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 1on3_1_C DATA FIRST_RESID 9 DATA SEQUENCE LASTMEGRVE QLAEQRQVIE AGGGERRVEK QHSQGKQTAR ERLNNLLDPH DATA SEQUENCE SFDEVGAFRK HRTTLFGMDK AVVPADGVVT GRGTILGRPV HAASQDFTVM DATA SEQUENCE GGSAGETQST KVVETMEQAL LTGTPFLFFY DSGGARIQEG IDSLSGYGKM DATA SEQUENCE FFANVKLSGV VPQIAIIAGP CAGGASYSPA LTDFIIMTKK AHMFITGPQV DATA SEQUENCE IKSVTGEDVT ADELGGAEAH MAISGNIHFV AEDDDAAELI AKKLLSFLPQ DATA SEQUENCE NNTEEASFVN PNNDVSPNTE LRDIVPIDGK KGYDVRDVIA KIVDWGDYLE DATA SEQUENCE VKAGYATNLV TAFARVNGRS VGIVANQPSV MSGCLDINAS DKAAEFVNFC DATA SEQUENCE DSFNIPLVQL VDVPGFLPGV QQEYGGIIRH GAKMLYAYSE ATVPKITVVL DATA SEQUENCE RKAYGGSYLA MCNRDLGADA VYAWPSAEIA VMGAEGAANV IFRKEXXXXX DATA SEQUENCE XPDAMRAEKI EEYQNAFNTP YVAAARGQVD DVIDPADTRR KIASALEMYA DATA SEQUENCE TKRQTRPAKK HGNFPC 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.858 176.870 -0.020 0.000 1.165 9 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 9 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 10 A N 1.327 124.136 122.820 -0.019 0.000 2.454 10 A HA 0.309 4.629 4.320 -0.001 0.000 0.256 10 A C 1.132 178.708 177.584 -0.013 0.000 1.132 10 A CA 0.812 52.841 52.037 -0.013 0.000 0.810 10 A CB 0.115 19.108 19.000 -0.012 0.000 1.083 10 A HN 0.791 nan 8.150 nan 0.000 0.516 11 S N -1.269 114.425 115.700 -0.010 0.000 2.486 11 S HA 0.125 4.595 4.470 -0.001 0.000 0.220 11 S C 0.885 175.479 174.600 -0.010 0.000 1.011 11 S CA 0.857 59.051 58.200 -0.010 0.000 0.921 11 S CB -0.188 63.007 63.200 -0.007 0.000 0.785 11 S HN 1.153 nan 8.310 nan 0.000 0.517 12 T N -1.703 112.845 114.554 -0.009 0.000 2.888 12 T HA 0.571 4.921 4.350 -0.001 0.000 0.288 12 T C 0.705 175.398 174.700 -0.010 0.000 1.063 12 T CA -0.744 61.351 62.100 -0.009 0.000 1.010 12 T CB 1.239 70.103 68.868 -0.006 0.000 1.214 12 T HN -0.117 nan 8.240 nan 0.000 0.533 13 M N 0.672 120.266 119.600 -0.010 0.000 2.099 13 M HA 0.103 4.582 4.480 -0.001 0.000 0.262 13 M C 1.949 178.244 176.300 -0.008 0.000 1.067 13 M CA 1.863 57.156 55.300 -0.011 0.000 1.124 13 M CB -1.123 31.471 32.600 -0.010 0.000 1.353 13 M HN 0.818 nan 8.290 nan 0.000 0.410 14 E N -0.269 119.928 120.200 -0.005 0.000 2.097 14 E HA -0.125 4.225 4.350 -0.001 0.000 0.196 14 E C 1.956 178.555 176.600 -0.002 0.000 1.000 14 E CA 1.699 58.097 56.400 -0.003 0.000 0.804 14 E CB -0.965 28.734 29.700 -0.002 0.000 0.740 14 E HN 0.684 nan 8.360 nan 0.000 0.454 15 G N 0.024 108.822 108.800 -0.004 0.000 2.422 15 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.218 15 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.218 15 G C 1.485 176.382 174.900 -0.005 0.000 1.140 15 G CA 0.437 45.535 45.100 -0.003 0.000 0.775 15 G HN 0.115 nan 8.290 nan 0.000 0.545 16 R N -0.330 120.164 120.500 -0.011 0.000 2.148 16 R HA 0.072 4.411 4.340 -0.001 0.000 0.223 16 R C 2.519 178.811 176.300 -0.015 0.000 1.088 16 R CA 0.550 56.640 56.100 -0.018 0.000 0.985 16 R CB -0.223 30.062 30.300 -0.026 0.000 0.880 16 R HN 0.292 nan 8.270 nan 0.000 0.451 17 V N 1.501 121.411 119.914 -0.007 0.000 2.427 17 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 17 V C 1.923 178.024 176.094 0.011 0.000 1.051 17 V CA 1.716 64.017 62.300 0.001 0.000 1.048 17 V CB -0.298 31.527 31.823 0.003 0.000 0.666 17 V HN 0.353 nan 8.190 nan 0.000 0.456 18 E N -0.193 120.013 120.200 0.010 0.000 2.072 18 E HA -0.283 4.067 4.350 -0.001 0.000 0.191 18 E C 2.202 178.815 176.600 0.021 0.000 0.985 18 E CA 1.217 57.627 56.400 0.016 0.000 0.801 18 E CB -0.161 29.546 29.700 0.012 0.000 0.750 18 E HN 0.646 nan 8.360 nan 0.000 0.452 19 Q N 0.986 120.793 119.800 0.012 0.000 2.096 19 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 19 Q C 2.348 178.364 176.000 0.027 0.000 0.982 19 Q CA 1.077 56.888 55.803 0.013 0.000 0.850 19 Q CB -0.065 28.671 28.738 -0.004 0.000 0.901 19 Q HN 0.217 nan 8.270 nan 0.000 0.422 20 L N 0.694 121.927 121.223 0.017 0.000 2.042 20 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 20 L C 2.209 179.152 176.870 0.120 0.000 1.076 20 L CA 2.315 57.178 54.840 0.039 0.000 0.749 20 L CB -0.947 41.118 42.059 0.010 0.000 0.893 20 L HN 0.267 nan 8.230 nan 0.000 0.432 21 A N -0.675 122.194 122.820 0.082 0.000 1.877 21 A HA -0.243 4.077 4.320 -0.001 0.000 0.216 21 A C 2.155 179.790 177.584 0.085 0.000 1.186 21 A CA 1.894 53.981 52.037 0.083 0.000 0.620 21 A CB -0.712 18.320 19.000 0.053 0.000 0.822 21 A HN 0.623 nan 8.150 nan 0.000 0.443 22 E N -0.604 119.638 120.200 0.070 0.000 2.077 22 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 22 E C 2.321 178.974 176.600 0.088 0.000 0.989 22 E CA 1.252 57.690 56.400 0.063 0.000 0.800 22 E CB -0.148 29.580 29.700 0.047 0.000 0.746 22 E HN 0.522 nan 8.360 nan 0.000 0.452 23 Q N 0.359 120.237 119.800 0.130 0.000 2.084 23 Q HA -0.145 4.195 4.340 -0.001 0.000 0.202 23 Q C 2.132 178.277 176.000 0.243 0.000 0.978 23 Q CA 1.138 57.065 55.803 0.208 0.000 0.844 23 Q CB -0.308 28.585 28.738 0.259 0.000 0.898 23 Q HN 0.223 nan 8.270 nan 0.000 0.426 24 R N 0.660 121.313 120.500 0.255 0.000 2.092 24 R HA -0.122 4.218 4.340 -0.001 0.000 0.231 24 R C 2.134 178.427 176.300 -0.012 0.000 1.119 24 R CA 1.200 57.334 56.100 0.057 0.000 0.970 24 R CB 0.102 30.468 30.300 0.111 0.000 0.864 24 R HN 0.333 nan 8.270 nan 0.000 0.440 25 Q N -0.365 119.456 119.800 0.035 0.000 2.124 25 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 25 Q C 2.120 178.123 176.000 0.005 0.000 0.977 25 Q CA 1.641 57.453 55.803 0.016 0.000 0.850 25 Q CB 0.084 28.839 28.738 0.028 0.000 0.901 25 Q HN 0.210 nan 8.270 nan 0.000 0.429 26 V N 1.016 120.942 119.914 0.020 0.000 2.343 26 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 26 V C 2.181 178.268 176.094 -0.011 0.000 1.051 26 V CA 1.238 63.547 62.300 0.016 0.000 1.036 26 V CB -0.419 31.428 31.823 0.040 0.000 0.654 26 V HN 0.373 nan 8.190 nan 0.000 0.451 27 I N 0.276 120.820 120.570 -0.045 0.000 2.163 27 I HA -0.235 3.935 4.170 -0.001 0.000 0.243 27 I C 2.481 178.549 176.117 -0.082 0.000 1.085 27 I CA 1.779 63.020 61.300 -0.099 0.000 1.347 27 I CB -1.222 36.618 38.000 -0.268 0.000 1.044 27 I HN 0.467 nan 8.210 nan 0.000 0.408 28 E N 0.707 120.860 120.200 -0.079 0.000 2.338 28 E HA -0.111 4.239 4.350 -0.001 0.000 0.197 28 E C 2.061 178.640 176.600 -0.035 0.000 1.007 28 E CA 0.895 57.264 56.400 -0.052 0.000 0.849 28 E CB -0.076 29.601 29.700 -0.038 0.000 0.774 28 E HN 0.470 nan 8.360 nan 0.000 0.506 29 A N 1.051 123.854 122.820 -0.028 0.000 2.167 29 A HA 0.182 4.502 4.320 -0.001 0.000 0.214 29 A C 1.558 179.125 177.584 -0.028 0.000 1.151 29 A CA 0.923 52.947 52.037 -0.022 0.000 0.735 29 A CB -0.628 18.365 19.000 -0.011 0.000 0.802 29 A HN 0.324 nan 8.150 nan 0.000 0.467 30 G N -0.773 108.009 108.800 -0.031 0.000 2.611 30 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.301 30 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.301 30 G C 1.247 176.130 174.900 -0.028 0.000 1.233 30 G CA 0.353 45.434 45.100 -0.031 0.000 0.993 30 G HN 1.354 nan 8.290 nan 0.000 0.553 31 G N 0.661 109.441 108.800 -0.033 0.000 2.776 31 G HA2 0.541 4.501 3.960 -0.001 0.000 0.209 31 G HA3 0.541 4.501 3.960 -0.001 0.000 0.209 31 G C 1.319 176.205 174.900 -0.025 0.000 1.145 31 G CA 1.575 46.655 45.100 -0.034 0.000 0.791 31 G HN 2.557 nan 8.290 nan 0.000 0.530 32 G N -0.729 108.058 108.800 -0.022 0.000 2.629 32 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.686 32 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.686 32 G C 0.349 175.238 174.900 -0.019 0.000 1.232 32 G CA 0.012 45.103 45.100 -0.015 0.000 0.803 32 G HN -0.013 nan 8.290 nan 0.000 0.638 33 E N 0.071 120.265 120.200 -0.011 0.000 2.070 33 E HA -0.198 4.152 4.350 -0.001 0.000 0.197 33 E C 2.557 179.152 176.600 -0.009 0.000 1.004 33 E CA 1.755 58.150 56.400 -0.008 0.000 0.805 33 E CB -0.171 29.532 29.700 0.004 0.000 0.744 33 E HN 0.622 nan 8.360 nan 0.000 0.451 34 R N 0.710 121.208 120.500 -0.002 0.000 2.083 34 R HA -0.131 4.208 4.340 -0.001 0.000 0.237 34 R C 2.305 178.606 176.300 0.000 0.000 1.137 34 R CA 1.682 57.784 56.100 0.003 0.000 0.951 34 R CB -0.124 30.179 30.300 0.006 0.000 0.851 34 R HN 0.042 nan 8.270 nan 0.000 0.434 35 R N -0.125 120.372 120.500 -0.005 0.000 2.115 35 R HA -0.044 4.295 4.340 -0.001 0.000 0.230 35 R C 2.270 178.557 176.300 -0.022 0.000 1.111 35 R CA 1.198 57.299 56.100 0.003 0.000 0.976 35 R CB -0.084 30.215 30.300 -0.002 0.000 0.870 35 R HN 0.135 nan 8.270 nan 0.000 0.445 36 V N 1.209 121.082 119.914 -0.068 0.000 2.453 36 V HA -0.186 3.934 4.120 -0.001 0.000 0.247 36 V C 1.885 177.843 176.094 -0.226 0.000 1.048 36 V CA 1.692 63.883 62.300 -0.182 0.000 1.049 36 V CB -0.286 31.433 31.823 -0.172 0.000 0.672 36 V HN 0.333 nan 8.190 nan 0.000 0.457 37 E N 0.029 120.186 120.200 -0.072 0.000 2.106 37 E HA -0.260 4.090 4.350 -0.001 0.000 0.192 37 E C 2.212 178.826 176.600 0.024 0.000 0.984 37 E CA 1.202 57.610 56.400 0.013 0.000 0.806 37 E CB -0.117 29.605 29.700 0.037 0.000 0.750 37 E HN 0.519 nan 8.360 nan 0.000 0.458 38 K N 1.139 121.545 120.400 0.010 0.000 2.057 38 K HA -0.256 4.064 4.320 -0.001 0.000 0.206 38 K C 2.304 178.920 176.600 0.027 0.000 1.050 38 K CA 1.479 57.785 56.287 0.032 0.000 0.935 38 K CB 0.057 32.586 32.500 0.048 0.000 0.715 38 K HN -0.080 nan 8.250 nan 0.000 0.439 39 Q N 0.323 120.119 119.800 -0.008 0.000 2.030 39 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 39 Q C 1.650 177.664 176.000 0.024 0.000 0.986 39 Q CA 2.182 57.971 55.803 -0.024 0.000 0.843 39 Q CB -0.269 28.421 28.738 -0.081 0.000 0.904 39 Q HN 0.597 nan 8.270 nan 0.000 0.420 40 H N -0.855 118.217 119.070 0.004 0.000 2.353 40 H HA -0.088 4.468 4.556 -0.001 0.000 0.300 40 H C 2.263 177.588 175.328 -0.005 0.000 1.090 40 H CA 1.127 57.172 56.048 -0.006 0.000 1.327 40 H CB 0.027 29.786 29.762 -0.006 0.000 1.383 40 H HN 0.500 nan 8.280 nan 0.000 0.508 41 S N 0.776 116.553 115.700 0.128 0.000 2.419 41 S HA -0.187 4.282 4.470 -0.001 0.000 0.233 41 S C 1.693 176.321 174.600 0.046 0.000 1.016 41 S CA 1.053 59.295 58.200 0.070 0.000 0.974 41 S CB -0.107 63.124 63.200 0.053 0.000 0.786 41 S HN 0.497 nan 8.310 nan 0.000 0.492 42 Q N 0.665 120.489 119.800 0.040 0.000 2.415 42 Q HA 0.298 4.637 4.340 -0.001 0.000 0.206 42 Q C 1.073 177.084 176.000 0.019 0.000 0.946 42 Q CA 0.190 56.004 55.803 0.017 0.000 0.951 42 Q CB -0.078 28.652 28.738 -0.012 0.000 1.026 42 Q HN 0.795 nan 8.270 nan 0.000 0.510 43 G N 1.768 110.591 108.800 0.037 0.000 2.198 43 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.257 43 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.257 43 G C -0.372 174.547 174.900 0.031 0.000 1.042 43 G CA 0.121 45.239 45.100 0.029 0.000 0.791 43 G HN 0.223 nan 8.290 nan 0.000 0.502 44 K N -0.165 120.268 120.400 0.054 0.000 2.259 44 K HA 0.554 4.873 4.320 -0.001 0.000 0.252 44 K C 0.451 177.117 176.600 0.111 0.000 0.936 44 K CA -0.753 55.560 56.287 0.043 0.000 0.810 44 K CB 1.688 34.185 32.500 -0.004 0.000 1.143 44 K HN 0.330 nan 8.250 nan 0.000 0.427 45 Q N 0.681 120.514 119.800 0.055 0.000 2.256 45 Q HA 0.174 4.514 4.340 -0.001 0.000 0.232 45 Q C 0.163 176.167 176.000 0.007 0.000 0.965 45 Q CA -0.522 55.324 55.803 0.072 0.000 0.908 45 Q CB 1.039 29.755 28.738 -0.038 0.000 1.209 45 Q HN 0.690 nan 8.270 nan 0.000 0.489 46 T N -2.460 112.091 114.554 -0.004 0.000 2.816 46 T HA 0.371 4.721 4.350 -0.001 0.000 0.282 46 T C 1.091 175.715 174.700 -0.127 0.000 0.993 46 T CA -0.207 61.849 62.100 -0.074 0.000 0.994 46 T CB 0.977 69.795 68.868 -0.083 0.000 1.025 46 T HN 0.649 nan 8.240 nan 0.000 0.529 47 A N 0.966 123.720 122.820 -0.109 0.000 1.908 47 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 47 A C 2.544 179.984 177.584 -0.239 0.000 1.181 47 A CA 1.431 53.373 52.037 -0.160 0.000 0.627 47 A CB -0.754 18.207 19.000 -0.066 0.000 0.818 47 A HN 0.893 nan 8.150 nan 0.000 0.445 48 R N -0.754 119.642 120.500 -0.174 0.000 2.153 48 R HA -0.035 4.304 4.340 -0.001 0.000 0.218 48 R C 2.015 178.189 176.300 -0.211 0.000 1.072 48 R CA 1.221 57.206 56.100 -0.191 0.000 0.990 48 R CB -0.170 30.067 30.300 -0.105 0.000 0.889 48 R HN 0.679 nan 8.270 nan 0.000 0.452 49 E N 0.314 120.410 120.200 -0.174 0.000 2.107 49 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 49 E C 1.998 178.449 176.600 -0.248 0.000 0.982 49 E CA 0.839 57.146 56.400 -0.154 0.000 0.809 49 E CB 0.116 29.775 29.700 -0.068 0.000 0.756 49 E HN 0.227 nan 8.360 nan 0.000 0.459 50 R N 0.445 120.709 120.500 -0.393 0.000 2.073 50 R HA -0.115 4.225 4.340 -0.001 0.000 0.234 50 R C 2.427 178.382 176.300 -0.574 0.000 1.134 50 R CA 1.081 56.778 56.100 -0.671 0.000 0.952 50 R CB -0.316 29.173 30.300 -1.352 0.000 0.850 50 R HN 0.162 nan 8.270 nan 0.000 0.433 51 L N 0.408 121.321 121.223 -0.517 0.000 2.056 51 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 51 L C 2.185 178.875 176.870 -0.301 0.000 1.078 51 L CA 1.176 55.777 54.840 -0.398 0.000 0.749 51 L CB -0.461 41.196 42.059 -0.670 0.000 0.901 51 L HN 0.224 nan 8.230 nan 0.000 0.433 52 N N 0.406 118.938 118.700 -0.280 0.000 2.223 52 N HA -0.186 4.554 4.740 -0.001 0.000 0.185 52 N C 1.458 176.888 175.510 -0.133 0.000 1.016 52 N CA 1.514 54.453 53.050 -0.186 0.000 0.863 52 N CB -0.061 38.330 38.487 -0.160 0.000 0.983 52 N HN 0.340 nan 8.380 nan 0.000 0.429 53 N N -0.909 117.713 118.700 -0.130 0.000 2.290 53 N HA -0.039 4.700 4.740 -0.001 0.000 0.179 53 N C 1.413 176.897 175.510 -0.042 0.000 1.016 53 N CA 0.440 53.441 53.050 -0.081 0.000 0.871 53 N CB 0.044 38.483 38.487 -0.080 0.000 0.987 53 N HN 0.134 nan 8.380 nan 0.000 0.431 54 L N 1.368 122.579 121.223 -0.019 0.000 2.005 54 L HA 0.081 4.420 4.340 -0.001 0.000 0.207 54 L C 0.352 177.222 176.870 -0.001 0.000 1.072 54 L CA 1.244 56.106 54.840 0.036 0.000 0.744 54 L CB -0.339 41.815 42.059 0.157 0.000 0.895 54 L HN 0.016 nan 8.230 nan 0.000 0.433 55 L N 0.545 121.755 121.223 -0.021 0.000 2.453 55 L HA 0.171 4.511 4.340 -0.001 0.000 0.261 55 L C 0.005 176.872 176.870 -0.005 0.000 1.179 55 L CA -0.909 53.927 54.840 -0.007 0.000 0.813 55 L CB -0.011 42.052 42.059 0.006 0.000 1.110 55 L HN 0.091 nan 8.230 nan 0.000 0.466 56 D N 1.426 121.833 120.400 0.013 0.000 2.449 56 D HA 0.087 4.727 4.640 -0.001 0.000 0.236 56 D C -2.185 174.133 176.300 0.031 0.000 1.149 56 D CA -0.841 53.170 54.000 0.019 0.000 0.878 56 D CB 0.202 41.019 40.800 0.027 0.000 1.198 56 D HN 0.223 nan 8.370 nan 0.000 0.446 57 P HA -0.079 nan 4.420 nan 0.000 0.260 57 P C -0.372 177.023 177.300 0.160 0.000 1.172 57 P CA 0.694 63.830 63.100 0.060 0.000 0.760 57 P CB 0.046 31.842 31.700 0.159 0.000 0.773 58 H N 0.187 119.279 119.070 0.037 0.000 2.921 58 H HA -0.192 4.363 4.556 -0.001 0.000 0.281 58 H C 1.168 176.527 175.328 0.052 0.000 1.165 58 H CA 1.286 57.362 56.048 0.046 0.000 1.151 58 H CB -2.141 27.636 29.762 0.025 0.000 1.311 58 H HN 0.468 nan 8.280 nan 0.000 0.361 59 S N -1.428 114.351 115.700 0.132 0.000 2.503 59 S HA 0.022 4.492 4.470 -0.001 0.000 0.217 59 S C 0.641 175.318 174.600 0.128 0.000 0.999 59 S CA -0.258 58.005 58.200 0.106 0.000 0.914 59 S CB 0.219 63.466 63.200 0.078 0.000 0.782 59 S HN 0.295 nan 8.310 nan 0.000 0.520 60 F N 4.008 123.947 119.950 -0.018 0.000 2.571 60 F HA 0.343 4.870 4.527 -0.000 0.000 0.384 60 F C -0.035 175.754 175.800 -0.018 0.000 1.058 60 F CA -1.008 56.975 58.000 -0.028 0.000 1.200 60 F CB 0.253 39.228 39.000 -0.041 0.000 1.077 60 F HN 0.057 nan 8.300 nan 0.000 0.558 61 D N 5.899 125.945 120.400 -0.590 0.000 2.461 61 D HA 0.105 4.745 4.640 -0.001 0.000 0.240 61 D C -0.689 175.092 176.300 -0.866 0.000 1.094 61 D CA -0.313 53.360 54.000 -0.545 0.000 0.868 61 D CB 0.564 41.212 40.800 -0.252 0.000 1.062 61 D HN 0.709 nan 8.370 nan 0.000 0.530 62 E N 2.319 121.965 120.200 -0.923 0.000 2.313 62 E HA 0.367 4.717 4.350 -0.001 0.000 0.276 62 E C -0.976 175.472 176.600 -0.254 0.000 1.031 62 E CA -0.626 55.363 56.400 -0.685 0.000 0.857 62 E CB 1.177 30.605 29.700 -0.453 0.000 1.040 62 E HN 0.112 nan 8.360 nan 0.000 0.408 63 V N 3.724 123.565 119.914 -0.122 0.000 2.448 63 V HA 0.483 4.603 4.120 -0.001 0.000 0.295 63 V C 0.734 176.832 176.094 0.007 0.000 1.025 63 V CA 0.296 62.577 62.300 -0.032 0.000 0.859 63 V CB 1.326 33.152 31.823 0.004 0.000 0.988 63 V HN 1.022 nan 8.190 nan 0.000 0.431 64 G N 3.980 112.796 108.800 0.026 0.000 2.137 64 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.237 64 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.237 64 G C 0.942 175.847 174.900 0.008 0.000 1.002 64 G CA 0.473 45.597 45.100 0.041 0.000 0.702 64 G HN 1.340 nan 8.290 nan 0.000 0.515 65 A N -0.424 122.361 122.820 -0.058 0.000 1.908 65 A HA 0.256 4.576 4.320 -0.001 0.000 0.218 65 A C 1.762 179.169 177.584 -0.296 0.000 1.181 65 A CA 1.974 53.875 52.037 -0.226 0.000 0.627 65 A CB -0.356 18.397 19.000 -0.412 0.000 0.818 65 A HN 0.815 nan 8.150 nan 0.000 0.445 66 F N -0.644 119.315 119.950 0.015 0.000 2.773 66 F HA 0.248 4.775 4.527 -0.000 0.000 0.304 66 F C 1.018 176.827 175.800 0.015 0.000 1.129 66 F CA -0.261 57.748 58.000 0.014 0.000 1.378 66 F CB -0.023 38.980 39.000 0.005 0.000 1.095 66 F HN 0.008 nan 8.300 nan 0.000 0.565 67 R N 2.286 122.868 120.500 0.137 0.000 2.537 67 R HA 0.217 4.557 4.340 -0.001 0.000 0.280 67 R C -0.653 175.702 176.300 0.092 0.000 1.058 67 R CA 0.373 56.531 56.100 0.097 0.000 1.057 67 R CB 0.311 30.652 30.300 0.068 0.000 0.973 67 R HN 0.107 nan 8.270 nan 0.000 0.438 68 K N 2.736 123.181 120.400 0.074 0.000 2.395 68 K HA 0.257 4.576 4.320 -0.001 0.000 0.247 68 K C -0.751 175.882 176.600 0.054 0.000 0.973 68 K CA -1.085 55.247 56.287 0.075 0.000 0.828 68 K CB 1.397 33.904 32.500 0.011 0.000 1.272 68 K HN 0.776 nan 8.250 nan 0.000 0.439 69 H N 0.843 119.925 119.070 0.020 0.000 2.679 69 H HA 0.199 4.755 4.556 -0.000 0.000 0.369 69 H C -0.151 175.183 175.328 0.011 0.000 1.178 69 H CA 0.027 56.083 56.048 0.014 0.000 1.419 69 H CB 0.954 30.722 29.762 0.011 0.000 1.458 69 H HN 0.584 nan 8.280 nan 0.000 0.605 70 R N 0.521 121.004 120.500 -0.028 0.000 2.476 70 R HA 0.087 4.427 4.340 -0.001 0.000 0.276 70 R C 0.158 176.452 176.300 -0.011 0.000 0.941 70 R CA 0.199 56.248 56.100 -0.084 0.000 1.088 70 R CB 0.460 30.739 30.300 -0.035 0.000 1.216 70 R HN 0.774 nan 8.270 nan 0.000 0.533 71 T N -0.753 113.869 114.554 0.113 0.000 2.898 71 T HA 0.106 4.455 4.350 -0.001 0.000 0.301 71 T C 1.240 176.021 174.700 0.135 0.000 1.049 71 T CA 0.122 62.300 62.100 0.130 0.000 1.095 71 T CB 1.572 70.533 68.868 0.155 0.000 0.976 71 T HN 0.182 nan 8.240 nan 0.000 0.539 72 T N -1.604 112.989 114.554 0.064 0.000 3.046 72 T HA 0.284 4.634 4.350 -0.001 0.000 0.270 72 T C 0.544 175.234 174.700 -0.017 0.000 0.920 72 T CA -0.485 61.634 62.100 0.031 0.000 0.874 72 T CB -0.187 68.675 68.868 -0.011 0.000 1.214 72 T HN 0.500 nan 8.240 nan 0.000 0.536 73 L N 1.565 122.759 121.223 -0.048 0.000 2.436 73 L HA 0.426 4.765 4.340 -0.001 0.000 0.265 73 L C 0.056 176.873 176.870 -0.090 0.000 1.168 73 L CA -0.805 53.910 54.840 -0.209 0.000 0.815 73 L CB -0.348 41.534 42.059 -0.296 0.000 1.109 73 L HN 0.167 nan 8.230 nan 0.000 0.462 74 F N 1.617 121.572 119.950 0.008 0.000 3.004 74 F HA -0.211 4.316 4.527 -0.001 0.000 0.264 74 F C 1.312 177.113 175.800 0.001 0.000 0.979 74 F CA 1.001 59.003 58.000 0.003 0.000 0.896 74 F CB -2.133 36.866 39.000 -0.002 0.000 0.813 74 F HN 0.817 nan 8.300 nan 0.000 0.804 75 G N -2.008 106.845 108.800 0.088 0.000 2.217 75 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.246 75 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.246 75 G C 0.937 175.877 174.900 0.065 0.000 0.990 75 G CA 0.236 45.378 45.100 0.069 0.000 0.627 75 G HN 0.311 nan 8.290 nan 0.000 0.522 76 M N 1.792 121.439 119.600 0.079 0.000 2.279 76 M HA 0.016 4.496 4.480 -0.001 0.000 0.264 76 M C 2.290 178.719 176.300 0.215 0.000 1.062 76 M CA 2.029 57.398 55.300 0.115 0.000 1.099 76 M CB -1.064 31.610 32.600 0.124 0.000 1.394 76 M HN 0.575 nan 8.290 nan 0.000 0.426 77 D N -0.079 120.386 120.400 0.108 0.000 2.182 77 D HA -0.192 4.448 4.640 -0.001 0.000 0.201 77 D C 1.559 177.905 176.300 0.077 0.000 0.986 77 D CA 1.229 55.272 54.000 0.071 0.000 0.847 77 D CB -0.383 40.426 40.800 0.016 0.000 0.942 77 D HN 0.206 nan 8.370 nan 0.000 0.467 78 K N 0.055 120.501 120.400 0.077 0.000 2.354 78 K HA 0.338 4.658 4.320 -0.001 0.000 0.194 78 K C 0.422 177.070 176.600 0.080 0.000 1.038 78 K CA 0.081 56.405 56.287 0.062 0.000 1.052 78 K CB 0.768 33.291 32.500 0.038 0.000 0.861 78 K HN 0.208 nan 8.250 nan 0.000 0.535 79 A N 1.514 124.397 122.820 0.105 0.000 2.477 79 A HA 0.274 4.594 4.320 -0.001 0.000 0.246 79 A C 0.066 177.727 177.584 0.128 0.000 1.078 79 A CA -0.184 51.893 52.037 0.067 0.000 0.770 79 A CB 0.367 19.350 19.000 -0.029 0.000 1.011 79 A HN -0.051 nan 8.150 nan 0.000 0.494 80 V N 3.789 123.745 119.914 0.070 0.000 2.333 80 V HA 0.343 4.463 4.120 -0.001 0.000 0.274 80 V C -0.310 175.808 176.094 0.041 0.000 1.028 80 V CA -0.271 62.081 62.300 0.086 0.000 0.851 80 V CB 1.050 32.905 31.823 0.054 0.000 1.000 80 V HN 0.586 nan 8.190 nan 0.000 0.456 81 V N 6.566 126.519 119.914 0.065 0.000 2.315 81 V HA 0.294 4.414 4.120 -0.001 0.000 0.265 81 V C -2.467 173.650 176.094 0.038 0.000 1.019 81 V CA -1.946 60.352 62.300 -0.002 0.000 0.824 81 V CB 1.007 32.752 31.823 -0.129 0.000 1.072 81 V HN 0.682 nan 8.190 nan 0.000 0.448 82 P HA 0.030 nan 4.420 nan 0.000 0.257 82 P C 0.956 178.256 177.300 -0.000 0.000 1.162 82 P CA 1.276 64.379 63.100 0.005 0.000 0.762 82 P CB 0.503 32.193 31.700 -0.017 0.000 0.753 83 A N 4.267 127.086 122.820 -0.001 0.000 2.799 83 A HA -0.296 4.024 4.320 -0.001 0.000 0.274 83 A C 1.242 178.843 177.584 0.028 0.000 1.393 83 A CA 1.421 53.459 52.037 0.002 0.000 0.909 83 A CB -2.576 16.412 19.000 -0.020 0.000 1.012 83 A HN 0.615 nan 8.150 nan 0.000 0.653 84 D N -4.046 116.380 120.400 0.043 0.000 2.911 84 D HA -0.047 4.592 4.640 -0.001 0.000 0.227 84 D C 1.672 177.983 176.300 0.019 0.000 1.164 84 D CA 3.155 57.179 54.000 0.040 0.000 0.782 84 D CB -1.336 39.503 40.800 0.066 0.000 1.094 84 D HN 2.422 nan 8.370 nan 0.000 0.425 85 G N -2.632 106.175 108.800 0.011 0.000 2.176 85 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.253 85 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.253 85 G C 0.214 175.140 174.900 0.044 0.000 0.979 85 G CA 0.392 45.501 45.100 0.015 0.000 0.641 85 G HN 1.176 nan 8.290 nan 0.000 0.530 86 V N 0.046 119.983 119.914 0.038 0.000 2.841 86 V HA 0.735 4.854 4.120 -0.001 0.000 0.310 86 V C -0.567 175.540 176.094 0.022 0.000 1.090 86 V CA -0.633 61.689 62.300 0.037 0.000 0.930 86 V CB 2.391 34.232 31.823 0.030 0.000 1.014 86 V HN 0.552 nan 8.190 nan 0.000 0.425 87 V N 5.348 125.273 119.914 0.018 0.000 2.384 87 V HA 0.685 4.804 4.120 -0.001 0.000 0.287 87 V C 0.154 176.303 176.094 0.092 0.000 1.020 87 V CA -0.092 62.244 62.300 0.060 0.000 0.850 87 V CB 1.634 33.472 31.823 0.024 0.000 0.987 87 V HN 1.055 nan 8.190 nan 0.000 0.436 88 T N 1.383 116.040 114.554 0.171 0.000 2.893 88 T HA 0.974 5.323 4.350 -0.001 0.000 0.291 88 T C -0.050 174.827 174.700 0.294 0.000 1.028 88 T CA -0.117 62.098 62.100 0.192 0.000 0.995 88 T CB 2.280 71.202 68.868 0.091 0.000 1.051 88 T HN 1.266 nan 8.240 nan 0.000 0.470 89 G N 1.252 110.253 108.800 0.335 0.000 2.336 89 G HA2 0.548 4.508 3.960 -0.001 0.000 0.286 89 G HA3 0.548 4.508 3.960 -0.001 0.000 0.286 89 G C -1.828 173.187 174.900 0.192 0.000 1.269 89 G CA -0.969 44.237 45.100 0.177 0.000 0.873 89 G HN 0.990 nan 8.290 nan 0.000 0.494 90 R N -0.765 119.726 120.500 -0.016 0.000 2.854 90 R HA 0.896 5.236 4.340 -0.001 0.000 0.271 90 R C 0.038 176.350 176.300 0.019 0.000 0.994 90 R CA -0.417 55.602 56.100 -0.135 0.000 0.945 90 R CB 2.073 32.107 30.300 -0.444 0.000 1.194 90 R HN 1.603 nan 8.270 nan 0.000 0.476 91 G N -0.031 108.780 108.800 0.019 0.000 2.664 91 G HA2 0.548 4.508 3.960 -0.001 0.000 0.303 91 G HA3 0.548 4.508 3.960 -0.001 0.000 0.303 91 G C -1.313 173.601 174.900 0.023 0.000 1.243 91 G CA -0.270 44.874 45.100 0.075 0.000 0.826 91 G HN 0.819 nan 8.290 nan 0.000 0.498 92 T N -2.106 112.469 114.554 0.035 0.000 2.903 92 T HA 0.752 5.102 4.350 -0.001 0.000 0.299 92 T C -1.020 173.689 174.700 0.014 0.000 1.093 92 T CA -0.621 61.490 62.100 0.018 0.000 1.002 92 T CB 1.976 70.854 68.868 0.016 0.000 1.127 92 T HN 0.552 nan 8.240 nan 0.000 0.488 93 I N 2.792 123.363 120.570 0.002 0.000 2.468 93 I HA 0.322 4.492 4.170 -0.001 0.000 0.284 93 I C -0.585 175.521 176.117 -0.018 0.000 1.038 93 I CA -0.966 60.327 61.300 -0.012 0.000 1.083 93 I CB 1.548 39.534 38.000 -0.023 0.000 1.223 93 I HN 0.670 nan 8.210 nan 0.000 0.443 94 L N 6.758 127.971 121.223 -0.018 0.000 3.678 94 L HA -0.260 4.080 4.340 -0.001 0.000 0.425 94 L C 1.262 178.125 176.870 -0.011 0.000 1.240 94 L CA 1.389 56.217 54.840 -0.020 0.000 0.876 94 L CB -1.685 40.352 42.059 -0.036 0.000 1.766 94 L HN 1.069 nan 8.230 nan 0.000 0.917 95 G N -1.672 107.126 108.800 -0.002 0.000 2.234 95 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.260 95 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.260 95 G C 0.575 175.479 174.900 0.005 0.000 0.987 95 G CA 0.373 45.475 45.100 0.003 0.000 0.625 95 G HN 0.509 nan 8.290 nan 0.000 0.532 96 R N 1.356 121.858 120.500 0.003 0.000 2.265 96 R HA 0.441 4.780 4.340 -0.001 0.000 0.314 96 R C -2.587 173.723 176.300 0.016 0.000 1.053 96 R CA -1.716 54.390 56.100 0.010 0.000 0.931 96 R CB 0.775 31.078 30.300 0.005 0.000 1.024 96 R HN 0.137 nan 8.270 nan 0.000 0.457 97 P HA -0.016 nan 4.420 nan 0.000 0.268 97 P C -0.781 176.547 177.300 0.047 0.000 1.204 97 P CA -0.135 62.978 63.100 0.022 0.000 0.768 97 P CB 0.895 32.616 31.700 0.034 0.000 0.842 98 V N 0.644 120.571 119.914 0.023 0.000 3.188 98 V HA 0.626 4.746 4.120 -0.001 0.000 0.305 98 V C -1.164 174.951 176.094 0.034 0.000 1.232 98 V CA -0.859 61.495 62.300 0.090 0.000 1.043 98 V CB 2.152 34.010 31.823 0.059 0.000 1.068 98 V HN 0.414 nan 8.190 nan 0.000 0.439 99 H N 0.566 119.730 119.070 0.157 0.000 2.569 99 H HA 0.976 5.531 4.556 -0.001 0.000 0.357 99 H C 0.074 175.516 175.328 0.189 0.000 1.153 99 H CA 0.535 56.716 56.048 0.221 0.000 1.193 99 H CB 1.969 31.905 29.762 0.290 0.000 1.602 99 H HN 1.311 nan 8.280 nan 0.000 0.523 100 A N 1.022 124.001 122.820 0.265 0.000 2.606 100 A HA 0.863 5.182 4.320 -0.001 0.000 0.293 100 A C -1.483 176.131 177.584 0.050 0.000 1.082 100 A CA -0.152 51.898 52.037 0.021 0.000 0.685 100 A CB 1.339 20.336 19.000 -0.004 0.000 1.284 100 A HN 0.827 nan 8.150 nan 0.000 0.408 101 A N -0.124 122.595 122.820 -0.168 0.000 2.498 101 A HA 0.922 5.241 4.320 -0.001 0.000 0.298 101 A C -0.490 177.010 177.584 -0.139 0.000 1.075 101 A CA -0.116 51.752 52.037 -0.283 0.000 0.714 101 A CB 1.660 20.170 19.000 -0.816 0.000 1.299 101 A HN 2.015 nan 8.150 nan 0.000 0.407 102 S N 0.690 116.359 115.700 -0.051 0.000 2.680 102 S HA 0.327 4.797 4.470 -0.001 0.000 0.262 102 S C -1.042 173.630 174.600 0.121 0.000 1.138 102 S CA -0.393 57.889 58.200 0.137 0.000 1.072 102 S CB 0.591 63.785 63.200 -0.010 0.000 1.097 102 S HN 0.713 nan 8.310 nan 0.000 0.468 103 Q N 2.189 122.145 119.800 0.259 0.000 2.364 103 Q HA 0.172 4.512 4.340 -0.001 0.000 0.267 103 Q C -0.726 175.363 176.000 0.148 0.000 0.999 103 Q CA 0.074 56.008 55.803 0.218 0.000 0.886 103 Q CB 0.611 29.527 28.738 0.296 0.000 1.243 103 Q HN 0.539 nan 8.270 nan 0.000 0.415 104 D N 2.072 122.536 120.400 0.107 0.000 2.454 104 D HA 0.046 4.686 4.640 -0.001 0.000 0.225 104 D C -0.266 176.091 176.300 0.096 0.000 1.081 104 D CA -0.411 53.635 54.000 0.077 0.000 0.864 104 D CB 0.292 41.106 40.800 0.022 0.000 1.040 104 D HN 0.469 nan 8.370 nan 0.000 0.517 105 F N 2.619 122.578 119.950 0.015 0.000 2.333 105 F HA -0.156 4.371 4.527 -0.001 0.000 0.300 105 F C 2.308 178.108 175.800 0.001 0.000 1.083 105 F CA 1.772 59.783 58.000 0.019 0.000 1.395 105 F CB 0.012 39.025 39.000 0.021 0.000 1.056 105 F HN 0.426 nan 8.300 nan 0.000 0.529 106 T N -2.389 112.181 114.554 0.026 0.000 3.072 106 T HA 0.011 4.361 4.350 -0.001 0.000 0.266 106 T C 0.683 175.313 174.700 -0.117 0.000 1.127 106 T CA 0.595 62.671 62.100 -0.041 0.000 1.107 106 T CB -0.855 68.009 68.868 -0.006 0.000 0.910 106 T HN -0.083 nan 8.240 nan 0.000 0.513 107 V N 3.011 122.849 119.914 -0.127 0.000 2.311 107 V HA 0.378 4.498 4.120 -0.001 0.000 0.275 107 V C 0.439 176.431 176.094 -0.171 0.000 1.022 107 V CA -0.682 61.548 62.300 -0.117 0.000 0.830 107 V CB 0.230 32.014 31.823 -0.066 0.000 1.012 107 V HN 0.568 nan 8.190 nan 0.000 0.452 108 M N 3.592 123.083 119.600 -0.182 0.000 2.206 108 M HA -0.223 4.256 4.480 -0.001 0.000 0.197 108 M C 1.247 177.377 176.300 -0.283 0.000 0.375 108 M CA 1.042 56.228 55.300 -0.191 0.000 0.410 108 M CB -1.353 31.164 32.600 -0.138 0.000 1.204 108 M HN 1.126 nan 8.290 nan 0.000 0.932 109 G N -0.508 107.970 108.800 -0.535 0.000 2.321 109 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.287 109 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.287 109 G C 0.999 175.559 174.900 -0.568 0.000 1.018 109 G CA 0.951 45.453 45.100 -0.997 0.000 0.855 109 G HN 1.896 nan 8.290 nan 0.000 0.507 110 G N -1.361 107.255 108.800 -0.306 0.000 2.180 110 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.263 110 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.263 110 G C 0.940 175.868 174.900 0.046 0.000 0.989 110 G CA 1.395 46.489 45.100 -0.010 0.000 0.692 110 G HN 2.434 nan 8.290 nan 0.000 0.526 111 S N -0.531 115.155 115.700 -0.023 0.000 2.558 111 S HA 0.465 4.935 4.470 -0.001 0.000 0.291 111 S C 0.726 175.345 174.600 0.032 0.000 1.306 111 S CA 0.314 58.522 58.200 0.013 0.000 1.056 111 S CB 1.724 64.902 63.200 -0.038 0.000 0.836 111 S HN 1.887 nan 8.310 nan 0.000 0.504 112 A N 3.619 126.467 122.820 0.047 0.000 2.671 112 A HA 0.575 4.894 4.320 -0.001 0.000 0.306 112 A C 0.978 178.526 177.584 -0.061 0.000 1.473 112 A CA -0.249 51.814 52.037 0.044 0.000 1.155 112 A CB -1.005 18.077 19.000 0.136 0.000 1.123 112 A HN 1.204 nan 8.150 nan 0.000 0.545 113 G N 0.640 109.428 108.800 -0.020 0.000 2.606 113 G HA2 0.274 4.234 3.960 -0.001 0.000 0.252 113 G HA3 0.274 4.234 3.960 -0.001 0.000 0.252 113 G C 0.757 175.649 174.900 -0.013 0.000 1.206 113 G CA 0.241 45.323 45.100 -0.030 0.000 0.861 113 G HN 0.826 nan 8.290 nan 0.000 0.561 114 E N -0.132 120.063 120.200 -0.008 0.000 2.058 114 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 114 E C 2.194 178.811 176.600 0.028 0.000 0.997 114 E CA 1.811 58.212 56.400 0.002 0.000 0.801 114 E CB -0.183 29.524 29.700 0.011 0.000 0.746 114 E HN 0.473 nan 8.360 nan 0.000 0.450 115 T N 0.816 115.399 114.554 0.048 0.000 2.821 115 T HA -0.192 4.158 4.350 -0.001 0.000 0.267 115 T C 1.792 176.524 174.700 0.053 0.000 1.046 115 T CA 1.371 63.503 62.100 0.054 0.000 1.139 115 T CB -0.208 68.707 68.868 0.079 0.000 0.871 115 T HN 0.307 nan 8.240 nan 0.000 0.454 116 Q N 0.808 120.642 119.800 0.056 0.000 2.061 116 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 116 Q C 2.377 178.424 176.000 0.078 0.000 0.984 116 Q CA 1.797 57.639 55.803 0.065 0.000 0.846 116 Q CB -0.206 28.579 28.738 0.078 0.000 0.902 116 Q HN 0.403 nan 8.270 nan 0.000 0.421 117 S N -0.031 115.724 115.700 0.092 0.000 2.382 117 S HA -0.120 4.350 4.470 -0.001 0.000 0.228 117 S C 1.918 176.558 174.600 0.068 0.000 1.027 117 S CA 1.533 59.803 58.200 0.116 0.000 0.991 117 S CB -0.355 62.919 63.200 0.124 0.000 0.823 117 S HN 0.496 nan 8.310 nan 0.000 0.469 118 T N 2.258 116.839 114.554 0.045 0.000 2.746 118 T HA -0.061 4.289 4.350 -0.001 0.000 0.267 118 T C 1.777 176.489 174.700 0.020 0.000 1.039 118 T CA 1.104 63.220 62.100 0.028 0.000 1.142 118 T CB -0.178 68.705 68.868 0.024 0.000 0.866 118 T HN 0.406 nan 8.240 nan 0.000 0.444 119 K N 0.519 120.934 120.400 0.025 0.000 2.063 119 K HA -0.053 4.266 4.320 -0.001 0.000 0.208 119 K C 2.320 178.917 176.600 -0.005 0.000 1.048 119 K CA 0.992 57.289 56.287 0.017 0.000 0.928 119 K CB -0.427 32.087 32.500 0.024 0.000 0.713 119 K HN 0.148 nan 8.250 nan 0.000 0.442 120 V N 0.917 120.823 119.914 -0.013 0.000 2.307 120 V HA -0.205 3.915 4.120 -0.001 0.000 0.245 120 V C 2.234 178.276 176.094 -0.086 0.000 1.045 120 V CA 1.446 63.709 62.300 -0.062 0.000 1.024 120 V CB -0.233 31.575 31.823 -0.025 0.000 0.651 120 V HN 0.090 nan 8.190 nan 0.000 0.449 121 V N -0.102 119.791 119.914 -0.035 0.000 2.515 121 V HA -0.240 3.880 4.120 -0.001 0.000 0.250 121 V C 2.386 178.434 176.094 -0.078 0.000 1.058 121 V CA 1.900 64.168 62.300 -0.054 0.000 1.064 121 V CB -0.630 31.196 31.823 0.005 0.000 0.675 121 V HN 0.637 nan 8.190 nan 0.000 0.461 122 E N -0.188 119.985 120.200 -0.046 0.000 2.110 122 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 122 E C 2.273 178.836 176.600 -0.063 0.000 0.988 122 E CA 1.751 58.128 56.400 -0.038 0.000 0.804 122 E CB -0.276 29.420 29.700 -0.007 0.000 0.745 122 E HN 0.564 nan 8.360 nan 0.000 0.458 123 T N 1.090 115.608 114.554 -0.061 0.000 2.821 123 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 123 T C 1.890 176.453 174.700 -0.228 0.000 1.046 123 T CA 1.031 63.114 62.100 -0.028 0.000 1.139 123 T CB -0.087 68.837 68.868 0.094 0.000 0.871 123 T HN 0.118 nan 8.240 nan 0.000 0.454 124 M N 0.762 120.108 119.600 -0.423 0.000 2.086 124 M HA -0.069 4.411 4.480 -0.001 0.000 0.261 124 M C 2.451 178.559 176.300 -0.320 0.000 1.067 124 M CA 1.336 56.272 55.300 -0.606 0.000 1.116 124 M CB -0.295 31.945 32.600 -0.601 0.000 1.348 124 M HN 0.090 nan 8.290 nan 0.000 0.407 125 E N 0.249 120.327 120.200 -0.202 0.000 2.153 125 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 125 E C 2.096 178.603 176.600 -0.155 0.000 0.988 125 E CA 1.033 57.357 56.400 -0.127 0.000 0.811 125 E CB -0.277 29.383 29.700 -0.066 0.000 0.746 125 E HN 0.542 nan 8.360 nan 0.000 0.466 126 Q N 0.136 119.808 119.800 -0.213 0.000 2.119 126 Q HA -0.004 4.335 4.340 -0.001 0.000 0.201 126 Q C 2.132 177.809 176.000 -0.539 0.000 0.972 126 Q CA 1.195 56.834 55.803 -0.273 0.000 0.847 126 Q CB -0.513 28.118 28.738 -0.179 0.000 0.903 126 Q HN 0.251 nan 8.270 nan 0.000 0.433 127 A N 0.828 123.228 122.820 -0.700 0.000 1.902 127 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 127 A C 2.139 179.628 177.584 -0.158 0.000 1.181 127 A CA 1.310 53.052 52.037 -0.491 0.000 0.623 127 A CB -0.598 18.304 19.000 -0.164 0.000 0.818 127 A HN 0.321 nan 8.150 nan 0.000 0.443 128 L N -0.508 120.636 121.223 -0.132 0.000 2.027 128 L HA -0.048 4.292 4.340 -0.001 0.000 0.206 128 L C 2.250 179.102 176.870 -0.030 0.000 1.074 128 L CA 1.571 56.383 54.840 -0.047 0.000 0.745 128 L CB -0.446 41.585 42.059 -0.047 0.000 0.898 128 L HN 0.412 nan 8.230 nan 0.000 0.433 129 L N -0.561 120.630 121.223 -0.052 0.000 2.043 129 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 129 L C 2.122 178.994 176.870 0.003 0.000 1.075 129 L CA 2.299 57.126 54.840 -0.022 0.000 0.752 129 L CB -0.600 41.443 42.059 -0.027 0.000 0.891 129 L HN 0.642 nan 8.230 nan 0.000 0.432 130 T N -4.417 110.139 114.554 0.004 0.000 3.086 130 T HA 0.200 4.550 4.350 -0.001 0.000 0.250 130 T C 1.188 175.931 174.700 0.072 0.000 1.074 130 T CA 0.401 62.535 62.100 0.057 0.000 0.988 130 T CB 0.302 69.246 68.868 0.127 0.000 0.988 130 T HN 0.506 nan 8.240 nan 0.000 0.530 131 G N 1.967 110.802 108.800 0.058 0.000 2.272 131 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.280 131 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.280 131 G C 0.089 175.055 174.900 0.110 0.000 1.067 131 G CA 0.387 45.535 45.100 0.081 0.000 0.902 131 G HN 1.232 nan 8.290 nan 0.000 0.500 132 T N -2.664 111.971 114.554 0.135 0.000 2.924 132 T HA 0.786 5.136 4.350 -0.001 0.000 0.291 132 T C -2.728 172.085 174.700 0.188 0.000 1.045 132 T CA -2.078 60.128 62.100 0.176 0.000 1.015 132 T CB 3.388 72.421 68.868 0.275 0.000 1.103 132 T HN -0.018 nan 8.240 nan 0.000 0.496 133 P HA 0.318 nan 4.420 nan 0.000 0.270 133 P C -1.392 176.061 177.300 0.254 0.000 1.223 133 P CA -0.313 62.877 63.100 0.149 0.000 0.785 133 P CB 0.186 31.925 31.700 0.064 0.000 0.923 134 F N 2.694 122.700 119.950 0.093 0.000 2.507 134 F HA 0.536 5.063 4.527 -0.001 0.000 0.328 134 F C -1.640 174.220 175.800 0.100 0.000 1.136 134 F CA -0.818 57.248 58.000 0.111 0.000 0.930 134 F CB 0.794 39.858 39.000 0.105 0.000 1.166 134 F HN -0.004 nan 8.300 nan 0.000 0.436 135 L N 7.079 127.864 121.223 -0.729 0.000 2.346 135 L HA 0.540 4.879 4.340 -0.001 0.000 0.274 135 L C -1.270 175.145 176.870 -0.757 0.000 1.007 135 L CA -0.583 53.897 54.840 -0.601 0.000 0.818 135 L CB 1.987 43.844 42.059 -0.338 0.000 1.284 135 L HN 0.676 nan 8.230 nan 0.000 0.424 136 F N 2.352 121.898 119.950 -0.672 0.000 2.585 136 F HA 0.513 5.040 4.527 -0.000 0.000 0.319 136 F C -1.247 174.326 175.800 -0.378 0.000 1.165 136 F CA -0.770 56.920 58.000 -0.517 0.000 0.949 136 F CB 1.242 39.947 39.000 -0.491 0.000 1.218 136 F HN 0.230 nan 8.300 nan 0.000 0.453 137 F N 5.918 126.034 119.950 0.276 0.000 2.404 137 F HA 0.332 4.859 4.527 -0.001 0.000 0.358 137 F C -0.680 175.173 175.800 0.089 0.000 1.120 137 F CA -0.454 57.631 58.000 0.142 0.000 1.144 137 F CB 0.532 39.577 39.000 0.076 0.000 1.133 137 F HN 0.297 nan 8.300 nan 0.000 0.495 138 Y N 1.878 122.214 120.300 0.060 0.000 2.323 138 Y HA 0.419 4.969 4.550 -0.000 0.000 0.331 138 Y C 0.002 175.940 175.900 0.064 0.000 1.092 138 Y CA -0.612 57.452 58.100 -0.060 0.000 1.150 138 Y CB 1.222 39.515 38.460 -0.279 0.000 1.200 138 Y HN 0.408 nan 8.280 nan 0.000 0.472 139 D N 1.769 122.326 120.400 0.263 0.000 2.491 139 D HA 0.194 4.833 4.640 -0.001 0.000 0.232 139 D C -1.408 175.103 176.300 0.351 0.000 1.334 139 D CA -0.064 54.074 54.000 0.230 0.000 0.909 139 D CB 0.656 41.579 40.800 0.205 0.000 1.513 139 D HN 0.432 nan 8.370 nan 0.000 0.514 140 S N 0.521 116.413 115.700 0.322 0.000 2.565 140 S HA 0.623 5.093 4.470 -0.001 0.000 0.269 140 S C 0.766 175.533 174.600 0.278 0.000 1.153 140 S CA -0.088 58.312 58.200 0.334 0.000 0.835 140 S CB 1.188 64.554 63.200 0.276 0.000 1.122 140 S HN 0.216 nan 8.310 nan 0.000 0.462 141 G N 0.859 109.800 108.800 0.234 0.000 2.920 141 G HA2 0.498 4.457 3.960 -0.001 0.000 0.208 141 G HA3 0.498 4.457 3.960 -0.001 0.000 0.208 141 G C 1.034 176.029 174.900 0.159 0.000 1.159 141 G CA 0.456 45.667 45.100 0.184 0.000 0.784 141 G HN 1.730 nan 8.290 nan 0.000 0.535 142 G N -0.892 108.028 108.800 0.199 0.000 2.500 142 G HA2 0.367 4.326 3.960 -0.001 0.000 0.209 142 G HA3 0.367 4.326 3.960 -0.001 0.000 0.209 142 G C 0.214 175.199 174.900 0.141 0.000 1.283 142 G CA -0.314 44.944 45.100 0.263 0.000 0.960 142 G HN 1.332 nan 8.290 nan 0.000 0.528 143 A N -0.007 122.807 122.820 -0.010 0.000 2.540 143 A HA 0.526 4.846 4.320 -0.001 0.000 0.239 143 A C 1.066 178.570 177.584 -0.133 0.000 1.061 143 A CA 1.143 52.978 52.037 -0.336 0.000 0.758 143 A CB 0.050 18.793 19.000 -0.429 0.000 0.991 143 A HN 1.156 nan 8.150 nan 0.000 0.502 144 R N 2.805 123.224 120.500 -0.135 0.000 2.399 144 R HA 0.148 4.488 4.340 -0.001 0.000 0.324 144 R C 0.620 176.882 176.300 -0.062 0.000 1.030 144 R CA -0.054 56.000 56.100 -0.076 0.000 0.984 144 R CB -0.223 30.034 30.300 -0.072 0.000 0.961 144 R HN 0.782 nan 8.270 nan 0.000 0.433 145 I N 3.540 124.080 120.570 -0.050 0.000 2.264 145 I HA -0.331 3.839 4.170 -0.001 0.000 0.248 145 I C 1.728 177.813 176.117 -0.054 0.000 1.111 145 I CA 1.330 62.597 61.300 -0.054 0.000 1.382 145 I CB -0.078 37.885 38.000 -0.062 0.000 1.060 145 I HN 0.666 nan 8.210 nan 0.000 0.418 146 Q N 0.647 120.431 119.800 -0.026 0.000 2.364 146 Q HA -0.161 4.179 4.340 -0.001 0.000 0.209 146 Q C 1.379 177.470 176.000 0.153 0.000 0.977 146 Q CA 1.034 56.876 55.803 0.065 0.000 0.885 146 Q CB -0.098 28.698 28.738 0.098 0.000 0.941 146 Q HN 0.534 nan 8.270 nan 0.000 0.464 147 E N -0.673 119.566 120.200 0.065 0.000 2.463 147 E HA 0.180 4.530 4.350 -0.001 0.000 0.193 147 E C 1.001 177.633 176.600 0.053 0.000 1.041 147 E CA 0.083 56.523 56.400 0.066 0.000 0.879 147 E CB 0.300 30.013 29.700 0.022 0.000 0.997 147 E HN 0.358 nan 8.360 nan 0.000 0.478 148 G N 2.917 111.745 108.800 0.047 0.000 2.684 148 G HA2 -0.423 3.537 3.960 -0.001 0.000 0.342 148 G HA3 -0.423 3.537 3.960 -0.001 0.000 0.342 148 G C 1.122 176.030 174.900 0.015 0.000 1.316 148 G CA 0.912 46.033 45.100 0.035 0.000 0.994 148 G HN 0.467 nan 8.290 nan 0.000 0.541 149 I N -1.338 119.248 120.570 0.027 0.000 2.916 149 I HA 0.049 4.218 4.170 -0.001 0.000 0.267 149 I C 1.680 177.799 176.117 0.004 0.000 1.263 149 I CA 2.252 63.562 61.300 0.017 0.000 1.471 149 I CB -0.352 37.663 38.000 0.025 0.000 1.089 149 I HN 0.238 nan 8.210 nan 0.000 0.468 150 D N 1.940 122.343 120.400 0.005 0.000 2.123 150 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 150 D C 2.596 178.877 176.300 -0.032 0.000 0.976 150 D CA 1.999 55.997 54.000 -0.003 0.000 0.831 150 D CB -0.095 40.712 40.800 0.012 0.000 0.974 150 D HN 0.589 nan 8.370 nan 0.000 0.469 151 S N 0.617 116.281 115.700 -0.060 0.000 2.406 151 S HA -0.104 4.365 4.470 -0.001 0.000 0.228 151 S C 2.043 176.522 174.600 -0.202 0.000 1.020 151 S CA 0.319 58.434 58.200 -0.142 0.000 0.965 151 S CB -0.487 62.610 63.200 -0.173 0.000 0.798 151 S HN 0.169 nan 8.310 nan 0.000 0.488 152 L N 2.160 123.316 121.223 -0.111 0.000 2.012 152 L HA -0.012 4.328 4.340 -0.001 0.000 0.210 152 L C 2.607 179.470 176.870 -0.011 0.000 1.073 152 L CA 2.228 57.038 54.840 -0.050 0.000 0.748 152 L CB -1.303 40.762 42.059 0.010 0.000 0.891 152 L HN 0.386 nan 8.230 nan 0.000 0.431 153 S N -0.506 115.187 115.700 -0.012 0.000 2.383 153 S HA -0.143 4.327 4.470 -0.001 0.000 0.229 153 S C 2.044 176.639 174.600 -0.008 0.000 1.030 153 S CA 1.248 59.447 58.200 -0.002 0.000 1.002 153 S CB -0.983 62.213 63.200 -0.006 0.000 0.829 153 S HN 0.720 nan 8.310 nan 0.000 0.467 154 G N -0.522 108.264 108.800 -0.023 0.000 2.440 154 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.218 154 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.218 154 G C 1.303 176.235 174.900 0.053 0.000 1.154 154 G CA 0.930 46.032 45.100 0.004 0.000 0.767 154 G HN 0.659 nan 8.290 nan 0.000 0.552 155 Y N 0.832 121.017 120.300 -0.191 0.000 2.242 155 Y HA -0.099 4.451 4.550 -0.001 0.000 0.291 155 Y C 3.168 178.649 175.900 -0.697 0.000 1.137 155 Y CA 0.136 57.936 58.100 -0.500 0.000 1.181 155 Y CB -0.112 38.088 38.460 -0.433 0.000 0.989 155 Y HN 0.313 nan 8.280 nan 0.000 0.527 156 G N 0.467 109.193 108.800 -0.122 0.000 2.446 156 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.217 156 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.217 156 G C 1.542 176.453 174.900 0.019 0.000 1.168 156 G CA 0.941 46.035 45.100 -0.011 0.000 0.771 156 G HN 0.315 nan 8.290 nan 0.000 0.551 157 K N -0.577 119.823 120.400 -0.000 0.000 2.148 157 K HA 0.090 4.410 4.320 -0.001 0.000 0.204 157 K C 2.444 179.103 176.600 0.099 0.000 1.050 157 K CA 1.012 57.329 56.287 0.050 0.000 0.942 157 K CB -0.195 32.316 32.500 0.017 0.000 0.724 157 K HN 0.351 nan 8.250 nan 0.000 0.446 158 M N 0.187 119.790 119.600 0.006 0.000 2.099 158 M HA -0.135 4.345 4.480 -0.001 0.000 0.262 158 M C 1.401 177.805 176.300 0.173 0.000 1.067 158 M CA 1.634 56.965 55.300 0.052 0.000 1.124 158 M CB 0.026 32.632 32.600 0.010 0.000 1.353 158 M HN -0.024 nan 8.290 nan 0.000 0.410 159 F N -0.104 119.943 119.950 0.162 0.000 2.134 159 F HA -0.177 4.350 4.527 -0.001 0.000 0.299 159 F C 2.206 178.079 175.800 0.122 0.000 1.097 159 F CA 1.072 59.144 58.000 0.120 0.000 1.264 159 F CB -1.662 37.397 39.000 0.099 0.000 1.001 159 F HN 0.185 nan 8.300 nan 0.000 0.479 160 F N 0.827 120.899 119.950 0.204 0.000 2.126 160 F HA -0.136 4.391 4.527 -0.001 0.000 0.299 160 F C 2.336 178.185 175.800 0.081 0.000 1.096 160 F CA 1.447 59.516 58.000 0.114 0.000 1.255 160 F CB -0.464 38.581 39.000 0.074 0.000 0.997 160 F HN -0.071 nan 8.300 nan 0.000 0.479 161 A N 0.158 123.118 122.820 0.234 0.000 1.930 161 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 161 A C 1.923 179.521 177.584 0.023 0.000 1.175 161 A CA 1.955 54.051 52.037 0.098 0.000 0.627 161 A CB -1.140 17.912 19.000 0.086 0.000 0.815 161 A HN 0.579 nan 8.150 nan 0.000 0.443 162 N N -0.262 118.495 118.700 0.095 0.000 2.149 162 N HA -0.126 4.614 4.740 -0.001 0.000 0.188 162 N C 1.446 176.970 175.510 0.023 0.000 1.019 162 N CA 1.504 54.617 53.050 0.105 0.000 0.857 162 N CB -0.201 38.398 38.487 0.186 0.000 0.997 162 N HN 0.268 nan 8.380 nan 0.000 0.426 163 V N 1.047 120.928 119.914 -0.054 0.000 2.453 163 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 163 V C 2.215 178.198 176.094 -0.185 0.000 1.048 163 V CA 1.324 63.541 62.300 -0.139 0.000 1.049 163 V CB -0.415 31.276 31.823 -0.219 0.000 0.672 163 V HN 0.304 nan 8.190 nan 0.000 0.457 164 K N -0.098 120.156 120.400 -0.245 0.000 2.057 164 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 164 K C 1.966 178.518 176.600 -0.080 0.000 1.049 164 K CA 1.497 57.666 56.287 -0.196 0.000 0.931 164 K CB -0.126 32.274 32.500 -0.166 0.000 0.714 164 K HN 0.295 nan 8.250 nan 0.000 0.440 165 L N 1.090 122.291 121.223 -0.037 0.000 2.395 165 L HA 0.038 4.378 4.340 -0.001 0.000 0.218 165 L C 1.034 177.945 176.870 0.069 0.000 1.130 165 L CA 0.752 55.607 54.840 0.024 0.000 0.826 165 L CB -0.430 41.657 42.059 0.045 0.000 0.941 165 L HN 0.003 nan 8.230 nan 0.000 0.451 166 S N -0.003 115.718 115.700 0.034 0.000 2.546 166 S HA 0.298 4.768 4.470 -0.001 0.000 0.290 166 S C 1.403 176.004 174.600 0.001 0.000 1.262 166 S CA 0.592 58.822 58.200 0.050 0.000 1.083 166 S CB -0.202 62.992 63.200 -0.011 0.000 0.859 166 S HN 0.704 nan 8.310 nan 0.000 0.495 167 G N 2.912 111.730 108.800 0.031 0.000 2.184 167 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.264 167 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.264 167 G C 0.575 175.272 174.900 -0.339 0.000 0.975 167 G CA 0.396 45.319 45.100 -0.294 0.000 0.642 167 G HN 0.803 nan 8.290 nan 0.000 0.536 168 V N -0.422 119.501 119.914 0.015 0.000 2.721 168 V HA 0.426 4.545 4.120 -0.001 0.000 0.236 168 V C 1.342 177.636 176.094 0.333 0.000 1.116 168 V CA 1.414 63.758 62.300 0.072 0.000 1.148 168 V CB 0.664 32.515 31.823 0.047 0.000 0.886 168 V HN 1.135 nan 8.190 nan 0.000 0.490 169 V N -2.228 117.915 119.914 0.381 0.000 2.735 169 V HA 0.679 4.799 4.120 -0.001 0.000 0.310 169 V C -3.122 173.129 176.094 0.262 0.000 1.061 169 V CA -2.873 59.624 62.300 0.328 0.000 0.913 169 V CB 1.516 33.455 31.823 0.193 0.000 1.005 169 V HN 0.147 nan 8.190 nan 0.000 0.428 170 P HA 0.272 nan 4.420 nan 0.000 0.268 170 P C -0.949 176.435 177.300 0.140 0.000 1.204 170 P CA 0.320 63.341 63.100 -0.132 0.000 0.768 170 P CB 0.226 31.769 31.700 -0.261 0.000 0.842 171 Q N 2.495 122.431 119.800 0.226 0.000 2.325 171 Q HA 0.554 4.893 4.340 -0.001 0.000 0.270 171 Q C -0.632 175.483 176.000 0.192 0.000 1.020 171 Q CA -0.450 55.508 55.803 0.257 0.000 0.785 171 Q CB 1.738 30.668 28.738 0.319 0.000 1.259 171 Q HN 0.414 nan 8.270 nan 0.000 0.452 172 I N 1.702 122.335 120.570 0.105 0.000 2.406 172 I HA 0.601 4.770 4.170 -0.001 0.000 0.290 172 I C -0.513 175.613 176.117 0.016 0.000 0.999 172 I CA -0.783 60.554 61.300 0.061 0.000 1.124 172 I CB 1.862 39.842 38.000 -0.034 0.000 1.289 172 I HN 0.561 nan 8.210 nan 0.000 0.441 173 A N 7.741 130.597 122.820 0.061 0.000 2.304 173 A HA 0.842 5.162 4.320 -0.001 0.000 0.323 173 A C -0.624 176.957 177.584 -0.005 0.000 1.195 173 A CA -0.442 51.654 52.037 0.100 0.000 0.826 173 A CB 0.608 19.627 19.000 0.031 0.000 1.184 173 A HN 0.685 nan 8.150 nan 0.000 0.496 174 I N 4.155 124.707 120.570 -0.030 0.000 2.411 174 I HA 0.246 4.416 4.170 -0.001 0.000 0.284 174 I C -0.804 175.357 176.117 0.074 0.000 1.012 174 I CA -0.535 60.716 61.300 -0.082 0.000 1.119 174 I CB 1.405 39.182 38.000 -0.372 0.000 1.261 174 I HN 0.408 nan 8.210 nan 0.000 0.448 175 I N 5.519 126.100 120.570 0.018 0.000 2.337 175 I HA 0.273 4.443 4.170 -0.001 0.000 0.291 175 I C 1.045 177.192 176.117 0.050 0.000 1.046 175 I CA 0.125 61.429 61.300 0.008 0.000 1.324 175 I CB 0.975 38.900 38.000 -0.125 0.000 1.409 175 I HN 0.667 nan 8.210 nan 0.000 0.494 176 A N 4.531 127.417 122.820 0.109 0.000 2.589 176 A HA 0.724 5.043 4.320 -0.001 0.000 0.283 176 A C 0.749 178.351 177.584 0.029 0.000 1.187 176 A CA 0.306 52.400 52.037 0.096 0.000 0.957 176 A CB 0.271 19.387 19.000 0.193 0.000 1.175 176 A HN 0.839 nan 8.150 nan 0.000 0.532 177 G N -0.737 108.064 108.800 0.002 0.000 2.510 177 G HA2 0.495 4.454 3.960 -0.001 0.000 0.277 177 G HA3 0.495 4.454 3.960 -0.001 0.000 0.277 177 G C -3.502 171.376 174.900 -0.036 0.000 1.223 177 G CA -0.664 44.398 45.100 -0.063 0.000 0.887 177 G HN -0.064 nan 8.290 nan 0.000 0.485 178 P HA 0.397 nan 4.420 nan 0.000 0.270 178 P C -0.355 176.931 177.300 -0.024 0.000 1.223 178 P CA -0.047 63.044 63.100 -0.014 0.000 0.785 178 P CB 1.196 32.926 31.700 0.050 0.000 0.923 179 C N 2.435 121.647 119.300 -0.147 0.000 3.253 179 C HA 0.591 5.051 4.460 -0.001 0.000 0.230 179 C C -0.148 174.663 174.990 -0.298 0.000 1.124 179 C CA -0.263 58.659 59.018 -0.160 0.000 1.143 179 C CB -1.440 26.156 27.740 -0.240 0.000 1.794 179 C HN 0.635 nan 8.230 nan 0.000 0.617 180 A N 2.786 125.509 122.820 -0.161 0.000 2.437 180 A HA 0.680 5.000 4.320 -0.001 0.000 0.303 180 A C 1.070 178.697 177.584 0.073 0.000 1.324 180 A CA 1.239 53.218 52.037 -0.097 0.000 0.983 180 A CB -0.569 18.505 19.000 0.123 0.000 1.142 180 A HN 2.437 nan 8.150 nan 0.000 0.541 181 G N 1.944 110.787 108.800 0.072 0.000 2.472 181 G HA2 0.166 4.126 3.960 -0.001 0.000 0.205 181 G HA3 0.166 4.126 3.960 -0.001 0.000 0.205 181 G C 1.071 175.980 174.900 0.015 0.000 1.270 181 G CA 0.067 45.239 45.100 0.120 0.000 0.974 181 G HN 1.633 nan 8.290 nan 0.000 0.542 182 G N 0.236 109.115 108.800 0.131 0.000 2.532 182 G HA2 0.179 4.138 3.960 -0.001 0.000 0.222 182 G HA3 0.179 4.138 3.960 -0.001 0.000 0.222 182 G C 2.083 177.059 174.900 0.127 0.000 1.102 182 G CA 2.913 48.116 45.100 0.172 0.000 0.742 182 G HN 2.047 nan 8.290 nan 0.000 0.577 183 A N 0.869 123.745 122.820 0.094 0.000 1.978 183 A HA -0.036 4.283 4.320 -0.001 0.000 0.220 183 A C 2.644 180.125 177.584 -0.172 0.000 1.170 183 A CA 2.133 54.095 52.037 -0.125 0.000 0.636 183 A CB -0.551 18.483 19.000 0.058 0.000 0.810 183 A HN 0.331 nan 8.150 nan 0.000 0.448 184 S N -1.297 114.229 115.700 -0.289 0.000 2.440 184 S HA -0.184 4.285 4.470 -0.001 0.000 0.238 184 S C 1.496 175.838 174.600 -0.431 0.000 1.010 184 S CA 1.317 59.259 58.200 -0.430 0.000 0.972 184 S CB -0.636 62.278 63.200 -0.476 0.000 0.774 184 S HN 0.758 nan 8.310 nan 0.000 0.501 185 Y N 1.004 121.125 120.300 -0.299 0.000 2.421 185 Y HA -0.080 4.469 4.550 -0.001 0.000 0.292 185 Y C 2.852 178.519 175.900 -0.388 0.000 1.136 185 Y CA 0.662 58.477 58.100 -0.474 0.000 1.255 185 Y CB -0.159 37.759 38.460 -0.903 0.000 0.991 185 Y HN 0.286 nan 8.280 nan 0.000 0.552 186 S N 0.303 115.997 115.700 -0.010 0.000 2.345 186 S HA -0.085 4.385 4.470 -0.001 0.000 0.220 186 S C -0.602 173.995 174.600 -0.005 0.000 1.031 186 S CA 1.137 59.442 58.200 0.175 0.000 0.996 186 S CB -1.037 62.376 63.200 0.354 0.000 0.882 186 S HN 0.155 nan 8.310 nan 0.000 0.445 187 P HA -0.035 nan 4.420 nan 0.000 0.216 187 P C 1.446 178.660 177.300 -0.144 0.000 1.153 187 P CA 1.652 64.560 63.100 -0.320 0.000 0.858 187 P CB -0.232 31.112 31.700 -0.593 0.000 0.789 188 A N -0.831 121.904 122.820 -0.143 0.000 1.940 188 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 188 A C 2.060 179.621 177.584 -0.039 0.000 1.176 188 A CA 1.480 53.471 52.037 -0.077 0.000 0.631 188 A CB -1.602 17.375 19.000 -0.038 0.000 0.814 188 A HN 0.165 nan 8.150 nan 0.000 0.446 189 L N 0.175 121.385 121.223 -0.022 0.000 2.492 189 L HA 0.023 4.362 4.340 -0.001 0.000 0.223 189 L C 1.702 178.599 176.870 0.045 0.000 1.132 189 L CA 0.555 55.397 54.840 0.003 0.000 0.850 189 L CB -0.620 41.452 42.059 0.021 0.000 0.966 189 L HN 0.567 nan 8.230 nan 0.000 0.454 190 T N -4.378 110.213 114.554 0.061 0.000 2.771 190 T HA 0.073 4.423 4.350 -0.001 0.000 0.290 190 T C 0.789 175.486 174.700 -0.005 0.000 1.005 190 T CA -0.515 61.645 62.100 0.098 0.000 0.944 190 T CB 1.018 69.974 68.868 0.147 0.000 1.147 190 T HN -0.030 nan 8.240 nan 0.000 0.534 191 D N -0.605 119.772 120.400 -0.039 0.000 2.216 191 D HA 0.173 4.813 4.640 -0.001 0.000 0.208 191 D C -0.149 175.558 176.300 -0.989 0.000 0.960 191 D CA 0.989 54.761 54.000 -0.381 0.000 0.861 191 D CB 0.119 40.788 40.800 -0.218 0.000 0.985 191 D HN 0.465 nan 8.370 nan 0.000 0.493 192 F N 0.226 119.990 119.950 -0.309 0.000 2.569 192 F HA 0.456 4.983 4.527 -0.001 0.000 0.312 192 F C -0.152 175.589 175.800 -0.098 0.000 1.109 192 F CA -0.902 56.807 58.000 -0.484 0.000 0.919 192 F CB 2.124 40.992 39.000 -0.220 0.000 1.211 192 F HN -0.365 nan 8.300 nan 0.000 0.446 193 I N 4.353 125.114 120.570 0.318 0.000 2.378 193 I HA 0.450 4.619 4.170 -0.001 0.000 0.291 193 I C -0.747 175.532 176.117 0.270 0.000 0.992 193 I CA -0.551 60.875 61.300 0.209 0.000 1.154 193 I CB 1.668 39.719 38.000 0.086 0.000 1.315 193 I HN 0.449 nan 8.210 nan 0.000 0.448 194 I N 6.669 127.331 120.570 0.155 0.000 2.378 194 I HA 0.438 4.608 4.170 -0.001 0.000 0.291 194 I C -0.350 175.801 176.117 0.057 0.000 0.992 194 I CA -0.366 61.026 61.300 0.154 0.000 1.154 194 I CB 1.789 39.815 38.000 0.043 0.000 1.315 194 I HN 0.526 nan 8.210 nan 0.000 0.448 195 M N 6.220 125.854 119.600 0.056 0.000 2.321 195 M HA 0.387 4.867 4.480 -0.001 0.000 0.315 195 M C -0.022 176.283 176.300 0.009 0.000 1.052 195 M CA -0.426 54.875 55.300 0.001 0.000 0.936 195 M CB 1.898 34.478 32.600 -0.033 0.000 1.639 195 M HN 0.747 nan 8.290 nan 0.000 0.433 196 T N 0.664 115.216 114.554 -0.003 0.000 2.824 196 T HA 0.410 4.760 4.350 -0.001 0.000 0.277 196 T C 0.800 175.476 174.700 -0.040 0.000 0.975 196 T CA -0.733 61.365 62.100 -0.002 0.000 0.966 196 T CB 0.908 69.783 68.868 0.012 0.000 1.054 196 T HN 0.635 nan 8.240 nan 0.000 0.533 197 K N 0.062 120.444 120.400 -0.030 0.000 2.486 197 K HA 0.094 4.414 4.320 -0.001 0.000 0.194 197 K C 1.038 177.599 176.600 -0.065 0.000 1.033 197 K CA 0.537 56.795 56.287 -0.048 0.000 1.004 197 K CB -0.047 32.443 32.500 -0.017 0.000 0.798 197 K HN 0.487 nan 8.250 nan 0.000 0.495 198 K N -0.107 120.262 120.400 -0.052 0.000 2.358 198 K HA 0.182 4.502 4.320 -0.001 0.000 0.197 198 K C 0.229 176.797 176.600 -0.052 0.000 1.025 198 K CA -0.096 56.175 56.287 -0.026 0.000 1.104 198 K CB 0.995 33.489 32.500 -0.010 0.000 0.855 198 K HN 0.018 nan 8.250 nan 0.000 0.531 199 A N 0.152 122.879 122.820 -0.154 0.000 2.294 199 A HA 0.704 5.024 4.320 -0.001 0.000 0.330 199 A C -1.053 176.260 177.584 -0.450 0.000 1.133 199 A CA -0.456 51.482 52.037 -0.165 0.000 0.836 199 A CB 0.429 19.365 19.000 -0.107 0.000 1.190 199 A HN 0.338 nan 8.150 nan 0.000 0.492 200 H N -0.803 118.227 119.070 -0.066 0.000 2.961 200 H HA 0.712 5.267 4.556 -0.001 0.000 0.371 200 H C -0.754 174.423 175.328 -0.252 0.000 1.190 200 H CA -0.362 55.645 56.048 -0.068 0.000 1.138 200 H CB 1.942 31.699 29.762 -0.009 0.000 1.816 200 H HN 0.766 nan 8.280 nan 0.000 0.551 201 M N 3.425 122.950 119.600 -0.125 0.000 2.365 201 M HA 0.527 5.007 4.480 -0.001 0.000 0.287 201 M C -2.099 174.130 176.300 -0.118 0.000 1.154 201 M CA -0.633 54.463 55.300 -0.340 0.000 0.941 201 M CB 1.655 34.042 32.600 -0.355 0.000 1.704 201 M HN 0.605 nan 8.290 nan 0.000 0.479 202 F N 2.898 122.879 119.950 0.051 0.000 2.746 202 F HA 0.434 4.961 4.527 -0.001 0.000 0.311 202 F C -0.931 174.838 175.800 -0.051 0.000 1.135 202 F CA -1.165 56.855 58.000 0.033 0.000 0.954 202 F CB -0.015 39.017 39.000 0.053 0.000 1.276 202 F HN 0.365 nan 8.300 nan 0.000 0.440 203 I N 0.410 121.102 120.570 0.202 0.000 2.400 203 I HA 0.041 4.211 4.170 -0.001 0.000 0.248 203 I C 0.687 176.914 176.117 0.184 0.000 1.109 203 I CA 1.203 62.548 61.300 0.075 0.000 1.425 203 I CB -0.728 37.267 38.000 -0.008 0.000 1.094 203 I HN 0.665 nan 8.210 nan 0.000 0.425 204 T N 1.300 115.951 114.554 0.162 0.000 2.812 204 T HA 0.574 4.923 4.350 -0.001 0.000 0.282 204 T C 0.348 174.954 174.700 -0.157 0.000 0.990 204 T CA -0.557 61.578 62.100 0.058 0.000 0.960 204 T CB 2.000 70.874 68.868 0.009 0.000 0.948 204 T HN 0.298 nan 8.240 nan 0.000 0.438 205 G N 2.947 111.609 108.800 -0.231 0.000 2.636 205 G HA2 0.318 4.278 3.960 -0.001 0.000 0.246 205 G HA3 0.318 4.278 3.960 -0.001 0.000 0.246 205 G C -1.603 173.013 174.900 -0.474 0.000 1.216 205 G CA -1.245 43.457 45.100 -0.662 0.000 0.854 205 G HN 0.400 nan 8.290 nan 0.000 0.572 206 P HA -0.122 nan 4.420 nan 0.000 0.215 206 P C 1.662 178.862 177.300 -0.167 0.000 1.153 206 P CA 1.195 64.125 63.100 -0.285 0.000 0.853 206 P CB 0.226 31.777 31.700 -0.248 0.000 0.788 207 Q N -0.718 118.998 119.800 -0.140 0.000 2.046 207 Q HA -0.091 4.249 4.340 -0.001 0.000 0.200 207 Q C 2.164 178.123 176.000 -0.068 0.000 0.975 207 Q CA 1.292 57.046 55.803 -0.082 0.000 0.836 207 Q CB -1.698 27.007 28.738 -0.056 0.000 0.896 207 Q HN 0.094 nan 8.270 nan 0.000 0.428 208 V N 0.559 120.430 119.914 -0.073 0.000 2.427 208 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 208 V C 2.054 178.117 176.094 -0.053 0.000 1.051 208 V CA 1.350 63.621 62.300 -0.048 0.000 1.048 208 V CB -0.512 31.291 31.823 -0.033 0.000 0.666 208 V HN 0.339 nan 8.190 nan 0.000 0.456 209 I N 0.049 120.571 120.570 -0.081 0.000 2.179 209 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 209 I C 2.617 178.702 176.117 -0.054 0.000 1.088 209 I CA 1.655 62.913 61.300 -0.071 0.000 1.357 209 I CB -0.330 37.610 38.000 -0.099 0.000 1.051 209 I HN 0.270 nan 8.210 nan 0.000 0.409 210 K N 1.304 121.669 120.400 -0.059 0.000 2.026 210 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 210 K C 2.109 178.689 176.600 -0.033 0.000 1.048 210 K CA 2.041 58.301 56.287 -0.045 0.000 0.929 210 K CB -0.444 32.028 32.500 -0.046 0.000 0.713 210 K HN 0.108 nan 8.250 nan 0.000 0.439 211 S N -0.411 115.271 115.700 -0.031 0.000 2.400 211 S HA -0.093 4.377 4.470 -0.001 0.000 0.232 211 S C 1.864 176.454 174.600 -0.017 0.000 1.025 211 S CA 1.355 59.541 58.200 -0.022 0.000 0.993 211 S CB -0.149 63.039 63.200 -0.019 0.000 0.808 211 S HN 0.149 nan 8.310 nan 0.000 0.478 212 V N -0.178 119.725 119.914 -0.019 0.000 2.575 212 V HA 0.044 4.163 4.120 -0.001 0.000 0.242 212 V C 2.327 178.413 176.094 -0.013 0.000 1.045 212 V CA 1.637 63.929 62.300 -0.013 0.000 1.065 212 V CB -0.256 31.561 31.823 -0.010 0.000 0.717 212 V HN 0.462 nan 8.190 nan 0.000 0.467 213 T N -1.728 112.815 114.554 -0.018 0.000 2.990 213 T HA 0.297 4.646 4.350 -0.001 0.000 0.249 213 T C 1.419 176.108 174.700 -0.018 0.000 1.039 213 T CA 1.283 63.373 62.100 -0.017 0.000 1.036 213 T CB 0.307 69.163 68.868 -0.020 0.000 0.994 213 T HN 0.748 nan 8.240 nan 0.000 0.489 214 G N 1.386 110.173 108.800 -0.022 0.000 2.199 214 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.254 214 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.254 214 G C -0.085 174.800 174.900 -0.024 0.000 0.982 214 G CA 0.206 45.294 45.100 -0.021 0.000 0.632 214 G HN 0.582 nan 8.290 nan 0.000 0.529 215 E N 1.408 121.591 120.200 -0.028 0.000 2.392 215 E HA 0.349 4.699 4.350 -0.001 0.000 0.264 215 E C -0.604 175.973 176.600 -0.038 0.000 1.024 215 E CA 0.139 56.520 56.400 -0.031 0.000 0.903 215 E CB 0.541 30.221 29.700 -0.034 0.000 0.963 215 E HN 0.294 nan 8.360 nan 0.000 0.432 216 D N 2.217 122.596 120.400 -0.035 0.000 2.303 216 D HA 0.338 4.977 4.640 -0.001 0.000 0.236 216 D C -1.127 175.148 176.300 -0.042 0.000 1.068 216 D CA -0.182 53.795 54.000 -0.038 0.000 0.830 216 D CB 1.902 42.685 40.800 -0.029 0.000 1.109 216 D HN 0.057 nan 8.370 nan 0.000 0.496 217 V N 1.798 121.679 119.914 -0.054 0.000 3.048 217 V HA 0.406 4.526 4.120 -0.001 0.000 0.303 217 V C -0.300 175.756 176.094 -0.063 0.000 1.214 217 V CA -0.525 61.742 62.300 -0.055 0.000 0.984 217 V CB 2.332 34.116 31.823 -0.065 0.000 1.054 217 V HN 0.691 nan 8.190 nan 0.000 0.430 218 T N 3.002 117.529 114.554 -0.045 0.000 2.847 218 T HA 0.662 5.012 4.350 -0.001 0.000 0.279 218 T C 1.284 175.959 174.700 -0.041 0.000 0.984 218 T CA 0.210 62.284 62.100 -0.043 0.000 0.988 218 T CB 1.625 70.483 68.868 -0.017 0.000 1.040 218 T HN 1.412 nan 8.240 nan 0.000 0.528 219 A N 0.511 123.300 122.820 -0.051 0.000 1.902 219 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 219 A C 2.052 179.748 177.584 0.186 0.000 1.181 219 A CA 1.686 53.724 52.037 0.001 0.000 0.623 219 A CB -1.137 17.772 19.000 -0.153 0.000 0.818 219 A HN 0.917 nan 8.150 nan 0.000 0.443 220 D N -0.279 120.217 120.400 0.159 0.000 2.104 220 D HA -0.135 4.504 4.640 -0.001 0.000 0.194 220 D C 2.021 178.399 176.300 0.130 0.000 0.994 220 D CA 1.563 55.728 54.000 0.275 0.000 0.830 220 D CB -0.249 40.663 40.800 0.187 0.000 0.959 220 D HN 0.639 nan 8.370 nan 0.000 0.452 221 E N -0.040 120.195 120.200 0.059 0.000 2.110 221 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 221 E C 2.183 178.776 176.600 -0.012 0.000 0.988 221 E CA 0.220 56.627 56.400 0.012 0.000 0.804 221 E CB 0.049 29.746 29.700 -0.005 0.000 0.745 221 E HN 0.264 nan 8.360 nan 0.000 0.458 222 L N -0.400 120.825 121.223 0.003 0.000 2.007 222 L HA -0.012 4.327 4.340 -0.001 0.000 0.205 222 L C 1.319 178.172 176.870 -0.029 0.000 1.073 222 L CA 1.675 56.504 54.840 -0.019 0.000 0.744 222 L CB -0.030 41.997 42.059 -0.052 0.000 0.898 222 L HN 0.201 nan 8.230 nan 0.000 0.435 223 G N -0.766 108.106 108.800 0.120 0.000 4.921 223 G HA2 0.358 4.318 3.960 -0.001 0.000 0.248 223 G HA3 0.358 4.318 3.960 -0.001 0.000 0.248 223 G C 0.127 175.094 174.900 0.112 0.000 1.026 223 G CA 0.193 45.304 45.100 0.018 0.000 0.825 223 G HN 0.458 nan 8.290 nan 0.000 0.538 224 G N -0.736 108.084 108.800 0.034 0.000 2.580 224 G HA2 0.516 4.475 3.960 -0.001 0.000 0.278 224 G HA3 0.516 4.475 3.960 -0.001 0.000 0.278 224 G C 1.308 176.188 174.900 -0.033 0.000 1.212 224 G CA 0.319 45.367 45.100 -0.087 0.000 0.939 224 G HN 0.530 nan 8.290 nan 0.000 0.513 225 A N -0.315 122.469 122.820 -0.059 0.000 1.917 225 A HA -0.100 4.220 4.320 -0.001 0.000 0.219 225 A C 2.171 179.763 177.584 0.013 0.000 1.182 225 A CA 2.092 54.131 52.037 0.004 0.000 0.633 225 A CB -0.390 18.596 19.000 -0.022 0.000 0.819 225 A HN 0.578 nan 8.150 nan 0.000 0.448 226 E N -0.163 120.030 120.200 -0.010 0.000 2.077 226 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 226 E C 2.386 178.974 176.600 -0.020 0.000 0.989 226 E CA 1.242 57.639 56.400 -0.006 0.000 0.800 226 E CB -0.743 28.953 29.700 -0.006 0.000 0.746 226 E HN 0.593 nan 8.360 nan 0.000 0.452 227 A N 1.792 124.573 122.820 -0.064 0.000 1.877 227 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 227 A C 2.012 179.511 177.584 -0.142 0.000 1.186 227 A CA 1.526 53.490 52.037 -0.122 0.000 0.620 227 A CB -0.792 18.088 19.000 -0.201 0.000 0.822 227 A HN 0.257 nan 8.150 nan 0.000 0.443 228 H N -1.799 117.244 119.070 -0.045 0.000 2.389 228 H HA -0.090 4.466 4.556 -0.001 0.000 0.299 228 H C 2.054 177.301 175.328 -0.135 0.000 1.081 228 H CA 2.007 57.998 56.048 -0.095 0.000 1.345 228 H CB -0.289 29.406 29.762 -0.112 0.000 1.393 228 H HN 0.550 nan 8.280 nan 0.000 0.520 229 M N 0.668 120.283 119.600 0.026 0.000 2.081 229 M HA 0.020 4.499 4.480 -0.001 0.000 0.261 229 M C 2.365 178.711 176.300 0.077 0.000 1.075 229 M CA 1.954 57.246 55.300 -0.013 0.000 1.133 229 M CB -0.427 32.176 32.600 0.006 0.000 1.330 229 M HN 0.119 nan 8.290 nan 0.000 0.414 230 A N -0.742 122.133 122.820 0.092 0.000 1.975 230 A HA 0.142 4.461 4.320 -0.001 0.000 0.215 230 A C 2.031 179.734 177.584 0.199 0.000 1.170 230 A CA 1.327 53.452 52.037 0.146 0.000 0.656 230 A CB -0.607 18.425 19.000 0.054 0.000 0.821 230 A HN 0.589 nan 8.150 nan 0.000 0.449 231 I N -1.688 118.953 120.570 0.120 0.000 2.962 231 I HA -0.038 4.132 4.170 -0.001 0.000 0.246 231 I C 2.399 178.593 176.117 0.127 0.000 1.091 231 I CA 0.867 62.232 61.300 0.107 0.000 1.469 231 I CB -0.367 37.644 38.000 0.019 0.000 1.324 231 I HN 0.115 nan 8.210 nan 0.000 0.461 232 S N 0.609 116.319 115.700 0.016 0.000 2.402 232 S HA -0.015 4.454 4.470 -0.001 0.000 0.229 232 S C 1.673 176.159 174.600 -0.189 0.000 1.021 232 S CA 1.086 59.273 58.200 -0.021 0.000 0.974 232 S CB -0.292 62.932 63.200 0.040 0.000 0.800 232 S HN 0.723 nan 8.310 nan 0.000 0.484 233 G N 1.406 109.883 108.800 -0.537 0.000 2.153 233 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.252 233 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.252 233 G C 0.462 174.954 174.900 -0.681 0.000 0.994 233 G CA 0.597 44.895 45.100 -1.337 0.000 0.698 233 G HN 0.591 nan 8.290 nan 0.000 0.521 234 N N -0.371 118.102 118.700 -0.378 0.000 2.416 234 N HA 0.238 4.978 4.740 -0.001 0.000 0.177 234 N C 1.253 176.550 175.510 -0.355 0.000 1.036 234 N CA 0.930 53.806 53.050 -0.290 0.000 0.901 234 N CB 0.190 38.561 38.487 -0.193 0.000 0.976 234 N HN 0.835 nan 8.380 nan 0.000 0.444 235 I N -3.051 117.295 120.570 -0.373 0.000 2.957 235 I HA 0.379 4.549 4.170 -0.001 0.000 0.310 235 I C -0.087 175.744 176.117 -0.478 0.000 1.063 235 I CA -0.782 60.330 61.300 -0.313 0.000 1.033 235 I CB 1.659 39.578 38.000 -0.136 0.000 1.230 235 I HN -0.157 nan 8.210 nan 0.000 0.447 236 H N 1.936 120.937 119.070 -0.116 0.000 2.681 236 H HA 0.457 5.013 4.556 -0.001 0.000 0.268 236 H C -0.950 173.979 175.328 -0.665 0.000 0.967 236 H CA 0.477 56.335 56.048 -0.317 0.000 1.233 236 H CB 0.325 30.005 29.762 -0.138 0.000 1.445 236 H HN 0.438 nan 8.280 nan 0.000 0.494 237 F N -0.274 119.750 119.950 0.123 0.000 2.591 237 F HA 0.488 5.015 4.527 -0.001 0.000 0.309 237 F C -0.811 175.004 175.800 0.025 0.000 1.098 237 F CA -1.294 56.744 58.000 0.062 0.000 0.937 237 F CB 1.937 40.968 39.000 0.052 0.000 1.250 237 F HN -0.335 nan 8.300 nan 0.000 0.447 238 V N 2.233 122.266 119.914 0.200 0.000 2.513 238 V HA 0.871 4.991 4.120 -0.001 0.000 0.299 238 V C -0.409 175.747 176.094 0.103 0.000 1.035 238 V CA -0.666 61.699 62.300 0.107 0.000 0.889 238 V CB 1.498 33.358 31.823 0.061 0.000 0.988 238 V HN 0.903 nan 8.190 nan 0.000 0.440 239 A N 2.893 125.752 122.820 0.065 0.000 2.371 239 A HA 0.715 5.035 4.320 -0.001 0.000 0.311 239 A C 0.606 178.205 177.584 0.025 0.000 1.068 239 A CA -0.464 51.600 52.037 0.044 0.000 0.744 239 A CB 1.381 20.403 19.000 0.036 0.000 1.239 239 A HN 0.712 nan 8.150 nan 0.000 0.435 240 E N 0.858 121.069 120.200 0.019 0.000 2.077 240 E HA -0.082 4.267 4.350 -0.001 0.000 0.193 240 E C 0.057 176.662 176.600 0.009 0.000 0.989 240 E CA 2.047 58.453 56.400 0.011 0.000 0.800 240 E CB -0.027 29.678 29.700 0.008 0.000 0.746 240 E HN 0.900 nan 8.360 nan 0.000 0.452 241 D N -2.356 118.051 120.400 0.012 0.000 2.825 241 D HA 0.096 4.736 4.640 -0.001 0.000 0.327 241 D C 0.262 176.577 176.300 0.025 0.000 1.277 241 D CA -0.564 53.444 54.000 0.013 0.000 0.950 241 D CB -0.042 40.761 40.800 0.005 0.000 1.438 241 D HN -0.407 nan 8.370 nan 0.000 0.526 242 D N -0.493 119.924 120.400 0.029 0.000 2.117 242 D HA -0.108 4.532 4.640 -0.001 0.000 0.197 242 D C 1.075 177.401 176.300 0.043 0.000 0.987 242 D CA 1.131 55.161 54.000 0.051 0.000 0.829 242 D CB -0.136 40.677 40.800 0.020 0.000 0.961 242 D HN 0.364 nan 8.370 nan 0.000 0.460 243 D N 0.395 120.802 120.400 0.011 0.000 2.104 243 D HA -0.118 4.522 4.640 -0.001 0.000 0.194 243 D C 2.010 178.311 176.300 0.003 0.000 0.994 243 D CA 1.374 55.374 54.000 -0.000 0.000 0.830 243 D CB -0.264 40.528 40.800 -0.014 0.000 0.959 243 D HN 0.153 nan 8.370 nan 0.000 0.452 244 A N 0.947 123.768 122.820 0.003 0.000 1.930 244 A HA -0.021 4.299 4.320 -0.001 0.000 0.217 244 A C 2.305 179.883 177.584 -0.010 0.000 1.175 244 A CA 2.103 54.137 52.037 -0.004 0.000 0.627 244 A CB -0.592 18.409 19.000 0.002 0.000 0.815 244 A HN 0.238 nan 8.150 nan 0.000 0.443 245 A N -0.155 122.673 122.820 0.014 0.000 1.930 245 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 245 A C 1.885 179.463 177.584 -0.008 0.000 1.175 245 A CA 1.642 53.684 52.037 0.008 0.000 0.627 245 A CB -0.454 18.586 19.000 0.067 0.000 0.815 245 A HN 0.623 nan 8.150 nan 0.000 0.443 246 E N -0.174 120.053 120.200 0.045 0.000 2.106 246 E HA -0.086 4.263 4.350 -0.001 0.000 0.192 246 E C 1.902 178.485 176.600 -0.028 0.000 0.984 246 E CA 0.960 57.388 56.400 0.047 0.000 0.806 246 E CB -0.223 29.525 29.700 0.080 0.000 0.750 246 E HN 0.615 nan 8.360 nan 0.000 0.458 247 L N 0.522 121.721 121.223 -0.041 0.000 2.056 247 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 247 L C 2.399 179.204 176.870 -0.108 0.000 1.078 247 L CA 0.892 55.694 54.840 -0.064 0.000 0.749 247 L CB -0.297 41.731 42.059 -0.051 0.000 0.901 247 L HN 0.169 nan 8.230 nan 0.000 0.433 248 I N -0.049 120.438 120.570 -0.138 0.000 2.226 248 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 248 I C 2.806 178.726 176.117 -0.327 0.000 1.100 248 I CA 1.154 62.301 61.300 -0.255 0.000 1.374 248 I CB -0.442 37.373 38.000 -0.309 0.000 1.057 248 I HN 0.208 nan 8.210 nan 0.000 0.413 249 A N 0.928 123.596 122.820 -0.253 0.000 1.908 249 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 249 A C 2.314 179.775 177.584 -0.206 0.000 1.181 249 A CA 1.735 53.621 52.037 -0.252 0.000 0.627 249 A CB -0.433 18.442 19.000 -0.208 0.000 0.818 249 A HN 0.342 nan 8.150 nan 0.000 0.445 250 K N -0.585 119.723 120.400 -0.154 0.000 2.057 250 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 250 K C 2.189 178.698 176.600 -0.151 0.000 1.050 250 K CA 1.518 57.727 56.287 -0.130 0.000 0.935 250 K CB -0.124 32.318 32.500 -0.097 0.000 0.715 250 K HN 0.330 nan 8.250 nan 0.000 0.439 251 K N 1.658 121.969 120.400 -0.149 0.000 2.026 251 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 251 K C 1.961 178.517 176.600 -0.073 0.000 1.048 251 K CA 1.047 57.263 56.287 -0.119 0.000 0.929 251 K CB -0.487 31.974 32.500 -0.064 0.000 0.713 251 K HN 0.029 nan 8.250 nan 0.000 0.439 252 L N 0.467 121.595 121.223 -0.159 0.000 2.012 252 L HA -0.079 4.260 4.340 -0.001 0.000 0.210 252 L C 2.068 178.827 176.870 -0.185 0.000 1.073 252 L CA 1.671 56.392 54.840 -0.199 0.000 0.748 252 L CB -0.923 40.852 42.059 -0.474 0.000 0.891 252 L HN 0.347 nan 8.230 nan 0.000 0.431 253 L N -0.321 120.785 121.223 -0.194 0.000 2.131 253 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 253 L C 2.757 179.535 176.870 -0.154 0.000 1.092 253 L CA 1.956 56.700 54.840 -0.159 0.000 0.759 253 L CB -0.883 41.098 42.059 -0.129 0.000 0.903 253 L HN 0.642 nan 8.230 nan 0.000 0.435 254 S N -1.409 114.166 115.700 -0.208 0.000 2.440 254 S HA -0.201 4.269 4.470 -0.001 0.000 0.238 254 S C 1.788 176.179 174.600 -0.349 0.000 1.010 254 S CA 1.294 59.320 58.200 -0.289 0.000 0.972 254 S CB -1.016 61.944 63.200 -0.400 0.000 0.774 254 S HN 0.467 nan 8.310 nan 0.000 0.501 255 F N 1.407 121.235 119.950 -0.204 0.000 2.743 255 F HA 0.449 4.976 4.527 -0.001 0.000 0.297 255 F C 0.829 176.503 175.800 -0.211 0.000 1.131 255 F CA -0.227 57.632 58.000 -0.236 0.000 1.426 255 F CB 0.012 38.714 39.000 -0.497 0.000 1.116 255 F HN 0.101 nan 8.300 nan 0.000 0.583 256 L N 1.199 122.395 121.223 -0.046 0.000 2.344 256 L HA 0.440 4.779 4.340 -0.001 0.000 0.272 256 L C -2.189 174.680 176.870 -0.001 0.000 1.035 256 L CA -2.258 52.569 54.840 -0.023 0.000 0.807 256 L CB 0.872 42.888 42.059 -0.071 0.000 1.237 256 L HN -0.305 nan 8.230 nan 0.000 0.442 257 P HA 0.137 nan 4.420 nan 0.000 0.279 257 P C -0.451 176.869 177.300 0.033 0.000 1.276 257 P CA -0.488 62.652 63.100 0.068 0.000 0.801 257 P CB 1.057 32.841 31.700 0.139 0.000 1.127 258 Q N 0.151 119.988 119.800 0.062 0.000 2.119 258 Q HA -0.057 4.283 4.340 -0.001 0.000 0.201 258 Q C 0.599 176.661 176.000 0.103 0.000 0.972 258 Q CA 1.664 57.506 55.803 0.065 0.000 0.847 258 Q CB -0.298 28.484 28.738 0.073 0.000 0.903 258 Q HN 0.696 nan 8.270 nan 0.000 0.433 259 N N -1.773 117.025 118.700 0.162 0.000 3.179 259 N HA -0.014 4.726 4.740 -0.001 0.000 0.250 259 N C -0.174 175.521 175.510 0.309 0.000 1.507 259 N CA -0.318 52.888 53.050 0.260 0.000 0.883 259 N CB -0.285 38.301 38.487 0.165 0.000 1.435 259 N HN -0.217 nan 8.380 nan 0.000 0.532 260 N N -1.739 117.102 118.700 0.236 0.000 2.609 260 N HA -0.115 4.624 4.740 -0.001 0.000 0.190 260 N C 0.618 176.137 175.510 0.016 0.000 1.157 260 N CA 1.449 54.513 53.050 0.022 0.000 0.918 260 N CB -0.756 37.591 38.487 -0.234 0.000 0.978 260 N HN 0.773 nan 8.380 nan 0.000 0.448 261 T N -3.891 110.695 114.554 0.052 0.000 3.107 261 T HA 0.138 4.488 4.350 -0.001 0.000 0.249 261 T C 0.116 174.846 174.700 0.050 0.000 1.096 261 T CA -0.270 61.851 62.100 0.035 0.000 1.012 261 T CB -0.129 68.759 68.868 0.033 0.000 0.977 261 T HN 0.380 nan 8.240 nan 0.000 0.527 262 E N 0.259 120.506 120.200 0.077 0.000 2.392 262 E HA 0.569 4.918 4.350 -0.001 0.000 0.269 262 E C -1.146 175.519 176.600 0.107 0.000 0.924 262 E CA -1.050 55.399 56.400 0.081 0.000 0.784 262 E CB 1.837 31.583 29.700 0.078 0.000 1.292 262 E HN 0.300 nan 8.360 nan 0.000 0.447 263 E N 0.462 120.728 120.200 0.109 0.000 2.222 263 E HA 0.508 4.858 4.350 -0.001 0.000 0.272 263 E C -0.921 175.772 176.600 0.156 0.000 0.982 263 E CA -0.728 55.759 56.400 0.146 0.000 0.842 263 E CB 1.306 31.106 29.700 0.166 0.000 1.144 263 E HN 0.579 nan 8.360 nan 0.000 0.397 264 A N 2.443 125.370 122.820 0.177 0.000 2.498 264 A HA 0.152 4.471 4.320 -0.001 0.000 0.239 264 A C -0.021 177.693 177.584 0.216 0.000 1.068 264 A CA -0.075 52.057 52.037 0.160 0.000 0.766 264 A CB 0.269 19.356 19.000 0.145 0.000 1.003 264 A HN 0.609 nan 8.150 nan 0.000 0.497 265 S N 1.384 117.177 115.700 0.156 0.000 2.562 265 S HA 0.354 4.824 4.470 -0.001 0.000 0.281 265 S C -0.022 174.770 174.600 0.321 0.000 1.333 265 S CA -0.181 58.122 58.200 0.171 0.000 1.052 265 S CB -0.075 63.173 63.200 0.080 0.000 0.884 265 S HN 0.381 nan 8.310 nan 0.000 0.506 266 F N 1.664 121.637 119.950 0.038 0.000 2.496 266 F HA 0.321 4.848 4.527 -0.000 0.000 0.344 266 F C 0.542 176.361 175.800 0.031 0.000 1.155 266 F CA -1.091 56.939 58.000 0.049 0.000 1.302 266 F CB 0.070 39.106 39.000 0.059 0.000 1.159 266 F HN 0.126 nan 8.300 nan 0.000 0.595 267 V N 2.249 122.283 119.914 0.200 0.000 2.638 267 V HA 0.260 4.380 4.120 -0.001 0.000 0.306 267 V C 0.215 176.402 176.094 0.154 0.000 1.052 267 V CA -1.649 60.718 62.300 0.111 0.000 0.885 267 V CB 1.583 33.403 31.823 -0.005 0.000 0.999 267 V HN 0.849 nan 8.190 nan 0.000 0.424 268 N N 3.063 121.855 118.700 0.154 0.000 2.700 268 N HA -0.136 4.603 4.740 -0.001 0.000 0.265 268 N C -2.325 173.430 175.510 0.408 0.000 0.975 268 N CA -0.407 52.778 53.050 0.223 0.000 0.800 268 N CB 0.082 38.647 38.487 0.130 0.000 0.908 268 N HN 0.441 nan 8.380 nan 0.000 0.551 269 P HA 0.009 nan 4.420 nan 0.000 0.265 269 P C -0.577 176.853 177.300 0.216 0.000 1.193 269 P CA 0.158 63.390 63.100 0.221 0.000 0.765 269 P CB 0.530 32.351 31.700 0.202 0.000 0.823 270 N N 2.659 121.316 118.700 -0.072 0.000 2.511 270 N HA 0.138 4.878 4.740 -0.001 0.000 0.249 270 N C -0.085 175.311 175.510 -0.189 0.000 0.971 270 N CA -0.265 52.588 53.050 -0.328 0.000 0.938 270 N CB -0.150 37.652 38.487 -1.141 0.000 1.131 270 N HN 0.227 nan 8.380 nan 0.000 0.505 271 N N 1.513 120.174 118.700 -0.065 0.000 2.398 271 N HA -0.061 4.679 4.740 -0.001 0.000 0.188 271 N C -0.631 174.851 175.510 -0.047 0.000 1.122 271 N CA -0.175 52.857 53.050 -0.029 0.000 0.866 271 N CB 0.269 38.772 38.487 0.026 0.000 0.970 271 N HN 0.562 nan 8.380 nan 0.000 0.462 272 D N 0.603 120.952 120.400 -0.085 0.000 2.389 272 D HA 0.027 4.666 4.640 -0.001 0.000 0.247 272 D C 0.479 176.734 176.300 -0.075 0.000 1.128 272 D CA -0.070 53.888 54.000 -0.070 0.000 0.884 272 D CB 1.063 41.815 40.800 -0.081 0.000 1.194 272 D HN -0.016 nan 8.370 nan 0.000 0.441 273 V N 0.315 120.200 119.914 -0.049 0.000 3.017 273 V HA 0.350 4.469 4.120 -0.001 0.000 0.354 273 V C 0.304 176.374 176.094 -0.040 0.000 1.389 273 V CA -0.654 61.618 62.300 -0.046 0.000 1.163 273 V CB -0.230 31.573 31.823 -0.033 0.000 1.178 273 V HN 0.334 nan 8.190 nan 0.000 0.547 274 S N 3.055 118.732 115.700 -0.038 0.000 2.576 274 S HA 0.425 4.895 4.470 -0.001 0.000 0.272 274 S C -1.972 172.605 174.600 -0.038 0.000 1.352 274 S CA -0.042 58.139 58.200 -0.033 0.000 1.021 274 S CB 0.399 63.583 63.200 -0.026 0.000 0.887 274 S HN 0.535 nan 8.310 nan 0.000 0.542 275 P HA 0.278 nan 4.420 nan 0.000 0.272 275 P C -0.651 176.623 177.300 -0.043 0.000 1.230 275 P CA -0.443 62.627 63.100 -0.049 0.000 0.788 275 P CB 0.378 32.044 31.700 -0.056 0.000 0.949 276 N N 0.492 119.162 118.700 -0.050 0.000 2.577 276 N HA 0.077 4.817 4.740 -0.001 0.000 0.275 276 N C 0.649 176.123 175.510 -0.061 0.000 1.091 276 N CA -0.179 52.848 53.050 -0.039 0.000 0.843 276 N CB 0.681 39.156 38.487 -0.020 0.000 1.295 276 N HN 0.318 nan 8.380 nan 0.000 0.530 277 T N -0.229 114.287 114.554 -0.062 0.000 2.929 277 T HA -0.089 4.261 4.350 -0.001 0.000 0.271 277 T C 1.103 175.757 174.700 -0.077 0.000 1.085 277 T CA 1.089 63.140 62.100 -0.081 0.000 1.125 277 T CB -0.060 68.769 68.868 -0.065 0.000 0.874 277 T HN 0.510 nan 8.240 nan 0.000 0.494 278 E N 0.956 121.128 120.200 -0.046 0.000 2.209 278 E HA -0.053 4.297 4.350 -0.001 0.000 0.196 278 E C 1.978 178.559 176.600 -0.031 0.000 0.993 278 E CA 0.944 57.328 56.400 -0.027 0.000 0.819 278 E CB -0.432 29.266 29.700 -0.002 0.000 0.745 278 E HN 0.545 nan 8.360 nan 0.000 0.477 279 L N 0.325 121.518 121.223 -0.049 0.000 2.191 279 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 279 L C 2.313 179.086 176.870 -0.161 0.000 1.103 279 L CA 0.957 55.774 54.840 -0.039 0.000 0.769 279 L CB -0.217 41.811 42.059 -0.050 0.000 0.908 279 L HN 0.041 nan 8.230 nan 0.000 0.438 280 R N -0.166 120.196 120.500 -0.229 0.000 2.189 280 R HA -0.098 4.241 4.340 -0.001 0.000 0.223 280 R C 0.779 177.002 176.300 -0.129 0.000 1.092 280 R CA 0.976 56.918 56.100 -0.264 0.000 0.989 280 R CB -0.102 30.072 30.300 -0.210 0.000 0.876 280 R HN 0.395 nan 8.270 nan 0.000 0.457 281 D N -0.351 120.005 120.400 -0.073 0.000 2.398 281 D HA 0.093 4.733 4.640 -0.001 0.000 0.210 281 D C 1.433 177.715 176.300 -0.031 0.000 1.094 281 D CA 0.232 54.207 54.000 -0.042 0.000 0.839 281 D CB 0.442 41.224 40.800 -0.030 0.000 0.963 281 D HN 0.222 nan 8.370 nan 0.000 0.506 282 I N 0.299 120.853 120.570 -0.026 0.000 2.400 282 I HA -0.073 4.096 4.170 -0.001 0.000 0.248 282 I C 0.714 176.669 176.117 -0.270 0.000 1.109 282 I CA 0.612 61.871 61.300 -0.067 0.000 1.425 282 I CB 0.342 38.334 38.000 -0.014 0.000 1.094 282 I HN -0.239 nan 8.210 nan 0.000 0.425 283 V N 3.485 123.225 119.914 -0.291 0.000 2.368 283 V HA 0.205 4.325 4.120 -0.001 0.000 0.266 283 V C -2.199 173.797 176.094 -0.164 0.000 1.045 283 V CA -1.435 60.550 62.300 -0.524 0.000 0.899 283 V CB 0.241 31.870 31.823 -0.323 0.000 1.006 283 V HN 0.051 nan 8.190 nan 0.000 0.470 284 P HA 0.208 nan 4.420 nan 0.000 0.271 284 P C 0.965 178.279 177.300 0.024 0.000 1.216 284 P CA -0.310 62.790 63.100 -0.001 0.000 0.771 284 P CB 0.632 32.359 31.700 0.046 0.000 0.864 285 I N 0.692 121.278 120.570 0.025 0.000 2.614 285 I HA -0.113 4.057 4.170 -0.001 0.000 0.258 285 I C 0.820 176.962 176.117 0.041 0.000 1.189 285 I CA 1.276 62.598 61.300 0.037 0.000 1.462 285 I CB -0.928 37.090 38.000 0.029 0.000 1.092 285 I HN 0.402 nan 8.210 nan 0.000 0.442 286 D N 1.353 121.775 120.400 0.038 0.000 2.352 286 D HA 0.155 4.794 4.640 -0.001 0.000 0.245 286 D C 1.536 177.862 176.300 0.044 0.000 1.224 286 D CA 0.090 54.113 54.000 0.037 0.000 0.879 286 D CB 1.074 41.892 40.800 0.031 0.000 1.057 286 D HN 0.187 nan 8.370 nan 0.000 0.491 287 G N 3.850 112.674 108.800 0.041 0.000 2.516 287 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.221 287 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.221 287 G C 1.217 176.129 174.900 0.019 0.000 1.107 287 G CA 0.438 45.558 45.100 0.033 0.000 0.747 287 G HN 0.506 nan 8.290 nan 0.000 0.567 288 K N -0.249 120.163 120.400 0.019 0.000 2.444 288 K HA 0.083 4.403 4.320 -0.001 0.000 0.193 288 K C 0.080 176.689 176.600 0.016 0.000 1.024 288 K CA 0.251 56.543 56.287 0.008 0.000 1.077 288 K CB 0.294 32.798 32.500 0.007 0.000 0.833 288 K HN 0.079 nan 8.250 nan 0.000 0.517 289 K N 1.002 121.426 120.400 0.039 0.000 2.206 289 K HA 0.295 4.615 4.320 -0.001 0.000 0.264 289 K C 0.297 176.957 176.600 0.100 0.000 0.967 289 K CA -0.402 55.919 56.287 0.056 0.000 0.844 289 K CB 1.851 34.389 32.500 0.062 0.000 1.099 289 K HN 0.038 nan 8.250 nan 0.000 0.441 290 G N 1.289 110.131 108.800 0.070 0.000 2.583 290 G HA2 0.662 4.622 3.960 -0.001 0.000 0.280 290 G HA3 0.662 4.622 3.960 -0.001 0.000 0.280 290 G C -0.965 174.042 174.900 0.179 0.000 1.376 290 G CA -0.350 44.776 45.100 0.043 0.000 1.043 290 G HN 0.615 nan 8.290 nan 0.000 0.538 291 Y N -3.324 116.961 120.300 -0.025 0.000 2.810 291 Y HA 0.487 5.037 4.550 -0.001 0.000 0.355 291 Y C -1.718 174.164 175.900 -0.029 0.000 1.211 291 Y CA -1.467 56.624 58.100 -0.016 0.000 1.112 291 Y CB 1.047 39.505 38.460 -0.004 0.000 1.383 291 Y HN 0.452 nan 8.280 nan 0.000 0.458 292 D N 1.324 121.765 120.400 0.068 0.000 2.347 292 D HA 0.142 4.781 4.640 -0.001 0.000 0.235 292 D C 0.641 176.983 176.300 0.070 0.000 1.149 292 D CA 0.057 54.042 54.000 -0.024 0.000 0.850 292 D CB 2.184 42.999 40.800 0.025 0.000 1.061 292 D HN 0.661 nan 8.370 nan 0.000 0.487 293 V N 5.509 125.373 119.914 -0.083 0.000 2.828 293 V HA -0.188 3.931 4.120 -0.001 0.000 0.260 293 V C 2.085 178.174 176.094 -0.007 0.000 1.101 293 V CA 1.646 63.971 62.300 0.041 0.000 1.123 293 V CB -0.312 31.461 31.823 -0.083 0.000 0.704 293 V HN 0.491 nan 8.190 nan 0.000 0.493 294 R N -0.334 120.131 120.500 -0.058 0.000 2.237 294 R HA -0.085 4.255 4.340 -0.001 0.000 0.219 294 R C 1.797 178.072 176.300 -0.040 0.000 1.080 294 R CA 1.332 57.350 56.100 -0.137 0.000 0.995 294 R CB -0.221 30.005 30.300 -0.123 0.000 0.875 294 R HN 0.539 nan 8.270 nan 0.000 0.462 295 D N -0.133 120.297 120.400 0.051 0.000 2.183 295 D HA -0.094 4.545 4.640 -0.001 0.000 0.203 295 D C 1.820 178.164 176.300 0.074 0.000 0.969 295 D CA 0.904 54.954 54.000 0.083 0.000 0.842 295 D CB 0.096 40.962 40.800 0.109 0.000 0.957 295 D HN 0.008 nan 8.370 nan 0.000 0.484 296 V N 1.160 121.116 119.914 0.071 0.000 2.323 296 V HA -0.171 3.949 4.120 -0.001 0.000 0.244 296 V C 2.551 178.664 176.094 0.032 0.000 1.041 296 V CA 0.913 63.256 62.300 0.072 0.000 1.025 296 V CB -0.294 31.553 31.823 0.040 0.000 0.656 296 V HN 0.157 nan 8.190 nan 0.000 0.451 297 I N 0.781 121.326 120.570 -0.041 0.000 2.151 297 I HA -0.308 3.862 4.170 -0.001 0.000 0.243 297 I C 2.684 178.788 176.117 -0.022 0.000 1.080 297 I CA 1.711 62.955 61.300 -0.092 0.000 1.339 297 I CB -0.625 37.200 38.000 -0.292 0.000 1.039 297 I HN 0.314 nan 8.210 nan 0.000 0.409 298 A N 0.631 123.461 122.820 0.016 0.000 1.978 298 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 298 A C 2.226 179.877 177.584 0.111 0.000 1.170 298 A CA 1.625 53.744 52.037 0.137 0.000 0.636 298 A CB -0.408 18.703 19.000 0.185 0.000 0.810 298 A HN 0.396 nan 8.150 nan 0.000 0.448 299 K N -0.489 119.959 120.400 0.081 0.000 2.418 299 K HA 0.150 4.470 4.320 -0.001 0.000 0.195 299 K C 1.486 178.115 176.600 0.048 0.000 1.035 299 K CA 1.028 57.355 56.287 0.066 0.000 1.003 299 K CB -0.052 32.489 32.500 0.067 0.000 0.793 299 K HN 0.830 nan 8.250 nan 0.000 0.494 300 I N -2.217 118.384 120.570 0.051 0.000 3.939 300 I HA 0.072 4.242 4.170 -0.001 0.000 0.313 300 I C 0.735 176.863 176.117 0.018 0.000 1.274 300 I CA -0.447 60.875 61.300 0.035 0.000 1.301 300 I CB 0.205 38.237 38.000 0.054 0.000 1.105 300 I HN -0.262 nan 8.210 nan 0.000 0.427 301 V N 0.345 120.284 119.914 0.041 0.000 2.743 301 V HA 0.415 4.535 4.120 -0.001 0.000 0.301 301 V C -0.408 175.684 176.094 -0.004 0.000 1.057 301 V CA -0.613 61.716 62.300 0.047 0.000 1.006 301 V CB 0.842 32.740 31.823 0.126 0.000 1.024 301 V HN 0.027 nan 8.190 nan 0.000 0.473 302 D N 3.160 123.512 120.400 -0.079 0.000 2.586 302 D HA 0.033 4.673 4.640 -0.001 0.000 0.234 302 D C 0.390 176.600 176.300 -0.150 0.000 1.132 302 D CA 1.251 55.039 54.000 -0.352 0.000 0.860 302 D CB -0.359 40.214 40.800 -0.378 0.000 1.159 302 D HN 0.888 nan 8.370 nan 0.000 0.490 303 W N 1.296 122.643 121.300 0.079 0.000 3.572 303 W HA -0.272 4.388 4.660 -0.001 0.000 0.298 303 W C 1.553 178.128 176.519 0.093 0.000 1.113 303 W CA 0.019 57.408 57.345 0.073 0.000 0.657 303 W CB -2.024 27.472 29.460 0.060 0.000 2.150 303 W HN 0.773 nan 8.180 nan 0.000 1.471 304 G N 0.096 109.040 108.800 0.241 0.000 2.155 304 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.257 304 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.257 304 G C -0.118 174.978 174.900 0.325 0.000 0.983 304 G CA 0.265 45.517 45.100 0.253 0.000 0.676 304 G HN 0.532 nan 8.290 nan 0.000 0.528 305 D N -0.049 120.547 120.400 0.327 0.000 2.256 305 D HA 0.626 5.266 4.640 -0.001 0.000 0.250 305 D C 0.127 176.659 176.300 0.387 0.000 1.093 305 D CA -0.294 53.874 54.000 0.281 0.000 0.882 305 D CB 0.296 41.274 40.800 0.297 0.000 1.185 305 D HN 0.659 nan 8.370 nan 0.000 0.437 306 Y N 1.358 121.782 120.300 0.208 0.000 2.604 306 Y HA 0.469 5.019 4.550 -0.001 0.000 0.331 306 Y C -2.231 173.762 175.900 0.154 0.000 1.158 306 Y CA -1.528 56.672 58.100 0.166 0.000 1.056 306 Y CB 0.619 39.132 38.460 0.089 0.000 1.330 306 Y HN 0.273 nan 8.280 nan 0.000 0.457 307 L N 2.838 124.190 121.223 0.215 0.000 2.318 307 L HA 0.510 4.850 4.340 -0.001 0.000 0.277 307 L C -0.404 176.615 176.870 0.250 0.000 1.008 307 L CA -0.442 54.521 54.840 0.206 0.000 0.846 307 L CB 1.284 43.492 42.059 0.249 0.000 1.220 307 L HN 0.840 nan 8.230 nan 0.000 0.423 308 E N 3.430 123.785 120.200 0.259 0.000 2.316 308 E HA 0.355 4.705 4.350 -0.001 0.000 0.275 308 E C -1.138 175.463 176.600 0.001 0.000 1.029 308 E CA -0.452 56.025 56.400 0.129 0.000 0.871 308 E CB 1.010 30.806 29.700 0.159 0.000 1.022 308 E HN 0.541 nan 8.360 nan 0.000 0.418 309 V N 5.749 125.533 119.914 -0.217 0.000 2.481 309 V HA 0.138 4.258 4.120 -0.001 0.000 0.286 309 V C 0.316 176.198 176.094 -0.353 0.000 1.042 309 V CA -0.532 61.519 62.300 -0.415 0.000 0.928 309 V CB 1.356 33.011 31.823 -0.280 0.000 0.986 309 V HN 0.904 nan 8.190 nan 0.000 0.462 310 K N 2.175 122.336 120.400 -0.399 0.000 3.077 310 K HA -0.271 4.048 4.320 -0.001 0.000 0.264 310 K C 1.401 177.927 176.600 -0.123 0.000 1.008 310 K CA 0.505 56.658 56.287 -0.225 0.000 0.740 310 K CB -1.188 31.226 32.500 -0.144 0.000 1.273 310 K HN 0.958 nan 8.250 nan 0.000 0.477 311 A N -0.131 122.613 122.820 -0.126 0.000 2.024 311 A HA -0.107 4.213 4.320 -0.001 0.000 0.220 311 A C 2.005 179.572 177.584 -0.029 0.000 1.164 311 A CA 1.966 53.969 52.037 -0.057 0.000 0.643 311 A CB -0.112 18.884 19.000 -0.008 0.000 0.806 311 A HN 0.601 nan 8.150 nan 0.000 0.451 312 G N -3.250 105.544 108.800 -0.010 0.000 3.233 312 G HA2 0.351 4.311 3.960 -0.001 0.000 0.234 312 G HA3 0.351 4.311 3.960 -0.001 0.000 0.234 312 G C -0.088 174.844 174.900 0.054 0.000 1.137 312 G CA -0.016 45.091 45.100 0.012 0.000 0.763 312 G HN 0.379 nan 8.290 nan 0.000 0.549 313 Y N 0.765 121.007 120.300 -0.098 0.000 2.393 313 Y HA 0.483 5.033 4.550 -0.001 0.000 0.341 313 Y C 0.363 176.206 175.900 -0.095 0.000 0.988 313 Y CA -1.142 56.900 58.100 -0.096 0.000 1.078 313 Y CB 1.905 40.295 38.460 -0.117 0.000 1.203 313 Y HN 0.369 nan 8.280 nan 0.000 0.453 314 A N 3.382 125.777 122.820 -0.709 0.000 2.312 314 A HA -0.255 4.064 4.320 -0.001 0.000 0.286 314 A C 1.101 178.526 177.584 -0.264 0.000 1.425 314 A CA 1.311 53.028 52.037 -0.534 0.000 0.748 314 A CB -2.293 16.347 19.000 -0.600 0.000 1.126 314 A HN 1.296 nan 8.150 nan 0.000 0.368 315 T N -1.087 113.346 114.554 -0.201 0.000 3.163 315 T HA -0.067 4.283 4.350 -0.001 0.000 0.260 315 T C 1.188 175.800 174.700 -0.147 0.000 1.156 315 T CA 0.914 62.927 62.100 -0.145 0.000 1.072 315 T CB -0.576 68.226 68.868 -0.111 0.000 0.937 315 T HN 0.907 nan 8.240 nan 0.000 0.528 316 N N 1.048 119.652 118.700 -0.160 0.000 2.461 316 N HA 0.056 4.795 4.740 -0.001 0.000 0.188 316 N C 0.338 175.757 175.510 -0.151 0.000 1.134 316 N CA -0.023 52.935 53.050 -0.153 0.000 0.878 316 N CB 0.117 38.515 38.487 -0.147 0.000 0.972 316 N HN 0.392 nan 8.380 nan 0.000 0.456 317 L N 0.911 122.047 121.223 -0.146 0.000 2.464 317 L HA 0.452 4.791 4.340 -0.001 0.000 0.266 317 L C -1.613 175.169 176.870 -0.146 0.000 0.965 317 L CA -0.695 54.066 54.840 -0.132 0.000 0.833 317 L CB 2.279 44.277 42.059 -0.102 0.000 1.296 317 L HN -0.301 nan 8.230 nan 0.000 0.405 318 V N 3.455 123.274 119.914 -0.158 0.000 2.427 318 V HA 0.625 4.745 4.120 -0.001 0.000 0.286 318 V C 0.237 176.172 176.094 -0.265 0.000 1.034 318 V CA -0.329 61.855 62.300 -0.193 0.000 0.893 318 V CB 2.009 33.721 31.823 -0.185 0.000 0.982 318 V HN 0.890 nan 8.190 nan 0.000 0.452 319 T N 1.831 116.144 114.554 -0.402 0.000 2.840 319 T HA 0.884 5.234 4.350 -0.001 0.000 0.287 319 T C -0.561 173.661 174.700 -0.797 0.000 0.991 319 T CA -0.518 61.097 62.100 -0.807 0.000 0.964 319 T CB 1.729 69.904 68.868 -1.154 0.000 0.954 319 T HN 1.111 nan 8.240 nan 0.000 0.438 320 A N 2.895 125.303 122.820 -0.686 0.000 2.574 320 A HA 0.769 5.089 4.320 -0.001 0.000 0.297 320 A C -1.251 176.247 177.584 -0.142 0.000 1.062 320 A CA -1.037 50.802 52.037 -0.330 0.000 0.686 320 A CB 1.203 20.147 19.000 -0.094 0.000 1.285 320 A HN 0.781 nan 8.150 nan 0.000 0.403 321 F N 0.915 120.834 119.950 -0.052 0.000 2.385 321 F HA 0.674 5.201 4.527 -0.000 0.000 0.336 321 F C 0.887 176.474 175.800 -0.356 0.000 1.100 321 F CA 0.829 58.646 58.000 -0.306 0.000 1.116 321 F CB 1.941 40.360 39.000 -0.968 0.000 1.166 321 F HN 0.952 nan 8.300 nan 0.000 0.511 322 A N 3.305 126.176 122.820 0.086 0.000 2.506 322 A HA 0.876 5.195 4.320 -0.001 0.000 0.305 322 A C -1.273 176.542 177.584 0.385 0.000 1.166 322 A CA -1.006 51.208 52.037 0.295 0.000 0.638 322 A CB 1.715 20.863 19.000 0.247 0.000 1.336 322 A HN 0.715 nan 8.150 nan 0.000 0.493 323 R N -1.047 119.637 120.500 0.306 0.000 2.725 323 R HA 0.663 5.003 4.340 -0.001 0.000 0.277 323 R C -1.969 174.368 176.300 0.061 0.000 0.987 323 R CA -0.696 55.513 56.100 0.181 0.000 0.901 323 R CB 2.533 32.939 30.300 0.176 0.000 1.207 323 R HN 0.444 nan 8.270 nan 0.000 0.463 324 V N 2.504 122.407 119.914 -0.018 0.000 2.482 324 V HA 0.218 4.338 4.120 -0.001 0.000 0.295 324 V C -0.131 175.891 176.094 -0.119 0.000 1.026 324 V CA -0.816 61.452 62.300 -0.053 0.000 0.856 324 V CB 1.298 33.113 31.823 -0.014 0.000 1.001 324 V HN 0.960 nan 8.190 nan 0.000 0.424 325 N N 3.928 122.554 118.700 -0.122 0.000 2.735 325 N HA -0.238 4.501 4.740 -0.001 0.000 0.248 325 N C 1.143 176.555 175.510 -0.162 0.000 1.083 325 N CA 0.627 53.618 53.050 -0.100 0.000 0.703 325 N CB -0.791 37.669 38.487 -0.045 0.000 1.005 325 N HN 1.393 nan 8.380 nan 0.000 0.550 326 G N -0.154 108.550 108.800 -0.160 0.000 2.234 326 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.260 326 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.260 326 G C 0.134 174.703 174.900 -0.552 0.000 0.987 326 G CA 0.565 45.553 45.100 -0.187 0.000 0.625 326 G HN 0.581 nan 8.290 nan 0.000 0.532 327 R N 1.225 121.245 120.500 -0.800 0.000 2.308 327 R HA 0.526 4.866 4.340 -0.001 0.000 0.305 327 R C 0.158 176.371 176.300 -0.145 0.000 1.053 327 R CA -0.010 55.638 56.100 -0.752 0.000 0.957 327 R CB 0.376 30.279 30.300 -0.662 0.000 1.022 327 R HN 0.168 nan 8.270 nan 0.000 0.461 328 S N 2.599 118.320 115.700 0.035 0.000 2.549 328 S HA 0.225 4.695 4.470 -0.001 0.000 0.283 328 S C -0.330 174.400 174.600 0.217 0.000 1.320 328 S CA -0.509 57.834 58.200 0.238 0.000 1.058 328 S CB 0.958 64.333 63.200 0.292 0.000 0.882 328 S HN 0.477 nan 8.310 nan 0.000 0.498 329 V N 0.161 120.240 119.914 0.275 0.000 3.049 329 V HA 0.987 5.106 4.120 -0.001 0.000 0.309 329 V C -0.045 176.247 176.094 0.329 0.000 1.148 329 V CA -1.057 61.390 62.300 0.245 0.000 0.990 329 V CB 1.718 33.643 31.823 0.170 0.000 1.039 329 V HN 0.839 nan 8.190 nan 0.000 0.430 330 G N 2.252 111.220 108.800 0.280 0.000 2.368 330 G HA2 0.724 4.684 3.960 -0.001 0.000 0.320 330 G HA3 0.724 4.684 3.960 -0.001 0.000 0.320 330 G C -0.943 174.166 174.900 0.350 0.000 1.158 330 G CA -0.706 44.591 45.100 0.328 0.000 0.912 330 G HN 0.800 nan 8.290 nan 0.000 0.456 331 I N 1.986 122.736 120.570 0.301 0.000 2.377 331 I HA 0.329 4.499 4.170 -0.001 0.000 0.293 331 I C -0.484 175.676 176.117 0.072 0.000 0.987 331 I CA -0.944 60.441 61.300 0.142 0.000 1.185 331 I CB 2.278 40.291 38.000 0.021 0.000 1.341 331 I HN 0.042 nan 8.210 nan 0.000 0.455 332 V N 5.700 125.675 119.914 0.103 0.000 2.378 332 V HA 0.777 4.896 4.120 -0.001 0.000 0.288 332 V C -0.113 175.980 176.094 -0.002 0.000 1.016 332 V CA -0.410 61.924 62.300 0.057 0.000 0.840 332 V CB 1.394 33.353 31.823 0.227 0.000 0.994 332 V HN 0.833 nan 8.190 nan 0.000 0.431 333 A N 4.098 126.877 122.820 -0.069 0.000 2.427 333 A HA 0.700 5.020 4.320 -0.001 0.000 0.298 333 A C -0.505 177.014 177.584 -0.109 0.000 1.036 333 A CA -0.821 51.164 52.037 -0.086 0.000 0.701 333 A CB 1.018 19.954 19.000 -0.108 0.000 1.250 333 A HN 0.827 nan 8.150 nan 0.000 0.412 334 N N 1.006 119.640 118.700 -0.109 0.000 2.479 334 N HA 0.355 5.094 4.740 -0.001 0.000 0.257 334 N C -0.213 175.188 175.510 -0.183 0.000 1.232 334 N CA 0.101 53.069 53.050 -0.137 0.000 0.920 334 N CB 0.518 38.925 38.487 -0.133 0.000 1.105 334 N HN 0.616 nan 8.380 nan 0.000 0.444 335 Q N 2.506 122.183 119.800 -0.204 0.000 2.506 335 Q HA 0.330 4.670 4.340 -0.001 0.000 0.242 335 Q C -2.272 173.553 176.000 -0.292 0.000 1.060 335 Q CA -2.193 53.457 55.803 -0.254 0.000 0.826 335 Q CB 1.319 29.938 28.738 -0.197 0.000 1.169 335 Q HN 0.356 nan 8.270 nan 0.000 0.521 336 P HA -0.174 nan 4.420 nan 0.000 0.218 336 P C 0.540 177.668 177.300 -0.286 0.000 1.146 336 P CA 1.411 64.290 63.100 -0.369 0.000 0.813 336 P CB 0.278 31.657 31.700 -0.537 0.000 0.778 337 S N -2.413 113.105 115.700 -0.303 0.000 2.607 337 S HA 0.063 4.532 4.470 -0.001 0.000 0.224 337 S C 0.635 175.151 174.600 -0.141 0.000 0.969 337 S CA 0.058 58.145 58.200 -0.189 0.000 0.927 337 S CB -0.642 62.459 63.200 -0.165 0.000 0.772 337 S HN -0.113 nan 8.310 nan 0.000 0.533 338 V N 2.160 121.982 119.914 -0.154 0.000 2.443 338 V HA 0.407 4.527 4.120 -0.001 0.000 0.293 338 V C -0.003 176.016 176.094 -0.126 0.000 1.021 338 V CA -0.802 61.422 62.300 -0.127 0.000 0.848 338 V CB 0.846 32.593 31.823 -0.128 0.000 0.998 338 V HN 0.518 nan 8.190 nan 0.000 0.424 339 M N 3.097 122.633 119.600 -0.106 0.000 2.393 339 M HA -0.259 4.221 4.480 -0.001 0.000 0.201 339 M C 0.959 177.192 176.300 -0.111 0.000 0.403 339 M CA 0.908 56.148 55.300 -0.100 0.000 0.471 339 M CB -1.660 30.879 32.600 -0.102 0.000 1.669 339 M HN 0.848 nan 8.290 nan 0.000 0.864 340 S N -1.946 113.684 115.700 -0.116 0.000 3.358 340 S HA -0.197 4.273 4.470 -0.001 0.000 0.309 340 S C 1.209 175.716 174.600 -0.155 0.000 1.247 340 S CA 1.636 59.759 58.200 -0.128 0.000 0.961 340 S CB -1.634 61.498 63.200 -0.113 0.000 1.074 340 S HN 1.761 nan 8.310 nan 0.000 0.625 341 G N -0.920 107.782 108.800 -0.163 0.000 2.153 341 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.252 341 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.252 341 G C 0.319 175.116 174.900 -0.171 0.000 0.994 341 G CA 0.062 45.056 45.100 -0.176 0.000 0.698 341 G HN 0.933 nan 8.290 nan 0.000 0.521 342 C N 0.167 119.374 119.300 -0.155 0.000 2.689 342 C HA 0.528 4.988 4.460 -0.001 0.000 0.409 342 C C 1.436 176.327 174.990 -0.166 0.000 1.293 342 C CA -0.428 58.494 59.018 -0.161 0.000 2.136 342 C CB 0.071 27.745 27.740 -0.109 0.000 2.719 342 C HN 0.503 nan 8.230 nan 0.000 0.644 343 L N 3.506 124.586 121.223 -0.238 0.000 2.379 343 L HA 0.477 4.817 4.340 -0.001 0.000 0.269 343 L C 0.079 176.961 176.870 0.020 0.000 1.084 343 L CA 0.192 54.924 54.840 -0.181 0.000 0.802 343 L CB 0.980 42.790 42.059 -0.416 0.000 1.175 343 L HN 0.805 nan 8.230 nan 0.000 0.448 344 D N 0.864 121.312 120.400 0.079 0.000 2.752 344 D HA 0.237 4.877 4.640 -0.001 0.000 0.313 344 D C 0.826 177.174 176.300 0.080 0.000 1.225 344 D CA -0.678 53.382 54.000 0.100 0.000 0.976 344 D CB 0.728 41.524 40.800 -0.007 0.000 1.443 344 D HN 0.296 nan 8.370 nan 0.000 0.515 345 I N 0.002 120.568 120.570 -0.005 0.000 2.118 345 I HA -0.313 3.856 4.170 -0.001 0.000 0.241 345 I C 1.743 177.839 176.117 -0.035 0.000 1.070 345 I CA 1.521 62.767 61.300 -0.090 0.000 1.327 345 I CB -0.482 37.347 38.000 -0.285 0.000 1.034 345 I HN 0.309 nan 8.210 nan 0.000 0.405 346 N N 1.038 119.701 118.700 -0.062 0.000 2.120 346 N HA -0.126 4.614 4.740 -0.001 0.000 0.188 346 N C 1.821 177.327 175.510 -0.006 0.000 1.024 346 N CA 1.646 54.679 53.050 -0.030 0.000 0.852 346 N CB -0.511 37.810 38.487 -0.278 0.000 1.003 346 N HN 0.382 nan 8.380 nan 0.000 0.424 347 A N 0.237 123.020 122.820 -0.062 0.000 1.969 347 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 347 A C 2.414 180.038 177.584 0.067 0.000 1.169 347 A CA 1.390 53.411 52.037 -0.028 0.000 0.635 347 A CB -0.540 18.422 19.000 -0.063 0.000 0.810 347 A HN 0.235 nan 8.150 nan 0.000 0.445 348 S N 0.200 115.971 115.700 0.117 0.000 2.368 348 S HA -0.144 4.326 4.470 -0.001 0.000 0.225 348 S C 1.630 176.335 174.600 0.176 0.000 1.030 348 S CA 1.354 59.659 58.200 0.175 0.000 0.999 348 S CB -0.365 62.968 63.200 0.221 0.000 0.844 348 S HN 0.600 nan 8.310 nan 0.000 0.459 349 D N 1.136 121.651 120.400 0.193 0.000 2.084 349 D HA -0.106 4.534 4.640 -0.001 0.000 0.194 349 D C 1.946 178.354 176.300 0.180 0.000 0.990 349 D CA 1.031 55.156 54.000 0.208 0.000 0.826 349 D CB -0.302 40.639 40.800 0.235 0.000 0.971 349 D HN 0.362 nan 8.370 nan 0.000 0.453 350 K N 0.687 121.195 120.400 0.181 0.000 2.063 350 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 350 K C 1.958 178.627 176.600 0.115 0.000 1.048 350 K CA 1.517 57.890 56.287 0.144 0.000 0.928 350 K CB -0.032 32.551 32.500 0.138 0.000 0.713 350 K HN 0.036 nan 8.250 nan 0.000 0.442 351 A N 0.883 123.770 122.820 0.113 0.000 1.872 351 A HA 0.017 4.336 4.320 -0.001 0.000 0.214 351 A C 2.346 180.014 177.584 0.140 0.000 1.187 351 A CA 1.536 53.649 52.037 0.127 0.000 0.614 351 A CB -0.799 18.277 19.000 0.126 0.000 0.826 351 A HN 0.477 nan 8.150 nan 0.000 0.442 352 A N -0.166 122.741 122.820 0.144 0.000 1.908 352 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 352 A C 2.040 179.708 177.584 0.139 0.000 1.181 352 A CA 1.920 54.049 52.037 0.153 0.000 0.627 352 A CB -0.595 18.570 19.000 0.274 0.000 0.818 352 A HN 0.686 nan 8.150 nan 0.000 0.445 353 E N -1.440 118.855 120.200 0.158 0.000 2.051 353 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 353 E C 1.791 178.487 176.600 0.160 0.000 0.991 353 E CA 1.398 57.870 56.400 0.120 0.000 0.799 353 E CB -0.278 29.495 29.700 0.122 0.000 0.748 353 E HN 0.564 nan 8.360 nan 0.000 0.449 354 F N 0.853 120.821 119.950 0.030 0.000 2.102 354 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 354 F C 2.094 177.937 175.800 0.071 0.000 1.105 354 F CA 1.242 59.268 58.000 0.043 0.000 1.239 354 F CB -0.420 38.565 39.000 -0.025 0.000 0.991 354 F HN -0.106 nan 8.300 nan 0.000 0.474 355 V N 0.767 120.683 119.914 0.003 0.000 2.295 355 V HA -0.334 3.785 4.120 -0.001 0.000 0.246 355 V C 2.287 178.298 176.094 -0.138 0.000 1.049 355 V CA 2.160 64.347 62.300 -0.188 0.000 1.024 355 V CB -0.839 30.713 31.823 -0.452 0.000 0.648 355 V HN 0.359 nan 8.190 nan 0.000 0.447 356 N N -0.360 118.294 118.700 -0.076 0.000 2.120 356 N HA -0.180 4.559 4.740 -0.001 0.000 0.188 356 N C 1.718 177.187 175.510 -0.067 0.000 1.024 356 N CA 1.722 54.720 53.050 -0.088 0.000 0.852 356 N CB -0.445 37.957 38.487 -0.142 0.000 1.003 356 N HN 0.556 nan 8.380 nan 0.000 0.424 357 F N 1.592 121.478 119.950 -0.107 0.000 2.075 357 F HA -0.182 4.345 4.527 -0.001 0.000 0.297 357 F C 2.437 178.276 175.800 0.065 0.000 1.113 357 F CA 1.192 59.191 58.000 -0.003 0.000 1.218 357 F CB -0.560 38.448 39.000 0.013 0.000 0.984 357 F HN -0.002 nan 8.300 nan 0.000 0.472 358 C N 0.535 119.871 119.300 0.059 0.000 2.401 358 C HA -0.227 4.233 4.460 -0.001 0.000 0.276 358 C C 2.551 177.489 174.990 -0.087 0.000 1.233 358 C CA 1.689 60.713 59.018 0.010 0.000 1.753 358 C CB -1.335 26.339 27.740 -0.110 0.000 2.029 358 C HN 0.658 nan 8.230 nan 0.000 0.478 359 D N 0.507 120.834 120.400 -0.121 0.000 2.117 359 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 359 D C 2.183 178.355 176.300 -0.215 0.000 0.987 359 D CA 1.624 55.550 54.000 -0.123 0.000 0.829 359 D CB -0.064 40.672 40.800 -0.107 0.000 0.961 359 D HN 0.355 nan 8.370 nan 0.000 0.460 360 S N -1.130 114.357 115.700 -0.354 0.000 2.399 360 S HA -0.076 4.393 4.470 -0.001 0.000 0.231 360 S C 1.018 175.101 174.600 -0.860 0.000 1.022 360 S CA 0.642 58.475 58.200 -0.612 0.000 0.983 360 S CB -0.253 62.477 63.200 -0.784 0.000 0.803 360 S HN 0.331 nan 8.310 nan 0.000 0.480 361 F N 1.756 121.496 119.950 -0.350 0.000 2.750 361 F HA 0.348 4.875 4.527 -0.001 0.000 0.297 361 F C 0.431 176.174 175.800 -0.096 0.000 1.138 361 F CA -0.556 57.297 58.000 -0.245 0.000 1.346 361 F CB -0.226 38.551 39.000 -0.372 0.000 0.965 361 F HN 0.011 nan 8.300 nan 0.000 0.514 362 N N 1.165 119.862 118.700 -0.005 0.000 2.735 362 N HA -0.226 4.513 4.740 -0.001 0.000 0.248 362 N C -0.469 175.104 175.510 0.104 0.000 1.083 362 N CA 0.663 53.741 53.050 0.046 0.000 0.703 362 N CB -1.680 36.845 38.487 0.063 0.000 1.005 362 N HN 0.382 nan 8.380 nan 0.000 0.550 363 I N 0.873 121.510 120.570 0.112 0.000 2.312 363 I HA 0.255 4.425 4.170 -0.001 0.000 0.290 363 I C -2.015 174.178 176.117 0.127 0.000 1.008 363 I CA -1.875 59.523 61.300 0.163 0.000 1.226 363 I CB 1.355 39.509 38.000 0.256 0.000 1.371 363 I HN -0.297 nan 8.210 nan 0.000 0.468 364 P HA 0.125 nan 4.420 nan 0.000 0.267 364 P C -0.910 176.466 177.300 0.126 0.000 1.200 364 P CA 0.013 63.184 63.100 0.118 0.000 0.772 364 P CB 0.553 32.327 31.700 0.124 0.000 0.855 365 L N 2.479 123.775 121.223 0.122 0.000 2.305 365 L HA 0.429 4.769 4.340 -0.001 0.000 0.284 365 L C -0.551 176.406 176.870 0.146 0.000 1.013 365 L CA -0.790 54.146 54.840 0.161 0.000 0.819 365 L CB 1.651 43.843 42.059 0.221 0.000 1.227 365 L HN 0.047 nan 8.230 nan 0.000 0.417 366 V N 3.094 123.098 119.914 0.150 0.000 2.378 366 V HA 0.371 4.491 4.120 -0.001 0.000 0.288 366 V C -0.400 175.749 176.094 0.091 0.000 1.016 366 V CA -0.700 61.664 62.300 0.106 0.000 0.840 366 V CB 1.650 33.532 31.823 0.099 0.000 0.994 366 V HN 0.653 nan 8.190 nan 0.000 0.431 367 Q N 4.282 124.107 119.800 0.043 0.000 2.256 367 Q HA 0.676 5.016 4.340 -0.001 0.000 0.257 367 Q C -0.930 175.053 176.000 -0.029 0.000 0.936 367 Q CA -0.139 55.668 55.803 0.007 0.000 0.903 367 Q CB 2.109 30.807 28.738 -0.065 0.000 1.263 367 Q HN 0.658 nan 8.270 nan 0.000 0.440 368 L N 2.536 123.729 121.223 -0.051 0.000 2.318 368 L HA 0.525 4.864 4.340 -0.001 0.000 0.277 368 L C -0.982 175.827 176.870 -0.102 0.000 1.008 368 L CA -0.983 53.793 54.840 -0.106 0.000 0.846 368 L CB 1.255 43.244 42.059 -0.116 0.000 1.220 368 L HN 0.310 nan 8.230 nan 0.000 0.423 369 V N 1.862 121.713 119.914 -0.105 0.000 2.439 369 V HA 0.413 4.533 4.120 -0.001 0.000 0.282 369 V C -0.332 175.720 176.094 -0.071 0.000 1.039 369 V CA -0.230 62.032 62.300 -0.062 0.000 0.913 369 V CB 1.648 33.477 31.823 0.010 0.000 0.983 369 V HN 0.653 nan 8.190 nan 0.000 0.460 370 D N 3.540 123.905 120.400 -0.059 0.000 3.036 370 D HA 0.170 4.810 4.640 -0.001 0.000 0.244 370 D C -1.514 174.731 176.300 -0.092 0.000 1.337 370 D CA -0.020 53.950 54.000 -0.052 0.000 0.829 370 D CB 1.467 42.264 40.800 -0.004 0.000 1.478 370 D HN 0.376 nan 8.370 nan 0.000 0.570 371 V N 3.749 123.610 119.914 -0.089 0.000 2.531 371 V HA 0.631 4.750 4.120 -0.001 0.000 0.301 371 V C -2.059 173.924 176.094 -0.184 0.000 1.034 371 V CA -2.052 60.164 62.300 -0.140 0.000 0.865 371 V CB 2.626 34.368 31.823 -0.135 0.000 0.995 371 V HN 0.143 nan 8.190 nan 0.000 0.424 372 P HA 0.338 nan 4.420 nan 0.000 0.255 372 P C 0.508 177.671 177.300 -0.228 0.000 1.248 372 P CA 1.066 63.895 63.100 -0.451 0.000 0.807 372 P CB 0.368 31.833 31.700 -0.393 0.000 1.150 373 G N -0.228 108.477 108.800 -0.159 0.000 2.343 373 G HA2 0.003 3.963 3.960 -0.001 0.000 0.465 373 G HA3 0.003 3.963 3.960 -0.001 0.000 0.465 373 G C -1.393 173.371 174.900 -0.227 0.000 1.282 373 G CA -1.053 43.988 45.100 -0.098 0.000 0.996 373 G HN -0.047 nan 8.290 nan 0.000 0.521 374 F N -0.248 119.709 119.950 0.010 0.000 2.382 374 F HA 0.575 5.101 4.527 -0.001 0.000 0.331 374 F C 1.071 176.855 175.800 -0.026 0.000 1.121 374 F CA -0.407 57.588 58.000 -0.008 0.000 1.183 374 F CB 1.217 40.218 39.000 0.002 0.000 1.207 374 F HN 0.459 nan 8.300 nan 0.000 0.555 375 L N 5.187 126.488 121.223 0.131 0.000 2.534 375 L HA 0.221 4.561 4.340 -0.001 0.000 0.271 375 L C -2.378 174.519 176.870 0.046 0.000 1.178 375 L CA -1.205 53.662 54.840 0.045 0.000 0.907 375 L CB -0.345 41.720 42.059 0.010 0.000 1.164 375 L HN 0.296 nan 8.230 nan 0.000 0.482 376 P HA 0.584 nan 4.420 nan 0.000 0.275 376 P C -0.791 176.492 177.300 -0.028 0.000 1.227 376 P CA -0.355 62.745 63.100 -0.000 0.000 0.781 376 P CB 1.303 32.999 31.700 -0.005 0.000 0.906 377 G N 0.347 109.116 108.800 -0.051 0.000 2.270 377 G HA2 0.134 4.094 3.960 -0.001 0.000 0.295 377 G HA3 0.134 4.094 3.960 -0.001 0.000 0.295 377 G C 0.300 175.120 174.900 -0.134 0.000 1.732 377 G CA -0.690 44.362 45.100 -0.080 0.000 0.909 377 G HN 0.239 nan 8.290 nan 0.000 0.730 378 V N 1.782 121.578 119.914 -0.197 0.000 2.324 378 V HA -0.216 3.904 4.120 -0.001 0.000 0.250 378 V C 2.814 178.675 176.094 -0.388 0.000 1.060 378 V CA 2.322 64.389 62.300 -0.388 0.000 1.042 378 V CB -0.270 31.275 31.823 -0.463 0.000 0.650 378 V HN 0.714 nan 8.190 nan 0.000 0.450 379 Q N -0.651 119.036 119.800 -0.187 0.000 2.291 379 Q HA -0.157 4.182 4.340 -0.001 0.000 0.205 379 Q C 2.259 178.245 176.000 -0.024 0.000 0.970 379 Q CA 1.057 56.830 55.803 -0.049 0.000 0.876 379 Q CB -0.316 28.413 28.738 -0.015 0.000 0.935 379 Q HN 0.638 nan 8.270 nan 0.000 0.455 380 Q N 0.217 119.982 119.800 -0.059 0.000 2.123 380 Q HA -0.090 4.249 4.340 -0.001 0.000 0.199 380 Q C 1.769 177.754 176.000 -0.025 0.000 0.966 380 Q CA 0.811 56.589 55.803 -0.042 0.000 0.845 380 Q CB 0.241 28.958 28.738 -0.035 0.000 0.907 380 Q HN 0.420 nan 8.270 nan 0.000 0.439 381 E N -0.163 120.013 120.200 -0.041 0.000 2.046 381 E HA -0.112 4.238 4.350 -0.001 0.000 0.190 381 E C 1.932 178.625 176.600 0.155 0.000 0.982 381 E CA 0.730 57.136 56.400 0.010 0.000 0.800 381 E CB -0.226 29.449 29.700 -0.042 0.000 0.756 381 E HN 0.364 nan 8.360 nan 0.000 0.449 382 Y N 0.794 121.081 120.300 -0.022 0.000 2.333 382 Y HA -0.010 4.539 4.550 -0.001 0.000 0.290 382 Y C 2.376 178.268 175.900 -0.013 0.000 1.144 382 Y CA 0.963 59.054 58.100 -0.016 0.000 1.228 382 Y CB -0.917 37.534 38.460 -0.015 0.000 0.985 382 Y HN 0.046 nan 8.280 nan 0.000 0.542 383 G N -1.172 107.707 108.800 0.132 0.000 2.920 383 G HA2 0.277 4.236 3.960 -0.001 0.000 0.208 383 G HA3 0.277 4.236 3.960 -0.001 0.000 0.208 383 G C 1.134 176.064 174.900 0.050 0.000 1.159 383 G CA 0.308 45.434 45.100 0.044 0.000 0.784 383 G HN 0.530 nan 8.290 nan 0.000 0.535 384 G N 0.194 109.050 108.800 0.093 0.000 2.291 384 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.271 384 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.271 384 G C 0.883 175.888 174.900 0.174 0.000 1.099 384 G CA 0.254 45.438 45.100 0.141 0.000 0.919 384 G HN 0.533 nan 8.290 nan 0.000 0.496 385 I N -0.091 120.502 120.570 0.038 0.000 2.454 385 I HA -0.046 4.123 4.170 -0.001 0.000 0.254 385 I C 2.430 178.504 176.117 -0.072 0.000 1.156 385 I CA 1.411 62.698 61.300 -0.022 0.000 1.433 385 I CB -0.169 37.777 38.000 -0.089 0.000 1.082 385 I HN 0.536 nan 8.210 nan 0.000 0.432 386 I N 1.074 121.604 120.570 -0.066 0.000 2.163 386 I HA -0.320 3.850 4.170 -0.001 0.000 0.243 386 I C 2.623 178.688 176.117 -0.086 0.000 1.085 386 I CA 1.896 63.135 61.300 -0.101 0.000 1.347 386 I CB -0.531 37.429 38.000 -0.067 0.000 1.044 386 I HN 0.321 nan 8.210 nan 0.000 0.408 387 R N -0.131 120.337 120.500 -0.054 0.000 2.161 387 R HA -0.074 4.266 4.340 -0.001 0.000 0.213 387 R C 1.890 178.077 176.300 -0.189 0.000 1.055 387 R CA 1.128 57.148 56.100 -0.134 0.000 0.996 387 R CB -0.599 29.600 30.300 -0.168 0.000 0.901 387 R HN 0.381 nan 8.270 nan 0.000 0.456 388 H N 0.727 119.736 119.070 -0.101 0.000 2.372 388 H HA 0.139 4.694 4.556 -0.001 0.000 0.301 388 H C 2.270 177.568 175.328 -0.051 0.000 1.065 388 H CA 1.745 57.749 56.048 -0.072 0.000 1.364 388 H CB -0.214 29.534 29.762 -0.023 0.000 1.406 388 H HN 0.420 nan 8.280 nan 0.000 0.521 389 G N 0.258 109.087 108.800 0.048 0.000 2.432 389 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.219 389 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.219 389 G C 1.867 176.786 174.900 0.031 0.000 1.135 389 G CA 0.739 45.859 45.100 0.033 0.000 0.767 389 G HN 0.504 nan 8.290 nan 0.000 0.550 390 A N 0.770 123.560 122.820 -0.049 0.000 2.076 390 A HA -0.028 4.292 4.320 -0.001 0.000 0.220 390 A C 2.256 179.821 177.584 -0.032 0.000 1.160 390 A CA 1.887 53.900 52.037 -0.040 0.000 0.653 390 A CB -0.321 18.625 19.000 -0.090 0.000 0.801 390 A HN 0.414 nan 8.150 nan 0.000 0.455 391 K N -0.961 119.374 120.400 -0.107 0.000 2.097 391 K HA -0.092 4.228 4.320 -0.001 0.000 0.206 391 K C 2.016 178.695 176.600 0.132 0.000 1.049 391 K CA 1.677 57.871 56.287 -0.154 0.000 0.933 391 K CB -0.264 32.146 32.500 -0.150 0.000 0.717 391 K HN 0.534 nan 8.250 nan 0.000 0.442 392 M N 0.535 120.232 119.600 0.161 0.000 2.099 392 M HA -0.148 4.332 4.480 -0.001 0.000 0.262 392 M C 2.101 178.559 176.300 0.264 0.000 1.067 392 M CA 1.537 56.969 55.300 0.219 0.000 1.124 392 M CB -0.278 32.483 32.600 0.268 0.000 1.353 392 M HN 0.103 nan 8.290 nan 0.000 0.410 393 L N -1.516 119.837 121.223 0.217 0.000 2.083 393 L HA -0.244 4.096 4.340 -0.001 0.000 0.209 393 L C 2.514 179.484 176.870 0.166 0.000 1.083 393 L CA 1.472 56.420 54.840 0.179 0.000 0.752 393 L CB -0.877 41.250 42.059 0.114 0.000 0.899 393 L HN 0.260 nan 8.230 nan 0.000 0.433 394 Y N 0.622 120.966 120.300 0.074 0.000 2.133 394 Y HA -0.271 4.279 4.550 -0.001 0.000 0.287 394 Y C 2.599 178.587 175.900 0.146 0.000 1.134 394 Y CA 1.534 59.690 58.100 0.093 0.000 1.133 394 Y CB -0.230 38.260 38.460 0.050 0.000 0.987 394 Y HN 0.090 nan 8.280 nan 0.000 0.502 395 A N -0.352 122.717 122.820 0.416 0.000 1.873 395 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 395 A C 2.099 179.689 177.584 0.010 0.000 1.193 395 A CA 2.071 54.237 52.037 0.214 0.000 0.629 395 A CB -1.617 17.437 19.000 0.091 0.000 0.826 395 A HN 0.708 nan 8.150 nan 0.000 0.447 396 Y N 0.279 120.625 120.300 0.077 0.000 2.200 396 Y HA -0.163 4.387 4.550 -0.001 0.000 0.290 396 Y C 3.055 178.930 175.900 -0.042 0.000 1.137 396 Y CA 1.307 59.414 58.100 0.011 0.000 1.163 396 Y CB -0.052 38.410 38.460 0.003 0.000 0.988 396 Y HN 0.301 nan 8.280 nan 0.000 0.518 397 S N -0.417 115.332 115.700 0.082 0.000 2.402 397 S HA -0.205 4.265 4.470 -0.001 0.000 0.229 397 S C 1.805 176.346 174.600 -0.098 0.000 1.021 397 S CA 1.343 59.522 58.200 -0.035 0.000 0.974 397 S CB -0.182 62.960 63.200 -0.097 0.000 0.800 397 S HN 0.499 nan 8.310 nan 0.000 0.484 398 E N 1.158 121.269 120.200 -0.149 0.000 2.230 398 E HA 0.167 4.517 4.350 -0.001 0.000 0.192 398 E C 0.691 177.255 176.600 -0.060 0.000 0.987 398 E CA 0.168 56.480 56.400 -0.148 0.000 0.841 398 E CB -0.014 29.579 29.700 -0.178 0.000 0.783 398 E HN 0.447 nan 8.360 nan 0.000 0.481 399 A N 0.590 123.395 122.820 -0.025 0.000 2.531 399 A HA 0.069 4.389 4.320 -0.001 0.000 0.236 399 A C 0.873 178.454 177.584 -0.006 0.000 1.062 399 A CA 0.726 52.756 52.037 -0.012 0.000 0.760 399 A CB 0.267 19.278 19.000 0.019 0.000 0.995 399 A HN 0.366 nan 8.150 nan 0.000 0.501 400 T N -0.657 113.889 114.554 -0.013 0.000 3.043 400 T HA 0.324 4.674 4.350 -0.001 0.000 0.272 400 T C 0.546 175.251 174.700 0.008 0.000 0.990 400 T CA 0.461 62.557 62.100 -0.006 0.000 0.897 400 T CB -1.238 67.622 68.868 -0.013 0.000 1.111 400 T HN 1.123 nan 8.240 nan 0.000 0.529 401 V N -0.604 119.317 119.914 0.012 0.000 3.376 401 V HA 0.457 4.577 4.120 -0.001 0.000 0.303 401 V C -2.753 173.362 176.094 0.036 0.000 1.100 401 V CA -2.349 59.971 62.300 0.033 0.000 1.126 401 V CB -0.380 31.466 31.823 0.038 0.000 1.085 401 V HN -0.042 nan 8.190 nan 0.000 0.480 402 P HA 0.271 nan 4.420 nan 0.000 0.268 402 P C -0.883 176.418 177.300 0.001 0.000 1.204 402 P CA 0.219 63.329 63.100 0.017 0.000 0.768 402 P CB 0.224 31.984 31.700 0.101 0.000 0.842 403 K N 3.566 123.922 120.400 -0.074 0.000 2.450 403 K HA 0.528 4.847 4.320 -0.001 0.000 0.257 403 K C -0.603 175.938 176.600 -0.099 0.000 0.953 403 K CA -0.389 55.875 56.287 -0.039 0.000 0.844 403 K CB 1.381 33.864 32.500 -0.029 0.000 1.103 403 K HN 0.397 nan 8.250 nan 0.000 0.429 404 I N 2.243 122.793 120.570 -0.033 0.000 2.418 404 I HA 0.266 4.436 4.170 -0.001 0.000 0.287 404 I C -0.458 175.654 176.117 -0.008 0.000 1.008 404 I CA -0.622 60.667 61.300 -0.017 0.000 1.104 404 I CB 2.221 40.269 38.000 0.080 0.000 1.264 404 I HN 0.447 nan 8.210 nan 0.000 0.438 405 T N 5.559 120.084 114.554 -0.047 0.000 2.824 405 T HA 0.505 4.854 4.350 -0.001 0.000 0.282 405 T C -0.434 174.277 174.700 0.019 0.000 0.993 405 T CA -0.476 61.596 62.100 -0.045 0.000 0.967 405 T CB 2.040 70.836 68.868 -0.119 0.000 0.960 405 T HN 0.166 nan 8.240 nan 0.000 0.441 406 V N 3.993 123.923 119.914 0.026 0.000 2.378 406 V HA 0.347 4.467 4.120 -0.001 0.000 0.288 406 V C -0.072 175.970 176.094 -0.087 0.000 1.016 406 V CA -0.830 61.492 62.300 0.036 0.000 0.840 406 V CB 1.728 33.571 31.823 0.033 0.000 0.994 406 V HN 0.728 nan 8.190 nan 0.000 0.431 407 V N 6.911 126.795 119.914 -0.050 0.000 2.389 407 V HA 0.225 4.345 4.120 -0.001 0.000 0.264 407 V C 1.089 177.055 176.094 -0.214 0.000 1.049 407 V CA 0.033 62.284 62.300 -0.081 0.000 0.932 407 V CB 0.978 32.798 31.823 -0.005 0.000 1.011 407 V HN 0.753 nan 8.190 nan 0.000 0.475 408 L N 3.477 124.491 121.223 -0.349 0.000 2.127 408 L HA 0.157 4.497 4.340 -0.001 0.000 0.203 408 L C 1.885 178.670 176.870 -0.142 0.000 1.080 408 L CA 1.222 55.739 54.840 -0.539 0.000 0.768 408 L CB -0.133 41.559 42.059 -0.612 0.000 0.924 408 L HN 0.650 nan 8.230 nan 0.000 0.444 409 R N -0.858 119.603 120.500 -0.065 0.000 2.899 409 R HA 0.250 4.590 4.340 -0.001 0.000 0.095 409 R C -0.511 175.803 176.300 0.023 0.000 0.792 409 R CA -0.628 55.482 56.100 0.016 0.000 0.613 409 R CB 0.561 30.892 30.300 0.050 0.000 0.531 409 R HN -0.171 nan 8.270 nan 0.000 0.341 410 K N 0.684 121.094 120.400 0.017 0.000 2.436 410 K HA 0.333 4.653 4.320 -0.001 0.000 0.275 410 K C -1.024 175.613 176.600 0.061 0.000 0.999 410 K CA 0.655 56.963 56.287 0.035 0.000 0.980 410 K CB 1.235 33.625 32.500 -0.184 0.000 0.919 410 K HN 0.466 nan 8.250 nan 0.000 0.484 411 A N 3.788 126.728 122.820 0.200 0.000 3.005 411 A HA 0.264 4.584 4.320 -0.001 0.000 0.308 411 A C -1.733 175.941 177.584 0.149 0.000 1.173 411 A CA -0.696 51.373 52.037 0.055 0.000 0.796 411 A CB 0.215 18.997 19.000 -0.364 0.000 1.325 411 A HN 0.519 nan 8.150 nan 0.000 0.467 412 Y N 1.031 121.308 120.300 -0.039 0.000 2.335 412 Y HA 0.534 5.084 4.550 -0.001 0.000 0.339 412 Y C 1.436 177.384 175.900 0.080 0.000 0.987 412 Y CA 0.286 58.387 58.100 0.001 0.000 1.140 412 Y CB 1.246 39.705 38.460 -0.003 0.000 1.173 412 Y HN 1.177 nan 8.280 nan 0.000 0.486 413 G N 2.635 111.537 108.800 0.169 0.000 2.661 413 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.327 413 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.327 413 G C 1.472 176.509 174.900 0.229 0.000 1.320 413 G CA 0.601 45.807 45.100 0.176 0.000 0.997 413 G HN 1.100 nan 8.290 nan 0.000 0.543 414 G N -0.283 108.660 108.800 0.239 0.000 2.450 414 G HA2 0.012 3.971 3.960 -0.001 0.000 0.220 414 G HA3 0.012 3.971 3.960 -0.001 0.000 0.220 414 G C 2.281 177.385 174.900 0.340 0.000 1.130 414 G CA 2.614 47.889 45.100 0.291 0.000 0.760 414 G HN 1.928 nan 8.290 nan 0.000 0.557 415 S N -0.581 115.249 115.700 0.216 0.000 2.423 415 S HA -0.143 4.327 4.470 -0.001 0.000 0.231 415 S C 2.096 176.683 174.600 -0.021 0.000 1.014 415 S CA 1.256 59.321 58.200 -0.225 0.000 0.965 415 S CB -0.570 62.280 63.200 -0.584 0.000 0.785 415 S HN 0.624 nan 8.310 nan 0.000 0.495 416 Y N 1.984 122.271 120.300 -0.022 0.000 2.220 416 Y HA 0.152 4.702 4.550 -0.001 0.000 0.291 416 Y C 1.965 177.848 175.900 -0.028 0.000 1.129 416 Y CA 1.077 59.163 58.100 -0.024 0.000 1.161 416 Y CB -0.241 38.223 38.460 0.007 0.000 0.997 416 Y HN 0.178 nan 8.280 nan 0.000 0.522 417 L N 0.445 121.534 121.223 -0.224 0.000 2.131 417 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 417 L C 2.782 179.550 176.870 -0.171 0.000 1.092 417 L CA 1.016 55.672 54.840 -0.308 0.000 0.759 417 L CB -0.855 41.145 42.059 -0.098 0.000 0.903 417 L HN 0.386 nan 8.230 nan 0.000 0.435 418 A N -0.783 122.029 122.820 -0.013 0.000 2.121 418 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 418 A C 1.969 179.574 177.584 0.036 0.000 1.154 418 A CA 1.074 53.171 52.037 0.100 0.000 0.679 418 A CB -0.226 18.912 19.000 0.229 0.000 0.795 418 A HN 0.288 nan 8.150 nan 0.000 0.458 419 M N -1.509 118.011 119.600 -0.135 0.000 2.530 419 M HA 0.166 4.645 4.480 -0.001 0.000 0.231 419 M C 0.459 176.436 176.300 -0.539 0.000 1.180 419 M CA -0.292 54.875 55.300 -0.221 0.000 0.985 419 M CB -1.314 31.218 32.600 -0.114 0.000 1.623 419 M HN 0.534 nan 8.290 nan 0.000 0.475 420 C N 4.042 122.948 119.300 -0.657 0.000 3.234 420 C HA -0.155 4.304 4.460 -0.001 0.000 0.291 420 C C 0.568 175.267 174.990 -0.485 0.000 1.089 420 C CA -0.078 58.514 59.018 -0.710 0.000 2.493 420 C CB -2.154 24.835 27.740 -1.251 0.000 1.512 420 C HN 0.840 nan 8.230 nan 0.000 0.495 421 N N 2.399 120.811 118.700 -0.479 0.000 2.495 421 N HA 0.323 5.063 4.740 -0.001 0.000 0.294 421 N C 1.092 176.452 175.510 -0.251 0.000 1.276 421 N CA 0.211 53.015 53.050 -0.410 0.000 0.973 421 N CB 0.114 38.201 38.487 -0.667 0.000 1.143 421 N HN 0.692 nan 8.380 nan 0.000 0.589 422 R N -0.408 119.994 120.500 -0.163 0.000 2.105 422 R HA -0.113 4.226 4.340 -0.001 0.000 0.239 422 R C 0.820 177.055 176.300 -0.108 0.000 1.135 422 R CA 1.918 57.945 56.100 -0.122 0.000 0.967 422 R CB -0.449 29.805 30.300 -0.076 0.000 0.861 422 R HN 0.574 nan 8.270 nan 0.000 0.442 423 D N -0.108 120.227 120.400 -0.107 0.000 2.264 423 D HA -0.112 4.528 4.640 -0.001 0.000 0.208 423 D C 0.835 177.082 176.300 -0.088 0.000 0.966 423 D CA 0.882 54.832 54.000 -0.083 0.000 0.864 423 D CB 0.137 40.895 40.800 -0.071 0.000 0.933 423 D HN 0.241 nan 8.370 nan 0.000 0.499 424 L N -0.383 120.767 121.223 -0.121 0.000 2.685 424 L HA 0.254 4.594 4.340 -0.001 0.000 0.233 424 L C 1.371 178.192 176.870 -0.081 0.000 1.173 424 L CA 0.235 55.019 54.840 -0.094 0.000 0.961 424 L CB 0.240 42.234 42.059 -0.109 0.000 1.217 424 L HN 0.078 nan 8.230 nan 0.000 0.478 425 G N -1.124 107.621 108.800 -0.091 0.000 2.141 425 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.242 425 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.242 425 G C 0.525 175.353 174.900 -0.119 0.000 0.982 425 G CA -0.056 44.993 45.100 -0.085 0.000 0.662 425 G HN 0.616 nan 8.290 nan 0.000 0.527 426 A N 0.098 122.824 122.820 -0.156 0.000 2.511 426 A HA 0.495 4.815 4.320 -0.001 0.000 0.242 426 A C 1.231 178.682 177.584 -0.222 0.000 1.069 426 A CA 0.871 52.795 52.037 -0.188 0.000 0.763 426 A CB 0.290 19.167 19.000 -0.206 0.000 1.001 426 A HN 0.279 nan 8.150 nan 0.000 0.498 427 D N 0.852 121.060 120.400 -0.320 0.000 2.249 427 D HA 0.226 4.866 4.640 -0.001 0.000 0.205 427 D C 0.575 176.627 176.300 -0.414 0.000 0.962 427 D CA 1.680 55.364 54.000 -0.527 0.000 0.860 427 D CB 0.261 40.384 40.800 -1.129 0.000 0.955 427 D HN 0.688 nan 8.370 nan 0.000 0.505 428 A N 0.523 123.152 122.820 -0.318 0.000 2.488 428 A HA 0.529 4.848 4.320 -0.001 0.000 0.295 428 A C -1.141 176.187 177.584 -0.427 0.000 1.045 428 A CA -0.534 51.311 52.037 -0.320 0.000 0.703 428 A CB 1.921 20.826 19.000 -0.158 0.000 1.271 428 A HN -0.094 nan 8.150 nan 0.000 0.400 429 V N 2.501 122.077 119.914 -0.563 0.000 2.577 429 V HA 0.548 4.668 4.120 -0.001 0.000 0.303 429 V C -1.380 174.369 176.094 -0.576 0.000 1.042 429 V CA -0.450 61.598 62.300 -0.421 0.000 0.872 429 V CB 1.312 33.020 31.823 -0.190 0.000 0.998 429 V HN 0.805 nan 8.190 nan 0.000 0.423 430 Y N 2.064 122.389 120.300 0.041 0.000 2.446 430 Y HA 0.801 5.351 4.550 -0.001 0.000 0.345 430 Y C 0.333 176.278 175.900 0.075 0.000 0.984 430 Y CA -0.840 57.300 58.100 0.067 0.000 1.058 430 Y CB 2.213 40.734 38.460 0.102 0.000 1.220 430 Y HN 0.712 nan 8.280 nan 0.000 0.455 431 A N 2.489 125.446 122.820 0.229 0.000 2.303 431 A HA 0.580 4.900 4.320 -0.001 0.000 0.320 431 A C -1.360 176.382 177.584 0.263 0.000 1.192 431 A CA -0.650 51.484 52.037 0.163 0.000 0.821 431 A CB 0.420 19.446 19.000 0.043 0.000 1.188 431 A HN 0.725 nan 8.150 nan 0.000 0.492 432 W N 2.408 123.703 121.300 -0.008 0.000 2.049 432 W HA 0.397 5.057 4.660 -0.001 0.000 0.356 432 W C -1.856 174.626 176.519 -0.062 0.000 1.323 432 W CA -1.330 55.997 57.345 -0.030 0.000 1.336 432 W CB -0.039 29.404 29.460 -0.027 0.000 1.176 432 W HN 0.502 nan 8.180 nan 0.000 0.623 433 P HA -0.122 nan 4.420 nan 0.000 0.230 433 P C 1.004 178.345 177.300 0.069 0.000 1.158 433 P CA 1.688 64.802 63.100 0.022 0.000 0.769 433 P CB 0.124 31.823 31.700 -0.002 0.000 0.807 434 S N -2.052 113.735 115.700 0.145 0.000 2.556 434 S HA 0.351 4.821 4.470 -0.001 0.000 0.216 434 S C 1.029 175.690 174.600 0.103 0.000 0.970 434 S CA -0.414 57.862 58.200 0.128 0.000 0.912 434 S CB -0.577 62.722 63.200 0.166 0.000 0.790 434 S HN 0.070 nan 8.310 nan 0.000 0.504 435 A N 1.783 124.658 122.820 0.091 0.000 2.520 435 A HA 0.312 4.631 4.320 -0.001 0.000 0.245 435 A C 0.349 177.943 177.584 0.017 0.000 1.072 435 A CA -0.030 52.029 52.037 0.037 0.000 0.761 435 A CB -0.049 18.961 19.000 0.017 0.000 1.004 435 A HN 0.526 nan 8.150 nan 0.000 0.499 436 E N 3.023 123.235 120.200 0.021 0.000 3.037 436 E HA 0.372 4.722 4.350 -0.001 0.000 0.220 436 E C -1.139 175.443 176.600 -0.029 0.000 1.142 436 E CA -0.227 56.200 56.400 0.044 0.000 0.888 436 E CB 0.260 30.057 29.700 0.162 0.000 1.329 436 E HN 0.694 nan 8.360 nan 0.000 0.409 437 I N 2.579 123.046 120.570 -0.173 0.000 2.396 437 I HA 0.398 4.568 4.170 -0.001 0.000 0.289 437 I C 0.145 176.064 176.117 -0.330 0.000 1.056 437 I CA 0.013 61.085 61.300 -0.380 0.000 1.365 437 I CB 1.151 38.862 38.000 -0.481 0.000 1.407 437 I HN 0.376 nan 8.210 nan 0.000 0.509 438 A N 5.025 127.590 122.820 -0.425 0.000 2.594 438 A HA 0.418 4.738 4.320 -0.001 0.000 0.295 438 A C 0.188 177.568 177.584 -0.340 0.000 1.071 438 A CA -0.492 51.296 52.037 -0.415 0.000 0.685 438 A CB 1.546 20.192 19.000 -0.589 0.000 1.285 438 A HN 0.449 nan 8.150 nan 0.000 0.405 439 V N 1.414 121.196 119.914 -0.220 0.000 2.515 439 V HA 0.115 4.235 4.120 -0.001 0.000 0.250 439 V C 0.648 176.691 176.094 -0.086 0.000 1.058 439 V CA 2.902 65.134 62.300 -0.114 0.000 1.064 439 V CB -0.753 31.008 31.823 -0.102 0.000 0.675 439 V HN 1.039 nan 8.190 nan 0.000 0.461 440 M N -2.629 116.883 119.600 -0.145 0.000 3.012 440 M HA 0.532 5.012 4.480 -0.001 0.000 0.272 440 M C -0.120 176.103 176.300 -0.128 0.000 1.187 440 M CA -0.239 55.014 55.300 -0.078 0.000 0.813 440 M CB 1.011 33.616 32.600 0.009 0.000 1.626 440 M HN -0.029 nan 8.290 nan 0.000 0.507 441 G N 0.477 109.342 108.800 0.108 0.000 2.380 441 G HA2 0.428 4.387 3.960 -0.001 0.000 0.242 441 G HA3 0.428 4.387 3.960 -0.001 0.000 0.242 441 G C 0.832 175.793 174.900 0.103 0.000 1.298 441 G CA 0.048 45.278 45.100 0.216 0.000 0.878 441 G HN 1.078 nan 8.290 nan 0.000 0.542 442 A N 1.609 124.529 122.820 0.166 0.000 1.917 442 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 442 A C 2.086 179.688 177.584 0.030 0.000 1.182 442 A CA 2.164 54.309 52.037 0.181 0.000 0.633 442 A CB -0.496 18.666 19.000 0.270 0.000 0.819 442 A HN 0.825 nan 8.150 nan 0.000 0.448 443 E N -0.707 119.529 120.200 0.059 0.000 2.031 443 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 443 E C 2.115 178.717 176.600 0.003 0.000 0.994 443 E CA 1.221 57.641 56.400 0.034 0.000 0.800 443 E CB -0.557 29.170 29.700 0.045 0.000 0.752 443 E HN 0.472 nan 8.360 nan 0.000 0.447 444 G N 0.441 109.244 108.800 0.004 0.000 2.450 444 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.220 444 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.220 444 G C 1.601 176.454 174.900 -0.079 0.000 1.130 444 G CA 1.020 46.110 45.100 -0.016 0.000 0.760 444 G HN 0.443 nan 8.290 nan 0.000 0.557 445 A N 1.333 124.047 122.820 -0.177 0.000 1.845 445 A HA 0.274 4.594 4.320 -0.001 0.000 0.215 445 A C 2.874 180.309 177.584 -0.247 0.000 1.195 445 A CA 2.359 54.166 52.037 -0.383 0.000 0.616 445 A CB -1.023 17.350 19.000 -1.046 0.000 0.832 445 A HN 0.837 nan 8.150 nan 0.000 0.443 446 A N 0.612 123.388 122.820 -0.073 0.000 1.908 446 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 446 A C 1.733 179.439 177.584 0.203 0.000 1.181 446 A CA 1.737 53.957 52.037 0.306 0.000 0.627 446 A CB -1.167 17.970 19.000 0.228 0.000 0.818 446 A HN 0.754 nan 8.150 nan 0.000 0.445 447 N N -0.697 118.042 118.700 0.066 0.000 2.588 447 N HA -0.056 4.684 4.740 -0.001 0.000 0.190 447 N C 0.985 176.499 175.510 0.007 0.000 1.094 447 N CA 0.904 53.978 53.050 0.040 0.000 0.921 447 N CB -0.001 38.494 38.487 0.014 0.000 0.959 447 N HN 0.404 nan 8.380 nan 0.000 0.448 448 V N -0.132 119.760 119.914 -0.037 0.000 2.996 448 V HA 0.059 4.179 4.120 -0.001 0.000 0.235 448 V C 1.879 177.886 176.094 -0.145 0.000 1.205 448 V CA 0.151 62.404 62.300 -0.079 0.000 1.225 448 V CB 0.028 31.794 31.823 -0.096 0.000 0.995 448 V HN 0.132 nan 8.190 nan 0.000 0.484 449 I N 0.166 120.564 120.570 -0.286 0.000 2.202 449 I HA -0.156 4.014 4.170 -0.001 0.000 0.242 449 I C 1.321 177.080 176.117 -0.597 0.000 1.091 449 I CA 2.045 63.007 61.300 -0.564 0.000 1.368 449 I CB -0.142 37.224 38.000 -1.058 0.000 1.058 449 I HN 0.303 nan 8.210 nan 0.000 0.410 450 F N 1.173 121.113 119.950 -0.016 0.000 2.837 450 F HA 0.265 4.792 4.527 -0.001 0.000 0.298 450 F C 1.806 177.601 175.800 -0.008 0.000 1.161 450 F CA -0.640 57.357 58.000 -0.004 0.000 1.353 450 F CB -0.689 38.312 39.000 0.002 0.000 0.951 450 F HN -0.049 nan 8.300 nan 0.000 0.508 451 R N 1.163 121.712 120.500 0.083 0.000 2.140 451 R HA -0.188 4.151 4.340 -0.001 0.000 0.250 451 R C 0.112 176.450 176.300 0.064 0.000 1.150 451 R CA 1.382 57.516 56.100 0.057 0.000 0.966 451 R CB -0.737 29.571 30.300 0.014 0.000 0.869 451 R HN 0.238 nan 8.270 nan 0.000 0.445 452 K N 2.072 122.511 120.400 0.065 0.000 2.220 452 K HA 0.100 4.420 4.320 -0.001 0.000 0.283 452 K C -0.594 176.052 176.600 0.077 0.000 1.098 452 K CA -0.181 56.140 56.287 0.057 0.000 0.928 452 K CB 0.791 33.317 32.500 0.043 0.000 1.214 452 K HN 0.169 nan 8.250 nan 0.000 0.442 461 D N -0.709 119.687 120.400 -0.008 0.000 2.310 461 D HA 0.002 4.641 4.640 -0.001 0.000 0.212 461 D C 1.371 177.662 176.300 -0.015 0.000 0.965 461 D CA 1.342 55.336 54.000 -0.009 0.000 0.879 461 D CB -0.124 40.672 40.800 -0.006 0.000 0.921 461 D HN 0.422 nan 8.370 nan 0.000 0.510 462 A N -0.204 122.605 122.820 -0.018 0.000 2.168 462 A HA -0.043 4.277 4.320 -0.001 0.000 0.215 462 A C 2.025 179.585 177.584 -0.040 0.000 1.152 462 A CA 0.481 52.503 52.037 -0.025 0.000 0.716 462 A CB -0.401 18.586 19.000 -0.021 0.000 0.794 462 A HN 0.219 nan 8.150 nan 0.000 0.465 463 M N -0.388 119.188 119.600 -0.040 0.000 2.132 463 M HA -0.103 4.377 4.480 -0.001 0.000 0.263 463 M C 2.207 178.450 176.300 -0.095 0.000 1.065 463 M CA 1.735 56.997 55.300 -0.063 0.000 1.122 463 M CB -0.892 31.683 32.600 -0.041 0.000 1.365 463 M HN 0.648 nan 8.290 nan 0.000 0.411 464 R N 0.033 120.495 120.500 -0.062 0.000 2.070 464 R HA -0.116 4.224 4.340 -0.001 0.000 0.233 464 R C 2.071 178.330 176.300 -0.069 0.000 1.137 464 R CA 1.996 58.060 56.100 -0.060 0.000 0.945 464 R CB -0.403 29.884 30.300 -0.021 0.000 0.845 464 R HN 0.292 nan 8.270 nan 0.000 0.430 465 A N 0.966 123.758 122.820 -0.046 0.000 1.978 465 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 465 A C 2.102 179.654 177.584 -0.053 0.000 1.170 465 A CA 1.616 53.632 52.037 -0.035 0.000 0.636 465 A CB -0.571 18.416 19.000 -0.022 0.000 0.810 465 A HN 0.561 nan 8.150 nan 0.000 0.448 466 E N 0.132 120.285 120.200 -0.078 0.000 2.072 466 E HA -0.159 4.191 4.350 -0.001 0.000 0.190 466 E C 1.564 178.073 176.600 -0.151 0.000 0.982 466 E CA 0.982 57.325 56.400 -0.094 0.000 0.803 466 E CB -0.148 29.497 29.700 -0.093 0.000 0.755 466 E HN 0.350 nan 8.360 nan 0.000 0.453 467 K N 0.693 120.938 120.400 -0.260 0.000 2.148 467 K HA -0.029 4.291 4.320 -0.001 0.000 0.204 467 K C 2.318 178.779 176.600 -0.233 0.000 1.050 467 K CA 0.470 56.463 56.287 -0.490 0.000 0.942 467 K CB -0.362 31.534 32.500 -1.006 0.000 0.724 467 K HN 0.285 nan 8.250 nan 0.000 0.446 468 I N 0.804 121.314 120.570 -0.100 0.000 2.142 468 I HA -0.294 3.876 4.170 -0.001 0.000 0.240 468 I C 2.440 178.599 176.117 0.071 0.000 1.078 468 I CA 1.351 62.668 61.300 0.028 0.000 1.343 468 I CB -0.246 37.769 38.000 0.025 0.000 1.046 468 I HN 0.145 nan 8.210 nan 0.000 0.405 469 E N 1.196 121.407 120.200 0.019 0.000 2.118 469 E HA -0.292 4.058 4.350 -0.001 0.000 0.195 469 E C 1.963 178.579 176.600 0.027 0.000 0.992 469 E CA 1.659 58.073 56.400 0.023 0.000 0.804 469 E CB -0.102 29.595 29.700 -0.004 0.000 0.741 469 E HN 0.417 nan 8.360 nan 0.000 0.458 470 E N -1.330 118.874 120.200 0.007 0.000 2.031 470 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 470 E C 1.896 178.547 176.600 0.086 0.000 0.994 470 E CA 1.196 57.604 56.400 0.012 0.000 0.800 470 E CB -0.336 29.340 29.700 -0.040 0.000 0.752 470 E HN 0.431 nan 8.360 nan 0.000 0.447 471 Y N 1.203 121.540 120.300 0.062 0.000 2.181 471 Y HA -0.269 4.280 4.550 -0.001 0.000 0.288 471 Y C 2.466 178.441 175.900 0.124 0.000 1.146 471 Y CA 2.190 60.387 58.100 0.163 0.000 1.164 471 Y CB -0.306 38.303 38.460 0.248 0.000 0.982 471 Y HN 0.109 nan 8.280 nan 0.000 0.515 472 Q N 0.722 120.643 119.800 0.201 0.000 2.045 472 Q HA -0.226 4.114 4.340 -0.001 0.000 0.206 472 Q C 1.784 177.792 176.000 0.013 0.000 0.991 472 Q CA 2.425 58.294 55.803 0.110 0.000 0.851 472 Q CB -0.463 28.344 28.738 0.114 0.000 0.911 472 Q HN 0.461 nan 8.270 nan 0.000 0.418 473 N N -0.363 118.332 118.700 -0.009 0.000 2.309 473 N HA -0.071 4.669 4.740 -0.001 0.000 0.182 473 N C 1.338 176.778 175.510 -0.117 0.000 1.018 473 N CA 1.183 54.209 53.050 -0.041 0.000 0.876 473 N CB -0.345 38.120 38.487 -0.036 0.000 0.972 473 N HN 0.406 nan 8.380 nan 0.000 0.434 474 A N -0.580 122.108 122.820 -0.220 0.000 1.970 474 A HA 0.079 4.398 4.320 -0.001 0.000 0.216 474 A C 1.292 178.491 177.584 -0.641 0.000 1.170 474 A CA 0.925 52.680 52.037 -0.469 0.000 0.645 474 A CB -0.118 18.502 19.000 -0.632 0.000 0.816 474 A HN 0.182 nan 8.150 nan 0.000 0.447 475 F N -1.512 118.292 119.950 -0.243 0.000 2.729 475 F HA 0.191 4.717 4.527 -0.001 0.000 0.304 475 F C 0.791 176.485 175.800 -0.177 0.000 1.008 475 F CA -0.183 57.669 58.000 -0.247 0.000 1.188 475 F CB 0.048 38.791 39.000 -0.427 0.000 0.980 475 F HN 0.052 nan 8.300 nan 0.000 0.627 476 N N 0.627 119.346 118.700 0.032 0.000 2.362 476 N HA 0.058 4.797 4.740 -0.001 0.000 0.211 476 N C 0.250 175.769 175.510 0.017 0.000 1.170 476 N CA 0.387 53.437 53.050 -0.000 0.000 0.828 476 N CB -0.386 38.098 38.487 -0.005 0.000 1.034 476 N HN 0.250 nan 8.380 nan 0.000 0.475 477 T N -3.411 111.164 114.554 0.034 0.000 2.925 477 T HA 0.407 4.757 4.350 -0.001 0.000 0.285 477 T C -1.919 172.792 174.700 0.019 0.000 1.021 477 T CA -1.995 60.141 62.100 0.061 0.000 1.042 477 T CB 2.583 71.534 68.868 0.139 0.000 1.037 477 T HN -0.279 nan 8.240 nan 0.000 0.481 478 P HA -0.083 nan 4.420 nan 0.000 0.217 478 P C 0.734 177.894 177.300 -0.233 0.000 1.148 478 P CA 1.200 64.186 63.100 -0.190 0.000 0.828 478 P CB -0.230 31.270 31.700 -0.333 0.000 0.783 479 Y N -1.325 118.984 120.300 0.016 0.000 2.352 479 Y HA -0.112 4.438 4.550 -0.001 0.000 0.292 479 Y C 2.306 178.210 175.900 0.006 0.000 1.136 479 Y CA 0.590 58.697 58.100 0.011 0.000 1.227 479 Y CB -1.140 37.321 38.460 0.002 0.000 0.991 479 Y HN -0.214 nan 8.280 nan 0.000 0.545 480 V N -0.545 119.443 119.914 0.122 0.000 2.488 480 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 480 V C 2.475 178.604 176.094 0.060 0.000 1.046 480 V CA 1.375 63.722 62.300 0.079 0.000 1.053 480 V CB -1.165 30.695 31.823 0.062 0.000 0.679 480 V HN 0.428 nan 8.190 nan 0.000 0.458 481 A N 0.407 123.243 122.820 0.027 0.000 1.908 481 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 481 A C 2.406 179.999 177.584 0.015 0.000 1.181 481 A CA 2.227 54.267 52.037 0.006 0.000 0.627 481 A CB -0.768 18.210 19.000 -0.035 0.000 0.818 481 A HN 0.560 nan 8.150 nan 0.000 0.445 482 A N -0.372 122.454 122.820 0.009 0.000 1.930 482 A HA 0.244 4.564 4.320 -0.001 0.000 0.217 482 A C 2.465 180.076 177.584 0.045 0.000 1.175 482 A CA 1.792 53.842 52.037 0.021 0.000 0.627 482 A CB -0.910 18.098 19.000 0.012 0.000 0.815 482 A HN 1.050 nan 8.150 nan 0.000 0.443 483 A N -0.347 122.510 122.820 0.061 0.000 1.940 483 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 483 A C 2.072 179.683 177.584 0.046 0.000 1.176 483 A CA 1.392 53.464 52.037 0.058 0.000 0.631 483 A CB -0.357 18.679 19.000 0.060 0.000 0.814 483 A HN 0.354 nan 8.150 nan 0.000 0.446 484 R N -1.311 119.217 120.500 0.046 0.000 2.299 484 R HA 0.103 4.443 4.340 -0.001 0.000 0.197 484 R C 1.358 177.676 176.300 0.031 0.000 0.971 484 R CA 0.747 56.872 56.100 0.042 0.000 1.030 484 R CB -0.748 29.583 30.300 0.051 0.000 0.932 484 R HN 0.887 nan 8.270 nan 0.000 0.477 485 G N 1.114 109.930 108.800 0.027 0.000 2.143 485 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.249 485 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.249 485 G C 0.779 175.684 174.900 0.009 0.000 0.981 485 G CA 0.489 45.600 45.100 0.017 0.000 0.665 485 G HN 0.392 nan 8.290 nan 0.000 0.528 486 Q N -0.828 118.983 119.800 0.019 0.000 2.311 486 Q HA 0.238 4.578 4.340 -0.001 0.000 0.203 486 Q C 1.321 177.329 176.000 0.012 0.000 0.954 486 Q CA 1.420 57.240 55.803 0.029 0.000 0.885 486 Q CB 0.355 29.130 28.738 0.062 0.000 0.963 486 Q HN 1.081 nan 8.270 nan 0.000 0.471 487 V N -2.948 116.963 119.914 -0.006 0.000 2.823 487 V HA 0.286 4.406 4.120 -0.001 0.000 0.312 487 V C -0.165 175.903 176.094 -0.044 0.000 1.072 487 V CA -0.875 61.403 62.300 -0.038 0.000 0.937 487 V CB 2.003 33.819 31.823 -0.011 0.000 1.013 487 V HN -0.157 nan 8.190 nan 0.000 0.430 488 D N 1.105 121.443 120.400 -0.104 0.000 2.183 488 D HA 0.143 4.782 4.640 -0.001 0.000 0.203 488 D C 0.279 176.609 176.300 0.051 0.000 0.969 488 D CA 1.684 55.655 54.000 -0.047 0.000 0.842 488 D CB 0.276 41.008 40.800 -0.113 0.000 0.957 488 D HN 0.845 nan 8.370 nan 0.000 0.484 489 D N -1.633 118.826 120.400 0.098 0.000 2.671 489 D HA 0.197 4.837 4.640 -0.001 0.000 0.273 489 D C -1.553 174.820 176.300 0.123 0.000 1.264 489 D CA -0.618 53.464 54.000 0.137 0.000 0.788 489 D CB 1.747 42.678 40.800 0.219 0.000 1.324 489 D HN -0.322 nan 8.370 nan 0.000 0.424 490 V N 2.152 122.096 119.914 0.051 0.000 2.483 490 V HA 0.641 4.761 4.120 -0.001 0.000 0.295 490 V C 0.331 176.440 176.094 0.025 0.000 1.035 490 V CA -0.579 61.711 62.300 -0.016 0.000 0.896 490 V CB 1.095 32.790 31.823 -0.214 0.000 0.986 490 V HN 0.509 nan 8.190 nan 0.000 0.447 491 I N -0.038 120.554 120.570 0.037 0.000 3.042 491 I HA 0.692 4.862 4.170 -0.001 0.000 0.310 491 I C -0.799 175.235 176.117 -0.139 0.000 1.117 491 I CA -0.906 60.379 61.300 -0.025 0.000 1.003 491 I CB 2.246 40.236 38.000 -0.017 0.000 1.228 491 I HN 0.455 nan 8.210 nan 0.000 0.443 492 D N 3.857 124.151 120.400 -0.177 0.000 2.343 492 D HA 0.288 4.927 4.640 -0.001 0.000 0.255 492 D C -1.845 174.187 176.300 -0.447 0.000 1.187 492 D CA -2.182 51.658 54.000 -0.266 0.000 0.875 492 D CB 1.704 42.397 40.800 -0.178 0.000 1.136 492 D HN 0.297 nan 8.370 nan 0.000 0.469 493 P HA -0.154 nan 4.420 nan 0.000 0.217 493 P C 0.884 177.844 177.300 -0.566 0.000 1.148 493 P CA 1.596 63.902 63.100 -1.323 0.000 0.828 493 P CB 0.154 30.697 31.700 -1.928 0.000 0.783 494 A N -0.426 122.164 122.820 -0.382 0.000 2.070 494 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 494 A C 1.539 179.040 177.584 -0.139 0.000 1.159 494 A CA 1.654 53.567 52.037 -0.207 0.000 0.656 494 A CB -0.949 17.952 19.000 -0.165 0.000 0.800 494 A HN 0.117 nan 8.150 nan 0.000 0.453 495 D N -1.014 119.294 120.400 -0.153 0.000 2.358 495 D HA 0.072 4.712 4.640 -0.001 0.000 0.224 495 D C 1.216 177.462 176.300 -0.089 0.000 1.123 495 D CA 0.475 54.408 54.000 -0.111 0.000 0.833 495 D CB -0.010 40.719 40.800 -0.119 0.000 0.946 495 D HN 0.300 nan 8.370 nan 0.000 0.505 496 T N 0.618 115.154 114.554 -0.030 0.000 2.684 496 T HA -0.206 4.144 4.350 -0.001 0.000 0.267 496 T C 1.965 176.675 174.700 0.017 0.000 1.036 496 T CA 1.038 63.180 62.100 0.071 0.000 1.148 496 T CB 0.148 69.196 68.868 0.300 0.000 0.863 496 T HN 0.215 nan 8.240 nan 0.000 0.436 497 R N 0.925 121.433 120.500 0.014 0.000 2.083 497 R HA -0.108 4.232 4.340 -0.001 0.000 0.237 497 R C 2.621 178.905 176.300 -0.027 0.000 1.137 497 R CA 1.741 57.839 56.100 -0.002 0.000 0.951 497 R CB -0.205 30.087 30.300 -0.014 0.000 0.851 497 R HN 0.289 nan 8.270 nan 0.000 0.434 498 R N 0.334 120.806 120.500 -0.047 0.000 2.081 498 R HA -0.124 4.216 4.340 -0.001 0.000 0.235 498 R C 1.853 178.108 176.300 -0.074 0.000 1.131 498 R CA 1.605 57.673 56.100 -0.052 0.000 0.960 498 R CB 0.011 30.277 30.300 -0.057 0.000 0.856 498 R HN 0.089 nan 8.270 nan 0.000 0.436 499 K N 0.596 120.905 120.400 -0.151 0.000 2.057 499 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 499 K C 2.110 178.626 176.600 -0.140 0.000 1.049 499 K CA 1.372 57.474 56.287 -0.308 0.000 0.931 499 K CB -0.296 31.781 32.500 -0.705 0.000 0.714 499 K HN 0.346 nan 8.250 nan 0.000 0.440 500 I N 0.909 121.456 120.570 -0.038 0.000 2.202 500 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 500 I C 2.482 178.650 176.117 0.085 0.000 1.091 500 I CA 1.067 62.416 61.300 0.083 0.000 1.368 500 I CB -0.443 37.603 38.000 0.077 0.000 1.058 500 I HN 0.036 nan 8.210 nan 0.000 0.410 501 A N -0.108 122.736 122.820 0.041 0.000 1.908 501 A HA -0.273 4.047 4.320 -0.001 0.000 0.218 501 A C 2.502 180.124 177.584 0.063 0.000 1.181 501 A CA 2.428 54.489 52.037 0.039 0.000 0.627 501 A CB -0.887 18.117 19.000 0.007 0.000 0.818 501 A HN 0.408 nan 8.150 nan 0.000 0.445 502 S N -0.707 115.027 115.700 0.057 0.000 2.383 502 S HA 0.004 4.473 4.470 -0.001 0.000 0.227 502 S C 2.154 176.833 174.600 0.131 0.000 1.026 502 S CA 1.496 59.739 58.200 0.073 0.000 0.981 502 S CB -0.456 62.775 63.200 0.051 0.000 0.818 502 S HN 0.809 nan 8.310 nan 0.000 0.472 503 A N 1.404 124.345 122.820 0.201 0.000 1.898 503 A HA 0.096 4.415 4.320 -0.001 0.000 0.216 503 A C 2.190 179.973 177.584 0.330 0.000 1.181 503 A CA 1.279 53.516 52.037 0.334 0.000 0.620 503 A CB -0.802 18.430 19.000 0.386 0.000 0.819 503 A HN 0.561 nan 8.150 nan 0.000 0.442 504 L N -0.723 120.632 121.223 0.221 0.000 2.042 504 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 504 L C 2.689 179.662 176.870 0.172 0.000 1.076 504 L CA 1.781 56.736 54.840 0.191 0.000 0.749 504 L CB -0.428 41.706 42.059 0.126 0.000 0.893 504 L HN 0.504 nan 8.230 nan 0.000 0.432 505 E N 0.042 120.320 120.200 0.131 0.000 2.051 505 E HA -0.256 4.093 4.350 -0.001 0.000 0.192 505 E C 2.150 178.783 176.600 0.055 0.000 0.991 505 E CA 1.470 57.929 56.400 0.100 0.000 0.799 505 E CB -0.175 29.571 29.700 0.077 0.000 0.748 505 E HN 0.126 nan 8.360 nan 0.000 0.449 506 M N -0.410 119.194 119.600 0.008 0.000 2.175 506 M HA -0.086 4.394 4.480 -0.001 0.000 0.264 506 M C 1.039 177.169 176.300 -0.283 0.000 1.063 506 M CA 1.447 56.651 55.300 -0.160 0.000 1.119 506 M CB -0.573 31.863 32.600 -0.274 0.000 1.377 506 M HN 0.207 nan 8.290 nan 0.000 0.415 507 Y N -0.470 119.870 120.300 0.067 0.000 2.471 507 Y HA 0.245 4.794 4.550 -0.001 0.000 0.286 507 Y C 2.011 177.952 175.900 0.069 0.000 1.188 507 Y CA 0.438 58.575 58.100 0.062 0.000 1.286 507 Y CB -0.955 37.541 38.460 0.061 0.000 1.072 507 Y HN 0.280 nan 8.280 nan 0.000 0.517 508 A N -0.343 122.562 122.820 0.141 0.000 2.121 508 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 508 A C 1.948 179.594 177.584 0.103 0.000 1.154 508 A CA 1.837 53.958 52.037 0.139 0.000 0.679 508 A CB -0.792 18.292 19.000 0.140 0.000 0.795 508 A HN 0.384 nan 8.150 nan 0.000 0.458 509 T N -2.955 111.640 114.554 0.070 0.000 3.176 509 T HA 0.256 4.606 4.350 -0.001 0.000 0.263 509 T C 0.404 175.143 174.700 0.065 0.000 1.021 509 T CA -0.263 61.868 62.100 0.051 0.000 0.905 509 T CB -0.320 68.558 68.868 0.017 0.000 1.057 509 T HN 0.380 nan 8.240 nan 0.000 0.558 510 K N 2.266 122.736 120.400 0.117 0.000 2.472 510 K HA 0.066 4.386 4.320 -0.001 0.000 0.280 510 K C -0.543 176.112 176.600 0.092 0.000 1.028 510 K CA -0.072 56.304 56.287 0.148 0.000 1.045 510 K CB 0.341 32.981 32.500 0.233 0.000 0.902 510 K HN 0.062 nan 8.250 nan 0.000 0.478 511 R N 4.333 124.877 120.500 0.073 0.000 2.467 511 R HA 0.135 4.475 4.340 -0.001 0.000 0.299 511 R C -1.110 175.215 176.300 0.041 0.000 1.120 511 R CA -0.501 55.627 56.100 0.047 0.000 0.940 511 R CB 1.421 31.742 30.300 0.034 0.000 1.161 511 R HN 0.728 nan 8.270 nan 0.000 0.506 512 Q N 1.349 121.169 119.800 0.032 0.000 2.330 512 Q HA 0.400 4.739 4.340 -0.001 0.000 0.269 512 Q C -1.038 174.966 176.000 0.006 0.000 1.022 512 Q CA -0.321 55.495 55.803 0.021 0.000 0.796 512 Q CB 2.129 30.879 28.738 0.021 0.000 1.271 512 Q HN 0.392 nan 8.270 nan 0.000 0.450 513 T N 2.477 117.033 114.554 0.002 0.000 2.925 513 T HA 0.603 4.953 4.350 -0.001 0.000 0.285 513 T C -0.675 174.019 174.700 -0.011 0.000 1.021 513 T CA -0.591 61.506 62.100 -0.005 0.000 1.042 513 T CB 0.767 69.632 68.868 -0.003 0.000 1.037 513 T HN 0.531 nan 8.240 nan 0.000 0.481 514 R N 2.359 122.849 120.500 -0.016 0.000 2.856 514 R HA 0.554 4.893 4.340 -0.001 0.000 0.258 514 R C -2.425 173.865 176.300 -0.017 0.000 1.066 514 R CA -2.061 54.027 56.100 -0.020 0.000 1.045 514 R CB -0.236 30.049 30.300 -0.025 0.000 1.178 514 R HN 0.537 nan 8.270 nan 0.000 0.499 515 P HA 0.142 nan 4.420 nan 0.000 0.271 515 P C -0.871 176.420 177.300 -0.014 0.000 1.216 515 P CA -0.126 62.965 63.100 -0.015 0.000 0.776 515 P CB 0.503 32.194 31.700 -0.015 0.000 0.881 516 A N 3.566 126.377 122.820 -0.015 0.000 2.524 516 A HA 0.400 4.720 4.320 -0.001 0.000 0.250 516 A C 0.344 177.913 177.584 -0.024 0.000 1.078 516 A CA 0.502 52.529 52.037 -0.018 0.000 0.761 516 A CB -0.535 18.455 19.000 -0.016 0.000 1.012 516 A HN 0.649 nan 8.150 nan 0.000 0.500 517 K N 1.429 121.811 120.400 -0.030 0.000 2.610 517 K HA 0.327 4.647 4.320 -0.001 0.000 0.278 517 K C -0.362 176.194 176.600 -0.074 0.000 0.964 517 K CA -0.890 55.364 56.287 -0.054 0.000 0.859 517 K CB 1.029 33.507 32.500 -0.037 0.000 1.434 517 K HN 0.295 nan 8.250 nan 0.000 0.410 518 K N 0.170 120.474 120.400 -0.159 0.000 2.057 518 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 518 K C -0.081 176.466 176.600 -0.089 0.000 1.049 518 K CA 2.024 58.209 56.287 -0.168 0.000 0.931 518 K CB -0.367 31.945 32.500 -0.312 0.000 0.714 518 K HN 0.837 nan 8.250 nan 0.000 0.440 519 H N -4.336 114.746 119.070 0.021 0.000 2.919 519 H HA 0.370 4.926 4.556 -0.001 0.000 0.270 519 H C -0.353 175.023 175.328 0.080 0.000 1.412 519 H CA -0.701 55.370 56.048 0.039 0.000 1.261 519 H CB 0.205 29.978 29.762 0.018 0.000 1.850 519 H HN 0.042 nan 8.280 nan 0.000 0.478 520 G N -0.485 108.532 108.800 0.360 0.000 2.525 520 G HA2 0.310 4.270 3.960 -0.001 0.000 0.287 520 G HA3 0.310 4.270 3.960 -0.001 0.000 0.287 520 G C -0.620 174.514 174.900 0.391 0.000 1.350 520 G CA -0.972 44.353 45.100 0.374 0.000 1.039 520 G HN 0.682 nan 8.290 nan 0.000 0.513 521 N N 0.144 119.019 118.700 0.293 0.000 2.936 521 N HA 0.152 4.891 4.740 -0.001 0.000 0.243 521 N C -0.987 174.459 175.510 -0.107 0.000 1.149 521 N CA -0.320 52.804 53.050 0.123 0.000 0.914 521 N CB 0.970 39.517 38.487 0.101 0.000 1.179 521 N HN 0.358 nan 8.380 nan 0.000 0.502 522 F N 3.889 123.537 119.950 -0.503 0.000 2.578 522 F HA 0.124 4.650 4.527 -0.000 0.000 0.376 522 F C -1.309 174.201 175.800 -0.483 0.000 1.085 522 F CA -1.019 56.424 58.000 -0.928 0.000 1.260 522 F CB 0.502 39.077 39.000 -0.708 0.000 1.095 522 F HN 0.309 nan 8.300 nan 0.000 0.573 523 P HA 0.032 nan 4.420 nan 0.000 0.267 523 P C -0.709 176.234 177.300 -0.595 0.000 1.200 523 P CA -0.277 62.420 63.100 -0.672 0.000 0.772 523 P CB 0.623 31.968 31.700 -0.591 0.000 0.855 524 C N 0.000 119.091 119.300 -0.348 0.000 2.653 524 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 524 C CA 0.000 58.868 59.018 -0.250 0.000 1.963 524 C CB 0.000 27.654 27.740 -0.143 0.000 2.134 524 C HN 0.000 nan 8.230 nan 0.000 0.568