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 2j2m_1_C DATA FIRST_RESID 6 DATA SEQUENCE KKLTTNQGVP IGDNQNSRTA GRRGPTLLED YQLIEKIAHF DRERVPERVV DATA SEQUENCE HARGFGAHGV FKVKNSMKKY TKAAFLQEEG TEVPVFARFS TVIHGTHSPE DATA SEQUENCE TLRDPRGFSV KFYTEEGNWD FVGNNLPVFF IRDAMKFPDM VHSLKPDPRT DATA SEQUENCE NIQDPDRYWD FMTLRPESTN MLMHIFTDEG IPASYRKMRG SSVHSFKWVN DATA SEQUENCE AHGNTVYIKL RWVPKEGVHN LSADEATEVQ GKDFNHASND TFQAIENGDF DATA SEQUENCE PEWDLFVQVL DPADVENFDF DPLDATKDWF EDVIPFQHVG TMTLNKNVDN DATA SEQUENCE YFAETESVGF NPGVLVPGML PSEDKLLQGR LFSYSDTQRH RIGPNYQQLP DATA SEQUENCE INCPFAQVNN YQRDGAMPFK QQTSSVNYEP NRYQDEPKQT PEYTEDTQPL DATA SEQUENCE HDDIHGRLEI EKTNNFGQAG EVYRRMTEEE QMALLNNLVN DLQQVRHENT DATA SEQUENCE VLLAICNFYR ADASLGEKLS EALNVDIKPF 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.602 176.600 0.003 0.000 0.988 6 K CA 0.000 56.289 56.287 0.003 0.000 0.838 6 K CB 0.000 32.502 32.500 0.003 0.000 1.064 7 K N 2.299 122.701 120.400 0.003 0.000 2.322 7 K HA 0.198 4.512 4.320 -0.011 0.000 0.283 7 K C -0.116 176.486 176.600 0.003 0.000 1.042 7 K CA -0.773 55.516 56.287 0.003 0.000 0.958 7 K CB 0.684 33.186 32.500 0.004 0.000 0.984 7 K HN 0.314 nan 8.250 nan 0.000 0.473 8 L N 3.512 124.736 121.223 0.003 0.000 2.455 8 L HA 0.083 4.417 4.340 -0.011 0.000 0.272 8 L C -0.063 176.811 176.870 0.007 0.000 1.174 8 L CA 0.890 55.731 54.840 0.003 0.000 0.869 8 L CB 0.504 42.563 42.059 0.001 0.000 1.130 8 L HN 0.777 nan 8.230 nan 0.000 0.474 9 T N 0.641 115.200 114.554 0.008 0.000 2.903 9 T HA 0.608 4.952 4.350 -0.011 0.000 0.299 9 T C 0.107 174.821 174.700 0.024 0.000 1.093 9 T CA -0.174 61.936 62.100 0.017 0.000 1.002 9 T CB 1.083 69.960 68.868 0.016 0.000 1.127 9 T HN 0.872 nan 8.240 nan 0.000 0.488 10 T N 0.530 115.114 114.554 0.050 0.000 2.734 10 T HA 0.139 4.482 4.350 -0.011 0.000 0.314 10 T C 1.184 175.923 174.700 0.065 0.000 1.057 10 T CA -0.036 62.112 62.100 0.081 0.000 1.047 10 T CB -0.302 68.678 68.868 0.187 0.000 0.991 10 T HN 0.703 nan 8.240 nan 0.000 0.540 11 N N 0.555 119.296 118.700 0.070 0.000 2.588 11 N HA -0.102 4.631 4.740 -0.011 0.000 0.190 11 N C 1.498 177.052 175.510 0.074 0.000 1.094 11 N CA 0.248 53.330 53.050 0.053 0.000 0.921 11 N CB -0.015 38.501 38.487 0.047 0.000 0.959 11 N HN 0.517 nan 8.380 nan 0.000 0.448 12 Q N -0.505 119.352 119.800 0.095 0.000 2.319 12 Q HA 0.117 4.450 4.340 -0.011 0.000 0.202 12 Q C 1.172 177.188 176.000 0.026 0.000 0.896 12 Q CA 0.210 56.046 55.803 0.054 0.000 0.942 12 Q CB 0.929 29.681 28.738 0.023 0.000 1.083 12 Q HN 0.439 nan 8.270 nan 0.000 0.510 13 G N 0.798 109.617 108.800 0.031 0.000 2.148 13 G HA2 -0.247 3.707 3.960 -0.011 0.000 0.254 13 G HA3 -0.247 3.707 3.960 -0.011 0.000 0.254 13 G C 0.143 175.051 174.900 0.014 0.000 0.981 13 G CA 0.264 45.374 45.100 0.018 0.000 0.670 13 G HN 0.228 nan 8.290 nan 0.000 0.528 14 V N 1.966 121.893 119.914 0.022 0.000 2.432 14 V HA 0.390 4.503 4.120 -0.011 0.000 0.271 14 V C -1.521 174.588 176.094 0.024 0.000 1.046 14 V CA -1.469 60.841 62.300 0.017 0.000 0.945 14 V CB 1.454 33.285 31.823 0.015 0.000 0.992 14 V HN 0.112 nan 8.190 nan 0.000 0.471 15 P HA 0.181 nan 4.420 nan 0.000 0.267 15 P C -0.283 177.028 177.300 0.018 0.000 1.205 15 P CA 0.102 63.210 63.100 0.014 0.000 0.765 15 P CB 0.348 32.053 31.700 0.008 0.000 0.828 16 I N 2.643 123.223 120.570 0.018 0.000 2.396 16 I HA 0.111 4.275 4.170 -0.011 0.000 0.289 16 I C 1.777 177.901 176.117 0.012 0.000 1.056 16 I CA 0.335 61.646 61.300 0.019 0.000 1.365 16 I CB 0.945 38.955 38.000 0.016 0.000 1.407 16 I HN 0.488 nan 8.210 nan 0.000 0.509 17 G N 4.364 113.172 108.800 0.012 0.000 2.396 17 G HA2 -0.129 3.825 3.960 -0.011 0.000 0.214 17 G HA3 -0.129 3.825 3.960 -0.011 0.000 0.214 17 G C 0.309 175.212 174.900 0.005 0.000 1.166 17 G CA 0.499 45.604 45.100 0.008 0.000 0.793 17 G HN 0.616 nan 8.290 nan 0.000 0.533 18 D N -0.793 119.610 120.400 0.006 0.000 2.402 18 D HA 0.138 4.772 4.640 -0.011 0.000 0.252 18 D C -0.292 176.007 176.300 -0.002 0.000 1.294 18 D CA -0.709 53.292 54.000 0.001 0.000 0.948 18 D CB 0.733 41.534 40.800 0.002 0.000 1.202 18 D HN -0.068 nan 8.370 nan 0.000 0.561 19 N N 2.104 120.801 118.700 -0.006 0.000 2.370 19 N HA 0.001 4.734 4.740 -0.011 0.000 0.198 19 N C 0.519 176.018 175.510 -0.018 0.000 1.156 19 N CA 0.490 53.533 53.050 -0.012 0.000 0.839 19 N CB 0.374 38.854 38.487 -0.012 0.000 0.989 19 N HN 0.376 nan 8.380 nan 0.000 0.468 20 Q N -1.480 118.311 119.800 -0.016 0.000 2.245 20 Q HA 0.268 4.602 4.340 -0.011 0.000 0.250 20 Q C -0.601 175.388 176.000 -0.019 0.000 0.830 20 Q CA 0.149 55.940 55.803 -0.020 0.000 0.950 20 Q CB 0.541 29.269 28.738 -0.016 0.000 1.124 20 Q HN 0.211 nan 8.270 nan 0.000 0.502 21 N N 0.954 119.645 118.700 -0.014 0.000 2.296 21 N HA 0.312 5.045 4.740 -0.011 0.000 0.294 21 N C -0.865 174.638 175.510 -0.011 0.000 1.033 21 N CA -0.210 52.833 53.050 -0.012 0.000 0.839 21 N CB 2.065 40.547 38.487 -0.008 0.000 1.395 21 N HN -0.136 nan 8.380 nan 0.000 0.479 22 S N 0.700 116.393 115.700 -0.012 0.000 2.585 22 S HA 0.147 4.611 4.470 -0.011 0.000 0.273 22 S C 0.630 175.229 174.600 -0.002 0.000 1.339 22 S CA -0.375 57.820 58.200 -0.009 0.000 1.028 22 S CB 1.036 64.229 63.200 -0.012 0.000 0.906 22 S HN 0.363 nan 8.310 nan 0.000 0.528 23 R N 1.772 122.274 120.500 0.003 0.000 2.234 23 R HA 0.292 4.625 4.340 -0.011 0.000 0.324 23 R C -0.314 175.990 176.300 0.006 0.000 1.054 23 R CA -0.097 56.007 56.100 0.007 0.000 0.912 23 R CB 0.110 30.419 30.300 0.015 0.000 1.030 23 R HN 0.810 nan 8.270 nan 0.000 0.455 24 T N 0.249 114.806 114.554 0.004 0.000 2.916 24 T HA 0.506 4.850 4.350 -0.011 0.000 0.292 24 T C -0.090 174.613 174.700 0.004 0.000 1.055 24 T CA -0.966 61.136 62.100 0.003 0.000 1.009 24 T CB 1.952 70.821 68.868 0.001 0.000 1.118 24 T HN 0.507 nan 8.240 nan 0.000 0.497 25 A N 1.238 124.061 122.820 0.004 0.000 3.037 25 A HA 0.686 4.999 4.320 -0.011 0.000 0.272 25 A C 1.156 178.742 177.584 0.003 0.000 1.723 25 A CA 0.224 52.264 52.037 0.005 0.000 1.413 25 A CB -1.649 17.354 19.000 0.005 0.000 1.112 25 A HN 2.069 nan 8.150 nan 0.000 0.606 26 G N 0.082 108.884 108.800 0.003 0.000 2.555 26 G HA2 -0.110 3.843 3.960 -0.011 0.000 0.686 26 G HA3 -0.110 3.843 3.960 -0.011 0.000 0.686 26 G C 0.407 175.308 174.900 0.001 0.000 1.275 26 G CA -0.071 45.030 45.100 0.002 0.000 0.871 26 G HN 0.725 nan 8.290 nan 0.000 0.603 27 R N -0.200 120.300 120.500 0.000 0.000 2.148 27 R HA 0.097 4.431 4.340 -0.011 0.000 0.223 27 R C 1.748 178.048 176.300 -0.001 0.000 1.088 27 R CA 1.477 57.577 56.100 -0.000 0.000 0.985 27 R CB -0.124 30.176 30.300 -0.001 0.000 0.880 27 R HN 0.469 nan 8.270 nan 0.000 0.451 28 R N -0.388 120.112 120.500 -0.001 0.000 2.662 28 R HA 0.237 4.571 4.340 -0.011 0.000 0.396 28 R C -0.114 176.185 176.300 -0.001 0.000 1.096 28 R CA -0.088 56.011 56.100 -0.001 0.000 1.081 28 R CB 1.715 32.015 30.300 -0.001 0.000 1.382 28 R HN 0.093 nan 8.270 nan 0.000 0.580 29 G N 1.913 110.713 108.800 -0.000 0.000 2.521 29 G HA2 0.422 4.375 3.960 -0.011 0.000 0.323 29 G HA3 0.422 4.375 3.960 -0.011 0.000 0.323 29 G C -2.440 172.460 174.900 0.001 0.000 1.211 29 G CA -1.262 43.839 45.100 0.001 0.000 0.979 29 G HN -0.131 nan 8.290 nan 0.000 0.490 30 P HA 0.156 nan 4.420 nan 0.000 0.271 30 P C 0.051 177.352 177.300 0.003 0.000 1.216 30 P CA 0.011 63.112 63.100 0.002 0.000 0.776 30 P CB 0.616 32.318 31.700 0.003 0.000 0.881 31 T N 3.083 117.638 114.554 0.002 0.000 2.930 31 T HA 0.180 4.523 4.350 -0.011 0.000 0.306 31 T C 0.582 175.286 174.700 0.006 0.000 1.045 31 T CA -0.084 62.017 62.100 0.002 0.000 1.134 31 T CB -0.013 68.854 68.868 -0.001 0.000 0.961 31 T HN 0.204 nan 8.240 nan 0.000 0.545 32 L N 3.731 124.959 121.223 0.009 0.000 2.305 32 L HA 0.245 4.579 4.340 -0.011 0.000 0.281 32 L C 1.479 178.360 176.870 0.018 0.000 1.085 32 L CA -0.627 54.221 54.840 0.014 0.000 0.813 32 L CB 0.880 42.949 42.059 0.017 0.000 1.157 32 L HN 0.569 nan 8.230 nan 0.000 0.436 33 L N 2.948 124.183 121.223 0.020 0.000 2.265 33 L HA -0.191 4.142 4.340 -0.011 0.000 0.215 33 L C 2.249 179.143 176.870 0.041 0.000 1.117 33 L CA 1.655 56.511 54.840 0.025 0.000 0.782 33 L CB -0.439 41.635 42.059 0.024 0.000 0.914 33 L HN 0.780 nan 8.230 nan 0.000 0.441 34 E N -1.795 118.431 120.200 0.043 0.000 2.516 34 E HA -0.163 4.181 4.350 -0.011 0.000 0.199 34 E C 0.365 177.012 176.600 0.078 0.000 1.069 34 E CA 0.232 56.669 56.400 0.062 0.000 0.876 34 E CB -0.501 29.227 29.700 0.046 0.000 0.843 34 E HN 0.345 nan 8.360 nan 0.000 0.530 35 D N 0.901 121.334 120.400 0.056 0.000 2.482 35 D HA -0.092 4.542 4.640 -0.011 0.000 0.244 35 D C 0.156 176.491 176.300 0.059 0.000 1.242 35 D CA -0.091 53.941 54.000 0.053 0.000 1.097 35 D CB -0.263 40.550 40.800 0.021 0.000 1.109 35 D HN 0.309 nan 8.370 nan 0.000 0.510 36 Y N 2.683 122.988 120.300 0.009 0.000 2.181 36 Y HA -0.221 4.323 4.550 -0.010 0.000 0.288 36 Y C 2.201 178.109 175.900 0.013 0.000 1.146 36 Y CA 1.984 60.092 58.100 0.012 0.000 1.164 36 Y CB 0.027 38.493 38.460 0.010 0.000 0.982 36 Y HN 0.396 nan 8.280 nan 0.000 0.515 37 Q N -0.030 119.793 119.800 0.037 0.000 2.061 37 Q HA -0.260 4.074 4.340 -0.011 0.000 0.204 37 Q C 2.273 178.203 176.000 -0.115 0.000 0.984 37 Q CA 2.181 57.964 55.803 -0.033 0.000 0.846 37 Q CB -0.422 28.349 28.738 0.054 0.000 0.902 37 Q HN 0.605 nan 8.270 nan 0.000 0.421 38 L N 0.459 121.637 121.223 -0.075 0.000 2.017 38 L HA -0.145 4.188 4.340 -0.011 0.000 0.208 38 L C 2.138 178.949 176.870 -0.099 0.000 1.073 38 L CA 1.664 56.462 54.840 -0.070 0.000 0.745 38 L CB -0.340 41.695 42.059 -0.040 0.000 0.894 38 L HN 0.322 nan 8.230 nan 0.000 0.432 39 I N -0.572 119.917 120.570 -0.134 0.000 2.252 39 I HA -0.242 3.921 4.170 -0.011 0.000 0.245 39 I C 2.550 178.554 176.117 -0.189 0.000 1.102 39 I CA 1.432 62.653 61.300 -0.132 0.000 1.385 39 I CB -0.422 37.516 38.000 -0.102 0.000 1.064 39 I HN 0.454 nan 8.210 nan 0.000 0.414 40 E N 1.653 121.620 120.200 -0.389 0.000 2.038 40 E HA -0.323 4.021 4.350 -0.011 0.000 0.195 40 E C 2.228 178.765 176.600 -0.106 0.000 1.000 40 E CA 1.699 57.895 56.400 -0.340 0.000 0.803 40 E CB -0.000 29.347 29.700 -0.587 0.000 0.750 40 E HN 0.327 nan 8.360 nan 0.000 0.448 41 K N 0.156 120.499 120.400 -0.095 0.000 2.002 41 K HA -0.160 4.154 4.320 -0.011 0.000 0.209 41 K C 2.224 178.864 176.600 0.068 0.000 1.048 41 K CA 1.559 57.839 56.287 -0.011 0.000 0.930 41 K CB -0.087 32.388 32.500 -0.042 0.000 0.714 41 K HN 0.148 nan 8.250 nan 0.000 0.438 42 I N 1.320 121.909 120.570 0.031 0.000 2.202 42 I HA -0.188 3.975 4.170 -0.011 0.000 0.242 42 I C 2.576 178.783 176.117 0.150 0.000 1.091 42 I CA 1.427 62.783 61.300 0.093 0.000 1.368 42 I CB -1.489 36.528 38.000 0.028 0.000 1.058 42 I HN 0.263 nan 8.210 nan 0.000 0.410 43 A N -0.023 122.836 122.820 0.066 0.000 1.940 43 A HA -0.269 4.045 4.320 -0.011 0.000 0.219 43 A C 2.372 179.981 177.584 0.042 0.000 1.176 43 A CA 1.751 53.813 52.037 0.042 0.000 0.631 43 A CB -1.066 17.937 19.000 0.005 0.000 0.814 43 A HN 0.501 nan 8.150 nan 0.000 0.446 44 H N -1.737 117.345 119.070 0.019 0.000 2.326 44 H HA -0.150 4.399 4.556 -0.012 0.000 0.301 44 H C 1.965 177.303 175.328 0.016 0.000 1.081 44 H CA 1.981 58.034 56.048 0.010 0.000 1.334 44 H CB -0.457 29.311 29.762 0.009 0.000 1.385 44 H HN 0.482 nan 8.280 nan 0.000 0.504 45 F N 2.367 122.348 119.950 0.052 0.000 2.115 45 F HA -0.256 4.271 4.527 0.000 0.000 0.300 45 F C 1.876 177.631 175.800 -0.075 0.000 1.092 45 F CA 2.032 60.029 58.000 -0.006 0.000 1.245 45 F CB -0.431 38.572 39.000 0.005 0.000 0.995 45 F HN 0.117 nan 8.300 nan 0.000 0.481 46 D N -0.025 120.317 120.400 -0.096 0.000 2.351 46 D HA -0.113 4.521 4.640 -0.011 0.000 0.216 46 D C 1.729 177.875 176.300 -0.256 0.000 0.968 46 D CA 1.038 54.929 54.000 -0.182 0.000 0.899 46 D CB -0.210 40.575 40.800 -0.025 0.000 0.907 46 D HN 0.408 nan 8.370 nan 0.000 0.514 47 R N -0.328 119.986 120.500 -0.310 0.000 2.565 47 R HA 0.182 4.515 4.340 -0.011 0.000 0.347 47 R C 1.275 177.355 176.300 -0.366 0.000 1.010 47 R CA -0.117 55.804 56.100 -0.298 0.000 1.126 47 R CB 0.672 30.807 30.300 -0.276 0.000 1.331 47 R HN 0.089 nan 8.270 nan 0.000 0.552 48 E N 0.642 120.589 120.200 -0.422 0.000 2.110 48 E HA -0.093 4.251 4.350 -0.011 0.000 0.193 48 E C 0.265 176.663 176.600 -0.337 0.000 0.988 48 E CA 0.965 57.116 56.400 -0.415 0.000 0.804 48 E CB 0.265 29.725 29.700 -0.399 0.000 0.745 48 E HN 0.066 nan 8.360 nan 0.000 0.458 49 R N 0.898 121.258 120.500 -0.234 0.000 2.459 49 R HA 0.258 4.591 4.340 -0.011 0.000 0.281 49 R C 0.186 176.471 176.300 -0.023 0.000 1.050 49 R CA -0.238 55.801 56.100 -0.102 0.000 1.055 49 R CB 1.220 31.460 30.300 -0.100 0.000 1.045 49 R HN -0.033 nan 8.270 nan 0.000 0.495 50 V N -0.823 119.132 119.914 0.068 0.000 3.126 50 V HA 0.661 4.775 4.120 -0.011 0.000 0.314 50 V C -2.385 173.708 176.094 -0.001 0.000 1.138 50 V CA -2.467 59.852 62.300 0.033 0.000 1.034 50 V CB 1.498 33.366 31.823 0.076 0.000 1.075 50 V HN 0.538 nan 8.190 nan 0.000 0.442 51 P HA 0.282 nan 4.420 nan 0.000 0.271 51 P C -0.451 176.836 177.300 -0.021 0.000 1.218 51 P CA -0.162 62.920 63.100 -0.030 0.000 0.780 51 P CB 0.307 31.979 31.700 -0.048 0.000 0.901 52 E N 1.941 122.145 120.200 0.007 0.000 2.345 52 E HA 0.235 4.579 4.350 -0.011 0.000 0.259 52 E C -0.505 176.103 176.600 0.013 0.000 1.117 52 E CA -0.901 55.508 56.400 0.014 0.000 0.913 52 E CB 0.640 30.357 29.700 0.027 0.000 1.057 52 E HN 0.235 nan 8.360 nan 0.000 0.432 53 R N 0.686 121.197 120.500 0.018 0.000 2.585 53 R HA -0.044 4.289 4.340 -0.011 0.000 0.275 53 R C 1.064 177.389 176.300 0.041 0.000 1.018 53 R CA 0.142 56.255 56.100 0.021 0.000 1.072 53 R CB 0.680 31.008 30.300 0.047 0.000 0.953 53 R HN 0.564 nan 8.270 nan 0.000 0.419 54 V N 4.282 124.214 119.914 0.030 0.000 2.490 54 V HA -0.113 4.001 4.120 -0.011 0.000 0.250 54 V C 0.538 176.666 176.094 0.057 0.000 1.061 54 V CA 1.747 64.070 62.300 0.039 0.000 1.064 54 V CB 0.200 32.041 31.823 0.029 0.000 0.670 54 V HN 0.524 nan 8.190 nan 0.000 0.461 55 V N -3.910 116.065 119.914 0.102 0.000 3.078 55 V HA 0.596 4.710 4.120 -0.011 0.000 0.311 55 V C 0.213 176.469 176.094 0.271 0.000 1.138 55 V CA -0.561 61.834 62.300 0.159 0.000 1.007 55 V CB 1.430 33.411 31.823 0.264 0.000 1.045 55 V HN 0.493 nan 8.190 nan 0.000 0.432 56 H N 0.537 119.659 119.070 0.086 0.000 2.903 56 H HA -0.219 4.331 4.556 -0.011 0.000 0.285 56 H C 1.559 176.942 175.328 0.092 0.000 1.231 56 H CA 0.711 56.819 56.048 0.100 0.000 1.135 56 H CB -1.190 28.628 29.762 0.094 0.000 1.328 56 H HN 1.201 nan 8.280 nan 0.000 0.388 57 A N 0.735 123.652 122.820 0.162 0.000 1.940 57 A HA -0.134 4.179 4.320 -0.011 0.000 0.219 57 A C 1.678 179.363 177.584 0.168 0.000 1.176 57 A CA 1.525 53.642 52.037 0.133 0.000 0.631 57 A CB -0.094 18.963 19.000 0.095 0.000 0.814 57 A HN 0.282 nan 8.150 nan 0.000 0.446 58 R N -0.194 120.421 120.500 0.191 0.000 2.254 58 R HA 0.529 4.862 4.340 -0.011 0.000 0.318 58 R C -0.011 176.453 176.300 0.274 0.000 1.031 58 R CA 0.754 56.999 56.100 0.242 0.000 0.905 58 R CB 0.605 31.050 30.300 0.243 0.000 1.050 58 R HN 0.439 nan 8.270 nan 0.000 0.456 59 G N 2.224 111.218 108.800 0.322 0.000 2.506 59 G HA2 0.427 4.381 3.960 -0.011 0.000 0.292 59 G HA3 0.427 4.381 3.960 -0.011 0.000 0.292 59 G C -2.174 172.959 174.900 0.389 0.000 1.425 59 G CA -0.641 44.617 45.100 0.263 0.000 0.788 59 G HN 0.454 nan 8.290 nan 0.000 0.490 60 F N 0.259 120.225 119.950 0.026 0.000 2.581 60 F HA 0.767 5.287 4.527 -0.012 0.000 0.311 60 F C -0.020 175.720 175.800 -0.099 0.000 1.113 60 F CA -0.146 57.927 58.000 0.123 0.000 0.935 60 F CB 2.063 41.194 39.000 0.219 0.000 1.232 60 F HN 0.886 nan 8.300 nan 0.000 0.445 61 G N 2.513 110.650 108.800 -1.106 0.000 2.498 61 G HA2 0.889 4.843 3.960 -0.011 0.000 0.312 61 G HA3 0.889 4.843 3.960 -0.011 0.000 0.312 61 G C -1.970 172.177 174.900 -1.255 0.000 1.230 61 G CA -0.522 43.879 45.100 -1.164 0.000 0.968 61 G HN 1.317 nan 8.290 nan 0.000 0.481 62 A N 0.562 122.703 122.820 -1.132 0.000 2.608 62 A HA 0.700 5.014 4.320 -0.011 0.000 0.292 62 A C -0.973 176.306 177.584 -0.509 0.000 1.066 62 A CA -0.797 50.922 52.037 -0.529 0.000 0.676 62 A CB 0.821 19.714 19.000 -0.179 0.000 1.277 62 A HN 0.759 nan 8.150 nan 0.000 0.413 63 H N -0.258 118.800 119.070 -0.020 0.000 2.505 63 H HA 0.676 5.225 4.556 -0.011 0.000 0.355 63 H C 0.687 175.977 175.328 -0.063 0.000 1.179 63 H CA 0.835 56.916 56.048 0.054 0.000 1.343 63 H CB 1.756 31.566 29.762 0.081 0.000 1.501 63 H HN 1.172 nan 8.280 nan 0.000 0.569 64 G N -0.233 108.605 108.800 0.064 0.000 2.500 64 G HA2 0.349 4.303 3.960 -0.011 0.000 0.299 64 G HA3 0.349 4.303 3.960 -0.011 0.000 0.299 64 G C -1.664 173.245 174.900 0.015 0.000 1.242 64 G CA -0.178 44.917 45.100 -0.008 0.000 0.859 64 G HN 0.575 nan 8.290 nan 0.000 0.481 65 V N -0.223 119.710 119.914 0.032 0.000 2.925 65 V HA 0.795 4.909 4.120 -0.011 0.000 0.311 65 V C -1.823 174.377 176.094 0.177 0.000 1.104 65 V CA -0.960 61.386 62.300 0.078 0.000 0.954 65 V CB 1.867 33.715 31.823 0.041 0.000 1.022 65 V HN 0.925 nan 8.190 nan 0.000 0.427 66 F N 5.598 125.605 119.950 0.094 0.000 2.444 66 F HA 0.743 5.263 4.527 -0.011 0.000 0.342 66 F C -0.205 175.729 175.800 0.222 0.000 1.121 66 F CA -0.593 57.537 58.000 0.217 0.000 0.997 66 F CB 1.506 40.736 39.000 0.382 0.000 1.130 66 F HN 0.473 nan 8.300 nan 0.000 0.454 67 K N 6.479 126.598 120.400 -0.468 0.000 2.339 67 K HA 0.475 4.788 4.320 -0.011 0.000 0.264 67 K C -1.422 174.877 176.600 -0.502 0.000 0.986 67 K CA -0.740 55.375 56.287 -0.286 0.000 0.866 67 K CB 1.161 33.573 32.500 -0.146 0.000 1.103 67 K HN 0.507 nan 8.250 nan 0.000 0.441 68 V N 3.262 123.096 119.914 -0.134 0.000 2.508 68 V HA 0.323 4.436 4.120 -0.011 0.000 0.281 68 V C 0.674 176.743 176.094 -0.042 0.000 1.041 68 V CA 0.061 62.342 62.300 -0.033 0.000 1.016 68 V CB 1.358 33.294 31.823 0.189 0.000 0.984 68 V HN 0.935 nan 8.190 nan 0.000 0.478 69 K N 4.853 125.220 120.400 -0.055 0.000 2.202 69 K HA 0.274 4.588 4.320 -0.011 0.000 0.201 69 K C 0.328 176.960 176.600 0.052 0.000 1.051 69 K CA 0.908 57.213 56.287 0.031 0.000 0.977 69 K CB 0.150 32.742 32.500 0.155 0.000 0.792 69 K HN 0.891 nan 8.250 nan 0.000 0.469 70 N N -0.410 118.311 118.700 0.036 0.000 2.314 70 N HA 0.164 4.897 4.740 -0.011 0.000 0.294 70 N C -1.694 173.825 175.510 0.015 0.000 1.029 70 N CA -0.539 52.539 53.050 0.047 0.000 0.845 70 N CB 2.075 40.613 38.487 0.086 0.000 1.321 70 N HN -0.024 nan 8.380 nan 0.000 0.481 71 S N 1.411 117.110 115.700 -0.001 0.000 2.549 71 S HA 0.120 4.584 4.470 -0.011 0.000 0.283 71 S C 0.615 175.191 174.600 -0.040 0.000 1.320 71 S CA -0.124 58.053 58.200 -0.037 0.000 1.058 71 S CB 0.193 63.367 63.200 -0.043 0.000 0.882 71 S HN 0.490 nan 8.310 nan 0.000 0.498 72 M N 4.327 123.878 119.600 -0.081 0.000 2.404 72 M HA 0.177 4.650 4.480 -0.011 0.000 0.271 72 M C 1.552 177.794 176.300 -0.097 0.000 1.128 72 M CA 0.032 55.310 55.300 -0.037 0.000 0.982 72 M CB -0.783 31.794 32.600 -0.039 0.000 1.445 72 M HN 0.752 nan 8.290 nan 0.000 0.495 73 K N 1.443 121.766 120.400 -0.129 0.000 2.127 73 K HA -0.247 4.066 4.320 -0.011 0.000 0.212 73 K C 1.699 178.212 176.600 -0.146 0.000 1.050 73 K CA 1.868 58.077 56.287 -0.129 0.000 0.929 73 K CB 0.145 32.580 32.500 -0.109 0.000 0.715 73 K HN 0.224 nan 8.250 nan 0.000 0.457 74 K N -1.046 119.204 120.400 -0.250 0.000 2.089 74 K HA -0.204 4.110 4.320 -0.011 0.000 0.210 74 K C 1.809 178.229 176.600 -0.301 0.000 1.048 74 K CA 2.227 58.265 56.287 -0.414 0.000 0.926 74 K CB -0.109 31.887 32.500 -0.841 0.000 0.714 74 K HN 0.378 nan 8.250 nan 0.000 0.448 75 Y N -1.810 118.537 120.300 0.079 0.000 2.535 75 Y HA 0.138 4.682 4.550 -0.011 0.000 0.266 75 Y C 0.807 176.793 175.900 0.143 0.000 1.088 75 Y CA -0.357 57.841 58.100 0.164 0.000 1.285 75 Y CB 1.362 40.010 38.460 0.313 0.000 1.166 75 Y HN -0.129 nan 8.280 nan 0.000 0.525 76 T N 0.114 114.732 114.554 0.107 0.000 2.923 76 T HA 0.213 4.556 4.350 -0.011 0.000 0.311 76 T C -0.199 174.381 174.700 -0.201 0.000 1.183 76 T CA -0.861 61.163 62.100 -0.127 0.000 1.020 76 T CB 1.439 69.969 68.868 -0.563 0.000 1.165 76 T HN 0.271 nan 8.240 nan 0.000 0.482 77 K N 2.097 122.380 120.400 -0.194 0.000 2.404 77 K HA 0.541 4.855 4.320 -0.011 0.000 0.194 77 K C 0.773 177.246 176.600 -0.211 0.000 1.023 77 K CA -0.242 55.944 56.287 -0.168 0.000 1.094 77 K CB 0.177 32.610 32.500 -0.112 0.000 0.841 77 K HN 0.515 nan 8.250 nan 0.000 0.523 78 A N 1.546 124.156 122.820 -0.349 0.000 2.553 78 A HA 0.252 4.565 4.320 -0.011 0.000 0.258 78 A C 1.506 178.917 177.584 -0.289 0.000 1.069 78 A CA 0.516 52.332 52.037 -0.369 0.000 0.767 78 A CB 0.069 18.664 19.000 -0.676 0.000 0.997 78 A HN 0.493 nan 8.150 nan 0.000 0.512 79 A N 3.580 126.351 122.820 -0.082 0.000 1.892 79 A HA -0.110 4.204 4.320 -0.011 0.000 0.218 79 A C 1.729 179.312 177.584 -0.002 0.000 1.188 79 A CA 2.017 54.050 52.037 -0.006 0.000 0.631 79 A CB -0.871 18.186 19.000 0.094 0.000 0.822 79 A HN 1.728 nan 8.150 nan 0.000 0.447 80 F N -1.637 118.280 119.950 -0.055 0.000 2.451 80 F HA 0.088 4.609 4.527 -0.010 0.000 0.299 80 F C 1.194 176.987 175.800 -0.011 0.000 1.101 80 F CA 0.649 58.645 58.000 -0.007 0.000 1.436 80 F CB -0.270 38.752 39.000 0.036 0.000 1.074 80 F HN 0.068 nan 8.300 nan 0.000 0.553 81 L N 0.603 121.354 121.223 -0.787 0.000 2.607 81 L HA 0.174 4.507 4.340 -0.011 0.000 0.228 81 L C 1.821 178.495 176.870 -0.326 0.000 1.123 81 L CA 0.528 54.948 54.840 -0.700 0.000 0.890 81 L CB -0.830 40.610 42.059 -1.031 0.000 1.103 81 L HN 0.211 nan 8.230 nan 0.000 0.468 82 Q N -0.182 119.488 119.800 -0.216 0.000 2.187 82 Q HA 0.066 4.400 4.340 -0.011 0.000 0.199 82 Q C 0.093 176.048 176.000 -0.075 0.000 0.957 82 Q CA 0.756 56.481 55.803 -0.130 0.000 0.857 82 Q CB 0.467 29.149 28.738 -0.093 0.000 0.929 82 Q HN 0.304 nan 8.270 nan 0.000 0.453 83 E N 0.917 121.090 120.200 -0.045 0.000 2.224 83 E HA 0.248 4.592 4.350 -0.011 0.000 0.265 83 E C -0.771 175.831 176.600 0.003 0.000 0.878 83 E CA -0.307 56.085 56.400 -0.014 0.000 0.759 83 E CB 1.421 31.123 29.700 0.004 0.000 1.164 83 E HN 0.124 nan 8.360 nan 0.000 0.414 84 E N 0.353 120.556 120.200 0.005 0.000 2.442 84 E HA 0.217 4.561 4.350 -0.011 0.000 0.262 84 E C 0.887 177.501 176.600 0.024 0.000 1.004 84 E CA 0.966 57.376 56.400 0.016 0.000 0.928 84 E CB 0.393 30.103 29.700 0.017 0.000 0.937 84 E HN 0.829 nan 8.360 nan 0.000 0.446 85 G N 2.573 111.389 108.800 0.027 0.000 2.268 85 G HA2 -0.337 3.617 3.960 -0.011 0.000 0.240 85 G HA3 -0.337 3.617 3.960 -0.011 0.000 0.240 85 G C 0.579 175.506 174.900 0.045 0.000 1.010 85 G CA 0.306 45.424 45.100 0.029 0.000 0.618 85 G HN 0.763 nan 8.290 nan 0.000 0.516 86 T N 0.155 114.750 114.554 0.069 0.000 2.934 86 T HA 0.464 4.807 4.350 -0.011 0.000 0.306 86 T C -0.008 174.777 174.700 0.142 0.000 1.042 86 T CA 0.888 63.050 62.100 0.103 0.000 1.145 86 T CB 1.027 69.974 68.868 0.132 0.000 0.982 86 T HN 0.484 nan 8.240 nan 0.000 0.544 87 E N 1.805 122.076 120.200 0.117 0.000 2.187 87 E HA 0.557 4.901 4.350 -0.011 0.000 0.268 87 E C -1.013 175.663 176.600 0.128 0.000 0.896 87 E CA -1.105 55.369 56.400 0.123 0.000 0.766 87 E CB 2.335 32.070 29.700 0.059 0.000 1.142 87 E HN 0.566 nan 8.360 nan 0.000 0.408 88 V N 3.712 123.750 119.914 0.205 0.000 2.540 88 V HA 0.475 4.589 4.120 -0.011 0.000 0.302 88 V C -2.597 173.575 176.094 0.129 0.000 1.035 88 V CA -2.631 59.757 62.300 0.146 0.000 0.873 88 V CB 1.839 33.770 31.823 0.181 0.000 0.992 88 V HN 0.503 nan 8.190 nan 0.000 0.428 89 P HA 0.270 nan 4.420 nan 0.000 0.268 89 P C -0.663 176.753 177.300 0.193 0.000 1.205 89 P CA 0.291 63.443 63.100 0.086 0.000 0.771 89 P CB 1.214 32.911 31.700 -0.006 0.000 0.858 90 V N -0.043 119.941 119.914 0.116 0.000 3.102 90 V HA 0.760 4.874 4.120 -0.011 0.000 0.312 90 V C -1.243 174.927 176.094 0.126 0.000 1.135 90 V CA -1.062 61.235 62.300 -0.004 0.000 1.022 90 V CB 2.312 33.903 31.823 -0.388 0.000 1.056 90 V HN 0.397 nan 8.190 nan 0.000 0.436 91 F N 1.398 121.257 119.950 -0.152 0.000 2.557 91 F HA 0.893 5.413 4.527 -0.011 0.000 0.316 91 F C -0.123 175.473 175.800 -0.339 0.000 1.141 91 F CA -0.189 57.652 58.000 -0.266 0.000 0.922 91 F CB 1.508 40.369 39.000 -0.232 0.000 1.194 91 F HN 1.056 nan 8.300 nan 0.000 0.443 92 A N 6.279 128.404 122.820 -1.157 0.000 2.355 92 A HA 0.880 5.193 4.320 -0.011 0.000 0.324 92 A C -1.213 175.547 177.584 -1.373 0.000 1.117 92 A CA -0.850 50.475 52.037 -1.186 0.000 0.785 92 A CB 1.504 19.767 19.000 -1.229 0.000 1.254 92 A HN 0.851 nan 8.150 nan 0.000 0.453 93 R N 1.578 121.330 120.500 -1.247 0.000 2.575 93 R HA 0.648 4.981 4.340 -0.011 0.000 0.293 93 R C -1.950 173.665 176.300 -1.142 0.000 0.983 93 R CA -0.396 55.122 56.100 -0.969 0.000 0.887 93 R CB 1.065 31.152 30.300 -0.356 0.000 1.184 93 R HN 0.617 nan 8.270 nan 0.000 0.445 94 F N 1.326 120.928 119.950 -0.580 0.000 2.507 94 F HA 0.605 5.125 4.527 -0.011 0.000 0.327 94 F C 0.177 175.655 175.800 -0.536 0.000 1.068 94 F CA -0.545 57.065 58.000 -0.651 0.000 0.965 94 F CB 2.388 40.819 39.000 -0.948 0.000 1.192 94 F HN 0.582 nan 8.300 nan 0.000 0.476 95 S N -1.191 114.501 115.700 -0.014 0.000 2.567 95 S HA 0.593 5.057 4.470 -0.011 0.000 0.270 95 S C -0.608 174.193 174.600 0.336 0.000 1.152 95 S CA -0.837 57.490 58.200 0.212 0.000 0.835 95 S CB 1.255 64.638 63.200 0.304 0.000 1.115 95 S HN 0.820 nan 8.310 nan 0.000 0.459 96 T N -1.008 113.714 114.554 0.281 0.000 2.865 96 T HA 0.671 5.014 4.350 -0.011 0.000 0.302 96 T C 0.851 175.490 174.700 -0.101 0.000 1.078 96 T CA 0.102 62.294 62.100 0.152 0.000 0.942 96 T CB 0.203 69.176 68.868 0.173 0.000 1.387 96 T HN 0.736 nan 8.240 nan 0.000 0.557 97 V N -0.674 119.140 119.914 -0.167 0.000 3.054 97 V HA 0.197 4.311 4.120 -0.011 0.000 0.227 97 V C 2.256 178.241 176.094 -0.181 0.000 1.252 97 V CA -0.122 61.932 62.300 -0.410 0.000 1.279 97 V CB -0.196 31.429 31.823 -0.331 0.000 1.118 97 V HN 0.703 nan 8.190 nan 0.000 0.504 98 I N -0.034 120.470 120.570 -0.109 0.000 2.385 98 I HA 0.100 4.264 4.170 -0.011 0.000 0.244 98 I C 1.257 177.251 176.117 -0.204 0.000 1.089 98 I CA 1.086 62.269 61.300 -0.196 0.000 1.410 98 I CB -0.992 36.826 38.000 -0.303 0.000 1.117 98 I HN 0.341 nan 8.210 nan 0.000 0.429 99 H N -0.108 118.958 119.070 -0.007 0.000 2.544 99 H HA 0.452 5.002 4.556 -0.011 0.000 0.365 99 H C 0.900 176.254 175.328 0.042 0.000 1.268 99 H CA 0.253 56.314 56.048 0.022 0.000 1.400 99 H CB 0.273 30.058 29.762 0.038 0.000 1.538 99 H HN 0.159 nan 8.280 nan 0.000 0.597 100 G N -0.780 108.123 108.800 0.171 0.000 2.494 100 G HA2 0.140 4.094 3.960 -0.011 0.000 0.270 100 G HA3 0.140 4.094 3.960 -0.011 0.000 0.270 100 G C -0.167 174.803 174.900 0.117 0.000 1.423 100 G CA -0.501 44.663 45.100 0.106 0.000 1.055 100 G HN 0.595 nan 8.290 nan 0.000 0.536 101 T N -0.813 113.774 114.554 0.055 0.000 2.928 101 T HA 0.169 4.513 4.350 -0.011 0.000 0.305 101 T C 0.811 175.538 174.700 0.045 0.000 1.035 101 T CA 1.089 63.183 62.100 -0.010 0.000 1.145 101 T CB -0.474 68.300 68.868 -0.158 0.000 0.963 101 T HN 0.727 nan 8.240 nan 0.000 0.545 102 H N 0.509 119.689 119.070 0.182 0.000 3.641 102 H HA -0.152 4.397 4.556 -0.011 0.000 0.193 102 H C 0.675 176.143 175.328 0.232 0.000 1.013 102 H CA 0.272 56.470 56.048 0.249 0.000 1.212 102 H CB -1.484 28.407 29.762 0.215 0.000 1.089 102 H HN 0.537 nan 8.280 nan 0.000 0.339 103 S N 1.845 117.712 115.700 0.280 0.000 2.593 103 S HA 0.033 4.496 4.470 -0.011 0.000 0.300 103 S C -2.017 172.728 174.600 0.241 0.000 1.267 103 S CA -0.892 57.425 58.200 0.195 0.000 1.065 103 S CB 0.568 63.889 63.200 0.202 0.000 0.807 103 S HN 0.096 nan 8.310 nan 0.000 0.499 104 P HA 0.015 nan 4.420 nan 0.000 0.263 104 P C -0.030 177.372 177.300 0.171 0.000 1.175 104 P CA 0.314 63.540 63.100 0.211 0.000 0.761 104 P CB 0.254 32.017 31.700 0.106 0.000 0.794 105 E N 0.716 121.025 120.200 0.182 0.000 2.476 105 E HA -0.025 4.319 4.350 -0.011 0.000 0.191 105 E C 0.638 177.351 176.600 0.190 0.000 1.064 105 E CA 0.510 56.973 56.400 0.104 0.000 0.866 105 E CB -0.255 29.371 29.700 -0.124 0.000 0.952 105 E HN 0.559 nan 8.360 nan 0.000 0.492 106 T N -1.663 113.015 114.554 0.207 0.000 3.069 106 T HA 0.214 4.557 4.350 -0.011 0.000 0.252 106 T C 0.816 175.570 174.700 0.090 0.000 1.053 106 T CA -0.291 61.901 62.100 0.155 0.000 0.964 106 T CB 0.075 68.987 68.868 0.074 0.000 1.005 106 T HN -0.045 nan 8.240 nan 0.000 0.532 107 L N 1.732 123.002 121.223 0.079 0.000 2.452 107 L HA 0.383 4.716 4.340 -0.011 0.000 0.267 107 L C 0.899 177.805 176.870 0.061 0.000 1.188 107 L CA -0.932 53.938 54.840 0.051 0.000 0.821 107 L CB 0.485 42.553 42.059 0.015 0.000 1.102 107 L HN 0.132 nan 8.230 nan 0.000 0.470 108 R N 1.937 122.464 120.500 0.045 0.000 2.316 108 R HA 0.217 4.551 4.340 -0.011 0.000 0.314 108 R C -1.345 174.944 176.300 -0.018 0.000 1.069 108 R CA 0.081 56.183 56.100 0.003 0.000 0.959 108 R CB 0.360 30.637 30.300 -0.039 0.000 0.987 108 R HN 0.587 nan 8.270 nan 0.000 0.446 109 D N 3.972 124.369 120.400 -0.004 0.000 2.683 109 D HA 0.266 4.900 4.640 -0.011 0.000 0.246 109 D C -2.770 173.558 176.300 0.047 0.000 1.238 109 D CA -1.347 52.658 54.000 0.008 0.000 0.759 109 D CB 2.161 42.984 40.800 0.038 0.000 1.349 109 D HN 0.256 nan 8.370 nan 0.000 0.426 110 P HA 0.246 nan 4.420 nan 0.000 0.271 110 P C -0.574 176.831 177.300 0.174 0.000 1.233 110 P CA -0.337 62.837 63.100 0.124 0.000 0.789 110 P CB 0.553 32.359 31.700 0.176 0.000 0.951 111 R N 0.676 121.319 120.500 0.240 0.000 2.437 111 R HA 0.513 4.847 4.340 -0.011 0.000 0.310 111 R C 0.361 176.880 176.300 0.365 0.000 0.955 111 R CA -0.664 55.623 56.100 0.311 0.000 0.851 111 R CB 1.333 31.841 30.300 0.347 0.000 1.161 111 R HN 0.614 nan 8.270 nan 0.000 0.446 112 G N 1.313 110.352 108.800 0.400 0.000 2.483 112 G HA2 0.317 4.271 3.960 -0.011 0.000 0.248 112 G HA3 0.317 4.271 3.960 -0.011 0.000 0.248 112 G C -1.049 173.978 174.900 0.212 0.000 1.248 112 G CA -0.016 45.268 45.100 0.307 0.000 0.838 112 G HN 0.418 nan 8.290 nan 0.000 0.566 113 F N 1.479 121.387 119.950 -0.070 0.000 2.902 113 F HA 0.489 5.010 4.527 -0.010 0.000 0.368 113 F C -0.206 175.380 175.800 -0.357 0.000 1.202 113 F CA -0.938 56.980 58.000 -0.135 0.000 1.109 113 F CB 1.476 40.531 39.000 0.092 0.000 1.418 113 F HN 0.338 nan 8.300 nan 0.000 0.527 114 S N 3.814 119.123 115.700 -0.650 0.000 2.502 114 S HA 0.839 5.302 4.470 -0.011 0.000 0.304 114 S C -1.124 172.822 174.600 -1.090 0.000 1.097 114 S CA -0.701 56.920 58.200 -0.965 0.000 1.045 114 S CB 2.071 64.257 63.200 -1.690 0.000 1.019 114 S HN 0.280 nan 8.310 nan 0.000 0.481 115 V N 3.309 122.803 119.914 -0.701 0.000 2.569 115 V HA 0.455 4.569 4.120 -0.011 0.000 0.301 115 V C -0.307 175.553 176.094 -0.390 0.000 1.044 115 V CA -0.839 61.103 62.300 -0.596 0.000 0.874 115 V CB 1.772 33.223 31.823 -0.620 0.000 1.002 115 V HN 0.789 nan 8.190 nan 0.000 0.424 116 K N 4.092 124.352 120.400 -0.234 0.000 2.234 116 K HA 0.591 4.904 4.320 -0.011 0.000 0.277 116 K C -1.523 174.767 176.600 -0.517 0.000 1.038 116 K CA -0.446 55.697 56.287 -0.239 0.000 0.888 116 K CB 0.693 33.056 32.500 -0.228 0.000 1.091 116 K HN 0.470 nan 8.250 nan 0.000 0.467 117 F N 4.411 124.105 119.950 -0.426 0.000 2.385 117 F HA 0.250 4.771 4.527 -0.010 0.000 0.360 117 F C -0.519 175.092 175.800 -0.315 0.000 1.122 117 F CA -0.618 57.186 58.000 -0.326 0.000 1.090 117 F CB 0.685 39.476 39.000 -0.348 0.000 1.150 117 F HN 0.413 nan 8.300 nan 0.000 0.472 118 Y N 1.960 122.281 120.300 0.036 0.000 2.627 118 Y HA 0.280 4.823 4.550 -0.011 0.000 0.347 118 Y C 0.773 176.686 175.900 0.023 0.000 1.099 118 Y CA -0.464 57.667 58.100 0.052 0.000 1.408 118 Y CB -0.203 38.292 38.460 0.059 0.000 1.247 118 Y HN 0.443 nan 8.280 nan 0.000 0.506 119 T N 1.956 116.600 114.554 0.150 0.000 2.928 119 T HA 0.104 4.447 4.350 -0.011 0.000 0.284 119 T C 1.030 175.863 174.700 0.222 0.000 1.008 119 T CA -0.731 61.425 62.100 0.094 0.000 1.057 119 T CB 1.008 69.891 68.868 0.026 0.000 1.018 119 T HN 0.574 nan 8.240 nan 0.000 0.493 120 E N 1.206 121.528 120.200 0.204 0.000 2.219 120 E HA -0.158 4.185 4.350 -0.011 0.000 0.198 120 E C 0.930 177.650 176.600 0.199 0.000 0.998 120 E CA 1.271 57.843 56.400 0.286 0.000 0.818 120 E CB 0.072 29.896 29.700 0.207 0.000 0.741 120 E HN 0.639 nan 8.360 nan 0.000 0.477 121 E N -0.196 120.089 120.200 0.142 0.000 2.685 121 E HA 0.359 4.703 4.350 -0.011 0.000 0.208 121 E C 0.003 176.621 176.600 0.030 0.000 0.996 121 E CA -0.027 56.404 56.400 0.053 0.000 1.054 121 E CB 0.849 30.584 29.700 0.058 0.000 1.075 121 E HN 0.227 nan 8.360 nan 0.000 0.460 122 G N 1.216 110.063 108.800 0.077 0.000 2.423 122 G HA2 -0.170 3.784 3.960 -0.011 0.000 0.684 122 G HA3 -0.170 3.784 3.960 -0.011 0.000 0.684 122 G C -1.009 173.940 174.900 0.081 0.000 1.309 122 G CA -1.162 43.974 45.100 0.059 0.000 0.950 122 G HN 0.074 nan 8.290 nan 0.000 0.587 123 N N -0.607 118.126 118.700 0.054 0.000 2.530 123 N HA 0.537 5.270 4.740 -0.011 0.000 0.273 123 N C -0.756 174.826 175.510 0.121 0.000 1.173 123 N CA 0.049 53.113 53.050 0.023 0.000 0.967 123 N CB 1.135 39.575 38.487 -0.078 0.000 1.109 123 N HN 0.685 nan 8.380 nan 0.000 0.453 124 W N 2.294 123.548 121.300 -0.077 0.000 2.619 124 W HA 0.360 5.014 4.660 -0.010 0.000 0.327 124 W C -1.480 175.081 176.519 0.070 0.000 1.027 124 W CA -0.819 56.498 57.345 -0.048 0.000 1.233 124 W CB 0.871 30.240 29.460 -0.152 0.000 1.370 124 W HN 0.324 nan 8.180 nan 0.000 0.453 125 D N 5.849 126.093 120.400 -0.260 0.000 2.280 125 D HA 0.169 4.802 4.640 -0.011 0.000 0.236 125 D C -0.971 174.927 176.300 -0.670 0.000 1.082 125 D CA -0.202 53.598 54.000 -0.333 0.000 0.834 125 D CB 1.031 41.798 40.800 -0.056 0.000 1.100 125 D HN 0.285 nan 8.370 nan 0.000 0.486 126 F N 2.916 122.363 119.950 -0.839 0.000 2.411 126 F HA 0.357 4.877 4.527 -0.011 0.000 0.350 126 F C -0.612 174.931 175.800 -0.428 0.000 1.114 126 F CA -0.452 57.184 58.000 -0.607 0.000 1.135 126 F CB 0.758 39.516 39.000 -0.403 0.000 1.120 126 F HN 0.023 nan 8.300 nan 0.000 0.495 127 V N 6.862 126.206 119.914 -0.949 0.000 2.380 127 V HA 0.621 4.735 4.120 -0.011 0.000 0.272 127 V C 0.177 175.791 176.094 -0.799 0.000 1.011 127 V CA -0.311 61.529 62.300 -0.765 0.000 0.826 127 V CB 0.460 31.924 31.823 -0.600 0.000 1.040 127 V HN 1.031 nan 8.190 nan 0.000 0.441 128 G N 2.793 111.137 108.800 -0.760 0.000 3.042 128 G HA2 0.684 4.637 3.960 -0.011 0.000 0.278 128 G HA3 0.684 4.637 3.960 -0.011 0.000 0.278 128 G C -1.164 173.728 174.900 -0.015 0.000 1.371 128 G CA -0.629 44.230 45.100 -0.401 0.000 1.009 128 G HN 0.432 nan 8.290 nan 0.000 0.523 129 N N -0.556 118.191 118.700 0.080 0.000 2.531 129 N HA 0.224 4.958 4.740 -0.011 0.000 0.290 129 N C 1.188 176.834 175.510 0.227 0.000 1.257 129 N CA -0.713 52.464 53.050 0.211 0.000 0.863 129 N CB 1.579 40.197 38.487 0.218 0.000 1.320 129 N HN 0.550 nan 8.380 nan 0.000 0.538 130 N N 0.360 119.224 118.700 0.274 0.000 2.084 130 N HA -0.102 4.632 4.740 -0.011 0.000 0.190 130 N C 0.333 175.939 175.510 0.160 0.000 1.030 130 N CA 1.099 54.301 53.050 0.253 0.000 0.849 130 N CB -0.552 38.107 38.487 0.286 0.000 1.012 130 N HN 0.451 nan 8.380 nan 0.000 0.423 131 L N 1.837 123.129 121.223 0.115 0.000 2.416 131 L HA 0.155 4.488 4.340 -0.011 0.000 0.272 131 L C -1.166 175.676 176.870 -0.047 0.000 1.161 131 L CA -1.285 53.573 54.840 0.029 0.000 0.845 131 L CB 0.593 42.632 42.059 -0.033 0.000 1.119 131 L HN 0.090 nan 8.230 nan 0.000 0.464 132 P HA -0.011 nan 4.420 nan 0.000 0.241 132 P C -0.053 177.102 177.300 -0.241 0.000 1.191 132 P CA 0.533 63.551 63.100 -0.137 0.000 0.771 132 P CB 0.238 31.908 31.700 -0.051 0.000 0.929 133 V N -4.751 114.972 119.914 -0.319 0.000 3.156 133 V HA 0.717 4.830 4.120 -0.011 0.000 0.310 133 V C -1.143 174.859 176.094 -0.152 0.000 1.234 133 V CA -1.404 60.730 62.300 -0.277 0.000 1.065 133 V CB 2.295 33.909 31.823 -0.349 0.000 1.088 133 V HN -0.125 nan 8.190 nan 0.000 0.451 134 F N -0.816 118.965 119.950 -0.282 0.000 2.620 134 F HA 0.668 5.188 4.527 -0.011 0.000 0.320 134 F C 0.557 176.274 175.800 -0.138 0.000 1.069 134 F CA -0.919 56.946 58.000 -0.224 0.000 0.953 134 F CB 2.200 41.163 39.000 -0.062 0.000 1.322 134 F HN 0.519 nan 8.300 nan 0.000 0.479 135 F N 2.424 122.123 119.950 -0.417 0.000 2.269 135 F HA -0.008 4.513 4.527 -0.011 0.000 0.301 135 F C 0.738 176.576 175.800 0.063 0.000 1.082 135 F CA 0.968 58.856 58.000 -0.186 0.000 1.360 135 F CB -0.337 38.491 39.000 -0.287 0.000 1.041 135 F HN 0.136 nan 8.300 nan 0.000 0.512 136 I N -2.372 118.463 120.570 0.442 0.000 3.239 136 I HA 0.481 4.645 4.170 -0.011 0.000 0.314 136 I C 0.599 176.903 176.117 0.312 0.000 1.126 136 I CA -1.134 60.387 61.300 0.368 0.000 0.973 136 I CB 2.267 40.528 38.000 0.436 0.000 1.252 136 I HN -0.090 nan 8.210 nan 0.000 0.463 137 R N 0.131 120.756 120.500 0.208 0.000 2.549 137 R HA 0.395 4.729 4.340 -0.011 0.000 0.344 137 R C -0.920 175.452 176.300 0.121 0.000 0.979 137 R CA -0.236 55.952 56.100 0.148 0.000 1.140 137 R CB 0.495 30.850 30.300 0.092 0.000 1.377 137 R HN 0.727 nan 8.270 nan 0.000 0.541 138 D N 0.166 120.654 120.400 0.146 0.000 2.936 138 D HA 0.307 4.940 4.640 -0.011 0.000 0.238 138 D C 0.517 176.902 176.300 0.142 0.000 1.248 138 D CA -0.287 53.779 54.000 0.110 0.000 0.903 138 D CB 2.343 43.197 40.800 0.090 0.000 1.544 138 D HN 0.027 nan 8.370 nan 0.000 0.543 139 A N 3.752 126.629 122.820 0.096 0.000 1.997 139 A HA -0.254 4.060 4.320 -0.011 0.000 0.221 139 A C 1.949 179.620 177.584 0.145 0.000 1.172 139 A CA 1.791 53.890 52.037 0.104 0.000 0.645 139 A CB -0.470 18.550 19.000 0.032 0.000 0.813 139 A HN 0.650 nan 8.150 nan 0.000 0.454 140 M N -0.626 119.041 119.600 0.113 0.000 2.192 140 M HA -0.168 4.305 4.480 -0.011 0.000 0.259 140 M C 1.225 177.608 176.300 0.138 0.000 1.071 140 M CA 1.790 57.153 55.300 0.105 0.000 1.082 140 M CB -0.218 32.430 32.600 0.080 0.000 1.373 140 M HN 0.167 nan 8.290 nan 0.000 0.408 141 K N -1.596 118.918 120.400 0.191 0.000 2.393 141 K HA 0.087 4.401 4.320 -0.011 0.000 0.193 141 K C 1.661 178.376 176.600 0.193 0.000 1.026 141 K CA 0.357 56.786 56.287 0.238 0.000 1.064 141 K CB -0.748 31.949 32.500 0.330 0.000 0.833 141 K HN 0.382 nan 8.250 nan 0.000 0.521 142 F N 3.006 122.988 119.950 0.054 0.000 2.095 142 F HA -0.114 4.406 4.527 -0.011 0.000 0.298 142 F C -0.995 174.720 175.800 -0.141 0.000 1.104 142 F CA 1.229 59.230 58.000 0.001 0.000 1.232 142 F CB -0.814 38.202 39.000 0.027 0.000 0.987 142 F HN 0.034 nan 8.300 nan 0.000 0.475 143 P HA -0.140 nan 4.420 nan 0.000 0.216 143 P C 1.220 178.133 177.300 -0.644 0.000 1.153 143 P CA 1.873 64.718 63.100 -0.425 0.000 0.848 143 P CB -0.090 31.445 31.700 -0.275 0.000 0.787 144 D N -0.796 119.385 120.400 -0.364 0.000 2.092 144 D HA -0.183 4.450 4.640 -0.011 0.000 0.193 144 D C 1.887 177.749 176.300 -0.730 0.000 0.994 144 D CA 1.198 55.015 54.000 -0.306 0.000 0.828 144 D CB -0.637 40.189 40.800 0.043 0.000 0.963 144 D HN 0.144 nan 8.370 nan 0.000 0.450 145 M N 0.937 119.902 119.600 -1.059 0.000 2.080 145 M HA -0.172 4.301 4.480 -0.011 0.000 0.260 145 M C 2.184 177.931 176.300 -0.923 0.000 1.068 145 M CA 1.313 55.736 55.300 -1.461 0.000 1.109 145 M CB -0.018 32.017 32.600 -0.941 0.000 1.342 145 M HN -0.148 nan 8.290 nan 0.000 0.405 146 V N 0.150 119.576 119.914 -0.814 0.000 2.295 146 V HA -0.322 3.792 4.120 -0.011 0.000 0.246 146 V C 2.049 177.942 176.094 -0.334 0.000 1.049 146 V CA 2.256 64.185 62.300 -0.618 0.000 1.024 146 V CB -1.345 30.078 31.823 -0.666 0.000 0.648 146 V HN 0.578 nan 8.190 nan 0.000 0.447 147 H N 0.141 118.996 119.070 -0.358 0.000 2.422 147 H HA -0.144 4.405 4.556 -0.011 0.000 0.298 147 H C 2.500 177.703 175.328 -0.208 0.000 1.098 147 H CA 1.330 57.239 56.048 -0.232 0.000 1.315 147 H CB 0.091 29.755 29.762 -0.164 0.000 1.382 147 H HN 0.599 nan 8.280 nan 0.000 0.523 148 S N 0.561 116.159 115.700 -0.170 0.000 2.395 148 S HA -0.068 4.395 4.470 -0.011 0.000 0.225 148 S C 2.010 176.591 174.600 -0.032 0.000 1.027 148 S CA 0.526 58.667 58.200 -0.098 0.000 0.965 148 S CB -0.326 62.794 63.200 -0.134 0.000 0.812 148 S HN 0.291 nan 8.310 nan 0.000 0.482 149 L N 0.561 121.663 121.223 -0.201 0.000 2.240 149 L HA 0.182 4.516 4.340 -0.011 0.000 0.211 149 L C 1.183 177.948 176.870 -0.175 0.000 1.106 149 L CA 0.465 55.158 54.840 -0.245 0.000 0.793 149 L CB -0.270 41.486 42.059 -0.505 0.000 0.927 149 L HN 0.095 nan 8.230 nan 0.000 0.446 150 K N 0.917 121.212 120.400 -0.175 0.000 2.414 150 K HA 0.128 4.442 4.320 -0.011 0.000 0.272 150 K C -2.143 174.396 176.600 -0.102 0.000 0.993 150 K CA -1.581 54.603 56.287 -0.171 0.000 0.964 150 K CB -0.143 32.286 32.500 -0.120 0.000 0.925 150 K HN -0.202 nan 8.250 nan 0.000 0.487 151 P HA -0.185 nan 4.420 nan 0.000 0.261 151 P C -0.237 177.052 177.300 -0.018 0.000 1.165 151 P CA 0.422 63.507 63.100 -0.025 0.000 0.759 151 P CB 0.294 31.986 31.700 -0.014 0.000 0.772 152 D N 6.317 126.724 120.400 0.013 0.000 2.586 152 D HA -0.095 4.538 4.640 -0.011 0.000 0.234 152 D C -1.200 175.089 176.300 -0.017 0.000 1.132 152 D CA -0.863 53.139 54.000 0.002 0.000 0.860 152 D CB 0.616 41.430 40.800 0.023 0.000 1.159 152 D HN 0.246 nan 8.370 nan 0.000 0.490 153 P HA -0.054 nan 4.420 nan 0.000 0.237 153 P C 1.145 178.426 177.300 -0.031 0.000 1.178 153 P CA 0.630 63.698 63.100 -0.054 0.000 0.766 153 P CB 0.340 31.987 31.700 -0.088 0.000 0.876 154 R N 0.300 120.790 120.500 -0.016 0.000 2.103 154 R HA 0.003 4.337 4.340 -0.011 0.000 0.212 154 R C 2.277 178.578 176.300 0.002 0.000 1.107 154 R CA 1.663 57.759 56.100 -0.006 0.000 1.025 154 R CB -0.454 29.846 30.300 -0.001 0.000 0.929 154 R HN 0.134 nan 8.270 nan 0.000 0.456 155 T N -2.111 112.448 114.554 0.009 0.000 3.014 155 T HA 0.014 4.357 4.350 -0.011 0.000 0.263 155 T C 0.754 175.467 174.700 0.021 0.000 1.078 155 T CA 0.836 62.947 62.100 0.018 0.000 1.135 155 T CB -0.102 68.782 68.868 0.027 0.000 0.895 155 T HN 0.376 nan 8.240 nan 0.000 0.480 156 N N 0.264 118.975 118.700 0.019 0.000 2.818 156 N HA -0.121 4.612 4.740 -0.011 0.000 0.250 156 N C -1.088 174.455 175.510 0.054 0.000 1.108 156 N CA 0.531 53.596 53.050 0.026 0.000 0.745 156 N CB -1.891 36.609 38.487 0.022 0.000 1.104 156 N HN 0.750 nan 8.380 nan 0.000 0.557 157 I N 0.441 121.048 120.570 0.062 0.000 2.533 157 I HA 0.186 4.349 4.170 -0.011 0.000 0.290 157 I C 0.555 176.741 176.117 0.115 0.000 1.056 157 I CA -0.781 60.578 61.300 0.100 0.000 1.057 157 I CB 1.909 39.958 38.000 0.081 0.000 1.240 157 I HN 0.078 nan 8.210 nan 0.000 0.423 158 Q N 4.438 124.347 119.800 0.181 0.000 2.300 158 Q HA -0.001 4.333 4.340 -0.011 0.000 0.280 158 Q C -1.127 174.994 176.000 0.201 0.000 1.033 158 Q CA 0.526 56.447 55.803 0.197 0.000 0.903 158 Q CB 0.783 29.688 28.738 0.280 0.000 1.195 158 Q HN 0.487 nan 8.270 nan 0.000 0.386 159 D N 5.039 125.546 120.400 0.179 0.000 2.542 159 D HA 0.300 4.933 4.640 -0.011 0.000 0.252 159 D C -2.223 174.033 176.300 -0.073 0.000 1.222 159 D CA -2.300 51.754 54.000 0.090 0.000 0.895 159 D CB 1.858 42.694 40.800 0.060 0.000 1.207 159 D HN 0.278 nan 8.370 nan 0.000 0.558 160 P HA -0.136 nan 4.420 nan 0.000 0.217 160 P C 0.822 177.944 177.300 -0.296 0.000 1.148 160 P CA 0.973 63.704 63.100 -0.615 0.000 0.828 160 P CB 0.347 32.031 31.700 -0.027 0.000 0.783 161 D N -1.164 119.194 120.400 -0.069 0.000 2.182 161 D HA -0.175 4.459 4.640 -0.011 0.000 0.201 161 D C 1.937 178.250 176.300 0.021 0.000 0.986 161 D CA 1.124 55.148 54.000 0.039 0.000 0.847 161 D CB -0.022 40.840 40.800 0.104 0.000 0.942 161 D HN 0.065 nan 8.370 nan 0.000 0.467 162 R N -1.224 119.257 120.500 -0.031 0.000 2.057 162 R HA -0.048 4.286 4.340 -0.011 0.000 0.224 162 R C 2.425 178.763 176.300 0.064 0.000 1.136 162 R CA 1.285 57.397 56.100 0.019 0.000 0.968 162 R CB -0.582 29.741 30.300 0.038 0.000 0.863 162 R HN 0.416 nan 8.270 nan 0.000 0.433 163 Y N -1.755 118.577 120.300 0.055 0.000 2.373 163 Y HA -0.017 4.526 4.550 -0.011 0.000 0.293 163 Y C 1.588 177.480 175.900 -0.014 0.000 1.129 163 Y CA -0.078 58.002 58.100 -0.033 0.000 1.226 163 Y CB -0.895 37.459 38.460 -0.178 0.000 1.000 163 Y HN 0.022 nan 8.280 nan 0.000 0.549 164 W N 1.501 122.788 121.300 -0.021 0.000 2.402 164 W HA -0.101 4.552 4.660 -0.011 0.000 0.286 164 W C 2.129 178.700 176.519 0.086 0.000 1.221 164 W CA 1.571 58.966 57.345 0.085 0.000 1.257 164 W CB -0.250 29.200 29.460 -0.016 0.000 1.120 164 W HN 0.175 nan 8.180 nan 0.000 0.551 165 D N -0.158 120.392 120.400 0.251 0.000 2.087 165 D HA -0.284 4.349 4.640 -0.011 0.000 0.192 165 D C 1.876 178.268 176.300 0.154 0.000 0.993 165 D CA 1.607 55.700 54.000 0.154 0.000 0.828 165 D CB -0.668 40.174 40.800 0.070 0.000 0.968 165 D HN 0.108 nan 8.370 nan 0.000 0.448 166 F N 0.412 120.389 119.950 0.044 0.000 2.102 166 F HA -0.157 4.364 4.527 -0.010 0.000 0.298 166 F C 2.227 178.040 175.800 0.022 0.000 1.105 166 F CA 1.468 59.477 58.000 0.015 0.000 1.239 166 F CB -0.216 38.769 39.000 -0.025 0.000 0.991 166 F HN -0.068 nan 8.300 nan 0.000 0.474 167 M N 0.401 120.122 119.600 0.202 0.000 2.175 167 M HA -0.121 4.353 4.480 -0.011 0.000 0.264 167 M C 2.358 178.694 176.300 0.060 0.000 1.063 167 M CA 2.009 57.370 55.300 0.103 0.000 1.119 167 M CB -1.934 30.697 32.600 0.050 0.000 1.377 167 M HN 0.380 nan 8.290 nan 0.000 0.415 168 T N -1.061 113.591 114.554 0.164 0.000 2.821 168 T HA -0.049 4.294 4.350 -0.011 0.000 0.267 168 T C 1.879 176.600 174.700 0.035 0.000 1.046 168 T CA 0.899 63.090 62.100 0.151 0.000 1.139 168 T CB -0.545 68.445 68.868 0.205 0.000 0.871 168 T HN 0.350 nan 8.240 nan 0.000 0.454 169 L N -0.589 120.606 121.223 -0.046 0.000 2.554 169 L HA 0.312 4.645 4.340 -0.011 0.000 0.226 169 L C 1.524 178.280 176.870 -0.191 0.000 1.137 169 L CA 0.244 55.025 54.840 -0.099 0.000 0.863 169 L CB -0.006 41.992 42.059 -0.102 0.000 0.985 169 L HN 0.082 nan 8.230 nan 0.000 0.451 170 R N 0.304 120.633 120.500 -0.284 0.000 2.724 170 R HA 0.204 4.537 4.340 -0.011 0.000 0.284 170 R C -1.684 174.536 176.300 -0.133 0.000 1.481 170 R CA -1.723 54.203 56.100 -0.290 0.000 1.652 170 R CB 0.570 30.508 30.300 -0.602 0.000 1.175 170 R HN -0.157 nan 8.270 nan 0.000 0.613 171 P HA -0.235 nan 4.420 nan 0.000 0.222 171 P C 0.496 177.698 177.300 -0.163 0.000 1.142 171 P CA 1.081 64.155 63.100 -0.042 0.000 0.788 171 P CB 0.330 32.057 31.700 0.045 0.000 0.767 172 E N 1.015 121.126 120.200 -0.148 0.000 2.331 172 E HA -0.149 4.195 4.350 -0.011 0.000 0.199 172 E C 1.474 178.050 176.600 -0.039 0.000 1.008 172 E CA 1.568 57.892 56.400 -0.127 0.000 0.843 172 E CB -1.069 28.597 29.700 -0.058 0.000 0.761 172 E HN 0.365 nan 8.360 nan 0.000 0.507 173 S N 0.391 116.105 115.700 0.023 0.000 2.515 173 S HA -0.076 4.387 4.470 -0.011 0.000 0.231 173 S C 1.821 176.479 174.600 0.096 0.000 0.987 173 S CA 1.050 59.321 58.200 0.120 0.000 0.936 173 S CB -0.524 62.804 63.200 0.214 0.000 0.766 173 S HN 0.247 nan 8.310 nan 0.000 0.528 174 T N 3.141 117.715 114.554 0.033 0.000 2.665 174 T HA -0.163 4.181 4.350 -0.011 0.000 0.268 174 T C 1.824 176.626 174.700 0.170 0.000 1.035 174 T CA 1.777 63.909 62.100 0.053 0.000 1.151 174 T CB -0.757 68.138 68.868 0.045 0.000 0.862 174 T HN 0.503 nan 8.240 nan 0.000 0.438 175 N N 0.782 119.555 118.700 0.123 0.000 2.069 175 N HA -0.082 4.651 4.740 -0.011 0.000 0.191 175 N C 1.790 177.455 175.510 0.260 0.000 1.031 175 N CA 1.294 54.459 53.050 0.192 0.000 0.852 175 N CB -0.418 38.136 38.487 0.112 0.000 1.018 175 N HN 0.241 nan 8.380 nan 0.000 0.423 176 M N -0.142 119.480 119.600 0.038 0.000 2.159 176 M HA -0.010 4.464 4.480 -0.011 0.000 0.263 176 M C 1.423 177.732 176.300 0.015 0.000 1.063 176 M CA 1.051 56.243 55.300 -0.181 0.000 1.110 176 M CB -0.491 31.672 32.600 -0.730 0.000 1.374 176 M HN 0.081 nan 8.290 nan 0.000 0.411 177 L N -0.008 121.344 121.223 0.215 0.000 2.079 177 L HA -0.218 4.115 4.340 -0.011 0.000 0.210 177 L C 2.315 179.528 176.870 0.573 0.000 1.081 177 L CA 1.691 56.836 54.840 0.507 0.000 0.752 177 L CB -1.352 41.098 42.059 0.651 0.000 0.896 177 L HN 0.398 nan 8.230 nan 0.000 0.433 178 M N -1.297 118.593 119.600 0.482 0.000 2.108 178 M HA -0.228 4.246 4.480 -0.011 0.000 0.261 178 M C 2.355 178.780 176.300 0.208 0.000 1.066 178 M CA 1.710 57.214 55.300 0.339 0.000 1.107 178 M CB -1.311 31.430 32.600 0.234 0.000 1.356 178 M HN 0.321 nan 8.290 nan 0.000 0.406 179 H N -0.573 118.589 119.070 0.153 0.000 2.343 179 H HA 0.069 4.618 4.556 -0.011 0.000 0.303 179 H C 2.044 177.408 175.328 0.060 0.000 1.068 179 H CA 1.003 57.103 56.048 0.088 0.000 1.359 179 H CB -0.077 29.698 29.762 0.021 0.000 1.402 179 H HN 0.125 nan 8.280 nan 0.000 0.515 180 I N 0.011 120.666 120.570 0.141 0.000 2.493 180 I HA -0.206 3.957 4.170 -0.011 0.000 0.254 180 I C 0.757 176.777 176.117 -0.161 0.000 1.160 180 I CA 1.412 62.673 61.300 -0.064 0.000 1.445 180 I CB -0.525 37.363 38.000 -0.187 0.000 1.086 180 I HN 0.206 nan 8.210 nan 0.000 0.433 181 F N 0.405 120.458 119.950 0.172 0.000 2.693 181 F HA 0.032 4.552 4.527 -0.011 0.000 0.303 181 F C 1.734 177.607 175.800 0.122 0.000 1.097 181 F CA -0.265 57.834 58.000 0.165 0.000 1.330 181 F CB -0.235 38.891 39.000 0.210 0.000 1.067 181 F HN -0.011 nan 8.300 nan 0.000 0.565 182 T N -3.293 111.393 114.554 0.220 0.000 2.729 182 T HA 0.028 4.372 4.350 -0.011 0.000 0.298 182 T C 0.998 175.772 174.700 0.124 0.000 1.013 182 T CA -0.455 61.735 62.100 0.151 0.000 0.957 182 T CB 0.609 69.540 68.868 0.104 0.000 1.130 182 T HN -0.078 nan 8.240 nan 0.000 0.526 183 D N -0.534 119.924 120.400 0.098 0.000 2.371 183 D HA 0.002 4.636 4.640 -0.011 0.000 0.221 183 D C 1.687 178.035 176.300 0.081 0.000 0.986 183 D CA 0.511 54.562 54.000 0.085 0.000 0.899 183 D CB -0.217 40.626 40.800 0.071 0.000 0.902 183 D HN 0.779 nan 8.370 nan 0.000 0.530 184 E N 0.121 120.373 120.200 0.086 0.000 2.409 184 E HA -0.061 4.283 4.350 -0.011 0.000 0.198 184 E C 1.951 178.604 176.600 0.088 0.000 1.024 184 E CA 0.421 56.879 56.400 0.097 0.000 0.861 184 E CB -0.054 29.715 29.700 0.115 0.000 0.788 184 E HN 0.253 nan 8.360 nan 0.000 0.521 185 G N 0.754 109.589 108.800 0.058 0.000 2.470 185 G HA2 -0.127 3.826 3.960 -0.011 0.000 0.220 185 G HA3 -0.127 3.826 3.960 -0.011 0.000 0.220 185 G C 0.880 175.804 174.900 0.039 0.000 1.121 185 G CA 0.338 45.445 45.100 0.012 0.000 0.766 185 G HN 0.189 nan 8.290 nan 0.000 0.553 186 I N 1.410 122.018 120.570 0.064 0.000 2.668 186 I HA 0.253 4.417 4.170 -0.011 0.000 0.276 186 I C -2.620 173.553 176.117 0.093 0.000 1.139 186 I CA -2.103 59.243 61.300 0.077 0.000 1.133 186 I CB 2.240 40.280 38.000 0.067 0.000 1.327 186 I HN -0.189 nan 8.210 nan 0.000 0.520 187 P HA 0.016 nan 4.420 nan 0.000 0.267 187 P C 0.756 178.126 177.300 0.117 0.000 1.200 187 P CA 0.186 63.359 63.100 0.121 0.000 0.772 187 P CB 1.118 32.903 31.700 0.142 0.000 0.855 188 A N 1.933 124.826 122.820 0.122 0.000 1.930 188 A HA 0.034 4.347 4.320 -0.011 0.000 0.217 188 A C 1.073 178.748 177.584 0.152 0.000 1.175 188 A CA 1.839 53.948 52.037 0.121 0.000 0.627 188 A CB -0.422 18.636 19.000 0.098 0.000 0.815 188 A HN 0.570 nan 8.150 nan 0.000 0.443 189 S N -4.526 111.198 115.700 0.038 0.000 2.587 189 S HA 0.472 4.935 4.470 -0.011 0.000 0.269 189 S C 0.158 174.705 174.600 -0.089 0.000 1.154 189 S CA -0.587 57.534 58.200 -0.131 0.000 0.824 189 S CB 0.000 63.141 63.200 -0.100 0.000 1.118 189 S HN 0.188 nan 8.310 nan 0.000 0.462 190 Y N 2.083 122.304 120.300 -0.132 0.000 2.256 190 Y HA -0.061 4.482 4.550 -0.011 0.000 0.288 190 Y C 2.260 178.033 175.900 -0.213 0.000 1.155 190 Y CA 1.708 59.647 58.100 -0.269 0.000 1.203 190 Y CB -0.462 37.751 38.460 -0.412 0.000 0.980 190 Y HN 0.601 nan 8.280 nan 0.000 0.530 191 R N 0.412 120.931 120.500 0.031 0.000 2.307 191 R HA 0.040 4.374 4.340 -0.011 0.000 0.199 191 R C 0.632 176.935 176.300 0.006 0.000 1.000 191 R CA 0.701 56.805 56.100 0.007 0.000 1.023 191 R CB -0.161 30.076 30.300 -0.104 0.000 0.908 191 R HN 0.157 nan 8.270 nan 0.000 0.473 192 K N 1.447 121.913 120.400 0.109 0.000 3.010 192 K HA 0.260 4.574 4.320 -0.011 0.000 0.211 192 K C -0.214 176.530 176.600 0.240 0.000 1.146 192 K CA -0.091 56.298 56.287 0.170 0.000 1.070 192 K CB 0.589 33.199 32.500 0.183 0.000 0.908 192 K HN 0.186 nan 8.250 nan 0.000 0.463 193 M N -1.209 118.603 119.600 0.353 0.000 2.575 193 M HA 0.482 4.955 4.480 -0.011 0.000 0.284 193 M C -1.068 175.604 176.300 0.620 0.000 1.253 193 M CA -1.007 54.536 55.300 0.406 0.000 0.861 193 M CB 1.989 34.808 32.600 0.365 0.000 1.733 193 M HN -0.032 nan 8.290 nan 0.000 0.462 194 R N 0.974 121.757 120.500 0.473 0.000 2.531 194 R HA 0.914 5.248 4.340 -0.011 0.000 0.260 194 R C -0.098 176.385 176.300 0.305 0.000 1.144 194 R CA -0.578 55.796 56.100 0.456 0.000 1.171 194 R CB 0.450 30.939 30.300 0.315 0.000 1.199 194 R HN 0.862 nan 8.270 nan 0.000 0.594 195 G N -0.610 108.196 108.800 0.010 0.000 2.571 195 G HA2 0.530 4.483 3.960 -0.011 0.000 0.304 195 G HA3 0.530 4.483 3.960 -0.011 0.000 0.304 195 G C -1.383 173.521 174.900 0.007 0.000 1.314 195 G CA -0.833 44.058 45.100 -0.348 0.000 0.975 195 G HN 0.480 nan 8.290 nan 0.000 0.485 196 S N -0.427 115.345 115.700 0.121 0.000 2.547 196 S HA 0.413 4.876 4.470 -0.011 0.000 0.281 196 S C 1.044 175.721 174.600 0.128 0.000 1.118 196 S CA -0.152 58.102 58.200 0.089 0.000 0.947 196 S CB 1.904 65.106 63.200 0.003 0.000 1.053 196 S HN 1.077 nan 8.310 nan 0.000 0.482 197 S N 1.667 117.421 115.700 0.090 0.000 2.453 197 S HA -0.034 4.430 4.470 -0.011 0.000 0.231 197 S C 1.424 175.926 174.600 -0.163 0.000 1.005 197 S CA 0.853 59.045 58.200 -0.013 0.000 0.949 197 S CB -0.628 62.650 63.200 0.130 0.000 0.774 197 S HN 0.956 nan 8.310 nan 0.000 0.510 198 V N 0.583 120.350 119.914 -0.245 0.000 0.558 198 V HA -0.346 3.767 4.120 -0.011 0.000 0.092 198 V C 0.777 176.569 176.094 -0.503 0.000 2.022 198 V CA 2.290 64.346 62.300 -0.407 0.000 3.478 198 V CB -2.085 29.442 31.823 -0.494 0.000 0.770 198 V HN 0.812 nan 8.190 nan 0.000 0.801 199 H N 1.581 120.518 119.070 -0.222 0.000 2.607 199 H HA 0.576 5.125 4.556 -0.011 0.000 0.367 199 H C 0.598 175.720 175.328 -0.344 0.000 1.181 199 H CA 0.344 56.200 56.048 -0.319 0.000 1.402 199 H CB 0.888 30.388 29.762 -0.436 0.000 1.474 199 H HN 0.749 nan 8.280 nan 0.000 0.596 200 S N 0.866 116.386 115.700 -0.300 0.000 2.617 200 S HA 0.534 4.997 4.470 -0.011 0.000 0.269 200 S C -0.444 174.064 174.600 -0.153 0.000 1.292 200 S CA -0.564 57.489 58.200 -0.245 0.000 1.010 200 S CB 0.748 63.830 63.200 -0.197 0.000 0.944 200 S HN 0.439 nan 8.310 nan 0.000 0.536 201 F N -0.274 119.675 119.950 -0.002 0.000 2.664 201 F HA 0.550 5.070 4.527 -0.011 0.000 0.329 201 F C 0.184 176.032 175.800 0.081 0.000 1.090 201 F CA -1.150 56.889 58.000 0.065 0.000 0.978 201 F CB 2.027 41.066 39.000 0.064 0.000 1.378 201 F HN 0.422 nan 8.300 nan 0.000 0.495 202 K N 0.964 121.542 120.400 0.296 0.000 2.206 202 K HA 0.329 4.643 4.320 -0.011 0.000 0.264 202 K C -1.735 175.085 176.600 0.367 0.000 0.967 202 K CA -0.665 55.711 56.287 0.147 0.000 0.844 202 K CB 1.542 34.047 32.500 0.008 0.000 1.099 202 K HN 0.333 nan 8.250 nan 0.000 0.441 203 W N 2.043 123.327 121.300 -0.026 0.000 2.573 203 W HA 0.418 5.072 4.660 -0.011 0.000 0.326 203 W C -0.664 175.836 176.519 -0.032 0.000 1.049 203 W CA -0.848 56.470 57.345 -0.045 0.000 1.220 203 W CB 1.469 30.904 29.460 -0.043 0.000 1.373 203 W HN 0.109 nan 8.180 nan 0.000 0.507 204 V N 4.407 124.402 119.914 0.134 0.000 2.531 204 V HA 0.317 4.430 4.120 -0.011 0.000 0.301 204 V C -0.049 176.058 176.094 0.021 0.000 1.034 204 V CA -1.049 61.288 62.300 0.062 0.000 0.865 204 V CB 1.328 33.161 31.823 0.016 0.000 0.995 204 V HN 0.554 nan 8.190 nan 0.000 0.424 205 N N 3.851 122.579 118.700 0.047 0.000 2.476 205 N HA 0.544 5.278 4.740 -0.011 0.000 0.276 205 N C 1.059 176.573 175.510 0.007 0.000 1.204 205 N CA -0.165 52.898 53.050 0.022 0.000 0.974 205 N CB 1.279 39.797 38.487 0.051 0.000 1.204 205 N HN 0.566 nan 8.380 nan 0.000 0.543 206 A N -0.329 122.486 122.820 -0.008 0.000 1.986 206 A HA -0.267 4.046 4.320 -0.011 0.000 0.220 206 A C 1.930 179.525 177.584 0.019 0.000 1.171 206 A CA 2.003 54.031 52.037 -0.016 0.000 0.640 206 A CB -1.434 17.552 19.000 -0.023 0.000 0.811 206 A HN 0.901 nan 8.150 nan 0.000 0.451 207 H N -1.367 117.679 119.070 -0.039 0.000 2.495 207 H HA 0.197 4.746 4.556 -0.011 0.000 0.287 207 H C 1.474 176.789 175.328 -0.022 0.000 1.033 207 H CA 1.466 57.496 56.048 -0.029 0.000 1.307 207 H CB -0.080 29.669 29.762 -0.022 0.000 1.401 207 H HN 0.616 nan 8.280 nan 0.000 0.555 208 G N -0.352 108.436 108.800 -0.021 0.000 2.163 208 G HA2 -0.266 3.687 3.960 -0.011 0.000 0.213 208 G HA3 -0.266 3.687 3.960 -0.011 0.000 0.213 208 G C -0.330 174.568 174.900 -0.002 0.000 0.991 208 G CA -0.003 45.063 45.100 -0.057 0.000 0.653 208 G HN 0.545 nan 8.290 nan 0.000 0.518 209 N N 0.753 119.497 118.700 0.073 0.000 2.529 209 N HA 0.531 5.264 4.740 -0.011 0.000 0.278 209 N C 0.072 175.627 175.510 0.075 0.000 1.146 209 N CA 0.613 53.717 53.050 0.088 0.000 0.980 209 N CB 1.419 39.990 38.487 0.139 0.000 1.124 209 N HN 0.280 nan 8.380 nan 0.000 0.458 210 T N -0.170 114.409 114.554 0.042 0.000 2.856 210 T HA 0.604 4.948 4.350 -0.011 0.000 0.283 210 T C -0.575 174.115 174.700 -0.017 0.000 1.008 210 T CA -0.768 61.341 62.100 0.015 0.000 0.997 210 T CB 0.635 69.477 68.868 -0.044 0.000 0.992 210 T HN 0.275 nan 8.240 nan 0.000 0.454 211 V N 2.454 122.366 119.914 -0.002 0.000 2.914 211 V HA 0.685 4.798 4.120 -0.011 0.000 0.314 211 V C -1.227 174.800 176.094 -0.110 0.000 1.084 211 V CA -1.380 60.898 62.300 -0.038 0.000 0.963 211 V CB 1.050 32.887 31.823 0.023 0.000 1.025 211 V HN 0.868 nan 8.190 nan 0.000 0.432 212 Y N 3.820 124.166 120.300 0.077 0.000 2.359 212 Y HA 0.680 5.223 4.550 -0.011 0.000 0.330 212 Y C 0.332 176.290 175.900 0.097 0.000 1.143 212 Y CA -0.181 57.999 58.100 0.132 0.000 1.318 212 Y CB 1.238 39.861 38.460 0.272 0.000 1.234 212 Y HN 0.836 nan 8.280 nan 0.000 0.522 213 I N 0.006 120.637 120.570 0.102 0.000 2.828 213 I HA 0.754 4.918 4.170 -0.011 0.000 0.302 213 I C -1.281 174.655 176.117 -0.302 0.000 1.101 213 I CA -1.395 59.776 61.300 -0.214 0.000 1.031 213 I CB 2.373 39.822 38.000 -0.919 0.000 1.231 213 I HN 0.300 nan 8.210 nan 0.000 0.427 214 K N 3.309 123.469 120.400 -0.401 0.000 2.318 214 K HA 0.777 5.090 4.320 -0.011 0.000 0.249 214 K C -1.637 174.754 176.600 -0.348 0.000 0.942 214 K CA -0.522 55.477 56.287 -0.480 0.000 0.808 214 K CB 1.545 33.580 32.500 -0.775 0.000 1.189 214 K HN 0.597 nan 8.250 nan 0.000 0.428 215 L N 2.213 123.293 121.223 -0.239 0.000 2.330 215 L HA 0.624 4.957 4.340 -0.011 0.000 0.271 215 L C -0.952 175.735 176.870 -0.306 0.000 1.013 215 L CA -0.583 54.108 54.840 -0.249 0.000 0.816 215 L CB 1.735 43.756 42.059 -0.063 0.000 1.287 215 L HN 0.537 nan 8.230 nan 0.000 0.435 216 R N 1.183 121.393 120.500 -0.482 0.000 2.533 216 R HA 0.438 4.772 4.340 -0.011 0.000 0.288 216 R C -1.930 174.133 176.300 -0.395 0.000 1.039 216 R CA -0.305 55.546 56.100 -0.415 0.000 0.909 216 R CB 1.317 31.235 30.300 -0.636 0.000 1.195 216 R HN 0.474 nan 8.270 nan 0.000 0.438 217 W N 3.520 124.736 121.300 -0.139 0.000 2.478 217 W HA 0.597 5.252 4.660 -0.010 0.000 0.318 217 W C -0.557 176.136 176.519 0.291 0.000 1.062 217 W CA -0.819 56.510 57.345 -0.027 0.000 1.210 217 W CB 1.840 30.945 29.460 -0.591 0.000 1.325 217 W HN 0.092 nan 8.180 nan 0.000 0.496 218 V N 5.614 125.990 119.914 0.770 0.000 2.407 218 V HA 0.369 4.483 4.120 -0.011 0.000 0.291 218 V C -2.030 174.401 176.094 0.562 0.000 1.018 218 V CA -2.358 60.318 62.300 0.626 0.000 0.842 218 V CB 1.672 33.836 31.823 0.567 0.000 0.996 218 V HN 0.265 nan 8.190 nan 0.000 0.426 219 P HA 0.206 nan 4.420 nan 0.000 0.282 219 P C 0.392 177.647 177.300 -0.075 0.000 1.262 219 P CA -0.283 62.732 63.100 -0.142 0.000 0.773 219 P CB 1.293 32.974 31.700 -0.030 0.000 0.879 220 K N 3.312 123.609 120.400 -0.171 0.000 2.103 220 K HA -0.156 4.158 4.320 -0.011 0.000 0.207 220 K C 1.149 177.718 176.600 -0.052 0.000 1.048 220 K CA 1.328 57.581 56.287 -0.057 0.000 0.930 220 K CB 0.108 32.572 32.500 -0.059 0.000 0.716 220 K HN 0.400 nan 8.250 nan 0.000 0.444 221 E N 0.495 120.624 120.200 -0.118 0.000 2.512 221 E HA 0.050 4.393 4.350 -0.011 0.000 0.195 221 E C 0.774 177.445 176.600 0.118 0.000 1.083 221 E CA 0.586 56.965 56.400 -0.035 0.000 0.873 221 E CB -0.063 29.577 29.700 -0.100 0.000 0.897 221 E HN 0.495 nan 8.360 nan 0.000 0.514 222 G N 0.896 109.749 108.800 0.088 0.000 2.880 222 G HA2 -0.280 3.673 3.960 -0.011 0.000 0.617 222 G HA3 -0.280 3.673 3.960 -0.011 0.000 0.617 222 G C -0.124 174.830 174.900 0.090 0.000 1.493 222 G CA -0.341 44.811 45.100 0.086 0.000 0.916 222 G HN 0.116 nan 8.290 nan 0.000 0.553 223 V N 3.421 123.302 119.914 -0.056 0.000 2.432 223 V HA 0.453 4.567 4.120 -0.011 0.000 0.271 223 V C 0.417 176.349 176.094 -0.270 0.000 1.046 223 V CA -0.078 62.209 62.300 -0.022 0.000 0.945 223 V CB 0.957 32.799 31.823 0.032 0.000 0.992 223 V HN 0.734 nan 8.190 nan 0.000 0.471 224 H N 4.059 123.170 119.070 0.069 0.000 2.679 224 H HA 0.514 5.063 4.556 -0.011 0.000 0.360 224 H C -0.703 174.658 175.328 0.056 0.000 1.105 224 H CA -0.598 55.479 56.048 0.049 0.000 1.196 224 H CB 2.301 32.080 29.762 0.027 0.000 1.636 224 H HN 0.666 nan 8.280 nan 0.000 0.531 225 N N 1.509 120.292 118.700 0.138 0.000 2.469 225 N HA 0.537 5.271 4.740 -0.011 0.000 0.286 225 N C -1.066 174.492 175.510 0.079 0.000 1.275 225 N CA -0.793 52.317 53.050 0.100 0.000 0.790 225 N CB 2.458 40.992 38.487 0.078 0.000 1.446 225 N HN 0.236 nan 8.380 nan 0.000 0.501 226 L N 1.175 122.435 121.223 0.062 0.000 2.356 226 L HA 0.465 4.799 4.340 -0.011 0.000 0.277 226 L C 0.353 177.248 176.870 0.042 0.000 0.996 226 L CA -0.837 54.024 54.840 0.036 0.000 0.822 226 L CB 1.696 43.757 42.059 0.003 0.000 1.256 226 L HN 0.665 nan 8.230 nan 0.000 0.413 227 S N 1.743 117.466 115.700 0.038 0.000 2.580 227 S HA 0.199 4.662 4.470 -0.011 0.000 0.261 227 S C 1.326 175.953 174.600 0.045 0.000 1.366 227 S CA 0.091 58.319 58.200 0.046 0.000 0.996 227 S CB 1.137 64.359 63.200 0.037 0.000 0.902 227 S HN 0.723 nan 8.310 nan 0.000 0.566 228 A N 1.293 124.149 122.820 0.059 0.000 1.851 228 A HA -0.151 4.162 4.320 -0.011 0.000 0.216 228 A C 1.920 179.528 177.584 0.039 0.000 1.195 228 A CA 1.865 53.939 52.037 0.062 0.000 0.622 228 A CB -1.389 17.660 19.000 0.081 0.000 0.831 228 A HN 0.924 nan 8.150 nan 0.000 0.444 229 D N -0.441 119.978 120.400 0.033 0.000 2.123 229 D HA -0.171 4.462 4.640 -0.011 0.000 0.196 229 D C 1.875 178.178 176.300 0.005 0.000 0.992 229 D CA 1.605 55.617 54.000 0.020 0.000 0.833 229 D CB -0.467 40.344 40.800 0.018 0.000 0.954 229 D HN 0.671 nan 8.370 nan 0.000 0.455 230 E N 0.590 120.791 120.200 0.002 0.000 2.085 230 E HA -0.144 4.200 4.350 -0.011 0.000 0.194 230 E C 2.139 178.714 176.600 -0.041 0.000 0.994 230 E CA 1.001 57.390 56.400 -0.019 0.000 0.801 230 E CB -0.039 29.652 29.700 -0.015 0.000 0.743 230 E HN 0.203 nan 8.360 nan 0.000 0.453 231 A N 0.525 123.329 122.820 -0.027 0.000 1.930 231 A HA -0.157 4.157 4.320 -0.011 0.000 0.217 231 A C 2.326 179.893 177.584 -0.029 0.000 1.175 231 A CA 1.701 53.713 52.037 -0.042 0.000 0.627 231 A CB -0.690 18.310 19.000 -0.001 0.000 0.815 231 A HN 0.169 nan 8.150 nan 0.000 0.443 232 T N -0.315 114.236 114.554 -0.005 0.000 2.788 232 T HA -0.116 4.228 4.350 -0.011 0.000 0.268 232 T C 1.810 176.506 174.700 -0.008 0.000 1.044 232 T CA 1.463 63.564 62.100 0.003 0.000 1.139 232 T CB -0.166 68.711 68.868 0.014 0.000 0.867 232 T HN 0.574 nan 8.240 nan 0.000 0.454 233 E N 0.337 120.525 120.200 -0.019 0.000 2.028 233 E HA -0.082 4.262 4.350 -0.011 0.000 0.191 233 E C 2.419 178.997 176.600 -0.037 0.000 0.988 233 E CA 0.908 57.294 56.400 -0.023 0.000 0.799 233 E CB -0.158 29.527 29.700 -0.026 0.000 0.755 233 E HN 0.239 nan 8.360 nan 0.000 0.447 234 V N 1.408 121.277 119.914 -0.075 0.000 2.332 234 V HA -0.301 3.813 4.120 -0.011 0.000 0.248 234 V C 2.551 178.613 176.094 -0.053 0.000 1.055 234 V CA 2.066 64.297 62.300 -0.115 0.000 1.038 234 V CB -0.518 31.135 31.823 -0.283 0.000 0.651 234 V HN 0.322 nan 8.190 nan 0.000 0.450 235 Q N 0.042 119.828 119.800 -0.024 0.000 2.135 235 Q HA -0.175 4.159 4.340 -0.011 0.000 0.204 235 Q C 2.218 178.257 176.000 0.066 0.000 0.981 235 Q CA 1.937 57.765 55.803 0.042 0.000 0.856 235 Q CB -0.483 28.278 28.738 0.038 0.000 0.902 235 Q HN 0.662 nan 8.270 nan 0.000 0.425 236 G N 0.198 109.020 108.800 0.035 0.000 2.448 236 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.219 236 G HA3 -0.225 3.728 3.960 -0.011 0.000 0.219 236 G C 1.284 176.215 174.900 0.052 0.000 1.127 236 G CA 0.832 45.955 45.100 0.038 0.000 0.766 236 G HN 0.253 nan 8.290 nan 0.000 0.552 237 K N -1.152 119.273 120.400 0.041 0.000 2.367 237 K HA 0.159 4.473 4.320 -0.011 0.000 0.195 237 K C -0.576 176.051 176.600 0.046 0.000 1.060 237 K CA 0.105 56.414 56.287 0.037 0.000 1.022 237 K CB 0.770 33.275 32.500 0.009 0.000 0.894 237 K HN 0.104 nan 8.250 nan 0.000 0.540 238 D N -0.501 119.935 120.400 0.060 0.000 2.591 238 D HA 0.043 4.677 4.640 -0.011 0.000 0.222 238 D C -0.237 176.119 176.300 0.094 0.000 1.360 238 D CA -0.548 53.467 54.000 0.024 0.000 0.967 238 D CB 0.573 41.365 40.800 -0.013 0.000 1.456 238 D HN -0.002 nan 8.370 nan 0.000 0.588 239 F N 1.685 121.654 119.950 0.033 0.000 2.789 239 F HA 0.360 4.880 4.527 -0.013 0.000 0.300 239 F C 0.609 176.443 175.800 0.056 0.000 1.132 239 F CA -0.158 57.871 58.000 0.048 0.000 1.404 239 F CB 0.088 39.103 39.000 0.025 0.000 1.114 239 F HN 0.044 nan 8.300 nan 0.000 0.584 240 N N 1.393 119.862 118.700 -0.384 0.000 2.458 240 N HA -0.033 4.701 4.740 -0.011 0.000 0.274 240 N C 1.209 176.610 175.510 -0.183 0.000 1.242 240 N CA 0.051 52.939 53.050 -0.270 0.000 0.904 240 N CB -0.601 37.641 38.487 -0.407 0.000 1.206 240 N HN 0.591 nan 8.380 nan 0.000 0.510 241 H N -0.002 118.982 119.070 -0.144 0.000 2.389 241 H HA 0.068 4.617 4.556 -0.011 0.000 0.299 241 H C 1.428 176.649 175.328 -0.179 0.000 1.081 241 H CA 1.371 57.334 56.048 -0.141 0.000 1.345 241 H CB 0.216 29.914 29.762 -0.107 0.000 1.393 241 H HN 0.167 nan 8.280 nan 0.000 0.520 242 A N 1.114 123.295 122.820 -1.064 0.000 1.898 242 A HA -0.043 4.270 4.320 -0.011 0.000 0.214 242 A C 2.696 179.957 177.584 -0.539 0.000 1.183 242 A CA 1.127 52.557 52.037 -1.012 0.000 0.622 242 A CB -0.572 17.476 19.000 -1.588 0.000 0.824 242 A HN 0.474 nan 8.150 nan 0.000 0.444 243 S N 0.616 116.167 115.700 -0.247 0.000 2.368 243 S HA -0.182 4.282 4.470 -0.011 0.000 0.225 243 S C 2.046 176.553 174.600 -0.155 0.000 1.030 243 S CA 1.443 59.605 58.200 -0.063 0.000 0.999 243 S CB -0.436 62.894 63.200 0.217 0.000 0.844 243 S HN 0.691 nan 8.310 nan 0.000 0.459 244 N N 1.668 120.292 118.700 -0.126 0.000 2.106 244 N HA -0.127 4.606 4.740 -0.011 0.000 0.188 244 N C 1.444 176.932 175.510 -0.036 0.000 1.029 244 N CA 1.650 54.662 53.050 -0.064 0.000 0.848 244 N CB -0.621 37.816 38.487 -0.084 0.000 1.007 244 N HN 0.382 nan 8.380 nan 0.000 0.423 245 D N -1.087 119.254 120.400 -0.099 0.000 2.104 245 D HA -0.092 4.541 4.640 -0.011 0.000 0.194 245 D C 1.460 177.698 176.300 -0.103 0.000 0.994 245 D CA 1.888 55.839 54.000 -0.082 0.000 0.830 245 D CB -0.251 40.492 40.800 -0.095 0.000 0.959 245 D HN 0.264 nan 8.370 nan 0.000 0.452 246 T N -0.682 113.730 114.554 -0.237 0.000 2.857 246 T HA -0.085 4.259 4.350 -0.011 0.000 0.266 246 T C 1.601 176.183 174.700 -0.196 0.000 1.048 246 T CA 0.723 62.639 62.100 -0.307 0.000 1.139 246 T CB -0.568 67.938 68.868 -0.603 0.000 0.874 246 T HN 0.194 nan 8.240 nan 0.000 0.455 247 F N 2.193 121.966 119.950 -0.294 0.000 2.069 247 F HA -0.164 4.358 4.527 -0.009 0.000 0.298 247 F C 2.586 178.440 175.800 0.090 0.000 1.113 247 F CA 1.403 59.455 58.000 0.087 0.000 1.214 247 F CB -0.252 38.845 39.000 0.161 0.000 0.978 247 F HN -0.043 nan 8.300 nan 0.000 0.474 248 Q N 0.445 120.400 119.800 0.258 0.000 2.084 248 Q HA -0.134 4.200 4.340 -0.011 0.000 0.202 248 Q C 2.500 178.534 176.000 0.056 0.000 0.978 248 Q CA 1.442 57.351 55.803 0.177 0.000 0.844 248 Q CB -1.163 27.652 28.738 0.128 0.000 0.898 248 Q HN 0.542 nan 8.270 nan 0.000 0.426 249 A N 0.980 123.814 122.820 0.023 0.000 1.892 249 A HA -0.197 4.116 4.320 -0.011 0.000 0.218 249 A C 2.195 179.799 177.584 0.033 0.000 1.188 249 A CA 1.498 53.538 52.037 0.004 0.000 0.631 249 A CB -0.782 18.213 19.000 -0.009 0.000 0.822 249 A HN 0.343 nan 8.150 nan 0.000 0.447 250 I N -1.138 119.475 120.570 0.072 0.000 2.179 250 I HA -0.227 3.937 4.170 -0.011 0.000 0.242 250 I C 2.574 178.775 176.117 0.140 0.000 1.088 250 I CA 1.825 63.236 61.300 0.184 0.000 1.357 250 I CB -0.399 37.669 38.000 0.114 0.000 1.051 250 I HN 0.335 nan 8.210 nan 0.000 0.409 251 E N 1.244 121.429 120.200 -0.025 0.000 2.153 251 E HA -0.192 4.152 4.350 -0.011 0.000 0.194 251 E C 1.593 178.214 176.600 0.033 0.000 0.988 251 E CA 1.127 57.522 56.400 -0.009 0.000 0.811 251 E CB -0.074 29.611 29.700 -0.025 0.000 0.746 251 E HN 0.342 nan 8.360 nan 0.000 0.466 252 N N -0.731 117.975 118.700 0.010 0.000 2.461 252 N HA 0.047 4.780 4.740 -0.011 0.000 0.188 252 N C 0.732 176.177 175.510 -0.108 0.000 1.134 252 N CA 0.945 53.978 53.050 -0.028 0.000 0.878 252 N CB 0.723 39.193 38.487 -0.029 0.000 0.972 252 N HN 0.276 nan 8.380 nan 0.000 0.456 253 G N 0.934 109.638 108.800 -0.159 0.000 2.143 253 G HA2 -0.265 3.689 3.960 -0.011 0.000 0.249 253 G HA3 -0.265 3.689 3.960 -0.011 0.000 0.249 253 G C -0.148 174.262 174.900 -0.817 0.000 0.981 253 G CA 0.200 44.962 45.100 -0.563 0.000 0.665 253 G HN 0.390 nan 8.290 nan 0.000 0.528 254 D N 0.621 120.783 120.400 -0.397 0.000 2.741 254 D HA 0.392 5.025 4.640 -0.011 0.000 0.233 254 D C 0.679 176.902 176.300 -0.128 0.000 1.160 254 D CA -0.750 53.085 54.000 -0.274 0.000 1.003 254 D CB -0.955 39.760 40.800 -0.142 0.000 1.064 254 D HN 0.308 nan 8.370 nan 0.000 0.503 255 F N 2.008 121.949 119.950 -0.015 0.000 2.533 255 F HA 0.198 4.718 4.527 -0.011 0.000 0.378 255 F C -1.359 174.425 175.800 -0.027 0.000 1.070 255 F CA -2.117 55.884 58.000 0.002 0.000 1.172 255 F CB 0.199 39.214 39.000 0.025 0.000 1.085 255 F HN 0.112 nan 8.300 nan 0.000 0.552 256 P HA 0.046 nan 4.420 nan 0.000 0.265 256 P C -0.944 176.334 177.300 -0.037 0.000 1.193 256 P CA 0.210 63.257 63.100 -0.089 0.000 0.765 256 P CB 0.575 32.264 31.700 -0.019 0.000 0.823 257 E N 2.036 122.081 120.200 -0.258 0.000 2.343 257 E HA 0.482 4.825 4.350 -0.011 0.000 0.270 257 E C -0.969 175.566 176.600 -0.108 0.000 0.895 257 E CA -0.615 55.803 56.400 0.029 0.000 0.767 257 E CB 2.217 31.973 29.700 0.094 0.000 1.248 257 E HN 0.455 nan 8.360 nan 0.000 0.440 258 W N 0.985 122.472 121.300 0.312 0.000 3.032 258 W HA 0.283 4.936 4.660 -0.011 0.000 0.335 258 W C -0.790 176.051 176.519 0.537 0.000 1.154 258 W CA -0.642 56.977 57.345 0.457 0.000 1.204 258 W CB 2.154 31.976 29.460 0.604 0.000 1.416 258 W HN 0.389 nan 8.180 nan 0.000 0.521 259 D N 2.209 123.029 120.400 0.700 0.000 2.177 259 D HA 0.329 4.963 4.640 -0.011 0.000 0.247 259 D C -0.706 175.794 176.300 0.333 0.000 1.063 259 D CA -0.461 53.825 54.000 0.476 0.000 0.867 259 D CB 2.779 43.832 40.800 0.422 0.000 1.168 259 D HN 0.065 nan 8.370 nan 0.000 0.445 260 L N 2.846 124.017 121.223 -0.087 0.000 2.307 260 L HA 0.500 4.833 4.340 -0.011 0.000 0.282 260 L C -1.459 175.066 176.870 -0.575 0.000 1.051 260 L CA -0.125 54.405 54.840 -0.516 0.000 0.804 260 L CB 0.540 42.159 42.059 -0.734 0.000 1.197 260 L HN 0.181 nan 8.230 nan 0.000 0.431 261 F N 3.827 123.585 119.950 -0.319 0.000 2.576 261 F HA 0.638 5.158 4.527 -0.011 0.000 0.313 261 F C -0.343 175.251 175.800 -0.342 0.000 1.078 261 F CA -0.787 57.082 58.000 -0.217 0.000 0.921 261 F CB 2.179 41.083 39.000 -0.159 0.000 1.232 261 F HN 0.266 nan 8.300 nan 0.000 0.459 262 V N 2.854 122.738 119.914 -0.050 0.000 2.628 262 V HA 0.511 4.625 4.120 -0.011 0.000 0.306 262 V C -1.031 174.990 176.094 -0.121 0.000 1.045 262 V CA -0.317 61.860 62.300 -0.206 0.000 0.905 262 V CB 1.954 33.586 31.823 -0.320 0.000 0.997 262 V HN 0.800 nan 8.190 nan 0.000 0.436 263 Q N 3.850 123.567 119.800 -0.139 0.000 2.293 263 Q HA 0.657 4.991 4.340 -0.011 0.000 0.261 263 Q C -1.375 174.664 176.000 0.066 0.000 0.960 263 Q CA -0.604 55.243 55.803 0.072 0.000 0.882 263 Q CB 2.384 31.292 28.738 0.283 0.000 1.275 263 Q HN 0.639 nan 8.270 nan 0.000 0.445 264 V N 3.690 123.604 119.914 -0.001 0.000 2.448 264 V HA 0.477 4.590 4.120 -0.011 0.000 0.295 264 V C -1.016 175.053 176.094 -0.042 0.000 1.025 264 V CA -0.783 61.439 62.300 -0.130 0.000 0.859 264 V CB 1.622 33.153 31.823 -0.487 0.000 0.988 264 V HN 0.542 nan 8.190 nan 0.000 0.431 265 L N 3.964 125.190 121.223 0.006 0.000 2.409 265 L HA 0.590 4.923 4.340 -0.011 0.000 0.272 265 L C -0.391 176.537 176.870 0.096 0.000 0.980 265 L CA -0.028 54.797 54.840 -0.026 0.000 0.826 265 L CB 1.806 43.703 42.059 -0.270 0.000 1.268 265 L HN 0.681 nan 8.230 nan 0.000 0.407 266 D N 5.936 126.381 120.400 0.076 0.000 2.390 266 D HA 0.152 4.785 4.640 -0.011 0.000 0.249 266 D C -1.821 174.573 176.300 0.156 0.000 1.144 266 D CA -1.237 52.821 54.000 0.096 0.000 0.880 266 D CB 2.212 43.052 40.800 0.067 0.000 1.182 266 D HN 0.426 nan 8.370 nan 0.000 0.451 267 P HA -0.107 nan 4.420 nan 0.000 0.221 267 P C 0.748 178.141 177.300 0.155 0.000 1.145 267 P CA 0.911 64.165 63.100 0.256 0.000 0.795 267 P CB 0.192 31.968 31.700 0.127 0.000 0.775 268 A N -0.420 122.453 122.820 0.088 0.000 2.066 268 A HA -0.119 4.194 4.320 -0.011 0.000 0.218 268 A C 1.454 179.042 177.584 0.007 0.000 1.157 268 A CA 1.391 53.452 52.037 0.039 0.000 0.670 268 A CB -0.779 18.238 19.000 0.028 0.000 0.804 268 A HN 0.080 nan 8.150 nan 0.000 0.453 269 D N -0.261 120.151 120.400 0.020 0.000 2.388 269 D HA 0.089 4.722 4.640 -0.011 0.000 0.221 269 D C 1.783 178.082 176.300 -0.002 0.000 1.133 269 D CA 0.748 54.727 54.000 -0.035 0.000 0.831 269 D CB 0.348 41.121 40.800 -0.044 0.000 0.962 269 D HN 0.391 nan 8.370 nan 0.000 0.502 270 V N -1.267 118.669 119.914 0.037 0.000 2.667 270 V HA -0.043 4.071 4.120 -0.011 0.000 0.252 270 V C 1.354 177.461 176.094 0.021 0.000 1.065 270 V CA 1.184 63.512 62.300 0.047 0.000 1.083 270 V CB -0.147 31.669 31.823 -0.012 0.000 0.692 270 V HN -0.062 nan 8.190 nan 0.000 0.468 271 E N 0.928 121.094 120.200 -0.056 0.000 2.437 271 E HA 0.138 4.482 4.350 -0.011 0.000 0.189 271 E C 0.515 177.021 176.600 -0.157 0.000 1.054 271 E CA -0.042 56.307 56.400 -0.085 0.000 0.874 271 E CB -0.112 29.539 29.700 -0.082 0.000 1.011 271 E HN 0.625 nan 8.360 nan 0.000 0.474 272 N N 0.301 118.819 118.700 -0.304 0.000 2.322 272 N HA 0.111 4.844 4.740 -0.011 0.000 0.216 272 N C -0.659 174.366 175.510 -0.808 0.000 1.144 272 N CA 0.200 52.924 53.050 -0.542 0.000 0.830 272 N CB 0.154 38.233 38.487 -0.680 0.000 1.034 272 N HN 0.038 nan 8.380 nan 0.000 0.484 273 F N -0.534 119.242 119.950 -0.291 0.000 2.620 273 F HA 0.204 4.724 4.527 -0.011 0.000 0.320 273 F C 0.938 176.592 175.800 -0.244 0.000 1.069 273 F CA -1.236 56.539 58.000 -0.375 0.000 0.953 273 F CB 1.085 39.507 39.000 -0.963 0.000 1.322 273 F HN -0.140 nan 8.300 nan 0.000 0.479 274 D N 0.151 120.635 120.400 0.139 0.000 2.325 274 D HA 0.073 4.706 4.640 -0.011 0.000 0.234 274 D C -0.465 175.984 176.300 0.250 0.000 1.122 274 D CA 0.256 54.360 54.000 0.173 0.000 0.850 274 D CB -0.661 40.267 40.800 0.214 0.000 0.921 274 D HN 0.281 nan 8.370 nan 0.000 0.513 275 F N -2.063 117.956 119.950 0.114 0.000 2.645 275 F HA 0.462 4.982 4.527 -0.011 0.000 0.310 275 F C -0.979 174.838 175.800 0.029 0.000 1.102 275 F CA -1.607 56.422 58.000 0.047 0.000 0.952 275 F CB 1.031 40.035 39.000 0.006 0.000 1.326 275 F HN -0.327 nan 8.300 nan 0.000 0.456 276 D N 2.809 123.293 120.400 0.140 0.000 2.325 276 D HA 0.313 4.947 4.640 -0.011 0.000 0.251 276 D C -1.906 174.477 176.300 0.137 0.000 1.196 276 D CA -2.136 51.882 54.000 0.030 0.000 0.866 276 D CB 1.889 42.716 40.800 0.046 0.000 1.101 276 D HN 0.279 nan 8.370 nan 0.000 0.476 277 P HA -0.057 nan 4.420 nan 0.000 0.225 277 P C 0.979 178.401 177.300 0.202 0.000 1.148 277 P CA 0.369 63.568 63.100 0.165 0.000 0.779 277 P CB 0.343 31.931 31.700 -0.186 0.000 0.780 278 L N -1.204 120.024 121.223 0.010 0.000 2.611 278 L HA 0.156 4.490 4.340 -0.011 0.000 0.229 278 L C 0.570 177.445 176.870 0.009 0.000 1.137 278 L CA 0.352 55.166 54.840 -0.044 0.000 0.901 278 L CB -1.084 40.909 42.059 -0.109 0.000 1.098 278 L HN -0.104 nan 8.230 nan 0.000 0.456 279 D N -0.143 120.294 120.400 0.062 0.000 2.316 279 D HA 0.234 4.868 4.640 -0.011 0.000 0.245 279 D C 1.122 177.436 176.300 0.023 0.000 1.171 279 D CA 0.179 54.214 54.000 0.058 0.000 0.856 279 D CB 1.694 42.549 40.800 0.093 0.000 1.090 279 D HN 0.111 nan 8.370 nan 0.000 0.476 280 A N 2.921 125.757 122.820 0.027 0.000 2.209 280 A HA -0.071 4.243 4.320 -0.011 0.000 0.212 280 A C 1.684 179.251 177.584 -0.027 0.000 1.158 280 A CA 1.323 53.351 52.037 -0.015 0.000 0.742 280 A CB -0.483 18.547 19.000 0.051 0.000 0.790 280 A HN 0.630 nan 8.150 nan 0.000 0.472 281 T N -2.866 111.683 114.554 -0.008 0.000 3.219 281 T HA 0.225 4.568 4.350 -0.011 0.000 0.249 281 T C 0.325 174.959 174.700 -0.111 0.000 1.099 281 T CA -0.137 61.939 62.100 -0.039 0.000 0.988 281 T CB -0.054 68.808 68.868 -0.009 0.000 0.999 281 T HN 0.105 nan 8.240 nan 0.000 0.550 282 K N 1.864 122.171 120.400 -0.156 0.000 2.324 282 K HA 0.478 4.792 4.320 -0.011 0.000 0.253 282 K C -1.140 175.239 176.600 -0.369 0.000 0.932 282 K CA -0.650 55.449 56.287 -0.313 0.000 0.799 282 K CB 2.147 34.436 32.500 -0.352 0.000 1.154 282 K HN 0.115 nan 8.250 nan 0.000 0.425 283 D N 0.847 120.944 120.400 -0.505 0.000 2.294 283 D HA 0.263 4.897 4.640 -0.011 0.000 0.250 283 D C -0.752 175.283 176.300 -0.441 0.000 1.058 283 D CA -0.273 53.462 54.000 -0.442 0.000 0.950 283 D CB 0.679 41.249 40.800 -0.384 0.000 1.158 283 D HN 0.207 nan 8.370 nan 0.000 0.453 284 W N 3.496 124.543 121.300 -0.422 0.000 2.298 284 W HA 0.339 4.993 4.660 -0.010 0.000 0.327 284 W C -0.334 176.136 176.519 -0.082 0.000 0.988 284 W CA -1.166 56.021 57.345 -0.264 0.000 1.448 284 W CB -0.757 28.641 29.460 -0.104 0.000 1.243 284 W HN 0.190 nan 8.180 nan 0.000 0.388 285 F N 1.760 121.841 119.950 0.218 0.000 2.607 285 F HA -0.097 4.424 4.527 -0.011 0.000 0.374 285 F C 1.940 177.837 175.800 0.162 0.000 1.104 285 F CA 0.247 58.341 58.000 0.156 0.000 1.296 285 F CB 0.761 39.818 39.000 0.096 0.000 1.085 285 F HN 0.404 nan 8.300 nan 0.000 0.584 286 E N 2.064 122.426 120.200 0.271 0.000 2.118 286 E HA -0.273 4.071 4.350 -0.011 0.000 0.195 286 E C 1.729 178.354 176.600 0.042 0.000 0.992 286 E CA 1.759 58.159 56.400 0.000 0.000 0.804 286 E CB -0.057 29.315 29.700 -0.548 0.000 0.741 286 E HN 0.785 nan 8.360 nan 0.000 0.458 287 D N 0.201 120.642 120.400 0.068 0.000 2.310 287 D HA -0.137 4.496 4.640 -0.011 0.000 0.212 287 D C 1.991 178.367 176.300 0.126 0.000 0.965 287 D CA 1.287 55.323 54.000 0.061 0.000 0.879 287 D CB 0.023 40.834 40.800 0.018 0.000 0.921 287 D HN 0.350 nan 8.370 nan 0.000 0.510 288 V N -1.125 118.917 119.914 0.212 0.000 2.492 288 V HA 0.233 4.346 4.120 -0.011 0.000 0.241 288 V C 1.058 177.261 176.094 0.182 0.000 1.041 288 V CA 0.149 62.585 62.300 0.226 0.000 1.057 288 V CB -0.164 31.860 31.823 0.335 0.000 0.711 288 V HN 0.007 nan 8.190 nan 0.000 0.468 289 I N 3.482 124.166 120.570 0.191 0.000 2.411 289 I HA 0.467 4.630 4.170 -0.011 0.000 0.284 289 I C -2.677 173.593 176.117 0.254 0.000 1.012 289 I CA -2.243 59.161 61.300 0.173 0.000 1.119 289 I CB 2.185 40.248 38.000 0.104 0.000 1.261 289 I HN 0.135 nan 8.210 nan 0.000 0.448 290 P HA 0.074 nan 4.420 nan 0.000 0.271 290 P C -0.772 176.773 177.300 0.408 0.000 1.218 290 P CA -0.088 63.151 63.100 0.232 0.000 0.780 290 P CB 0.438 32.236 31.700 0.164 0.000 0.901 291 F N 1.513 121.503 119.950 0.067 0.000 2.506 291 F HA 0.177 4.697 4.527 -0.011 0.000 0.371 291 F C 1.351 177.323 175.800 0.287 0.000 1.078 291 F CA 0.130 58.188 58.000 0.098 0.000 1.195 291 F CB -0.167 38.701 39.000 -0.221 0.000 1.099 291 F HN 0.199 nan 8.300 nan 0.000 0.548 292 Q N 2.746 122.844 119.800 0.497 0.000 2.325 292 Q HA 0.176 4.510 4.340 -0.011 0.000 0.262 292 Q C -0.138 176.114 176.000 0.420 0.000 0.968 292 Q CA -0.662 55.407 55.803 0.443 0.000 0.877 292 Q CB 1.978 30.892 28.738 0.293 0.000 1.253 292 Q HN 0.547 nan 8.270 nan 0.000 0.448 293 H N 2.404 121.616 119.070 0.236 0.000 2.928 293 H HA 0.031 4.581 4.556 -0.011 0.000 0.338 293 H C 0.003 175.264 175.328 -0.112 0.000 1.047 293 H CA 0.449 56.352 56.048 -0.241 0.000 1.435 293 H CB 0.922 30.572 29.762 -0.186 0.000 1.428 293 H HN 0.486 nan 8.280 nan 0.000 0.590 294 V N 3.868 123.372 119.914 -0.683 0.000 2.911 294 V HA 0.292 4.406 4.120 -0.011 0.000 0.237 294 V C 1.172 177.051 176.094 -0.358 0.000 1.156 294 V CA 0.847 62.970 62.300 -0.296 0.000 1.180 294 V CB 0.655 32.438 31.823 -0.066 0.000 0.932 294 V HN 1.012 nan 8.190 nan 0.000 0.483 295 G N -0.489 107.914 108.800 -0.662 0.000 2.336 295 G HA2 0.449 4.403 3.960 -0.011 0.000 0.286 295 G HA3 0.449 4.403 3.960 -0.011 0.000 0.286 295 G C -1.066 173.609 174.900 -0.374 0.000 1.269 295 G CA 0.369 45.163 45.100 -0.510 0.000 0.873 295 G HN 0.287 nan 8.290 nan 0.000 0.494 296 T N -1.271 113.008 114.554 -0.459 0.000 2.952 296 T HA 0.620 4.964 4.350 -0.011 0.000 0.305 296 T C -0.558 174.177 174.700 0.058 0.000 1.064 296 T CA -0.242 61.869 62.100 0.018 0.000 1.008 296 T CB 1.449 70.396 68.868 0.132 0.000 1.078 296 T HN 1.020 nan 8.240 nan 0.000 0.459 297 M N 3.943 123.860 119.600 0.527 0.000 2.238 297 M HA 0.585 5.058 4.480 -0.011 0.000 0.350 297 M C -1.161 175.358 176.300 0.365 0.000 1.138 297 M CA -0.099 55.496 55.300 0.491 0.000 1.040 297 M CB 1.315 34.207 32.600 0.486 0.000 1.639 297 M HN 0.700 nan 8.290 nan 0.000 0.451 298 T N 5.668 120.361 114.554 0.232 0.000 2.812 298 T HA 0.502 4.846 4.350 -0.011 0.000 0.282 298 T C -0.995 173.772 174.700 0.112 0.000 0.990 298 T CA -0.589 61.625 62.100 0.191 0.000 0.960 298 T CB 1.159 70.106 68.868 0.131 0.000 0.948 298 T HN 0.453 nan 8.240 nan 0.000 0.438 299 L N 5.095 126.413 121.223 0.158 0.000 2.264 299 L HA 0.418 4.751 4.340 -0.011 0.000 0.287 299 L C 0.862 177.682 176.870 -0.084 0.000 1.039 299 L CA -0.411 54.475 54.840 0.076 0.000 0.829 299 L CB 0.339 42.525 42.059 0.212 0.000 1.211 299 L HN 0.702 nan 8.230 nan 0.000 0.427 300 N N 1.742 120.246 118.700 -0.327 0.000 2.197 300 N HA 0.123 4.857 4.740 -0.011 0.000 0.228 300 N C -0.172 175.055 175.510 -0.471 0.000 1.212 300 N CA -0.262 52.249 53.050 -0.898 0.000 0.883 300 N CB 0.661 38.454 38.487 -1.157 0.000 1.107 300 N HN 0.417 nan 8.380 nan 0.000 0.519 301 K N 0.397 120.700 120.400 -0.162 0.000 2.571 301 K HA 0.233 4.547 4.320 -0.011 0.000 0.252 301 K C -1.370 175.257 176.600 0.046 0.000 0.956 301 K CA -0.532 55.723 56.287 -0.054 0.000 0.822 301 K CB 1.336 33.801 32.500 -0.058 0.000 1.286 301 K HN -0.070 nan 8.250 nan 0.000 0.439 302 N N 1.776 120.472 118.700 -0.006 0.000 2.482 302 N HA 0.064 4.797 4.740 -0.011 0.000 0.260 302 N C 0.208 175.828 175.510 0.184 0.000 1.236 302 N CA -0.132 52.934 53.050 0.028 0.000 0.938 302 N CB 1.048 39.376 38.487 -0.266 0.000 1.128 302 N HN 0.429 nan 8.380 nan 0.000 0.448 303 V N -0.584 119.493 119.914 0.272 0.000 2.901 303 V HA -0.008 4.106 4.120 -0.011 0.000 0.307 303 V C 0.986 177.219 176.094 0.232 0.000 1.084 303 V CA -0.010 62.472 62.300 0.303 0.000 1.184 303 V CB 0.586 32.562 31.823 0.255 0.000 0.941 303 V HN 0.501 nan 8.190 nan 0.000 0.493 304 D N 1.498 121.986 120.400 0.147 0.000 2.149 304 D HA -0.032 4.602 4.640 -0.011 0.000 0.201 304 D C 0.746 177.135 176.300 0.149 0.000 0.972 304 D CA 1.608 55.677 54.000 0.116 0.000 0.835 304 D CB 0.033 40.858 40.800 0.042 0.000 0.966 304 D HN 0.815 nan 8.370 nan 0.000 0.476 305 N N -0.907 117.884 118.700 0.151 0.000 2.478 305 N HA -0.052 4.681 4.740 -0.011 0.000 0.291 305 N C -0.203 175.430 175.510 0.206 0.000 1.090 305 N CA -0.342 52.816 53.050 0.181 0.000 0.911 305 N CB 1.245 39.814 38.487 0.138 0.000 1.546 305 N HN -0.153 nan 8.380 nan 0.000 0.500 306 Y N 4.365 124.754 120.300 0.149 0.000 2.114 306 Y HA -0.160 4.384 4.550 -0.010 0.000 0.284 306 Y C 1.846 177.818 175.900 0.121 0.000 1.143 306 Y CA 1.715 59.900 58.100 0.142 0.000 1.135 306 Y CB -0.147 38.411 38.460 0.164 0.000 0.980 306 Y HN 0.671 nan 8.280 nan 0.000 0.499 307 F N 0.524 120.624 119.950 0.250 0.000 2.069 307 F HA -0.249 4.273 4.527 -0.008 0.000 0.298 307 F C 2.275 178.063 175.800 -0.020 0.000 1.113 307 F CA 2.026 60.101 58.000 0.125 0.000 1.214 307 F CB -0.578 38.492 39.000 0.116 0.000 0.978 307 F HN 0.078 nan 8.300 nan 0.000 0.474 308 A N -1.008 121.837 122.820 0.041 0.000 2.167 308 A HA 0.019 4.333 4.320 -0.011 0.000 0.214 308 A C 1.810 179.243 177.584 -0.252 0.000 1.151 308 A CA 1.248 53.215 52.037 -0.117 0.000 0.735 308 A CB -0.420 18.588 19.000 0.013 0.000 0.802 308 A HN 0.583 nan 8.150 nan 0.000 0.467 309 E N -1.550 118.497 120.200 -0.255 0.000 2.175 309 E HA 0.006 4.350 4.350 -0.011 0.000 0.193 309 E C 1.798 178.144 176.600 -0.422 0.000 0.962 309 E CA 0.844 57.002 56.400 -0.403 0.000 0.981 309 E CB -0.155 29.365 29.700 -0.301 0.000 1.093 309 E HN 0.335 nan 8.360 nan 0.000 0.483 310 T N 1.231 115.563 114.554 -0.369 0.000 2.812 310 T HA -0.127 4.217 4.350 -0.011 0.000 0.264 310 T C 1.782 176.205 174.700 -0.462 0.000 1.042 310 T CA 1.493 63.338 62.100 -0.425 0.000 1.140 310 T CB -0.099 68.231 68.868 -0.896 0.000 0.870 310 T HN 0.016 nan 8.240 nan 0.000 0.445 311 E N 1.313 121.195 120.200 -0.529 0.000 2.072 311 E HA 0.003 4.347 4.350 -0.011 0.000 0.190 311 E C 2.141 178.489 176.600 -0.420 0.000 0.982 311 E CA 0.930 57.109 56.400 -0.368 0.000 0.803 311 E CB -0.250 29.273 29.700 -0.296 0.000 0.755 311 E HN 0.290 nan 8.360 nan 0.000 0.453 312 S N -0.678 114.716 115.700 -0.510 0.000 2.558 312 S HA 0.105 4.569 4.470 -0.011 0.000 0.217 312 S C 0.410 174.801 174.600 -0.349 0.000 0.975 312 S CA -0.098 57.830 58.200 -0.453 0.000 0.912 312 S CB 0.446 63.355 63.200 -0.485 0.000 0.776 312 S HN 0.151 nan 8.310 nan 0.000 0.526 313 V N 2.343 122.033 119.914 -0.373 0.000 2.637 313 V HA 0.580 4.694 4.120 -0.011 0.000 0.296 313 V C 0.439 176.255 176.094 -0.464 0.000 1.046 313 V CA -0.052 61.979 62.300 -0.448 0.000 1.066 313 V CB 0.797 32.306 31.823 -0.524 0.000 0.968 313 V HN 0.303 nan 8.190 nan 0.000 0.483 314 G N 5.510 114.036 108.800 -0.456 0.000 2.415 314 G HA2 0.670 4.624 3.960 -0.011 0.000 0.327 314 G HA3 0.670 4.624 3.960 -0.011 0.000 0.327 314 G C -1.400 173.193 174.900 -0.511 0.000 1.182 314 G CA -0.476 44.411 45.100 -0.355 0.000 0.924 314 G HN 0.544 nan 8.290 nan 0.000 0.470 315 F N 0.723 120.643 119.950 -0.050 0.000 2.561 315 F HA 0.580 5.100 4.527 -0.011 0.000 0.321 315 F C 0.122 175.857 175.800 -0.107 0.000 1.065 315 F CA -1.160 56.775 58.000 -0.108 0.000 0.934 315 F CB 2.793 41.680 39.000 -0.189 0.000 1.215 315 F HN 0.365 nan 8.300 nan 0.000 0.471 316 N N 2.409 121.104 118.700 -0.009 0.000 2.519 316 N HA 0.323 5.056 4.740 -0.011 0.000 0.291 316 N C -2.332 173.025 175.510 -0.255 0.000 1.107 316 N CA -2.335 50.581 53.050 -0.224 0.000 0.904 316 N CB 2.494 40.968 38.487 -0.022 0.000 1.500 316 N HN 0.066 nan 8.380 nan 0.000 0.510 317 P HA -0.054 nan 4.420 nan 0.000 0.220 317 P C 0.951 178.296 177.300 0.074 0.000 1.144 317 P CA 1.024 64.015 63.100 -0.182 0.000 0.800 317 P CB 0.157 31.736 31.700 -0.202 0.000 0.772 318 G N -0.530 108.275 108.800 0.009 0.000 2.985 318 G HA2 0.078 4.031 3.960 -0.011 0.000 0.209 318 G HA3 0.078 4.031 3.960 -0.011 0.000 0.209 318 G C 0.366 175.332 174.900 0.111 0.000 1.165 318 G CA -0.045 45.111 45.100 0.093 0.000 0.776 318 G HN 0.171 nan 8.290 nan 0.000 0.541 319 V N 2.072 122.047 119.914 0.103 0.000 2.356 319 V HA 0.403 4.516 4.120 -0.011 0.000 0.258 319 V C -0.122 176.128 176.094 0.260 0.000 1.065 319 V CA 0.015 62.391 62.300 0.126 0.000 0.935 319 V CB 0.439 32.305 31.823 0.072 0.000 1.061 319 V HN 0.132 nan 8.190 nan 0.000 0.484 320 L N 5.448 126.795 121.223 0.207 0.000 2.354 320 L HA 0.713 5.046 4.340 -0.011 0.000 0.264 320 L C -0.137 176.760 176.870 0.046 0.000 1.008 320 L CA -1.064 53.875 54.840 0.165 0.000 0.819 320 L CB 2.359 44.472 42.059 0.091 0.000 1.339 320 L HN 0.456 nan 8.230 nan 0.000 0.420 321 V N -0.754 119.114 119.914 -0.077 0.000 2.997 321 V HA 0.557 4.671 4.120 -0.011 0.000 0.311 321 V C -2.441 173.599 176.094 -0.090 0.000 1.066 321 V CA -2.430 59.836 62.300 -0.056 0.000 1.039 321 V CB 0.500 32.307 31.823 -0.027 0.000 1.081 321 V HN 0.530 nan 8.190 nan 0.000 0.467 322 P HA 0.318 nan 4.420 nan 0.000 0.264 322 P C 0.897 178.140 177.300 -0.094 0.000 1.183 322 P CA 1.746 64.855 63.100 0.015 0.000 0.763 322 P CB 0.618 32.431 31.700 0.188 0.000 0.807 323 G N 1.612 110.343 108.800 -0.115 0.000 2.218 323 G HA2 -0.186 3.768 3.960 -0.011 0.000 0.216 323 G HA3 -0.186 3.768 3.960 -0.011 0.000 0.216 323 G C -0.096 174.646 174.900 -0.263 0.000 0.994 323 G CA -0.282 44.691 45.100 -0.212 0.000 0.637 323 G HN 0.472 nan 8.290 nan 0.000 0.505 324 M N 0.483 119.959 119.600 -0.205 0.000 2.464 324 M HA 0.792 5.265 4.480 -0.011 0.000 0.308 324 M C -0.535 175.790 176.300 0.042 0.000 1.127 324 M CA -0.606 54.631 55.300 -0.105 0.000 0.913 324 M CB 2.628 35.056 32.600 -0.287 0.000 1.689 324 M HN 0.036 nan 8.290 nan 0.000 0.445 325 L N 2.611 123.931 121.223 0.162 0.000 2.424 325 L HA 0.694 5.028 4.340 -0.011 0.000 0.258 325 L C -2.451 174.564 176.870 0.242 0.000 0.995 325 L CA -1.978 52.955 54.840 0.154 0.000 0.821 325 L CB 3.018 45.130 42.059 0.088 0.000 1.383 325 L HN 0.394 nan 8.230 nan 0.000 0.410 326 P HA 0.110 nan 4.420 nan 0.000 0.274 326 P C -0.570 176.720 177.300 -0.017 0.000 1.231 326 P CA -0.303 62.822 63.100 0.041 0.000 0.790 326 P CB 1.242 32.925 31.700 -0.028 0.000 0.951 327 S N 0.953 116.573 115.700 -0.134 0.000 2.641 327 S HA 0.077 4.540 4.470 -0.011 0.000 0.261 327 S C 1.062 175.650 174.600 -0.020 0.000 1.257 327 S CA -0.435 57.789 58.200 0.041 0.000 0.983 327 S CB 0.138 63.387 63.200 0.082 0.000 0.990 327 S HN 0.543 nan 8.310 nan 0.000 0.572 328 E N 0.034 120.270 120.200 0.060 0.000 2.463 328 E HA 0.007 4.350 4.350 -0.011 0.000 0.191 328 E C -0.161 176.416 176.600 -0.038 0.000 1.083 328 E CA -0.182 56.225 56.400 0.013 0.000 0.872 328 E CB -0.827 28.909 29.700 0.061 0.000 0.966 328 E HN 0.693 nan 8.360 nan 0.000 0.491 329 D N 2.512 122.857 120.400 -0.092 0.000 2.502 329 D HA -0.091 4.543 4.640 -0.011 0.000 0.249 329 D C 0.598 176.833 176.300 -0.110 0.000 1.188 329 D CA 0.247 54.186 54.000 -0.101 0.000 0.890 329 D CB 0.822 41.539 40.800 -0.137 0.000 1.140 329 D HN -0.007 nan 8.370 nan 0.000 0.505 330 K N 3.178 123.551 120.400 -0.045 0.000 2.362 330 K HA -0.130 4.183 4.320 -0.011 0.000 0.200 330 K C 1.556 178.135 176.600 -0.034 0.000 1.046 330 K CA 0.310 56.580 56.287 -0.029 0.000 0.952 330 K CB 0.242 32.748 32.500 0.009 0.000 0.753 330 K HN 0.356 nan 8.250 nan 0.000 0.466 331 L N 0.758 121.959 121.223 -0.036 0.000 2.127 331 L HA -0.033 4.301 4.340 -0.011 0.000 0.203 331 L C 1.977 178.722 176.870 -0.207 0.000 1.080 331 L CA 0.918 55.741 54.840 -0.028 0.000 0.768 331 L CB -0.298 41.823 42.059 0.102 0.000 0.924 331 L HN 0.029 nan 8.230 nan 0.000 0.444 332 L N -0.516 120.415 121.223 -0.488 0.000 2.042 332 L HA -0.212 4.121 4.340 -0.011 0.000 0.210 332 L C 2.408 179.061 176.870 -0.362 0.000 1.076 332 L CA 1.797 56.162 54.840 -0.791 0.000 0.749 332 L CB -0.907 40.502 42.059 -1.083 0.000 0.893 332 L HN 0.367 nan 8.230 nan 0.000 0.432 333 Q N -0.253 119.407 119.800 -0.233 0.000 2.135 333 Q HA -0.145 4.189 4.340 -0.011 0.000 0.204 333 Q C 2.076 178.049 176.000 -0.045 0.000 0.981 333 Q CA 1.628 57.360 55.803 -0.117 0.000 0.856 333 Q CB -0.629 28.060 28.738 -0.082 0.000 0.902 333 Q HN 0.716 nan 8.270 nan 0.000 0.425 334 G N 0.706 109.482 108.800 -0.040 0.000 2.421 334 G HA2 -0.216 3.738 3.960 -0.011 0.000 0.217 334 G HA3 -0.216 3.738 3.960 -0.011 0.000 0.217 334 G C 1.497 176.431 174.900 0.057 0.000 1.143 334 G CA 0.165 45.283 45.100 0.031 0.000 0.784 334 G HN 0.258 nan 8.290 nan 0.000 0.541 335 R N 0.025 120.513 120.500 -0.020 0.000 2.096 335 R HA 0.028 4.362 4.340 -0.011 0.000 0.235 335 R C 2.511 178.890 176.300 0.131 0.000 1.127 335 R CA 0.875 57.034 56.100 0.098 0.000 0.968 335 R CB -0.525 29.771 30.300 -0.006 0.000 0.861 335 R HN 0.340 nan 8.270 nan 0.000 0.440 336 L N -0.318 120.926 121.223 0.035 0.000 2.081 336 L HA -0.224 4.109 4.340 -0.011 0.000 0.212 336 L C 2.335 179.293 176.870 0.146 0.000 1.080 336 L CA 1.340 56.217 54.840 0.061 0.000 0.754 336 L CB -0.513 41.572 42.059 0.044 0.000 0.893 336 L HN 0.155 nan 8.230 nan 0.000 0.433 337 F N 0.065 120.029 119.950 0.024 0.000 2.147 337 F HA -0.115 4.406 4.527 -0.010 0.000 0.291 337 F C 2.828 178.650 175.800 0.037 0.000 1.093 337 F CA 1.409 59.423 58.000 0.024 0.000 1.263 337 F CB -0.535 38.465 39.000 -0.000 0.000 1.036 337 F HN -0.088 nan 8.300 nan 0.000 0.481 338 S N -0.504 115.096 115.700 -0.167 0.000 2.372 338 S HA -0.294 4.169 4.470 -0.011 0.000 0.227 338 S C 2.092 176.478 174.600 -0.357 0.000 1.044 338 S CA 2.099 60.086 58.200 -0.355 0.000 1.050 338 S CB -0.808 62.251 63.200 -0.234 0.000 0.901 338 S HN 0.553 nan 8.310 nan 0.000 0.447 339 Y N 1.234 121.379 120.300 -0.259 0.000 2.133 339 Y HA -0.040 4.504 4.550 -0.011 0.000 0.287 339 Y C 3.123 178.878 175.900 -0.242 0.000 1.134 339 Y CA 1.515 59.491 58.100 -0.208 0.000 1.133 339 Y CB -0.529 37.848 38.460 -0.137 0.000 0.987 339 Y HN 0.232 nan 8.280 nan 0.000 0.502 340 S N -0.453 115.225 115.700 -0.036 0.000 2.423 340 S HA -0.195 4.269 4.470 -0.011 0.000 0.231 340 S C 1.513 175.990 174.600 -0.205 0.000 1.014 340 S CA 1.444 59.601 58.200 -0.073 0.000 0.965 340 S CB -0.390 62.855 63.200 0.074 0.000 0.785 340 S HN 0.517 nan 8.310 nan 0.000 0.495 341 D N 0.953 121.142 120.400 -0.351 0.000 2.117 341 D HA -0.098 4.536 4.640 -0.011 0.000 0.198 341 D C 2.040 178.174 176.300 -0.277 0.000 0.982 341 D CA 1.491 55.244 54.000 -0.412 0.000 0.828 341 D CB -0.289 39.951 40.800 -0.934 0.000 0.967 341 D HN 0.236 nan 8.370 nan 0.000 0.464 342 T N -1.190 113.191 114.554 -0.288 0.000 2.904 342 T HA -0.088 4.256 4.350 -0.011 0.000 0.267 342 T C 1.816 176.397 174.700 -0.198 0.000 1.059 342 T CA 1.184 63.176 62.100 -0.180 0.000 1.137 342 T CB -0.130 68.625 68.868 -0.189 0.000 0.879 342 T HN 0.171 nan 8.240 nan 0.000 0.467 343 Q N 0.187 119.764 119.800 -0.373 0.000 2.084 343 Q HA -0.002 4.331 4.340 -0.011 0.000 0.202 343 Q C 2.572 178.202 176.000 -0.616 0.000 0.978 343 Q CA 1.366 56.788 55.803 -0.636 0.000 0.844 343 Q CB -0.076 27.998 28.738 -1.108 0.000 0.898 343 Q HN 0.421 nan 8.270 nan 0.000 0.426 344 R N -0.594 119.644 120.500 -0.437 0.000 2.103 344 R HA -0.224 4.109 4.340 -0.011 0.000 0.242 344 R C 2.211 178.481 176.300 -0.050 0.000 1.142 344 R CA 1.828 57.863 56.100 -0.109 0.000 0.960 344 R CB -0.375 29.927 30.300 0.003 0.000 0.858 344 R HN 0.414 nan 8.270 nan 0.000 0.439 345 H N 0.447 119.435 119.070 -0.136 0.000 2.284 345 H HA -0.037 4.513 4.556 -0.010 0.000 0.304 345 H C 2.192 177.461 175.328 -0.099 0.000 1.069 345 H CA 1.894 57.885 56.048 -0.095 0.000 1.327 345 H CB -0.020 29.689 29.762 -0.090 0.000 1.387 345 H HN 0.005 nan 8.280 nan 0.000 0.498 346 R N -0.023 120.202 120.500 -0.458 0.000 2.075 346 R HA -0.023 4.311 4.340 -0.011 0.000 0.232 346 R C 1.892 178.001 176.300 -0.318 0.000 1.126 346 R CA 2.081 57.900 56.100 -0.467 0.000 0.963 346 R CB -0.076 30.078 30.300 -0.245 0.000 0.858 346 R HN 0.512 nan 8.270 nan 0.000 0.435 347 I N -0.864 119.546 120.570 -0.267 0.000 2.927 347 I HA 0.298 4.462 4.170 -0.011 0.000 0.268 347 I C 0.750 176.814 176.117 -0.088 0.000 1.153 347 I CA 0.463 61.656 61.300 -0.178 0.000 1.459 347 I CB 0.601 38.499 38.000 -0.171 0.000 1.149 347 I HN 0.408 nan 8.210 nan 0.000 0.443 348 G N 0.792 109.551 108.800 -0.069 0.000 2.375 348 G HA2 -0.030 3.923 3.960 -0.011 0.000 0.663 348 G HA3 -0.030 3.923 3.960 -0.011 0.000 0.663 348 G C -2.669 172.302 174.900 0.118 0.000 1.391 348 G CA -0.875 44.233 45.100 0.015 0.000 0.949 348 G HN -0.238 nan 8.290 nan 0.000 0.646 349 P HA -0.076 nan 4.420 nan 0.000 0.217 349 P C 1.113 178.493 177.300 0.133 0.000 1.148 349 P CA 1.234 64.409 63.100 0.126 0.000 0.828 349 P CB 0.165 31.910 31.700 0.075 0.000 0.783 350 N N -1.432 117.320 118.700 0.087 0.000 2.320 350 N HA 0.037 4.770 4.740 -0.011 0.000 0.237 350 N C 1.083 176.573 175.510 -0.034 0.000 1.129 350 N CA -0.202 52.852 53.050 0.007 0.000 0.854 350 N CB -0.407 38.090 38.487 0.017 0.000 1.083 350 N HN 0.341 nan 8.380 nan 0.000 0.504 351 Y N 0.350 120.614 120.300 -0.060 0.000 2.241 351 Y HA -0.146 4.397 4.550 -0.011 0.000 0.286 351 Y C 1.804 177.643 175.900 -0.102 0.000 1.166 351 Y CA 1.259 59.302 58.100 -0.095 0.000 1.203 351 Y CB -0.251 38.142 38.460 -0.113 0.000 0.977 351 Y HN -0.059 nan 8.280 nan 0.000 0.529 352 Q N 0.897 120.236 119.800 -0.769 0.000 2.437 352 Q HA -0.124 4.209 4.340 -0.011 0.000 0.210 352 Q C 1.834 177.680 176.000 -0.258 0.000 0.972 352 Q CA 1.203 56.676 55.803 -0.550 0.000 0.903 352 Q CB -0.173 28.217 28.738 -0.580 0.000 0.967 352 Q HN 0.775 nan 8.270 nan 0.000 0.486 353 Q N -0.535 119.152 119.800 -0.188 0.000 2.331 353 Q HA 0.084 4.417 4.340 -0.011 0.000 0.203 353 Q C 0.298 176.234 176.000 -0.107 0.000 0.944 353 Q CA 0.029 55.771 55.803 -0.103 0.000 0.892 353 Q CB 0.324 29.038 28.738 -0.039 0.000 0.983 353 Q HN 0.302 nan 8.270 nan 0.000 0.482 354 L N 1.837 122.982 121.223 -0.129 0.000 2.456 354 L HA 0.002 4.335 4.340 -0.011 0.000 0.272 354 L C -1.487 175.292 176.870 -0.151 0.000 1.189 354 L CA -1.336 53.411 54.840 -0.155 0.000 0.846 354 L CB 0.129 42.098 42.059 -0.150 0.000 1.111 354 L HN -0.075 nan 8.230 nan 0.000 0.475 355 P HA -0.233 nan 4.420 nan 0.000 0.216 355 P C 1.521 178.728 177.300 -0.155 0.000 1.154 355 P CA 1.141 64.151 63.100 -0.150 0.000 0.865 355 P CB 0.196 31.800 31.700 -0.159 0.000 0.789 356 I N -0.871 119.576 120.570 -0.204 0.000 2.493 356 I HA -0.135 4.028 4.170 -0.011 0.000 0.254 356 I C 1.348 177.377 176.117 -0.146 0.000 1.160 356 I CA 1.576 62.715 61.300 -0.268 0.000 1.445 356 I CB -0.692 37.041 38.000 -0.445 0.000 1.086 356 I HN -0.108 nan 8.210 nan 0.000 0.433 357 N N -1.026 117.596 118.700 -0.129 0.000 2.356 357 N HA 0.033 4.766 4.740 -0.011 0.000 0.178 357 N C 0.499 175.993 175.510 -0.028 0.000 1.075 357 N CA 0.124 53.112 53.050 -0.103 0.000 0.889 357 N CB -0.312 38.092 38.487 -0.138 0.000 0.999 357 N HN 0.267 nan 8.380 nan 0.000 0.464 358 C N 3.681 122.974 119.300 -0.012 0.000 2.634 358 C HA 0.198 4.652 4.460 -0.011 0.000 0.418 358 C C -1.924 173.136 174.990 0.117 0.000 1.373 358 C CA -1.110 57.905 59.018 -0.005 0.000 1.756 358 C CB -0.131 27.582 27.740 -0.045 0.000 2.589 358 C HN 0.228 nan 8.230 nan 0.000 0.602 359 P HA 0.080 nan 4.420 nan 0.000 0.270 359 P C 0.363 177.772 177.300 0.182 0.000 1.223 359 P CA -0.021 63.180 63.100 0.169 0.000 0.785 359 P CB 0.262 31.998 31.700 0.058 0.000 0.923 360 F N 2.306 122.338 119.950 0.137 0.000 2.128 360 F HA 0.103 4.623 4.527 -0.011 0.000 0.295 360 F C 1.019 176.833 175.800 0.024 0.000 1.100 360 F CA 0.812 58.844 58.000 0.054 0.000 1.260 360 F CB -0.667 38.379 39.000 0.077 0.000 1.009 360 F HN 0.282 nan 8.300 nan 0.000 0.476 361 A N 1.389 124.230 122.820 0.035 0.000 2.531 361 A HA 0.100 4.414 4.320 -0.011 0.000 0.236 361 A C 0.014 177.502 177.584 -0.159 0.000 1.062 361 A CA -0.241 51.734 52.037 -0.104 0.000 0.760 361 A CB -0.232 18.781 19.000 0.022 0.000 0.995 361 A HN 0.557 nan 8.150 nan 0.000 0.501 362 Q N 1.524 121.207 119.800 -0.195 0.000 2.364 362 Q HA 0.357 4.691 4.340 -0.011 0.000 0.267 362 Q C -0.753 175.175 176.000 -0.119 0.000 0.999 362 Q CA 0.378 56.085 55.803 -0.161 0.000 0.886 362 Q CB 0.659 29.302 28.738 -0.159 0.000 1.243 362 Q HN 0.488 nan 8.270 nan 0.000 0.415 363 V N 5.610 125.457 119.914 -0.111 0.000 2.383 363 V HA 0.433 4.547 4.120 -0.011 0.000 0.275 363 V C -0.500 175.523 176.094 -0.118 0.000 1.036 363 V CA -0.625 61.613 62.300 -0.104 0.000 0.889 363 V CB 1.075 32.840 31.823 -0.096 0.000 0.985 363 V HN 0.838 nan 8.190 nan 0.000 0.459 364 N N 5.026 123.651 118.700 -0.126 0.000 2.549 364 N HA 0.426 5.159 4.740 -0.011 0.000 0.281 364 N C -1.064 174.327 175.510 -0.199 0.000 1.084 364 N CA -0.417 52.534 53.050 -0.165 0.000 0.862 364 N CB 2.307 40.704 38.487 -0.151 0.000 1.333 364 N HN 0.916 nan 8.380 nan 0.000 0.523 365 N N -0.194 118.347 118.700 -0.264 0.000 3.439 365 N HA 0.265 4.998 4.740 -0.011 0.000 0.313 365 N C -0.987 174.252 175.510 -0.451 0.000 1.598 365 N CA -0.507 52.374 53.050 -0.281 0.000 0.830 365 N CB 0.511 38.960 38.487 -0.062 0.000 1.849 365 N HN 0.144 nan 8.380 nan 0.000 0.598 366 Y N -0.629 119.653 120.300 -0.029 0.000 2.507 366 Y HA 0.371 4.915 4.550 -0.011 0.000 0.254 366 Y C 0.222 176.119 175.900 -0.006 0.000 1.171 366 Y CA -0.420 57.667 58.100 -0.022 0.000 1.238 366 Y CB 0.256 38.709 38.460 -0.012 0.000 1.148 366 Y HN 0.230 nan 8.280 nan 0.000 0.525 367 Q N 1.032 120.871 119.800 0.066 0.000 2.373 367 Q HA 0.481 4.815 4.340 -0.011 0.000 0.255 367 Q C -0.320 175.690 176.000 0.016 0.000 0.980 367 Q CA 0.097 55.926 55.803 0.043 0.000 0.882 367 Q CB 1.128 29.876 28.738 0.016 0.000 1.249 367 Q HN 0.243 nan 8.270 nan 0.000 0.438 368 R N 0.571 121.086 120.500 0.025 0.000 2.710 368 R HA 0.252 4.585 4.340 -0.011 0.000 0.270 368 R C -1.334 174.975 176.300 0.016 0.000 1.021 368 R CA -0.421 55.688 56.100 0.014 0.000 0.889 368 R CB 1.444 31.758 30.300 0.022 0.000 1.243 368 R HN 0.703 nan 8.270 nan 0.000 0.464 369 D N -0.356 120.049 120.400 0.009 0.000 3.555 369 D HA -0.100 4.534 4.640 -0.011 0.000 0.215 369 D C -0.109 176.203 176.300 0.020 0.000 1.480 369 D CA 1.815 55.823 54.000 0.014 0.000 1.126 369 D CB -1.088 39.724 40.800 0.019 0.000 0.676 369 D HN 0.950 nan 8.370 nan 0.000 0.824 370 G N -0.911 107.905 108.800 0.026 0.000 2.716 370 G HA2 0.386 4.340 3.960 -0.011 0.000 0.686 370 G HA3 0.386 4.340 3.960 -0.011 0.000 0.686 370 G C 0.165 175.085 174.900 0.034 0.000 1.337 370 G CA 0.418 45.538 45.100 0.032 0.000 0.829 370 G HN 1.593 nan 8.290 nan 0.000 0.599 371 A N 2.826 125.670 122.820 0.039 0.000 2.603 371 A HA 0.501 4.814 4.320 -0.011 0.000 0.235 371 A C 1.563 179.179 177.584 0.052 0.000 1.035 371 A CA 1.625 53.687 52.037 0.042 0.000 0.755 371 A CB -0.213 18.811 19.000 0.040 0.000 0.954 371 A HN 2.201 nan 8.150 nan 0.000 0.511 372 M N 1.665 121.302 119.600 0.062 0.000 2.573 372 M HA -0.111 4.362 4.480 -0.011 0.000 0.184 372 M C -2.152 174.216 176.300 0.113 0.000 0.953 372 M CA 0.541 55.898 55.300 0.095 0.000 0.592 372 M CB -2.097 30.562 32.600 0.099 0.000 1.151 372 M HN 0.607 nan 8.290 nan 0.000 0.850 373 P HA 0.116 nan 4.420 nan 0.000 0.225 373 P C 0.841 178.177 177.300 0.060 0.000 1.813 373 P CA -0.126 63.006 63.100 0.053 0.000 1.013 373 P CB -0.474 31.233 31.700 0.013 0.000 1.961 374 F N 2.293 122.228 119.950 -0.024 0.000 2.186 374 F HA -0.068 4.452 4.527 -0.011 0.000 0.299 374 F C 1.514 177.291 175.800 -0.037 0.000 1.090 374 F CA 1.381 59.365 58.000 -0.026 0.000 1.307 374 F CB 0.322 39.308 39.000 -0.024 0.000 1.019 374 F HN -0.039 nan 8.300 nan 0.000 0.489 375 K N 0.700 121.188 120.400 0.147 0.000 2.681 375 K HA 0.068 4.382 4.320 -0.011 0.000 0.211 375 K C -0.076 176.513 176.600 -0.018 0.000 1.075 375 K CA -0.314 56.007 56.287 0.056 0.000 1.141 375 K CB 0.304 32.846 32.500 0.069 0.000 0.896 375 K HN 0.150 nan 8.250 nan 0.000 0.470 376 Q N 2.219 121.995 119.800 -0.040 0.000 2.308 376 Q HA -0.107 4.227 4.340 -0.011 0.000 0.313 376 Q C -0.639 175.321 176.000 -0.067 0.000 1.075 376 Q CA 0.933 56.706 55.803 -0.051 0.000 0.995 376 Q CB 0.401 29.106 28.738 -0.056 0.000 1.107 376 Q HN 0.157 nan 8.270 nan 0.000 0.380 377 Q N 2.338 122.094 119.800 -0.073 0.000 2.296 377 Q HA 0.098 4.431 4.340 -0.011 0.000 0.262 377 Q C 0.840 176.788 176.000 -0.087 0.000 0.981 377 Q CA 0.487 56.234 55.803 -0.093 0.000 0.905 377 Q CB 0.881 29.545 28.738 -0.124 0.000 1.186 377 Q HN 0.888 nan 8.270 nan 0.000 0.399 378 T N -1.987 112.514 114.554 -0.089 0.000 3.043 378 T HA -0.040 4.303 4.350 -0.011 0.000 0.263 378 T C 1.179 175.829 174.700 -0.082 0.000 1.094 378 T CA 0.055 62.108 62.100 -0.079 0.000 1.127 378 T CB 0.234 69.056 68.868 -0.076 0.000 0.905 378 T HN 0.418 nan 8.240 nan 0.000 0.490 379 S N 2.347 117.984 115.700 -0.105 0.000 2.563 379 S HA 0.085 4.548 4.470 -0.011 0.000 0.294 379 S C 1.605 176.147 174.600 -0.097 0.000 1.279 379 S CA 0.108 58.235 58.200 -0.120 0.000 1.069 379 S CB 0.376 63.482 63.200 -0.157 0.000 0.828 379 S HN 0.608 nan 8.310 nan 0.000 0.497 380 S N 3.781 119.427 115.700 -0.091 0.000 2.515 380 S HA -0.013 4.450 4.470 -0.011 0.000 0.231 380 S C 0.516 175.103 174.600 -0.021 0.000 0.987 380 S CA 0.244 58.419 58.200 -0.042 0.000 0.936 380 S CB -0.461 62.721 63.200 -0.030 0.000 0.766 380 S HN 0.595 nan 8.310 nan 0.000 0.528 381 V N 4.581 124.427 119.914 -0.114 0.000 2.341 381 V HA 0.176 4.289 4.120 -0.011 0.000 0.248 381 V C 0.622 176.718 176.094 0.003 0.000 1.107 381 V CA -0.093 62.109 62.300 -0.162 0.000 1.069 381 V CB -0.841 30.811 31.823 -0.285 0.000 1.177 381 V HN 0.690 nan 8.190 nan 0.000 0.492 382 N N 2.997 121.760 118.700 0.105 0.000 2.238 382 N HA 0.112 4.846 4.740 -0.011 0.000 0.222 382 N C -0.416 175.292 175.510 0.331 0.000 1.133 382 N CA -0.435 52.774 53.050 0.265 0.000 0.854 382 N CB 0.124 38.714 38.487 0.172 0.000 1.041 382 N HN 0.648 nan 8.380 nan 0.000 0.510 383 Y N -2.489 117.888 120.300 0.129 0.000 2.512 383 Y HA 0.801 5.344 4.550 -0.011 0.000 0.348 383 Y C -0.744 174.840 175.900 -0.527 0.000 0.990 383 Y CA -1.293 56.719 58.100 -0.148 0.000 1.033 383 Y CB 1.573 40.002 38.460 -0.051 0.000 1.259 383 Y HN -0.136 nan 8.280 nan 0.000 0.461 384 E N 3.759 123.674 120.200 -0.476 0.000 2.290 384 E HA 0.399 4.742 4.350 -0.011 0.000 0.274 384 E C -2.821 173.684 176.600 -0.159 0.000 0.889 384 E CA -1.909 54.182 56.400 -0.516 0.000 0.760 384 E CB 2.310 31.482 29.700 -0.880 0.000 1.206 384 E HN 0.817 nan 8.360 nan 0.000 0.419 385 P HA 0.305 nan 4.420 nan 0.000 0.274 385 P C -0.946 176.385 177.300 0.051 0.000 1.231 385 P CA -0.272 62.802 63.100 -0.043 0.000 0.790 385 P CB 0.807 32.502 31.700 -0.008 0.000 0.951 386 N N -0.875 117.825 118.700 -0.001 0.000 2.647 386 N HA 0.333 5.067 4.740 -0.011 0.000 0.266 386 N C 0.382 175.879 175.510 -0.023 0.000 1.373 386 N CA -1.187 51.900 53.050 0.061 0.000 0.807 386 N CB 1.156 39.569 38.487 -0.123 0.000 1.513 386 N HN 0.338 nan 8.380 nan 0.000 0.505 387 R N -1.259 119.130 120.500 -0.186 0.000 2.313 387 R HA 0.150 4.484 4.340 -0.011 0.000 0.199 387 R C -0.626 175.426 176.300 -0.413 0.000 0.958 387 R CA 0.293 56.182 56.100 -0.353 0.000 1.047 387 R CB -0.528 29.486 30.300 -0.476 0.000 0.955 387 R HN 0.519 nan 8.270 nan 0.000 0.481 388 Y N 1.480 121.780 120.300 -0.000 0.000 2.434 388 Y HA 0.233 4.777 4.550 -0.011 0.000 0.341 388 Y C 1.115 177.017 175.900 0.003 0.000 0.965 388 Y CA -0.907 57.192 58.100 -0.001 0.000 1.205 388 Y CB 1.494 39.946 38.460 -0.012 0.000 1.121 388 Y HN -0.049 nan 8.280 nan 0.000 0.507 389 Q N 1.099 120.964 119.800 0.108 0.000 2.234 389 Q HA -0.193 4.141 4.340 -0.011 0.000 0.206 389 Q C 0.423 176.467 176.000 0.074 0.000 0.980 389 Q CA 1.542 57.387 55.803 0.070 0.000 0.869 389 Q CB 0.196 28.960 28.738 0.043 0.000 0.912 389 Q HN 0.824 nan 8.270 nan 0.000 0.436 390 D N -0.108 120.346 120.400 0.089 0.000 2.349 390 D HA 0.011 4.645 4.640 -0.011 0.000 0.215 390 D C 0.142 176.460 176.300 0.031 0.000 1.016 390 D CA 0.382 54.411 54.000 0.049 0.000 0.870 390 D CB 0.265 41.087 40.800 0.035 0.000 0.917 390 D HN 0.108 nan 8.370 nan 0.000 0.524 391 E N 0.928 121.169 120.200 0.067 0.000 2.314 391 E HA 0.271 4.615 4.350 -0.011 0.000 0.262 391 E C -2.238 174.400 176.600 0.062 0.000 1.093 391 E CA -2.132 54.293 56.400 0.042 0.000 0.908 391 E CB -0.117 29.647 29.700 0.106 0.000 1.091 391 E HN -0.049 nan 8.360 nan 0.000 0.425 392 P HA 0.001 nan 4.420 nan 0.000 0.264 392 P C -0.449 176.951 177.300 0.167 0.000 1.183 392 P CA 0.577 63.691 63.100 0.022 0.000 0.763 392 P CB 0.470 32.093 31.700 -0.129 0.000 0.807 393 K N 2.142 122.604 120.400 0.103 0.000 2.375 393 K HA 0.240 4.553 4.320 -0.011 0.000 0.249 393 K C 0.109 176.758 176.600 0.081 0.000 0.942 393 K CA -0.856 55.491 56.287 0.100 0.000 0.806 393 K CB 1.905 34.447 32.500 0.070 0.000 1.227 393 K HN 0.529 nan 8.250 nan 0.000 0.430 394 Q N 0.161 120.006 119.800 0.075 0.000 2.432 394 Q HA 0.182 4.516 4.340 -0.011 0.000 0.264 394 Q C -0.857 175.190 176.000 0.078 0.000 1.035 394 Q CA 0.370 56.215 55.803 0.070 0.000 0.908 394 Q CB 0.134 28.907 28.738 0.058 0.000 1.280 394 Q HN 0.344 nan 8.270 nan 0.000 0.455 395 T N 3.941 118.562 114.554 0.112 0.000 3.060 395 T HA 0.228 4.571 4.350 -0.011 0.000 0.367 395 T C -2.148 172.647 174.700 0.159 0.000 1.229 395 T CA -1.292 60.904 62.100 0.160 0.000 1.104 395 T CB 1.296 70.327 68.868 0.272 0.000 1.083 395 T HN 0.501 nan 8.240 nan 0.000 0.524 396 P HA -0.224 nan 4.420 nan 0.000 0.218 396 P C 1.587 178.894 177.300 0.011 0.000 1.150 396 P CA 1.008 64.133 63.100 0.042 0.000 0.841 396 P CB 0.215 31.924 31.700 0.016 0.000 0.784 397 E N -1.268 118.908 120.200 -0.040 0.000 2.338 397 E HA -0.205 4.139 4.350 -0.011 0.000 0.197 397 E C 0.959 177.409 176.600 -0.251 0.000 1.007 397 E CA 0.952 57.253 56.400 -0.165 0.000 0.849 397 E CB -0.774 28.778 29.700 -0.247 0.000 0.774 397 E HN 0.345 nan 8.360 nan 0.000 0.506 398 Y N 1.594 121.888 120.300 -0.009 0.000 2.490 398 Y HA 0.105 4.649 4.550 -0.011 0.000 0.281 398 Y C 0.690 176.584 175.900 -0.010 0.000 1.174 398 Y CA 0.215 58.309 58.100 -0.010 0.000 1.295 398 Y CB 0.523 38.980 38.460 -0.004 0.000 1.062 398 Y HN -0.132 nan 8.280 nan 0.000 0.522 399 T N 2.251 116.860 114.554 0.092 0.000 2.829 399 T HA -0.007 4.336 4.350 -0.011 0.000 0.293 399 T C 0.047 174.768 174.700 0.036 0.000 0.970 399 T CA -0.248 61.887 62.100 0.057 0.000 1.168 399 T CB 0.037 68.921 68.868 0.028 0.000 0.911 399 T HN 0.196 nan 8.240 nan 0.000 0.535 400 E N 3.503 123.727 120.200 0.040 0.000 2.502 400 E HA 0.031 4.375 4.350 -0.011 0.000 0.261 400 E C 0.652 177.256 176.600 0.007 0.000 0.974 400 E CA 0.031 56.446 56.400 0.025 0.000 0.936 400 E CB 0.311 30.027 29.700 0.027 0.000 0.926 400 E HN 0.582 nan 8.360 nan 0.000 0.459 401 D N 1.687 122.085 120.400 -0.003 0.000 2.360 401 D HA 0.019 4.652 4.640 -0.011 0.000 0.242 401 D C 0.205 176.496 176.300 -0.014 0.000 1.184 401 D CA -0.453 53.538 54.000 -0.015 0.000 0.930 401 D CB 0.441 41.227 40.800 -0.023 0.000 1.161 401 D HN 0.451 nan 8.370 nan 0.000 0.447 402 T N -1.548 112.993 114.554 -0.021 0.000 2.860 402 T HA 0.246 4.589 4.350 -0.011 0.000 0.299 402 T C 0.035 174.719 174.700 -0.028 0.000 1.045 402 T CA -0.675 61.410 62.100 -0.024 0.000 1.071 402 T CB 1.269 70.121 68.868 -0.028 0.000 0.985 402 T HN 0.350 nan 8.240 nan 0.000 0.537 403 Q N 1.157 120.937 119.800 -0.033 0.000 2.389 403 Q HA 0.467 4.800 4.340 -0.011 0.000 0.277 403 Q C -2.481 173.478 176.000 -0.069 0.000 1.082 403 Q CA -1.807 53.972 55.803 -0.039 0.000 0.810 403 Q CB 1.817 30.540 28.738 -0.025 0.000 1.374 403 Q HN 0.709 nan 8.270 nan 0.000 0.422 404 P HA 0.213 nan 4.420 nan 0.000 0.269 404 P C -0.689 176.418 177.300 -0.322 0.000 1.209 404 P CA -0.113 62.848 63.100 -0.232 0.000 0.776 404 P CB 0.747 32.270 31.700 -0.294 0.000 0.876 405 L N 3.220 124.254 121.223 -0.316 0.000 2.307 405 L HA 0.250 4.584 4.340 -0.011 0.000 0.284 405 L C 0.905 177.583 176.870 -0.320 0.000 1.023 405 L CA -0.629 54.062 54.840 -0.247 0.000 0.810 405 L CB 1.076 43.077 42.059 -0.096 0.000 1.231 405 L HN 0.491 nan 8.230 nan 0.000 0.423 406 H N 1.448 120.539 119.070 0.035 0.000 2.490 406 H HA 0.380 4.929 4.556 -0.011 0.000 0.285 406 H C -0.989 174.356 175.328 0.028 0.000 1.127 406 H CA -0.181 55.886 56.048 0.032 0.000 0.993 406 H CB 0.519 30.303 29.762 0.037 0.000 1.653 406 H HN 0.498 nan 8.280 nan 0.000 0.557 407 D N 0.504 120.966 120.400 0.103 0.000 2.622 407 D HA 0.026 4.660 4.640 -0.011 0.000 0.255 407 D C -0.273 176.059 176.300 0.053 0.000 1.246 407 D CA -0.380 53.666 54.000 0.078 0.000 0.795 407 D CB 1.961 42.806 40.800 0.076 0.000 1.369 407 D HN 0.164 nan 8.370 nan 0.000 0.425 408 D N 0.343 120.768 120.400 0.041 0.000 2.395 408 D HA 0.185 4.818 4.640 -0.011 0.000 0.213 408 D C 0.733 177.046 176.300 0.023 0.000 1.110 408 D CA 0.029 54.048 54.000 0.031 0.000 0.835 408 D CB -0.034 40.779 40.800 0.022 0.000 0.965 408 D HN 0.466 nan 8.370 nan 0.000 0.505 409 I N -2.027 118.558 120.570 0.025 0.000 2.769 409 I HA 0.647 4.811 4.170 -0.011 0.000 0.298 409 I C -1.134 175.008 176.117 0.041 0.000 1.128 409 I CA -1.492 59.801 61.300 -0.012 0.000 1.031 409 I CB 2.003 39.976 38.000 -0.046 0.000 1.235 409 I HN -0.161 nan 8.210 nan 0.000 0.423 410 H N 2.271 121.344 119.070 0.005 0.000 2.567 410 H HA 1.013 5.562 4.556 -0.011 0.000 0.345 410 H C -0.066 175.264 175.328 0.003 0.000 1.169 410 H CA -0.375 55.675 56.048 0.004 0.000 1.227 410 H CB 1.948 31.709 29.762 -0.001 0.000 1.607 410 H HN 1.159 nan 8.280 nan 0.000 0.534 411 G N 0.311 109.182 108.800 0.118 0.000 2.343 411 G HA2 0.141 4.095 3.960 -0.011 0.000 0.289 411 G HA3 0.141 4.095 3.960 -0.011 0.000 0.289 411 G C -1.475 173.456 174.900 0.051 0.000 1.295 411 G CA -1.404 43.727 45.100 0.052 0.000 0.869 411 G HN 0.674 nan 8.290 nan 0.000 0.522 412 R N 0.171 120.690 120.500 0.031 0.000 2.248 412 R HA 0.479 4.813 4.340 -0.011 0.000 0.337 412 R C -0.765 175.548 176.300 0.022 0.000 1.106 412 R CA -0.048 56.069 56.100 0.028 0.000 0.959 412 R CB 0.101 30.415 30.300 0.024 0.000 1.075 412 R HN 0.302 nan 8.270 nan 0.000 0.480 413 L N 2.504 123.743 121.223 0.026 0.000 2.529 413 L HA 0.235 4.568 4.340 -0.011 0.000 0.258 413 L C -0.001 176.883 176.870 0.025 0.000 1.032 413 L CA -0.428 54.426 54.840 0.023 0.000 0.899 413 L CB 1.819 43.893 42.059 0.025 0.000 1.174 413 L HN 0.539 nan 8.230 nan 0.000 0.458 414 E N 3.606 123.819 120.200 0.022 0.000 2.452 414 E HA 0.086 4.430 4.350 -0.011 0.000 0.261 414 E C 0.163 176.776 176.600 0.022 0.000 0.987 414 E CA -0.380 56.034 56.400 0.022 0.000 0.926 414 E CB 0.885 30.596 29.700 0.019 0.000 0.934 414 E HN 0.528 nan 8.360 nan 0.000 0.452 415 I N 1.529 122.113 120.570 0.024 0.000 2.872 415 I HA -0.082 4.082 4.170 -0.011 0.000 0.291 415 I C 0.963 177.093 176.117 0.021 0.000 1.216 415 I CA -0.176 61.137 61.300 0.023 0.000 1.424 415 I CB 0.599 38.614 38.000 0.025 0.000 1.351 415 I HN 0.623 nan 8.210 nan 0.000 0.592 416 E N 4.690 124.901 120.200 0.019 0.000 2.006 416 E HA -0.139 4.204 4.350 -0.011 0.000 0.192 416 E C 0.271 176.886 176.600 0.024 0.000 0.993 416 E CA 1.427 57.838 56.400 0.019 0.000 0.808 416 E CB -0.096 29.613 29.700 0.014 0.000 0.764 416 E HN 0.705 nan 8.360 nan 0.000 0.449 417 K N 2.180 122.597 120.400 0.027 0.000 2.150 417 K HA 0.141 4.454 4.320 -0.011 0.000 0.261 417 K C 0.835 177.466 176.600 0.052 0.000 1.127 417 K CA 0.118 56.430 56.287 0.041 0.000 0.989 417 K CB 0.576 33.102 32.500 0.043 0.000 1.475 417 K HN 0.018 nan 8.250 nan 0.000 0.391 418 T N -1.207 113.368 114.554 0.035 0.000 2.770 418 T HA -0.186 4.157 4.350 -0.011 0.000 0.263 418 T C 1.028 175.733 174.700 0.008 0.000 1.039 418 T CA 0.484 62.592 62.100 0.013 0.000 1.142 418 T CB -0.437 68.419 68.868 -0.019 0.000 0.868 418 T HN 0.692 nan 8.240 nan 0.000 0.435 419 N N 2.118 120.834 118.700 0.025 0.000 2.686 419 N HA -0.173 4.561 4.740 -0.011 0.000 0.261 419 N C 0.026 175.497 175.510 -0.065 0.000 1.001 419 N CA 0.539 53.615 53.050 0.043 0.000 0.764 419 N CB -1.836 36.727 38.487 0.126 0.000 0.898 419 N HN 0.452 nan 8.380 nan 0.000 0.544 420 N N -0.327 118.213 118.700 -0.267 0.000 2.453 420 N HA -0.048 4.686 4.740 -0.011 0.000 0.183 420 N C 0.751 175.836 175.510 -0.709 0.000 1.041 420 N CA 1.244 53.928 53.050 -0.611 0.000 0.900 420 N CB -0.116 37.762 38.487 -1.015 0.000 0.961 420 N HN 0.563 nan 8.380 nan 0.000 0.443 421 F N -1.710 118.280 119.950 0.065 0.000 2.778 421 F HA 0.380 4.901 4.527 -0.011 0.000 0.314 421 F C 2.231 178.087 175.800 0.093 0.000 1.073 421 F CA -0.251 57.791 58.000 0.071 0.000 1.218 421 F CB -0.606 38.431 39.000 0.062 0.000 1.037 421 F HN -0.121 nan 8.300 nan 0.000 0.594 422 G N -0.088 108.858 108.800 0.242 0.000 2.433 422 G HA2 -0.219 3.735 3.960 -0.011 0.000 0.216 422 G HA3 -0.219 3.735 3.960 -0.011 0.000 0.216 422 G C 1.537 176.555 174.900 0.197 0.000 1.186 422 G CA 0.700 45.924 45.100 0.207 0.000 0.779 422 G HN 0.309 nan 8.290 nan 0.000 0.543 423 Q N -0.046 119.856 119.800 0.171 0.000 2.119 423 Q HA 0.005 4.339 4.340 -0.011 0.000 0.201 423 Q C 2.947 179.078 176.000 0.219 0.000 0.972 423 Q CA 1.062 56.975 55.803 0.183 0.000 0.847 423 Q CB -0.227 28.525 28.738 0.024 0.000 0.903 423 Q HN 0.429 nan 8.270 nan 0.000 0.433 424 A N 0.395 123.330 122.820 0.192 0.000 1.948 424 A HA -0.177 4.137 4.320 -0.011 0.000 0.220 424 A C 2.156 179.888 177.584 0.246 0.000 1.177 424 A CA 1.838 54.012 52.037 0.228 0.000 0.636 424 A CB -1.141 17.995 19.000 0.227 0.000 0.815 424 A HN 0.555 nan 8.150 nan 0.000 0.449 425 G N -0.690 108.248 108.800 0.230 0.000 2.414 425 G HA2 -0.191 3.763 3.960 -0.011 0.000 0.215 425 G HA3 -0.191 3.763 3.960 -0.011 0.000 0.215 425 G C 1.403 176.428 174.900 0.209 0.000 1.188 425 G CA 0.922 46.150 45.100 0.214 0.000 0.783 425 G HN 0.635 nan 8.290 nan 0.000 0.537 426 E N -0.092 120.221 120.200 0.189 0.000 2.065 426 E HA -0.163 4.180 4.350 -0.011 0.000 0.201 426 E C 2.737 179.385 176.600 0.080 0.000 1.016 426 E CA 1.393 57.873 56.400 0.134 0.000 0.818 426 E CB -0.290 29.538 29.700 0.214 0.000 0.749 426 E HN 0.257 nan 8.360 nan 0.000 0.453 427 V N 0.646 120.668 119.914 0.181 0.000 2.282 427 V HA -0.310 3.804 4.120 -0.011 0.000 0.249 427 V C 2.051 178.179 176.094 0.057 0.000 1.057 427 V CA 2.200 64.571 62.300 0.119 0.000 1.032 427 V CB -0.629 31.285 31.823 0.152 0.000 0.645 427 V HN 0.353 nan 8.190 nan 0.000 0.447 428 Y N 1.197 121.501 120.300 0.007 0.000 2.128 428 Y HA -0.269 4.274 4.550 -0.011 0.000 0.284 428 Y C 2.665 178.551 175.900 -0.023 0.000 1.154 428 Y CA 1.893 59.991 58.100 -0.003 0.000 1.149 428 Y CB -0.096 38.386 38.460 0.037 0.000 0.976 428 Y HN 0.096 nan 8.280 nan 0.000 0.505 429 R N -0.059 120.427 120.500 -0.023 0.000 2.316 429 R HA -0.024 4.310 4.340 -0.011 0.000 0.202 429 R C 1.952 178.156 176.300 -0.160 0.000 1.029 429 R CA 0.629 56.651 56.100 -0.129 0.000 1.018 429 R CB -0.088 30.206 30.300 -0.011 0.000 0.888 429 R HN 0.373 nan 8.270 nan 0.000 0.471 430 R N -0.313 120.092 120.500 -0.159 0.000 2.246 430 R HA 0.151 4.485 4.340 -0.011 0.000 0.199 430 R C 0.529 176.729 176.300 -0.166 0.000 0.984 430 R CA 0.211 56.203 56.100 -0.179 0.000 1.015 430 R CB 0.182 30.344 30.300 -0.230 0.000 0.930 430 R HN 0.097 nan 8.270 nan 0.000 0.475 431 M N 0.883 120.366 119.600 -0.195 0.000 2.232 431 M HA 0.018 4.492 4.480 -0.011 0.000 0.321 431 M C 0.821 177.016 176.300 -0.175 0.000 1.101 431 M CA 0.162 55.355 55.300 -0.178 0.000 1.181 431 M CB 0.882 33.356 32.600 -0.210 0.000 1.432 431 M HN 0.087 nan 8.290 nan 0.000 0.457 432 T N -2.074 112.406 114.554 -0.124 0.000 2.748 432 T HA 0.075 4.418 4.350 -0.011 0.000 0.304 432 T C 0.817 175.445 174.700 -0.119 0.000 1.041 432 T CA -0.528 61.509 62.100 -0.104 0.000 1.033 432 T CB 0.712 69.539 68.868 -0.068 0.000 0.995 432 T HN 0.761 nan 8.240 nan 0.000 0.536 433 E N -0.020 120.123 120.200 -0.095 0.000 2.204 433 E HA -0.126 4.218 4.350 -0.011 0.000 0.194 433 E C 1.892 178.460 176.600 -0.053 0.000 0.989 433 E CA 0.813 57.163 56.400 -0.083 0.000 0.824 433 E CB 0.049 29.714 29.700 -0.059 0.000 0.756 433 E HN 0.712 nan 8.360 nan 0.000 0.477 434 E N 0.625 120.800 120.200 -0.042 0.000 2.047 434 E HA -0.168 4.176 4.350 -0.011 0.000 0.191 434 E C 1.735 178.329 176.600 -0.011 0.000 0.987 434 E CA 1.099 57.487 56.400 -0.020 0.000 0.799 434 E CB -0.009 29.681 29.700 -0.016 0.000 0.752 434 E HN 0.262 nan 8.360 nan 0.000 0.449 435 E N 0.401 120.586 120.200 -0.025 0.000 2.106 435 E HA -0.192 4.152 4.350 -0.011 0.000 0.192 435 E C 2.126 178.728 176.600 0.004 0.000 0.984 435 E CA 0.921 57.315 56.400 -0.010 0.000 0.806 435 E CB -0.061 29.622 29.700 -0.028 0.000 0.750 435 E HN 0.324 nan 8.360 nan 0.000 0.458 436 Q N 0.014 119.788 119.800 -0.044 0.000 2.119 436 Q HA -0.109 4.224 4.340 -0.011 0.000 0.201 436 Q C 2.202 178.248 176.000 0.076 0.000 0.972 436 Q CA 1.133 56.935 55.803 -0.002 0.000 0.847 436 Q CB -0.051 28.579 28.738 -0.180 0.000 0.903 436 Q HN 0.348 nan 8.270 nan 0.000 0.433 437 M N 0.004 119.623 119.600 0.033 0.000 2.117 437 M HA -0.153 4.320 4.480 -0.011 0.000 0.262 437 M C 2.408 178.736 176.300 0.047 0.000 1.065 437 M CA 1.382 56.704 55.300 0.037 0.000 1.114 437 M CB -0.412 32.200 32.600 0.019 0.000 1.361 437 M HN 0.256 nan 8.290 nan 0.000 0.408 438 A N 0.694 123.544 122.820 0.051 0.000 1.865 438 A HA -0.204 4.110 4.320 -0.011 0.000 0.217 438 A C 2.105 179.747 177.584 0.097 0.000 1.191 438 A CA 1.618 53.697 52.037 0.070 0.000 0.623 438 A CB -1.020 18.021 19.000 0.068 0.000 0.826 438 A HN 0.440 nan 8.150 nan 0.000 0.444 439 L N -0.747 120.542 121.223 0.111 0.000 2.021 439 L HA -0.195 4.138 4.340 -0.011 0.000 0.215 439 L C 2.285 179.187 176.870 0.053 0.000 1.074 439 L CA 2.367 57.285 54.840 0.130 0.000 0.760 439 L CB -0.667 41.492 42.059 0.165 0.000 0.889 439 L HN 0.384 nan 8.230 nan 0.000 0.433 440 L N -0.106 121.135 121.223 0.031 0.000 1.994 440 L HA -0.198 4.136 4.340 -0.011 0.000 0.208 440 L C 2.291 179.146 176.870 -0.025 0.000 1.071 440 L CA 1.786 56.608 54.840 -0.030 0.000 0.745 440 L CB -1.069 40.988 42.059 -0.004 0.000 0.892 440 L HN 0.382 nan 8.230 nan 0.000 0.431 441 N N 0.308 119.018 118.700 0.017 0.000 2.043 441 N HA -0.198 4.535 4.740 -0.011 0.000 0.193 441 N C 1.579 177.116 175.510 0.045 0.000 1.037 441 N CA 1.742 54.808 53.050 0.026 0.000 0.851 441 N CB -0.818 37.695 38.487 0.043 0.000 1.027 441 N HN 0.430 nan 8.380 nan 0.000 0.422 442 N N 1.140 119.901 118.700 0.101 0.000 2.084 442 N HA -0.070 4.663 4.740 -0.011 0.000 0.190 442 N C 2.019 177.572 175.510 0.072 0.000 1.030 442 N CA 0.518 53.686 53.050 0.198 0.000 0.849 442 N CB -0.621 38.090 38.487 0.374 0.000 1.012 442 N HN 0.252 nan 8.380 nan 0.000 0.423 443 L N 0.509 121.677 121.223 -0.091 0.000 1.989 443 L HA -0.156 4.178 4.340 -0.011 0.000 0.211 443 L C 2.299 179.012 176.870 -0.262 0.000 1.071 443 L CA 0.990 55.624 54.840 -0.343 0.000 0.749 443 L CB -0.507 41.313 42.059 -0.397 0.000 0.890 443 L HN -0.013 nan 8.230 nan 0.000 0.431 444 V N 0.104 119.919 119.914 -0.164 0.000 2.295 444 V HA -0.284 3.829 4.120 -0.011 0.000 0.246 444 V C 2.186 178.228 176.094 -0.087 0.000 1.049 444 V CA 1.888 64.109 62.300 -0.132 0.000 1.024 444 V CB -0.679 31.092 31.823 -0.087 0.000 0.648 444 V HN 0.511 nan 8.190 nan 0.000 0.447 445 N N -0.035 118.650 118.700 -0.025 0.000 2.289 445 N HA -0.179 4.554 4.740 -0.011 0.000 0.184 445 N C 1.536 177.079 175.510 0.055 0.000 1.016 445 N CA 1.673 54.738 53.050 0.025 0.000 0.872 445 N CB -0.231 38.296 38.487 0.067 0.000 0.973 445 N HN 0.547 nan 8.380 nan 0.000 0.433 446 D N 0.345 120.777 120.400 0.053 0.000 2.162 446 D HA 0.112 4.746 4.640 -0.011 0.000 0.205 446 D C 1.983 178.266 176.300 -0.029 0.000 0.964 446 D CA 0.263 54.352 54.000 0.148 0.000 0.847 446 D CB 0.133 41.117 40.800 0.306 0.000 0.988 446 D HN 0.087 nan 8.370 nan 0.000 0.480 447 L N 0.306 121.373 121.223 -0.260 0.000 2.376 447 L HA -0.057 4.276 4.340 -0.011 0.000 0.219 447 L C 2.119 178.852 176.870 -0.229 0.000 1.133 447 L CA 0.653 55.235 54.840 -0.429 0.000 0.816 447 L CB -0.207 41.543 42.059 -0.515 0.000 0.933 447 L HN 0.080 nan 8.230 nan 0.000 0.449 448 Q N -0.396 119.327 119.800 -0.128 0.000 2.297 448 Q HA -0.178 4.156 4.340 -0.011 0.000 0.204 448 Q C 1.668 177.638 176.000 -0.050 0.000 0.962 448 Q CA 0.914 56.671 55.803 -0.077 0.000 0.879 448 Q CB 0.110 28.821 28.738 -0.044 0.000 0.947 448 Q HN 0.574 nan 8.270 nan 0.000 0.462 449 Q N -0.292 119.489 119.800 -0.032 0.000 2.360 449 Q HA 0.085 4.419 4.340 -0.011 0.000 0.202 449 Q C -0.473 175.522 176.000 -0.009 0.000 0.915 449 Q CA -0.133 55.671 55.803 0.002 0.000 0.943 449 Q CB 0.916 29.686 28.738 0.053 0.000 1.064 449 Q HN 0.074 nan 8.270 nan 0.000 0.511 450 V N 1.618 121.501 119.914 -0.051 0.000 2.432 450 V HA 0.116 4.230 4.120 -0.011 0.000 0.271 450 V C 0.861 176.948 176.094 -0.012 0.000 1.046 450 V CA 0.099 62.383 62.300 -0.027 0.000 0.945 450 V CB 1.144 32.907 31.823 -0.100 0.000 0.992 450 V HN 0.256 nan 8.190 nan 0.000 0.471 451 R N 2.173 122.689 120.500 0.027 0.000 2.334 451 R HA 0.194 4.527 4.340 -0.011 0.000 0.220 451 R C -0.466 175.699 176.300 -0.223 0.000 0.917 451 R CA 0.051 56.104 56.100 -0.079 0.000 1.073 451 R CB 0.059 30.299 30.300 -0.101 0.000 1.056 451 R HN 0.737 nan 8.270 nan 0.000 0.506 452 H N 0.098 119.157 119.070 -0.019 0.000 2.646 452 H HA 0.048 4.598 4.556 -0.011 0.000 0.328 452 H C 0.608 175.922 175.328 -0.023 0.000 0.998 452 H CA -0.564 55.477 56.048 -0.012 0.000 1.225 452 H CB 1.532 31.297 29.762 0.006 0.000 1.457 452 H HN 0.158 nan 8.280 nan 0.000 0.505 453 E N 2.763 122.987 120.200 0.040 0.000 2.204 453 E HA -0.254 4.090 4.350 -0.011 0.000 0.194 453 E C 1.075 177.686 176.600 0.019 0.000 0.989 453 E CA 0.909 57.310 56.400 0.002 0.000 0.824 453 E CB 0.183 29.868 29.700 -0.025 0.000 0.756 453 E HN 0.536 nan 8.360 nan 0.000 0.477 454 N N 0.275 119.008 118.700 0.055 0.000 2.270 454 N HA -0.091 4.643 4.740 -0.011 0.000 0.181 454 N C 1.413 176.953 175.510 0.051 0.000 1.016 454 N CA 1.661 54.741 53.050 0.050 0.000 0.870 454 N CB 0.006 38.529 38.487 0.062 0.000 0.979 454 N HN 0.210 nan 8.380 nan 0.000 0.431 455 T N 0.804 115.399 114.554 0.069 0.000 2.708 455 T HA -0.075 4.268 4.350 -0.011 0.000 0.266 455 T C 2.122 176.835 174.700 0.021 0.000 1.037 455 T CA 1.052 63.194 62.100 0.071 0.000 1.146 455 T CB -0.323 68.606 68.868 0.102 0.000 0.865 455 T HN -0.011 nan 8.240 nan 0.000 0.435 456 V N 1.631 121.524 119.914 -0.034 0.000 2.252 456 V HA -0.190 3.923 4.120 -0.011 0.000 0.249 456 V C 2.524 178.582 176.094 -0.061 0.000 1.056 456 V CA 1.635 63.870 62.300 -0.109 0.000 1.022 456 V CB -0.772 30.985 31.823 -0.110 0.000 0.641 456 V HN 0.416 nan 8.190 nan 0.000 0.445 457 L N -1.086 120.122 121.223 -0.025 0.000 2.042 457 L HA -0.233 4.100 4.340 -0.011 0.000 0.210 457 L C 2.408 179.285 176.870 0.013 0.000 1.076 457 L CA 1.603 56.438 54.840 -0.009 0.000 0.749 457 L CB -0.341 41.717 42.059 -0.001 0.000 0.893 457 L HN 0.324 nan 8.230 nan 0.000 0.432 458 L N -1.153 120.087 121.223 0.029 0.000 2.056 458 L HA -0.194 4.140 4.340 -0.011 0.000 0.207 458 L C 2.816 179.718 176.870 0.054 0.000 1.078 458 L CA 1.095 55.963 54.840 0.047 0.000 0.749 458 L CB -0.597 41.502 42.059 0.067 0.000 0.901 458 L HN 0.251 nan 8.230 nan 0.000 0.433 459 A N 0.498 123.357 122.820 0.065 0.000 1.873 459 A HA -0.267 4.047 4.320 -0.011 0.000 0.218 459 A C 2.186 179.862 177.584 0.153 0.000 1.193 459 A CA 2.023 54.116 52.037 0.092 0.000 0.629 459 A CB -0.868 18.092 19.000 -0.065 0.000 0.826 459 A HN 0.377 nan 8.150 nan 0.000 0.447 460 I N -0.695 119.953 120.570 0.130 0.000 2.163 460 I HA -0.357 3.806 4.170 -0.011 0.000 0.243 460 I C 2.596 178.808 176.117 0.157 0.000 1.085 460 I CA 1.401 62.800 61.300 0.165 0.000 1.347 460 I CB -0.506 37.531 38.000 0.062 0.000 1.044 460 I HN 0.421 nan 8.210 nan 0.000 0.408 461 C N 0.704 120.040 119.300 0.060 0.000 2.429 461 C HA -0.142 4.312 4.460 -0.011 0.000 0.277 461 C C 2.642 177.610 174.990 -0.038 0.000 1.262 461 C CA 0.871 59.891 59.018 0.004 0.000 1.733 461 C CB -1.424 26.288 27.740 -0.045 0.000 2.010 461 C HN 0.554 nan 8.230 nan 0.000 0.483 462 N N 0.575 119.238 118.700 -0.061 0.000 2.106 462 N HA -0.055 4.678 4.740 -0.011 0.000 0.188 462 N C 1.468 176.926 175.510 -0.086 0.000 1.029 462 N CA 1.386 54.362 53.050 -0.124 0.000 0.848 462 N CB -0.645 37.837 38.487 -0.008 0.000 1.007 462 N HN 0.514 nan 8.380 nan 0.000 0.423 463 F N -0.091 119.924 119.950 0.108 0.000 2.216 463 F HA -0.157 4.363 4.527 -0.011 0.000 0.300 463 F C 2.357 178.148 175.800 -0.015 0.000 1.085 463 F CA 0.679 58.710 58.000 0.052 0.000 1.326 463 F CB -0.434 38.571 39.000 0.007 0.000 1.027 463 F HN 0.059 nan 8.300 nan 0.000 0.497 464 Y N 1.221 121.557 120.300 0.060 0.000 2.145 464 Y HA -0.230 4.314 4.550 -0.011 0.000 0.286 464 Y C 2.521 178.378 175.900 -0.072 0.000 1.145 464 Y CA 1.563 59.652 58.100 -0.018 0.000 1.148 464 Y CB -0.266 38.172 38.460 -0.036 0.000 0.981 464 Y HN -0.155 nan 8.280 nan 0.000 0.507 465 R N -0.088 120.436 120.500 0.041 0.000 2.127 465 R HA -0.189 4.145 4.340 -0.011 0.000 0.238 465 R C 2.398 178.672 176.300 -0.043 0.000 1.134 465 R CA 1.000 57.013 56.100 -0.145 0.000 0.975 465 R CB -0.563 29.294 30.300 -0.738 0.000 0.865 465 R HN 0.447 nan 8.270 nan 0.000 0.447 466 A N 0.909 123.753 122.820 0.041 0.000 1.840 466 A HA -0.123 4.191 4.320 -0.011 0.000 0.214 466 A C 0.509 178.128 177.584 0.058 0.000 1.198 466 A CA 1.249 53.379 52.037 0.154 0.000 0.608 466 A CB 0.023 19.165 19.000 0.237 0.000 0.839 466 A HN 0.296 nan 8.150 nan 0.000 0.443 467 D N -3.279 117.092 120.400 -0.048 0.000 2.736 467 D HA 0.601 5.235 4.640 -0.011 0.000 0.243 467 D C 0.492 176.598 176.300 -0.322 0.000 1.304 467 D CA 0.251 54.178 54.000 -0.123 0.000 0.934 467 D CB 1.548 42.298 40.800 -0.082 0.000 1.382 467 D HN 0.180 nan 8.370 nan 0.000 0.571 468 A N 2.662 125.201 122.820 -0.469 0.000 1.940 468 A HA -0.159 4.155 4.320 -0.011 0.000 0.219 468 A C 2.172 179.469 177.584 -0.478 0.000 1.176 468 A CA 2.071 53.555 52.037 -0.922 0.000 0.631 468 A CB -0.727 17.840 19.000 -0.722 0.000 0.814 468 A HN 0.615 nan 8.150 nan 0.000 0.446 469 S N -0.262 115.312 115.700 -0.209 0.000 2.356 469 S HA -0.166 4.298 4.470 -0.011 0.000 0.223 469 S C 1.936 176.489 174.600 -0.077 0.000 1.032 469 S CA 1.502 59.658 58.200 -0.073 0.000 1.005 469 S CB -0.665 62.551 63.200 0.027 0.000 0.867 469 S HN 0.568 nan 8.310 nan 0.000 0.449 470 L N 2.649 123.766 121.223 -0.176 0.000 2.042 470 L HA 0.151 4.484 4.340 -0.011 0.000 0.210 470 L C 2.447 179.218 176.870 -0.165 0.000 1.076 470 L CA 2.101 56.766 54.840 -0.292 0.000 0.749 470 L CB -1.469 40.100 42.059 -0.817 0.000 0.893 470 L HN 0.405 nan 8.230 nan 0.000 0.432 471 G N -1.071 107.661 108.800 -0.113 0.000 2.514 471 G HA2 -0.350 3.604 3.960 -0.011 0.000 0.217 471 G HA3 -0.350 3.604 3.960 -0.011 0.000 0.217 471 G C 1.508 176.486 174.900 0.130 0.000 1.198 471 G CA 0.909 46.064 45.100 0.093 0.000 0.780 471 G HN 0.496 nan 8.290 nan 0.000 0.565 472 E N 0.110 120.386 120.200 0.126 0.000 2.110 472 E HA -0.081 4.262 4.350 -0.011 0.000 0.193 472 E C 2.567 179.191 176.600 0.039 0.000 0.988 472 E CA 1.064 57.532 56.400 0.113 0.000 0.804 472 E CB -0.007 29.761 29.700 0.114 0.000 0.745 472 E HN 0.393 nan 8.360 nan 0.000 0.458 473 K N 0.044 120.448 120.400 0.007 0.000 2.063 473 K HA -0.161 4.153 4.320 -0.011 0.000 0.208 473 K C 2.184 178.766 176.600 -0.030 0.000 1.048 473 K CA 1.035 57.315 56.287 -0.010 0.000 0.928 473 K CB -0.160 32.332 32.500 -0.013 0.000 0.713 473 K HN 0.161 nan 8.250 nan 0.000 0.442 474 L N 0.500 121.693 121.223 -0.050 0.000 2.017 474 L HA -0.224 4.109 4.340 -0.011 0.000 0.208 474 L C 2.704 179.547 176.870 -0.045 0.000 1.073 474 L CA 1.105 55.901 54.840 -0.074 0.000 0.745 474 L CB -0.435 41.568 42.059 -0.094 0.000 0.894 474 L HN 0.204 nan 8.230 nan 0.000 0.432 475 S N -0.310 115.385 115.700 -0.009 0.000 2.353 475 S HA -0.254 4.210 4.470 -0.011 0.000 0.222 475 S C 1.847 176.437 174.600 -0.017 0.000 1.035 475 S CA 1.821 60.017 58.200 -0.007 0.000 1.025 475 S CB -0.160 63.053 63.200 0.022 0.000 0.902 475 S HN 0.428 nan 8.310 nan 0.000 0.440 476 E N 0.612 120.807 120.200 -0.008 0.000 2.070 476 E HA -0.147 4.197 4.350 -0.011 0.000 0.197 476 E C 2.278 178.865 176.600 -0.022 0.000 1.004 476 E CA 1.278 57.671 56.400 -0.011 0.000 0.805 476 E CB -0.323 29.375 29.700 -0.004 0.000 0.744 476 E HN 0.631 nan 8.360 nan 0.000 0.451 477 A N 0.284 123.087 122.820 -0.030 0.000 2.119 477 A HA -0.084 4.230 4.320 -0.011 0.000 0.217 477 A C 1.913 179.470 177.584 -0.045 0.000 1.153 477 A CA 0.702 52.717 52.037 -0.036 0.000 0.692 477 A CB -0.039 18.935 19.000 -0.042 0.000 0.799 477 A HN 0.092 nan 8.150 nan 0.000 0.458 478 L N -0.001 121.190 121.223 -0.052 0.000 2.202 478 L HA 0.105 4.439 4.340 -0.011 0.000 0.205 478 L C -0.089 176.748 176.870 -0.055 0.000 1.083 478 L CA 0.966 55.768 54.840 -0.063 0.000 0.790 478 L CB -0.712 41.299 42.059 -0.081 0.000 0.942 478 L HN 0.635 nan 8.230 nan 0.000 0.452 479 N N -0.820 117.853 118.700 -0.045 0.000 2.443 479 N HA 0.440 5.173 4.740 -0.011 0.000 0.269 479 N C -1.183 174.302 175.510 -0.040 0.000 0.985 479 N CA -0.439 52.587 53.050 -0.040 0.000 0.921 479 N CB 1.608 40.076 38.487 -0.031 0.000 1.195 479 N HN -0.218 nan 8.380 nan 0.000 0.492 480 V N 1.010 120.900 119.914 -0.041 0.000 2.398 480 V HA 0.239 4.353 4.120 -0.011 0.000 0.282 480 V C -0.394 175.676 176.094 -0.040 0.000 1.014 480 V CA -1.043 61.230 62.300 -0.045 0.000 0.838 480 V CB 0.488 32.281 31.823 -0.050 0.000 1.018 480 V HN 0.860 nan 8.190 nan 0.000 0.432 481 D N 3.776 124.152 120.400 -0.041 0.000 2.390 481 D HA 0.197 4.830 4.640 -0.011 0.000 0.236 481 D C 0.417 176.683 176.300 -0.055 0.000 1.189 481 D CA -0.086 53.891 54.000 -0.039 0.000 0.887 481 D CB 0.941 41.720 40.800 -0.035 0.000 1.198 481 D HN 0.507 nan 8.370 nan 0.000 0.444 482 I N -3.009 117.524 120.570 -0.062 0.000 3.569 482 I HA 0.360 4.524 4.170 -0.011 0.000 0.334 482 I C 0.799 176.845 176.117 -0.119 0.000 1.570 482 I CA -0.725 60.515 61.300 -0.101 0.000 1.082 482 I CB 0.483 38.399 38.000 -0.140 0.000 1.323 482 I HN 0.149 nan 8.210 nan 0.000 0.489 483 K N 1.918 122.268 120.400 -0.083 0.000 2.076 483 K HA 0.140 4.453 4.320 -0.011 0.000 0.204 483 K C -0.230 176.342 176.600 -0.047 0.000 1.051 483 K CA 1.413 57.661 56.287 -0.065 0.000 0.949 483 K CB -1.446 31.026 32.500 -0.047 0.000 0.726 483 K HN 0.485 nan 8.250 nan 0.000 0.443 484 P HA 0.189 nan 4.420 nan 0.000 0.200 484 P C -0.080 177.250 177.300 0.050 0.000 1.072 484 P CA 0.493 63.532 63.100 -0.101 0.000 0.721 484 P CB 0.258 31.761 31.700 -0.329 0.000 0.730 485 F N 0.000 119.911 119.950 -0.065 0.000 2.286 485 F HA 0.000 4.520 4.527 -0.011 0.000 0.279 485 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 485 F CB 0.000 38.963 39.000 -0.061 0.000 1.145 485 F HN 0.000 nan 8.300 nan 0.000 0.574