000 1.344 446 E CB -0.534 28.978 29.700 -0.313 0.000 1.299 446 E HN 0.726 nan 8.360 nan 0.000 0.441 447 F N 0.119 120.065 119.950 -0.005 0.000 2.856 447 F HA 0.168 4.695 4.527 0.000 0.000 0.333 447 F C 1.526 177.343 175.800 0.030 0.000 1.200 447 F CA -0.438 57.566 58.000 0.007 0.000 1.128 447 F CB 0.836 39.835 39.000 -0.001 0.000 1.172 447 F HN 0.007 nan 8.300 nan 0.000 0.511 448 Q N 0.171 120.094 119.800 0.206 0.000 2.089 448 Q HA 0.055 4.395 4.340 0.000 0.000 0.195 448 Q C 0.385 176.492 176.000 0.178 0.000 0.963 448 Q CA 0.993 56.901 55.803 0.176 0.000 0.834 448 Q CB 0.616 29.441 28.738 0.145 0.000 0.906 448 Q HN 0.120 nan 8.270 nan 0.000 0.452 449 V N -0.451 119.543 119.914 0.133 0.000 3.074 449 V HA 0.662 4.782 4.120 0.000 0.000 0.314 449 V C -1.049 175.080 176.094 0.058 0.000 1.117 449 V CA -1.122 61.208 62.300 0.049 0.000 1.014 449 V CB 1.848 33.668 31.823 -0.005 0.000 1.057 449 V HN 0.174 nan 8.190 nan 0.000 0.438 450 A N 2.019 124.850 122.820 0.018 0.000 2.292 450 A HA 0.663 4.983 4.320 0.000 0.000 0.319 450 A C 0.297 177.906 177.584 0.042 0.000 1.206 450 A CA -0.634 51.428 52.037 0.042 0.000 0.835 450 A CB 0.320 19.336 19.000 0.027 0.000 1.164 450 A HN 0.835 nan 8.150 nan 0.000 0.505 451 R N 1.172 121.714 120.500 0.069 0.000 2.445 451 R HA -0.064 4.276 4.340 0.000 0.000 0.276 451 R C 0.005 176.344 176.300 0.065 0.000 0.960 451 R CA 1.163 57.308 56.100 0.075 0.000 1.087 451 R CB -0.078 30.273 30.300 0.085 0.000 0.848 451 R HN 0.744 nan 8.270 nan 0.000 0.429 452 T N -0.610 113.987 114.554 0.073 0.000 3.041 452 T HA 0.076 4.426 4.350 0.000 0.000 0.276 452 T C 0.023 174.788 174.700 0.107 0.000 0.948 452 T CA 0.429 62.571 62.100 0.069 0.000 0.885 452 T CB 0.682 69.575 68.868 0.041 0.000 1.175 452 T HN 0.745 nan 8.240 nan 0.000 0.529 453 T N 0.218 114.840 114.554 0.113 0.000 2.775 453 T HA 0.419 4.770 4.350 0.000 0.000 0.320 453 T C -0.880 173.880 174.700 0.099 0.000 1.597 453 T CA -0.660 61.510 62.100 0.117 0.000 1.022 453 T CB 0.711 69.614 68.868 0.058 0.000 1.485 453 T HN -0.213 nan 8.240 nan 0.000 0.494 454 L N 3.013 124.291 121.223 0.093 0.000 2.554 454 L HA 0.275 4.615 4.340 0.000 0.000 0.225 454 L C 2.319 179.197 176.870 0.013 0.000 1.104 454 L CA 0.322 55.199 54.840 0.062 0.000 0.866 454 L CB -1.309 40.797 42.059 0.078 0.000 1.047 454 L HN 0.631 nan 8.230 nan 0.000 0.468 455 L N 1.584 122.804 121.223 -0.005 0.000 1.990 455 L HA -0.149 4.191 4.340 0.000 0.000 0.213 455 L C -0.179 176.585 176.870 -0.176 0.000 1.072 455 L CA 2.384 57.182 54.840 -0.069 0.000 0.755 455 L CB -1.520 40.498 42.059 -0.068 0.000 0.889 455 L HN 0.145 nan 8.230 nan 0.000 0.432 456 P HA -0.153 nan 4.420 nan 0.000 0.208 456 P C 1.688 178.879 177.300 -0.182 0.000 1.180 456 P CA 1.969 64.919 63.100 -0.250 0.000 0.935 456 P CB -0.485 31.237 31.700 0.037 0.000 0.785 457 G N -0.276 108.506 108.800 -0.030 0.000 2.556 457 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 457 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 457 G C 1.600 176.470 174.900 -0.049 0.000 1.156 457 G CA 1.075 46.179 45.100 0.007 0.000 0.766 457 G HN 0.210 nan 8.290 nan 0.000 0.583 458 L N -0.689 120.487 121.223 -0.078 0.000 2.012 458 L HA -0.113 4.227 4.340 0.000 0.000 0.210 458 L C 2.904 179.686 176.870 -0.145 0.000 1.073 458 L CA 0.606 55.392 54.840 -0.090 0.000 0.748 458 L CB -0.403 41.621 42.059 -0.058 0.000 0.891 458 L HN 0.171 nan 8.230 nan 0.000 0.431 459 L N -0.069 121.016 121.223 -0.230 0.000 1.970 459 L HA -0.262 4.078 4.340 0.000 0.000 0.212 459 L C 2.464 179.219 176.870 -0.192 0.000 1.071 459 L CA 1.826 56.491 54.840 -0.291 0.000 0.751 459 L CB -0.906 40.801 42.059 -0.587 0.000 0.889 459 L HN 0.157 nan 8.230 nan 0.000 0.432 460 K N -1.319 119.008 120.400 -0.122 0.000 2.228 460 K HA -0.201 4.119 4.320 0.000 0.000 0.205 460 K C 1.902 178.483 176.600 -0.031 0.000 1.045 460 K CA 1.765 58.057 56.287 0.008 0.000 0.931 460 K CB -0.518 32.027 32.500 0.075 0.000 0.727 460 K HN 0.388 nan 8.250 nan 0.000 0.458 461 T N 1.475 115.988 114.554 -0.067 0.000 2.812 461 T HA -0.022 4.328 4.350 0.000 0.000 0.264 461 T C 1.909 176.535 174.700 -0.124 0.000 1.042 461 T CA 0.959 63.015 62.100 -0.073 0.000 1.140 461 T CB -0.140 68.682 68.868 -0.078 0.000 0.870 461 T HN 0.148 nan 8.240 nan 0.000 0.445 462 I N 1.696 122.145 120.570 -0.202 0.000 2.179 462 I HA -0.169 4.001 4.170 0.000 0.000 0.242 462 I C 2.976 178.939 176.117 -0.256 0.000 1.088 462 I CA 1.113 62.215 61.300 -0.330 0.000 1.357 462 I CB -0.633 36.996 38.000 -0.618 0.000 1.051 462 I HN 0.162 nan 8.210 nan 0.000 0.409 463 A N 1.003 123.719 122.820 -0.174 0.000 1.917 463 A HA -0.224 4.096 4.320 0.000 0.000 0.219 463 A C 2.425 179.975 177.584 -0.058 0.000 1.182 463 A CA 2.229 54.217 52.037 -0.081 0.000 0.633 463 A CB -0.864 18.131 19.000 -0.008 0.000 0.819 463 A HN 0.476 nan 8.150 nan 0.000 0.448 464 A N -1.337 121.451 122.820 -0.054 0.000 2.208 464 A HA 0.074 4.394 4.320 0.000 0.000 0.209 464 A C 1.115 178.672 177.584 -0.045 0.000 1.161 464 A CA 0.568 52.583 52.037 -0.036 0.000 0.782 464 A CB -0.176 18.812 19.000 -0.020 0.000 0.816 464 A HN 0.483 nan 8.150 nan 0.000 0.477 465 N N -0.021 118.635 118.700 -0.073 0.000 2.467 465 N HA 0.099 4.839 4.740 0.000 0.000 0.278 465 N C 0.583 176.054 175.510 -0.066 0.000 1.306 465 N CA -0.149 52.859 53.050 -0.069 0.000 0.905 465 N CB 0.414 38.851 38.487 -0.084 0.000 1.236 465 N HN 0.501 nan 8.380 nan 0.000 0.509 466 R N 0.941 121.413 120.500 -0.047 0.000 2.127 466 R HA -0.158 4.182 4.340 0.000 0.000 0.238 466 R C 1.657 177.955 176.300 -0.003 0.000 1.134 466 R CA 1.098 57.189 56.100 -0.015 0.000 0.975 466 R CB -0.355 29.947 30.300 0.003 0.000 0.865 466 R HN 0.314 nan 8.270 nan 0.000 0.447 467 K N 0.131 120.524 120.400 -0.013 0.000 2.519 467 K HA -0.003 4.317 4.320 0.000 0.000 0.196 467 K C 0.420 177.013 176.600 -0.013 0.000 1.041 467 K CA 0.626 56.907 56.287 -0.010 0.000 0.954 467 K CB 0.026 32.518 32.500 -0.012 0.000 0.774 467 K HN 0.025 nan 8.250 nan 0.000 0.480 468 M N 2.299 121.887 119.600 -0.020 0.000 2.216 468 M HA 0.287 4.767 4.480 0.000 0.000 0.356 468 M C -2.083 174.208 176.300 -0.015 0.000 1.205 468 M CA -2.925 52.360 55.300 -0.025 0.000 1.122 468 M CB 0.114 32.687 32.600 -0.045 0.000 1.571 468 M HN -0.150 nan 8.290 nan 0.000 0.464 469 P HA -0.029 nan 4.420 nan 0.000 0.271 469 P C 1.123 178.410 177.300 -0.023 0.000 1.212 469 P CA -0.088 63.001 63.100 -0.019 0.000 0.788 469 P CB 0.400 32.086 31.700 -0.024 0.000 0.865 470 L N 0.185 121.394 121.223 -0.023 0.000 2.350 470 L HA -0.208 4.132 4.340 0.000 0.000 0.250 470 L C -1.075 175.758 176.870 -0.062 0.000 1.109 470 L CA 1.797 56.618 54.840 -0.032 0.000 0.820 470 L CB -2.214 39.828 42.059 -0.028 0.000 0.977 470 L HN 0.503 nan 8.230 nan 0.000 0.423 471 P HA 0.290 nan 4.420 nan 0.000 0.300 471 P C -1.226 175.913 177.300 -0.268 0.000 1.326 471 P CA -0.209 62.736 63.100 -0.258 0.000 0.844 471 P CB 1.325 32.800 31.700 -0.374 0.000 0.992 472 L N 4.212 125.299 121.223 -0.226 0.000 2.276 472 L HA 0.367 4.707 4.340 0.000 0.000 0.286 472 L C 0.831 177.498 176.870 -0.340 0.000 1.061 472 L CA -0.263 54.453 54.840 -0.207 0.000 0.807 472 L CB 0.904 42.888 42.059 -0.124 0.000 1.177 472 L HN 0.269 nan 8.230 nan 0.000 0.429 473 K N 5.044 125.211 120.400 -0.390 0.000 2.530 473 K HA 0.444 4.764 4.320 0.000 0.000 0.230 473 K C -1.286 175.129 176.600 -0.307 0.000 1.002 473 K CA -0.716 55.173 56.287 -0.664 0.000 1.014 473 K CB 1.416 33.176 32.500 -1.232 0.000 1.286 473 K HN 0.256 nan 8.250 nan 0.000 0.480 474 L N 3.053 124.269 121.223 -0.012 0.000 2.352 474 L HA 0.640 4.980 4.340 0.000 0.000 0.269 474 L C -0.405 176.732 176.870 0.446 0.000 1.034 474 L CA -0.560 54.373 54.840 0.155 0.000 0.806 474 L CB 0.557 42.624 42.059 0.013 0.000 1.244 474 L HN 0.510 nan 8.230 nan 0.000 0.447 475 F N -0.747 119.308 119.950 0.175 0.000 2.744 475 F HA 0.755 5.282 4.527 0.000 0.000 0.311 475 F C -1.252 174.576 175.800 0.047 0.000 1.144 475 F CA -0.741 57.335 58.000 0.128 0.000 0.938 475 F CB 1.478 40.555 39.000 0.129 0.000 1.292 475 F HN 0.531 nan 8.300 nan 0.000 0.444 476 E N 2.370 122.557 120.200 -0.022 0.000 2.378 476 E HA 0.571 4.921 4.350 0.000 0.000 0.283 476 E C -1.965 174.699 176.600 0.106 0.000 0.979 476 E CA -0.760 55.534 56.400 -0.177 0.000 0.795 476 E CB 2.507 32.120 29.700 -0.145 0.000 1.221 476 E HN 0.765 nan 8.360 nan 0.000 0.428 477 I N 2.715 123.335 120.570 0.084 0.000 2.502 477 I HA 0.348 4.518 4.170 0.000 0.000 0.276 477 I C -0.320 175.812 176.117 0.026 0.000 1.057 477 I CA -0.160 61.198 61.300 0.096 0.000 1.163 477 I CB 1.348 39.417 38.000 0.114 0.000 1.288 477 I HN 0.248 nan 8.210 nan 0.000 0.479 478 S N 2.644 118.357 115.700 0.023 0.000 2.851 478 S HA 0.503 4.973 4.470 0.000 0.000 0.313 478 S C -1.084 173.508 174.600 -0.014 0.000 1.163 478 S CA -0.697 57.498 58.200 -0.008 0.000 0.850 478 S CB 1.935 65.124 63.200 -0.018 0.000 1.245 478 S HN 0.418 nan 8.310 nan 0.000 0.558 479 D N 0.860 121.246 120.400 -0.024 0.000 2.294 479 D HA 0.647 5.287 4.640 0.000 0.000 0.250 479 D C -0.511 175.786 176.300 -0.006 0.000 1.058 479 D CA -0.127 53.851 54.000 -0.036 0.000 0.950 479 D CB 0.870 41.656 40.800 -0.025 0.000 1.158 479 D HN 0.420 nan 8.370 nan 0.000 0.453 480 I N -2.021 118.543 120.570 -0.010 0.000 2.722 480 I HA 0.525 4.695 4.170 0.000 0.000 0.295 480 I C -1.098 175.062 176.117 0.071 0.000 1.161 480 I CA -1.041 60.287 61.300 0.045 0.000 1.032 480 I CB 1.655 39.716 38.000 0.102 0.000 1.244 480 I HN 0.098 nan 8.210 nan 0.000 0.421 481 V N 6.458 126.412 119.914 0.067 0.000 2.716 481 V HA 0.689 4.809 4.120 0.000 0.000 0.304 481 V C -0.301 175.829 176.094 0.059 0.000 1.053 481 V CA -0.575 61.770 62.300 0.076 0.000 0.984 481 V CB 1.697 33.548 31.823 0.046 0.000 1.021 481 V HN 0.754 nan 8.190 nan 0.000 0.467 482 I N 3.744 124.360 120.570 0.077 0.000 2.918 482 I HA 0.397 4.567 4.170 0.000 0.000 0.301 482 I C -0.717 175.433 176.117 0.055 0.000 1.312 482 I CA -0.984 60.337 61.300 0.035 0.000 1.007 482 I CB 2.568 40.556 38.000 -0.020 0.000 1.281 482 I HN 0.469 nan 8.210 nan 0.000 0.440 483 K N 3.033 123.450 120.400 0.029 0.000 2.298 483 K HA 0.255 4.575 4.320 0.000 0.000 0.280 483 K C -0.971 175.661 176.600 0.054 0.000 1.032 483 K CA -0.297 56.013 56.287 0.038 0.000 0.958 483 K CB 0.763 33.279 32.500 0.027 0.000 0.978 483 K HN 0.404 nan 8.250 nan 0.000 0.472 484 D N 1.315 121.752 120.400 0.061 0.000 2.575 484 D HA 0.089 4.729 4.640 0.000 0.000 0.250 484 D C 0.038 176.367 176.300 0.049 0.000 1.279 484 D CA -0.305 53.736 54.000 0.069 0.000 0.925 484 D CB 1.561 42.422 40.800 0.101 0.000 1.261 484 D HN 0.335 nan 8.370 nan 0.000 0.567 485 S N 2.345 118.070 115.700 0.041 0.000 2.500 485 S HA -0.062 4.408 4.470 0.000 0.000 0.239 485 S C 0.970 175.587 174.600 0.029 0.000 0.989 485 S CA 0.563 58.782 58.200 0.032 0.000 0.951 485 S CB -0.174 63.043 63.200 0.029 0.000 0.759 485 S HN 0.539 nan 8.310 nan 0.000 0.523 486 N N 1.845 120.565 118.700 0.033 0.000 2.453 486 N HA 0.102 4.842 4.740 0.000 0.000 0.270 486 N C -0.687 174.836 175.510 0.022 0.000 1.195 486 N CA -0.107 52.959 53.050 0.026 0.000 0.902 486 N CB 0.728 39.232 38.487 0.028 0.000 1.186 486 N HN 0.273 nan 8.380 nan 0.000 0.510 487 T N -2.481 112.086 114.554 0.022 0.000 2.971 487 T HA 0.088 4.438 4.350 0.000 0.000 0.304 487 T C 0.804 175.511 174.700 0.011 0.000 1.038 487 T CA -0.916 61.193 62.100 0.014 0.000 1.007 487 T CB 1.848 70.728 68.868 0.019 0.000 1.055 487 T HN 0.035 nan 8.240 nan 0.000 0.451 488 D N 2.280 122.683 120.400 0.005 0.000 2.220 488 D HA -0.180 4.460 4.640 0.000 0.000 0.198 488 D C 1.542 177.845 176.300 0.006 0.000 1.001 488 D CA 1.297 55.299 54.000 0.003 0.000 0.875 488 D CB -0.465 40.333 40.800 -0.003 0.000 0.921 488 D HN 0.353 nan 8.370 nan 0.000 0.454 489 V N -1.068 118.851 119.914 0.008 0.000 2.825 489 V HA 0.321 4.441 4.120 0.000 0.000 0.246 489 V C 1.830 177.934 176.094 0.016 0.000 1.068 489 V CA 1.614 63.920 62.300 0.010 0.000 1.088 489 V CB 0.210 32.038 31.823 0.008 0.000 0.733 489 V HN 0.640 nan 8.190 nan 0.000 0.468 490 G N -0.811 108.001 108.800 0.021 0.000 2.255 490 G HA2 0.086 4.046 3.960 0.000 0.000 0.196 490 G HA3 0.086 4.046 3.960 0.000 0.000 0.196 490 G C 0.129 175.050 174.900 0.035 0.000 0.998 490 G CA 0.048 45.165 45.100 0.027 0.000 0.656 490 G HN 1.362 nan 8.290 nan 0.000 0.490 491 A N -0.534 122.309 122.820 0.037 0.000 2.527 491 A HA 0.928 5.248 4.320 0.000 0.000 0.293 491 A C -0.642 176.980 177.584 0.063 0.000 1.117 491 A CA 0.149 52.217 52.037 0.053 0.000 0.723 491 A CB 1.943 20.968 19.000 0.042 0.000 1.313 491 A HN 0.852 nan 8.150 nan 0.000 0.411 492 K N 0.780 121.246 120.400 0.111 0.000 2.498 492 K HA 0.384 4.704 4.320 0.000 0.000 0.254 492 K C -1.251 175.440 176.600 0.153 0.000 0.933 492 K CA -0.538 55.809 56.287 0.099 0.000 0.806 492 K CB 1.553 34.117 32.500 0.108 0.000 1.301 492 K HN 0.868 nan 8.250 nan 0.000 0.432 493 N N 2.036 120.745 118.700 0.014 0.000 2.508 493 N HA 0.291 5.031 4.740 0.000 0.000 0.285 493 N C -1.417 174.032 175.510 -0.102 0.000 1.144 493 N CA -0.296 52.776 53.050 0.036 0.000 0.978 493 N CB 0.784 39.260 38.487 -0.018 0.000 1.180 493 N HN 0.320 nan 8.380 nan 0.000 0.484 494 Y N 0.157 120.360 120.300 -0.161 0.000 2.492 494 Y HA 0.315 4.865 4.550 0.000 0.000 0.346 494 Y C -0.036 175.637 175.900 -0.378 0.000 0.997 494 Y CA -0.896 57.047 58.100 -0.260 0.000 1.025 494 Y CB 1.351 39.608 38.460 -0.338 0.000 1.263 494 Y HN 0.175 nan 8.280 nan 0.000 0.454 495 R N 2.933 123.345 120.500 -0.147 0.000 2.235 495 R HA 0.245 4.585 4.340 0.000 0.000 0.338 495 R C -1.024 175.259 176.300 -0.029 0.000 1.087 495 R CA -0.351 55.683 56.100 -0.109 0.000 0.948 495 R CB -0.300 29.959 30.300 -0.068 0.000 1.099 495 R HN 0.661 nan 8.270 nan 0.000 0.483 496 H N 2.266 121.379 119.070 0.073 0.000 2.463 496 H HA 0.278 4.834 4.556 0.000 0.000 0.332 496 H C -0.151 175.200 175.328 0.039 0.000 1.127 496 H CA -0.809 55.274 56.048 0.059 0.000 1.238 496 H CB 2.145 31.942 29.762 0.058 0.000 1.478 496 H HN 0.346 nan 8.280 nan 0.000 0.499 497 L N 2.924 124.241 121.223 0.156 0.000 2.280 497 L HA 0.387 4.727 4.340 0.000 0.000 0.287 497 L C -0.836 176.083 176.870 0.082 0.000 1.023 497 L CA -0.468 54.425 54.840 0.089 0.000 0.819 497 L CB 0.506 42.556 42.059 -0.015 0.000 1.212 497 L HN 0.592 nan 8.230 nan 0.000 0.420 498 C N 5.425 124.800 119.300 0.125 0.000 2.396 498 C HA 0.946 5.407 4.460 0.000 0.000 0.321 498 C C 0.096 175.184 174.990 0.163 0.000 1.233 498 C CA -0.031 59.052 59.018 0.108 0.000 1.440 498 C CB 0.473 28.271 27.740 0.097 0.000 2.110 498 C HN 1.017 nan 8.230 nan 0.000 0.473 499 A N 4.339 127.250 122.820 0.153 0.000 2.430 499 A HA 0.965 5.285 4.320 0.000 0.000 0.300 499 A C -0.773 176.982 177.584 0.283 0.000 1.124 499 A CA -0.199 51.998 52.037 0.266 0.000 0.766 499 A CB 1.640 20.736 19.000 0.161 0.000 1.328 499 A HN 2.006 nan 8.150 nan 0.000 0.424 500 V N -2.130 118.009 119.914 0.375 0.000 3.012 500 V HA 0.705 4.825 4.120 0.000 0.000 0.307 500 V C -1.360 174.927 176.094 0.321 0.000 1.166 500 V CA -0.723 61.754 62.300 0.296 0.000 0.974 500 V CB 1.329 33.246 31.823 0.157 0.000 1.040 500 V HN 1.050 nan 8.190 nan 0.000 0.428 501 Y N 3.555 123.970 120.300 0.192 0.000 2.328 501 Y HA 0.722 5.272 4.550 0.000 0.000 0.333 501 Y C -1.414 174.582 175.900 0.160 0.000 0.958 501 Y CA -0.928 57.250 58.100 0.129 0.000 1.167 501 Y CB 1.765 40.310 38.460 0.141 0.000 1.151 501 Y HN 0.839 nan 8.280 nan 0.000 0.470 502 Y N 7.138 127.269 120.300 -0.282 0.000 2.328 502 Y HA 0.493 5.043 4.550 0.000 0.000 0.333 502 Y C -0.783 174.965 175.900 -0.253 0.000 0.958 502 Y CA -0.638 57.365 58.100 -0.161 0.000 1.167 502 Y CB 0.757 39.131 38.460 -0.142 0.000 1.151 502 Y HN 0.846 nan 8.280 nan 0.000 0.470 503 N N 2.904 121.420 118.700 -0.306 0.000 3.227 503 N HA 0.138 4.878 4.740 0.000 0.000 0.241 503 N C 0.132 175.536 175.510 -0.177 0.000 1.480 503 N CA -0.723 52.210 53.050 -0.195 0.000 0.886 503 N CB 1.288 39.777 38.487 0.003 0.000 1.406 503 N HN 0.314 nan 8.380 nan 0.000 0.514 504 K N 0.276 120.616 120.400 -0.099 0.000 2.077 504 K HA -0.173 4.147 4.320 0.000 0.000 0.213 504 K C 0.360 176.921 176.600 -0.065 0.000 1.051 504 K CA 1.823 58.059 56.287 -0.085 0.000 0.929 504 K CB -0.981 31.496 32.500 -0.038 0.000 0.715 504 K HN 0.677 nan 8.250 nan 0.000 0.451 505 N N 0.298 118.998 118.700 -0.000 0.000 2.314 505 N HA 0.258 4.999 4.740 0.000 0.000 0.304 505 N C -2.942 172.618 175.510 0.083 0.000 1.073 505 N CA -1.905 51.153 53.050 0.014 0.000 0.822 505 N CB 2.064 40.564 38.487 0.022 0.000 1.280 505 N HN -0.205 nan 8.380 nan 0.000 0.489 506 P HA 0.153 nan 4.420 nan 0.000 0.275 506 P C 0.119 177.456 177.300 0.062 0.000 1.227 506 P CA -0.175 63.007 63.100 0.137 0.000 0.781 506 P CB 0.980 32.739 31.700 0.098 0.000 0.906 507 G N 1.989 110.719 108.800 -0.117 0.000 3.639 507 G HA2 -0.021 3.939 3.960 0.000 0.000 0.279 507 G HA3 -0.021 3.939 3.960 0.000 0.000 0.279 507 G C 0.588 175.380 174.900 -0.181 0.000 1.312 507 G CA -0.379 44.389 45.100 -0.553 0.000 1.355 507 G HN 0.394 nan 8.290 nan 0.000 0.595 508 F N 1.688 121.590 119.950 -0.080 0.000 2.271 508 F HA -0.197 4.330 4.527 0.000 0.000 0.302 508 F C 2.143 177.955 175.800 0.020 0.000 1.063 508 F CA 1.921 59.931 58.000 0.017 0.000 1.362 508 F CB 0.426 39.461 39.000 0.058 0.000 1.060 508 F HN 0.415 nan 8.300 nan 0.000 0.521 509 E N -0.079 120.099 120.200 -0.036 0.000 2.190 509 E HA -0.038 4.312 4.350 0.000 0.000 0.191 509 E C 2.169 178.720 176.600 -0.082 0.000 0.978 509 E CA 1.144 57.494 56.400 -0.085 0.000 0.839 509 E CB -0.647 29.037 29.700 -0.027 0.000 0.787 509 E HN 0.554 nan 8.360 nan 0.000 0.473 510 I N 0.354 120.841 120.570 -0.139 0.000 2.761 510 I HA -0.103 4.067 4.170 0.000 0.000 0.261 510 I C 1.300 177.381 176.117 -0.060 0.000 1.198 510 I CA 0.624 61.855 61.300 -0.116 0.000 1.482 510 I CB 0.253 38.119 38.000 -0.224 0.000 1.100 510 I HN 0.091 nan 8.210 nan 0.000 0.445 511 I N 0.367 120.882 120.570 -0.092 0.000 2.480 511 I HA -0.234 3.936 4.170 0.000 0.000 0.251 511 I C 2.423 178.457 176.117 -0.137 0.000 1.124 511 I CA 1.303 62.583 61.300 -0.033 0.000 1.444 511 I CB -1.295 36.719 38.000 0.023 0.000 1.098 511 I HN 0.391 nan 8.210 nan 0.000 0.428 512 H N 1.055 119.919 119.070 -0.343 0.000 2.353 512 H HA -0.130 4.426 4.556 0.000 0.000 0.300 512 H C 2.001 177.216 175.328 -0.189 0.000 1.090 512 H CA 1.833 57.676 56.048 -0.342 0.000 1.327 512 H CB 0.091 29.596 29.762 -0.427 0.000 1.383 512 H HN 0.301 nan 8.280 nan 0.000 0.508 513 G N 0.938 109.690 108.800 -0.079 0.000 2.443 513 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 513 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 513 G C 1.825 176.641 174.900 -0.140 0.000 1.131 513 G CA 0.597 45.648 45.100 -0.083 0.000 0.775 513 G HN 0.392 nan 8.290 nan 0.000 0.547 514 L N 0.313 121.442 121.223 -0.157 0.000 2.027 514 L HA 0.184 4.524 4.340 0.000 0.000 0.206 514 L C 2.562 179.263 176.870 -0.280 0.000 1.074 514 L CA 1.359 56.065 54.840 -0.224 0.000 0.745 514 L CB -0.468 41.432 42.059 -0.266 0.000 0.898 514 L HN 0.217 nan 8.230 nan 0.000 0.433 515 L N -0.874 120.169 121.223 -0.300 0.000 2.079 515 L HA -0.244 4.096 4.340 0.000 0.000 0.210 515 L C 2.065 178.699 176.870 -0.393 0.000 1.081 515 L CA 1.717 56.342 54.840 -0.358 0.000 0.752 515 L CB -0.536 41.304 42.059 -0.365 0.000 0.896 515 L HN 0.352 nan 8.230 nan 0.000 0.433 516 D N -0.450 119.750 120.400 -0.333 0.000 2.117 516 D HA -0.232 4.408 4.640 0.000 0.000 0.197 516 D C 2.190 178.389 176.300 -0.167 0.000 0.987 516 D CA 1.156 55.029 54.000 -0.212 0.000 0.829 516 D CB -0.029 40.700 40.800 -0.117 0.000 0.961 516 D HN 0.229 nan 8.370 nan 0.000 0.460 517 R N 0.971 121.367 120.500 -0.174 0.000 2.070 517 R HA -0.064 4.276 4.340 0.000 0.000 0.233 517 R C 2.447 178.632 176.300 -0.192 0.000 1.137 517 R CA 0.944 56.953 56.100 -0.151 0.000 0.945 517 R CB -0.794 29.413 30.300 -0.155 0.000 0.845 517 R HN 0.130 nan 8.270 nan 0.000 0.430 518 I N 0.150 120.561 120.570 -0.266 0.000 2.113 518 I HA -0.391 3.779 4.170 0.000 0.000 0.242 518 I C 2.147 178.072 176.117 -0.319 0.000 1.064 518 I CA 1.548 62.660 61.300 -0.313 0.000 1.320 518 I CB -0.316 37.456 38.000 -0.380 0.000 1.028 518 I HN 0.301 nan 8.210 nan 0.000 0.406 519 M N -0.321 119.063 119.600 -0.361 0.000 2.117 519 M HA -0.253 4.227 4.480 0.000 0.000 0.262 519 M C 2.290 178.535 176.300 -0.093 0.000 1.065 519 M CA 1.681 56.795 55.300 -0.310 0.000 1.114 519 M CB -1.270 30.994 32.600 -0.559 0.000 1.361 519 M HN 0.365 nan 8.290 nan 0.000 0.408 520 Q N 0.008 119.768 119.800 -0.066 0.000 2.124 520 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 520 Q C 1.953 177.930 176.000 -0.038 0.000 0.977 520 Q CA 1.082 56.878 55.803 -0.013 0.000 0.850 520 Q CB 0.134 28.860 28.738 -0.020 0.000 0.901 520 Q HN 0.313 nan 8.270 nan 0.000 0.429 521 L N 0.495 121.667 121.223 -0.086 0.000 2.056 521 L HA -0.131 4.209 4.340 0.000 0.000 0.207 521 L C 2.088 178.917 176.870 -0.068 0.000 1.078 521 L CA 1.445 56.234 54.840 -0.084 0.000 0.749 521 L CB -0.914 41.071 42.059 -0.124 0.000 0.901 521 L HN 0.372 nan 8.230 nan 0.000 0.433 522 L N -0.657 120.512 121.223 -0.090 0.000 2.627 522 L HA -0.024 4.316 4.340 0.000 0.000 0.233 522 L C 0.246 177.138 176.870 0.036 0.000 1.144 522 L CA -0.019 54.795 54.840 -0.043 0.000 0.892 522 L CB -0.514 41.477 42.059 -0.112 0.000 1.039 522 L HN 0.266 nan 8.230 nan 0.000 0.442 523 D N 0.583 121.001 120.400 0.029 0.000 2.697 523 D HA -0.167 4.473 4.640 0.000 0.000 0.238 523 D C -0.701 175.662 176.300 0.104 0.000 1.152 523 D CA 0.316 54.350 54.000 0.056 0.000 0.666 523 D CB -0.547 40.279 40.800 0.043 0.000 1.037 523 D HN -0.016 nan 8.370 nan 0.000 0.423 524 V N 2.215 122.220 119.914 0.151 0.000 2.326 524 V HA 0.452 4.572 4.120 0.000 0.000 0.281 524 V C -1.556 174.713 176.094 0.293 0.000 1.015 524 V CA -1.276 61.173 62.300 0.248 0.000 0.823 524 V CB 1.551 33.596 31.823 0.370 0.000 1.009 524 V HN 0.171 nan 8.190 nan 0.000 0.436 525 P HA 0.215 nan 4.420 nan 0.000 0.272 525 P C -2.727 174.465 177.300 -0.180 0.000 1.223 525 P CA -1.580 61.539 63.100 0.032 0.000 0.784 525 P CB 0.447 32.148 31.700 0.002 0.000 0.923 526 P HA 0.266 nan 4.420 nan 0.000 0.276 526 P C 0.292 177.347 177.300 -0.409 0.000 1.253 526 P CA 0.753 63.397 63.100 -0.760 0.000 0.766 526 P CB 0.260 31.698 31.700 -0.436 0.000 0.845 527 G N 2.579 111.141 108.800 -0.398 0.000 2.355 527 G HA2 -0.096 3.864 3.960 0.000 0.000 0.619 527 G HA3 -0.096 3.864 3.960 0.000 0.000 0.619 527 G C -0.175 174.658 174.900 -0.112 0.000 1.337 527 G CA -0.327 44.662 45.100 -0.186 0.000 0.993 527 G HN 0.454 nan 8.290 nan 0.000 0.599 528 E N -1.260 118.901 120.200 -0.065 0.000 2.434 528 E HA 0.059 4.409 4.350 0.000 0.000 0.207 528 E C 1.385 177.972 176.600 -0.022 0.000 0.929 528 E CA 0.252 56.635 56.400 -0.028 0.000 1.001 528 E CB 0.183 29.863 29.700 -0.033 0.000 1.016 528 E HN 0.433 nan 8.360 nan 0.000 0.502 529 D N 1.604 121.985 120.400 -0.031 0.000 2.095 529 D HA -0.176 4.464 4.640 0.000 0.000 0.192 529 D C 1.521 177.812 176.300 -0.016 0.000 0.990 529 D CA 1.234 55.220 54.000 -0.023 0.000 0.836 529 D CB 0.109 40.893 40.800 -0.026 0.000 0.979 529 D HN 0.069 nan 8.370 nan 0.000 0.447 530 K N -0.424 119.964 120.400 -0.020 0.000 2.362 530 K HA -0.118 4.202 4.320 0.000 0.000 0.202 530 K C 1.312 177.913 176.600 0.002 0.000 1.045 530 K CA 0.875 57.156 56.287 -0.010 0.000 0.936 530 K CB -0.051 32.440 32.500 -0.015 0.000 0.747 530 K HN 0.362 nan 8.250 nan 0.000 0.467 531 G N -0.353 108.450 108.800 0.004 0.000 2.157 531 G HA2 -0.245 3.715 3.960 0.000 0.000 0.239 531 G HA3 -0.245 3.715 3.960 0.000 0.000 0.239 531 G C 0.681 175.610 174.900 0.049 0.000 0.982 531 G CA 0.177 45.290 45.100 0.021 0.000 0.650 531 G HN 0.488 nan 8.290 nan 0.000 0.527 532 G N 0.280 109.109 108.800 0.048 0.000 2.707 532 G HA2 0.478 4.438 3.960 0.000 0.000 0.204 532 G HA3 0.478 4.438 3.960 0.000 0.000 0.204 532 G C 0.373 175.418 174.900 0.242 0.000 1.435 532 G CA 1.514 46.684 45.100 0.118 0.000 0.890 532 G HN 1.830 nan 8.290 nan 0.000 0.552 533 Y N -2.132 118.216 120.300 0.082 0.000 2.565 533 Y HA 0.569 5.119 4.550 0.000 0.000 0.330 533 Y C -1.097 174.855 175.900 0.086 0.000 1.150 533 Y CA -1.800 56.365 58.100 0.109 0.000 1.055 533 Y CB 1.209 39.750 38.460 0.135 0.000 1.337 533 Y HN 0.794 nan 8.280 nan 0.000 0.457 534 V N 0.925 121.024 119.914 0.308 0.000 2.733 534 V HA 0.700 4.821 4.120 0.000 0.000 0.306 534 V C -1.088 175.169 176.094 0.272 0.000 1.084 534 V CA -1.098 61.312 62.300 0.183 0.000 0.905 534 V CB 1.343 33.185 31.823 0.032 0.000 1.010 534 V HN 0.751 nan 8.190 nan 0.000 0.424 535 I N 3.238 123.956 120.570 0.245 0.000 2.379 535 I HA 0.489 4.659 4.170 0.000 0.000 0.290 535 I C 0.440 176.658 176.117 0.168 0.000 1.063 535 I CA -0.072 61.372 61.300 0.240 0.000 1.351 535 I CB 0.303 38.467 38.000 0.273 0.000 1.410 535 I HN 0.592 nan 8.210 nan 0.000 0.505 536 K N 5.430 125.935 120.400 0.175 0.000 2.367 536 K HA 0.702 5.022 4.320 0.000 0.000 0.263 536 K C -0.143 176.519 176.600 0.103 0.000 1.000 536 K CA -0.730 55.603 56.287 0.077 0.000 0.891 536 K CB 1.643 34.106 32.500 -0.060 0.000 1.117 536 K HN 0.774 nan 8.250 nan 0.000 0.443 537 A N 2.214 125.077 122.820 0.072 0.000 2.609 537 A HA 0.087 4.407 4.320 0.000 0.000 0.232 537 A C 0.194 177.800 177.584 0.038 0.000 1.041 537 A CA 0.708 52.779 52.037 0.057 0.000 0.753 537 A CB 0.268 19.287 19.000 0.032 0.000 0.966 537 A HN 0.625 nan 8.150 nan 0.000 0.510 538 S N -0.106 115.602 115.700 0.013 0.000 2.672 538 S HA 0.565 5.035 4.470 0.000 0.000 0.271 538 S C -1.431 173.143 174.600 -0.042 0.000 1.171 538 S CA -0.500 57.700 58.200 0.000 0.000 0.817 538 S CB 1.438 64.656 63.200 0.029 0.000 1.150 538 S HN 0.923 nan 8.310 nan 0.000 0.478 539 E N -0.194 119.986 120.200 -0.034 0.000 2.195 539 E HA 0.706 5.056 4.350 0.000 0.000 0.271 539 E C -0.557 176.032 176.600 -0.018 0.000 0.923 539 E CA -0.388 55.991 56.400 -0.036 0.000 0.790 539 E CB 1.584 31.267 29.700 -0.028 0.000 1.155 539 E HN 0.837 nan 8.360 nan 0.000 0.402 540 G N 3.665 112.483 108.800 0.030 0.000 2.719 540 G HA2 0.378 4.338 3.960 0.000 0.000 0.298 540 G HA3 0.378 4.338 3.960 0.000 0.000 0.298 540 G C -2.178 172.850 174.900 0.213 0.000 1.433 540 G CA -1.459 43.736 45.100 0.158 0.000 1.034 540 G HN 0.487 nan 8.290 nan 0.000 0.517 541 P HA 0.036 nan 4.420 nan 0.000 0.244 541 P C 1.036 178.387 177.300 0.086 0.000 1.211 541 P CA 0.847 63.987 63.100 0.066 0.000 0.760 541 P CB 0.688 32.422 31.700 0.056 0.000 0.961 542 A N -1.567 121.360 122.820 0.178 0.000 2.419 542 A HA 0.377 4.697 4.320 0.000 0.000 0.233 542 A C 0.219 177.713 177.584 -0.151 0.000 1.217 542 A CA -0.136 51.901 52.037 -0.001 0.000 0.944 542 A CB 0.079 18.993 19.000 -0.142 0.000 1.025 542 A HN 0.031 nan 8.150 nan 0.000 0.524 543 F N -1.240 118.774 119.950 0.107 0.000 2.508 543 F HA 0.544 5.071 4.527 0.000 0.000 0.325 543 F C -0.171 175.714 175.800 0.142 0.000 1.090 543 F CA -1.900 56.186 58.000 0.144 0.000 0.945 543 F CB 0.887 39.942 39.000 0.091 0.000 1.156 543 F HN 0.116 nan 8.300 nan 0.000 0.463 544 F N 5.217 125.319 119.950 0.253 0.000 2.590 544 F HA 0.262 4.789 4.527 0.000 0.000 0.389 544 F C -2.124 173.724 175.800 0.081 0.000 1.049 544 F CA -2.601 55.519 58.000 0.200 0.000 1.199 544 F CB 0.008 39.090 39.000 0.137 0.000 1.058 544 F HN 0.249 nan 8.300 nan 0.000 0.556 545 P HA 0.076 nan 4.420 nan 0.000 0.263 545 P C 0.460 177.542 177.300 -0.365 0.000 1.168 545 P CA 1.797 64.677 63.100 -0.367 0.000 0.759 545 P CB 0.307 31.764 31.700 -0.405 0.000 0.782 546 G N 2.745 111.430 108.800 -0.193 0.000 2.168 546 G HA2 -0.301 3.659 3.960 0.000 0.000 0.263 546 G HA3 -0.301 3.659 3.960 0.000 0.000 0.263 546 G C 0.347 175.167 174.900 -0.135 0.000 0.977 546 G CA -0.119 44.897 45.100 -0.140 0.000 0.659 546 G HN 0.635 nan 8.290 nan 0.000 0.533 547 R N -0.847 119.549 120.500 -0.173 0.000 2.711 547 R HA 0.476 4.816 4.340 0.000 0.000 0.350 547 R C -0.281 175.767 176.300 -0.420 0.000 1.146 547 R CA 0.209 56.041 56.100 -0.447 0.000 1.190 547 R CB 0.341 30.439 30.300 -0.337 0.000 1.312 547 R HN 0.595 nan 8.270 nan 0.000 0.635 548 C N 0.376 119.578 119.300 -0.163 0.000 2.782 548 C HA 0.884 5.344 4.460 0.000 0.000 0.328 548 C C -0.940 174.026 174.990 -0.040 0.000 1.145 548 C CA -0.154 58.782 59.018 -0.136 0.000 1.358 548 C CB 1.259 28.856 27.740 -0.240 0.000 1.841 548 C HN 0.662 nan 8.230 nan 0.000 0.477 549 A N 3.835 126.651 122.820 -0.007 0.000 2.532 549 A HA 0.894 5.214 4.320 0.000 0.000 0.290 549 A C -1.344 176.246 177.584 0.010 0.000 1.143 549 A CA -0.438 51.636 52.037 0.062 0.000 0.728 549 A CB 1.541 20.654 19.000 0.188 0.000 1.317 549 A HN 0.968 nan 8.150 nan 0.000 0.414 550 E N 0.468 120.734 120.200 0.111 0.000 2.212 550 E HA 0.552 4.902 4.350 0.000 0.000 0.268 550 E C -1.160 175.559 176.600 0.198 0.000 0.902 550 E CA -0.704 55.756 56.400 0.101 0.000 0.779 550 E CB 1.047 30.863 29.700 0.193 0.000 1.172 550 E HN 0.513 nan 8.360 nan 0.000 0.409 551 I N 3.766 124.350 120.570 0.024 0.000 2.331 551 I HA 0.347 4.517 4.170 0.000 0.000 0.292 551 I C -0.586 175.526 176.117 -0.007 0.000 0.998 551 I CA -0.402 60.957 61.300 0.098 0.000 1.267 551 I CB -0.204 37.808 38.000 0.020 0.000 1.386 551 I HN 0.443 nan 8.210 nan 0.000 0.476 552 F N 3.998 124.009 119.950 0.102 0.000 2.520 552 F HA 0.820 5.347 4.527 0.000 0.000 0.322 552 F C 0.308 176.182 175.800 0.125 0.000 1.103 552 F CA -0.545 57.506 58.000 0.085 0.000 0.926 552 F CB 2.161 41.198 39.000 0.061 0.000 1.154 552 F HN 0.653 nan 8.300 nan 0.000 0.453 553 A N 1.826 124.773 122.820 0.212 0.000 2.586 553 A HA 0.650 4.970 4.320 0.000 0.000 0.291 553 A C -0.381 177.188 177.584 -0.025 0.000 1.062 553 A CA -1.152 50.966 52.037 0.134 0.000 0.666 553 A CB 1.069 20.176 19.000 0.178 0.000 1.281 553 A HN 0.777 nan 8.150 nan 0.000 0.421 554 R N 0.160 120.630 120.500 -0.049 0.000 3.266 554 R HA -0.209 4.131 4.340 0.000 0.000 0.245 554 R C 1.028 177.298 176.300 -0.049 0.000 0.941 554 R CA 1.256 57.302 56.100 -0.090 0.000 0.638 554 R CB -2.067 28.097 30.300 -0.227 0.000 1.019 554 R HN 2.559 nan 8.270 nan 0.000 0.462 555 G N 0.165 108.974 108.800 0.015 0.000 2.273 555 G HA2 -0.351 3.609 3.960 0.000 0.000 0.280 555 G HA3 -0.351 3.609 3.960 0.000 0.000 0.280 555 G C -0.014 174.917 174.900 0.052 0.000 1.047 555 G CA 1.054 46.179 45.100 0.042 0.000 0.869 555 G HN 0.850 nan 8.290 nan 0.000 0.502 556 Q N -2.315 117.523 119.800 0.064 0.000 2.900 556 Q HA 0.572 4.912 4.340 0.000 0.000 0.297 556 Q C -0.637 175.295 176.000 -0.113 0.000 0.889 556 Q CA -0.319 55.493 55.803 0.014 0.000 0.777 556 Q CB 0.186 28.908 28.738 -0.026 0.000 1.518 556 Q HN 0.865 nan 8.270 nan 0.000 0.430 557 S N 0.305 115.836 115.700 -0.282 0.000 2.488 557 S HA 0.275 4.745 4.470 0.000 0.000 0.278 557 S C 0.270 174.713 174.600 -0.262 0.000 1.259 557 S CA -0.132 57.731 58.200 -0.561 0.000 1.061 557 S CB 0.747 63.628 63.200 -0.532 0.000 0.910 557 S HN 0.457 nan 8.310 nan 0.000 0.491 558 V N 4.822 124.612 119.914 -0.207 0.000 2.581 558 V HA 0.413 4.533 4.120 0.000 0.000 0.240 558 V C 1.415 177.479 176.094 -0.049 0.000 1.054 558 V CA 1.254 63.536 62.300 -0.030 0.000 1.076 558 V CB -0.301 31.598 31.823 0.127 0.000 0.748 558 V HN 0.951 nan 8.190 nan 0.000 0.474 559 G N 0.059 108.798 108.800 -0.102 0.000 2.706 559 G HA2 0.527 4.487 3.960 0.000 0.000 0.307 559 G HA3 0.527 4.487 3.960 0.000 0.000 0.307 559 G C -1.636 173.199 174.900 -0.110 0.000 1.307 559 G CA -0.683 44.352 45.100 -0.109 0.000 0.790 559 G HN 0.288 nan 8.290 nan 0.000 0.503 560 K N -0.270 120.084 120.400 -0.076 0.000 2.376 560 K HA 0.747 5.067 4.320 0.000 0.000 0.257 560 K C -1.351 175.230 176.600 -0.031 0.000 0.939 560 K CA -0.812 55.419 56.287 -0.094 0.000 0.809 560 K CB 2.777 35.230 32.500 -0.078 0.000 1.121 560 K HN 0.429 nan 8.250 nan 0.000 0.425 561 L N 2.498 123.689 121.223 -0.054 0.000 2.341 561 L HA 0.757 5.098 4.340 0.000 0.000 0.278 561 L C -0.630 176.351 176.870 0.187 0.000 1.005 561 L CA -0.047 54.846 54.840 0.089 0.000 0.818 561 L CB 1.703 43.797 42.059 0.059 0.000 1.259 561 L HN 1.091 nan 8.230 nan 0.000 0.418 562 G N 3.014 112.155 108.800 0.568 0.000 2.349 562 G HA2 0.360 4.320 3.960 0.000 0.000 0.294 562 G HA3 0.360 4.320 3.960 0.000 0.000 0.294 562 G C -2.101 173.338 174.900 0.897 0.000 1.380 562 G CA -0.561 45.015 45.100 0.793 0.000 0.811 562 G HN 0.338 nan 8.290 nan 0.000 0.519 563 V N 1.457 121.693 119.914 0.537 0.000 2.370 563 V HA 0.382 4.502 4.120 0.000 0.000 0.279 563 V C 0.778 177.035 176.094 0.272 0.000 1.029 563 V CA -0.593 61.908 62.300 0.334 0.000 0.870 563 V CB 1.037 32.915 31.823 0.091 0.000 0.984 563 V HN 0.610 nan 8.190 nan 0.000 0.451 564 L N 4.413 125.693 121.223 0.094 0.000 2.559 564 L HA 0.065 4.405 4.340 0.000 0.000 0.282 564 L C 0.573 177.495 176.870 0.087 0.000 1.232 564 L CA 0.052 54.857 54.840 -0.059 0.000 0.885 564 L CB -0.170 41.858 42.059 -0.052 0.000 1.131 564 L HN 0.687 nan 8.230 nan 0.000 0.498 565 H N 5.626 124.701 119.070 0.009 0.000 2.722 565 H HA 0.124 4.680 4.556 0.000 0.000 0.328 565 H C -1.787 173.589 175.328 0.080 0.000 1.067 565 H CA -1.665 54.456 56.048 0.121 0.000 1.447 565 H CB 1.133 30.970 29.762 0.124 0.000 1.469 565 H HN 0.263 nan 8.280 nan 0.000 0.544 566 P HA -0.237 nan 4.420 nan 0.000 0.219 566 P C 0.654 177.786 177.300 -0.279 0.000 1.153 566 P CA 1.943 64.843 63.100 -0.333 0.000 0.865 566 P CB 0.324 31.825 31.700 -0.332 0.000 0.788 567 D N -1.148 118.987 120.400 -0.441 0.000 2.078 567 D HA -0.145 4.495 4.640 0.000 0.000 0.193 567 D C 1.962 178.279 176.300 0.027 0.000 0.990 567 D CA 1.641 55.583 54.000 -0.097 0.000 0.827 567 D CB -1.083 39.786 40.800 0.115 0.000 0.975 567 D HN 0.093 nan 8.370 nan 0.000 0.451 568 V N 0.355 120.331 119.914 0.104 0.000 2.407 568 V HA -0.194 3.926 4.120 0.000 0.000 0.248 568 V C 2.248 178.507 176.094 0.275 0.000 1.055 568 V CA 1.578 64.009 62.300 0.218 0.000 1.049 568 V CB -1.026 30.931 31.823 0.223 0.000 0.662 568 V HN 0.287 nan 8.190 nan 0.000 0.455 569 I N 2.553 123.204 120.570 0.134 0.000 2.493 569 I HA -0.126 4.044 4.170 0.000 0.000 0.254 569 I C 2.285 178.482 176.117 0.133 0.000 1.160 569 I CA 2.431 63.814 61.300 0.139 0.000 1.445 569 I CB -0.833 37.207 38.000 0.068 0.000 1.086 569 I HN 0.561 nan 8.210 nan 0.000 0.433 570 T N -2.425 112.171 114.554 0.070 0.000 3.010 570 T HA 0.068 4.418 4.350 0.000 0.000 0.252 570 T C 1.763 176.480 174.700 0.028 0.000 1.047 570 T CA 0.429 62.553 62.100 0.040 0.000 1.140 570 T CB -0.503 68.364 68.868 -0.003 0.000 0.885 570 T HN 0.337 nan 8.240 nan 0.000 0.464 571 K N 0.239 120.641 120.400 0.003 0.000 2.519 571 K HA 0.086 4.406 4.320 0.000 0.000 0.196 571 K C 0.255 176.694 176.600 -0.268 0.000 1.041 571 K CA 0.727 56.938 56.287 -0.127 0.000 0.954 571 K CB -0.211 32.185 32.500 -0.172 0.000 0.774 571 K HN 0.446 nan 8.250 nan 0.000 0.480 572 F N 1.155 121.103 119.950 -0.004 0.000 2.708 572 F HA 0.127 4.654 4.527 0.000 0.000 0.300 572 F C -0.339 175.457 175.800 -0.008 0.000 1.118 572 F CA -0.412 57.584 58.000 -0.008 0.000 1.307 572 F CB 0.217 39.213 39.000 -0.007 0.000 0.986 572 F HN -0.031 nan 8.300 nan 0.000 0.522 573 E N 1.215 121.475 120.200 0.100 0.000 2.228 573 E HA -0.230 4.120 4.350 0.000 0.000 0.213 573 E C -0.618 176.037 176.600 0.092 0.000 1.282 573 E CA 0.189 56.629 56.400 0.067 0.000 0.707 573 E CB -1.533 28.187 29.700 0.034 0.000 1.150 573 E HN 0.449 nan 8.360 nan 0.000 0.362 574 L N -0.813 120.486 121.223 0.126 0.000 2.313 574 L HA 0.373 4.713 4.340 0.000 0.000 0.268 574 L C 1.524 178.487 176.870 0.156 0.000 1.010 574 L CA -0.724 54.221 54.840 0.175 0.000 0.814 574 L CB 1.662 43.873 42.059 0.253 0.000 1.304 574 L HN 0.006 nan 8.230 nan 0.000 0.441 575 T N -0.510 114.168 114.554 0.207 0.000 3.207 575 T HA 0.177 4.527 4.350 0.000 0.000 0.229 575 T C 0.651 175.330 174.700 -0.034 0.000 0.999 575 T CA 0.057 62.203 62.100 0.077 0.000 1.386 575 T CB -0.084 68.826 68.868 0.070 0.000 1.130 575 T HN 0.198 nan 8.240 nan 0.000 0.435 576 M N 2.456 121.927 119.600 -0.216 0.000 2.198 576 M HA 0.216 4.696 4.480 0.000 0.000 0.292 576 M C -2.030 174.073 176.300 -0.329 0.000 1.150 576 M CA -2.033 53.023 55.300 -0.408 0.000 1.168 576 M CB -0.392 31.753 32.600 -0.758 0.000 1.388 576 M HN 0.109 nan 8.290 nan 0.000 0.447 577 P HA 0.251 nan 4.420 nan 0.000 0.279 577 P C -1.131 176.122 177.300 -0.079 0.000 1.282 577 P CA -0.488 62.530 63.100 -0.137 0.000 0.788 577 P CB 0.997 32.622 31.700 -0.125 0.000 1.139 578 C N -0.641 118.681 119.300 0.037 0.000 2.985 578 C HA 0.487 4.947 4.460 0.000 0.000 0.332 578 C C -0.733 174.377 174.990 0.200 0.000 1.164 578 C CA -0.019 59.088 59.018 0.149 0.000 1.347 578 C CB 1.249 29.104 27.740 0.192 0.000 1.764 578 C HN 0.580 nan 8.230 nan 0.000 0.489 579 S N 2.508 118.384 115.700 0.292 0.000 2.478 579 S HA 0.770 5.240 4.470 0.000 0.000 0.312 579 S C -0.294 174.508 174.600 0.335 0.000 1.094 579 S CA -0.392 58.025 58.200 0.361 0.000 1.081 579 S CB 1.670 65.095 63.200 0.374 0.000 1.007 579 S HN 1.017 nan 8.310 nan 0.000 0.475 580 S N 2.623 118.532 115.700 0.348 0.000 2.798 580 S HA 0.922 5.392 4.470 0.000 0.000 0.312 580 S C -1.194 173.571 174.600 0.275 0.000 1.122 580 S CA -0.729 57.641 58.200 0.283 0.000 0.949 580 S CB 1.409 64.737 63.200 0.215 0.000 1.235 580 S HN 0.763 nan 8.310 nan 0.000 0.552 581 L N 0.102 121.443 121.223 0.196 0.000 2.735 581 L HA 0.668 5.008 4.340 0.000 0.000 0.258 581 L C -1.673 175.236 176.870 0.066 0.000 0.920 581 L CA -0.007 54.899 54.840 0.110 0.000 0.958 581 L CB 1.602 43.679 42.059 0.030 0.000 1.499 581 L HN 1.028 nan 8.230 nan 0.000 0.441 582 E N 5.548 125.763 120.200 0.025 0.000 2.466 582 E HA 0.496 4.846 4.350 0.000 0.000 0.308 582 E C -1.583 174.964 176.600 -0.087 0.000 0.933 582 E CA -0.472 55.912 56.400 -0.028 0.000 0.800 582 E CB 1.098 30.772 29.700 -0.043 0.000 1.434 582 E HN 0.719 nan 8.360 nan 0.000 0.389 583 I N 0.980 121.518 120.570 -0.054 0.000 2.562 583 I HA 0.570 4.741 4.170 0.000 0.000 0.301 583 I C -0.340 175.849 176.117 0.120 0.000 1.003 583 I CA -1.140 60.154 61.300 -0.010 0.000 1.127 583 I CB 1.699 39.675 38.000 -0.041 0.000 1.304 583 I HN 0.282 nan 8.210 nan 0.000 0.446 584 N N 5.541 124.376 118.700 0.225 0.000 2.439 584 N HA 0.231 4.971 4.740 0.000 0.000 0.243 584 N C 0.775 176.488 175.510 0.339 0.000 1.088 584 N CA -0.617 52.687 53.050 0.424 0.000 0.940 584 N CB 0.564 39.300 38.487 0.416 0.000 1.180 584 N HN 0.804 nan 8.380 nan 0.000 0.505 585 I N 0.957 121.678 120.570 0.252 0.000 3.334 585 I HA 0.162 4.332 4.170 0.000 0.000 0.282 585 I C 1.542 177.819 176.117 0.266 0.000 1.313 585 I CA 0.277 61.729 61.300 0.254 0.000 1.396 585 I CB -0.367 37.666 38.000 0.056 0.000 1.054 585 I HN 0.428 nan 8.210 nan 0.000 0.495 586 G N 2.822 111.729 108.800 0.178 0.000 2.545 586 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 586 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 586 G C -0.384 174.553 174.900 0.062 0.000 1.218 586 G CA 1.115 46.263 45.100 0.079 0.000 0.787 586 G HN 0.410 nan 8.290 nan 0.000 0.571 587 P HA -0.032 nan 4.420 nan 0.000 0.223 587 P C 0.981 178.139 177.300 -0.236 0.000 1.144 587 P CA 0.626 63.642 63.100 -0.140 0.000 0.783 587 P CB -0.142 31.410 31.700 -0.247 0.000 0.771 588 F N -1.773 118.176 119.950 -0.002 0.000 2.780 588 F HA 0.070 4.597 4.527 0.000 0.000 0.299 588 F C 1.555 177.347 175.800 -0.013 0.000 1.146 588 F CA 0.016 58.011 58.000 -0.008 0.000 1.428 588 F CB -0.558 38.429 39.000 -0.022 0.000 1.115 588 F HN -0.136 nan 8.300 nan 0.000 0.583 589 L N 0.000 121.286 121.223 0.106 0.000 2.949 589 L HA 0.000 4.340 4.340 0.000 0.000 0.249 589 L CA 0.000 54.876 54.840 0.060 0.000 0.813 589 L CB 0.000 42.074 42.059 0.026 0.000 0.961 589 L HN 0.000 nan 8.230 nan 0.000 0.502