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 1on9_1_B 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 IFRKEIKAAD DATA SEQUENCE DPDAMRAEKI 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 0.000 176.861 176.870 -0.015 0.000 1.165 9 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 9 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 10 A N 0.158 122.969 122.820 -0.016 0.000 2.272 10 A HA 0.606 4.919 4.320 -0.013 0.000 0.275 10 A C 0.979 178.555 177.584 -0.012 0.000 1.096 10 A CA 0.342 52.372 52.037 -0.012 0.000 0.822 10 A CB 1.180 20.174 19.000 -0.010 0.000 1.088 10 A HN 0.881 nan 8.150 nan 0.000 0.495 11 S N -1.154 114.540 115.700 -0.010 0.000 2.470 11 S HA 0.063 4.526 4.470 -0.013 0.000 0.222 11 S C 0.937 175.532 174.600 -0.009 0.000 1.024 11 S CA 1.172 59.366 58.200 -0.009 0.000 0.931 11 S CB -0.392 62.803 63.200 -0.007 0.000 0.791 11 S HN 1.188 nan 8.310 nan 0.000 0.513 12 T N -1.159 113.390 114.554 -0.008 0.000 2.940 12 T HA 0.507 4.849 4.350 -0.013 0.000 0.288 12 T C 0.813 175.508 174.700 -0.010 0.000 1.033 12 T CA -0.642 61.453 62.100 -0.008 0.000 1.033 12 T CB 1.241 70.105 68.868 -0.006 0.000 1.079 12 T HN 0.053 nan 8.240 nan 0.000 0.496 13 M N 0.807 120.402 119.600 -0.010 0.000 2.117 13 M HA 0.009 4.481 4.480 -0.013 0.000 0.262 13 M C 1.870 178.165 176.300 -0.008 0.000 1.065 13 M CA 1.795 57.088 55.300 -0.011 0.000 1.114 13 M CB -1.131 31.463 32.600 -0.010 0.000 1.361 13 M HN 0.813 nan 8.290 nan 0.000 0.408 14 E N -0.273 119.925 120.200 -0.005 0.000 2.085 14 E HA -0.103 4.239 4.350 -0.013 0.000 0.194 14 E C 2.003 178.602 176.600 -0.001 0.000 0.994 14 E CA 1.642 58.041 56.400 -0.002 0.000 0.801 14 E CB -1.035 28.665 29.700 -0.000 0.000 0.743 14 E HN 0.679 nan 8.360 nan 0.000 0.453 15 G N 0.278 109.076 108.800 -0.003 0.000 2.418 15 G HA2 -0.296 3.657 3.960 -0.013 0.000 0.217 15 G HA3 -0.296 3.657 3.960 -0.013 0.000 0.217 15 G C 1.540 176.437 174.900 -0.005 0.000 1.158 15 G CA 0.710 45.809 45.100 -0.003 0.000 0.771 15 G HN 0.141 nan 8.290 nan 0.000 0.545 16 R N -0.412 120.082 120.500 -0.010 0.000 2.115 16 R HA 0.034 4.366 4.340 -0.013 0.000 0.230 16 R C 2.602 178.894 176.300 -0.014 0.000 1.111 16 R CA 0.754 56.843 56.100 -0.018 0.000 0.976 16 R CB -0.298 29.987 30.300 -0.026 0.000 0.870 16 R HN 0.297 nan 8.270 nan 0.000 0.445 17 V N 1.040 120.950 119.914 -0.006 0.000 2.427 17 V HA -0.205 3.908 4.120 -0.013 0.000 0.248 17 V C 1.823 177.925 176.094 0.013 0.000 1.051 17 V CA 1.754 64.055 62.300 0.002 0.000 1.048 17 V CB -0.266 31.560 31.823 0.004 0.000 0.666 17 V HN 0.338 nan 8.190 nan 0.000 0.456 18 E N -0.347 119.860 120.200 0.012 0.000 2.107 18 E HA -0.261 4.081 4.350 -0.013 0.000 0.191 18 E C 2.242 178.856 176.600 0.023 0.000 0.982 18 E CA 1.139 57.550 56.400 0.018 0.000 0.809 18 E CB -0.121 29.587 29.700 0.014 0.000 0.756 18 E HN 0.648 nan 8.360 nan 0.000 0.459 19 Q N 0.859 120.668 119.800 0.014 0.000 2.084 19 Q HA -0.209 4.124 4.340 -0.013 0.000 0.202 19 Q C 2.280 178.299 176.000 0.031 0.000 0.978 19 Q CA 1.078 56.890 55.803 0.016 0.000 0.844 19 Q CB -0.047 28.690 28.738 -0.002 0.000 0.898 19 Q HN 0.242 nan 8.270 nan 0.000 0.426 20 L N 0.731 121.967 121.223 0.022 0.000 2.046 20 L HA -0.082 4.251 4.340 -0.013 0.000 0.208 20 L C 2.261 179.206 176.870 0.125 0.000 1.077 20 L CA 2.276 57.144 54.840 0.046 0.000 0.747 20 L CB -0.927 41.138 42.059 0.011 0.000 0.896 20 L HN 0.265 nan 8.230 nan 0.000 0.432 21 A N -0.795 122.076 122.820 0.085 0.000 1.902 21 A HA -0.226 4.086 4.320 -0.013 0.000 0.217 21 A C 2.146 179.781 177.584 0.085 0.000 1.181 21 A CA 1.829 53.917 52.037 0.085 0.000 0.623 21 A CB -0.629 18.404 19.000 0.055 0.000 0.818 21 A HN 0.628 nan 8.150 nan 0.000 0.443 22 E N -0.333 119.911 120.200 0.073 0.000 2.051 22 E HA -0.225 4.117 4.350 -0.013 0.000 0.192 22 E C 2.316 178.971 176.600 0.091 0.000 0.991 22 E CA 1.457 57.896 56.400 0.065 0.000 0.799 22 E CB -0.232 29.497 29.700 0.049 0.000 0.748 22 E HN 0.726 nan 8.360 nan 0.000 0.449 23 Q N 0.286 120.170 119.800 0.139 0.000 2.124 23 Q HA -0.155 4.177 4.340 -0.013 0.000 0.202 23 Q C 2.260 178.392 176.000 0.219 0.000 0.977 23 Q CA 0.908 56.839 55.803 0.215 0.000 0.850 23 Q CB -0.146 28.770 28.738 0.297 0.000 0.901 23 Q HN 0.144 nan 8.270 nan 0.000 0.429 24 R N 0.723 121.362 120.500 0.232 0.000 2.075 24 R HA -0.159 4.174 4.340 -0.013 0.000 0.232 24 R C 2.409 178.685 176.300 -0.041 0.000 1.126 24 R CA 1.204 57.310 56.100 0.009 0.000 0.963 24 R CB -0.030 30.325 30.300 0.091 0.000 0.858 24 R HN 0.195 nan 8.270 nan 0.000 0.435 25 Q N 0.700 120.512 119.800 0.020 0.000 2.124 25 Q HA -0.122 4.210 4.340 -0.013 0.000 0.202 25 Q C 1.923 177.920 176.000 -0.005 0.000 0.977 25 Q CA 1.796 57.604 55.803 0.008 0.000 0.850 25 Q CB -0.096 28.657 28.738 0.025 0.000 0.901 25 Q HN 0.298 nan 8.270 nan 0.000 0.429 26 V N 1.362 121.281 119.914 0.008 0.000 2.343 26 V HA -0.255 3.858 4.120 -0.013 0.000 0.247 26 V C 2.592 178.668 176.094 -0.029 0.000 1.051 26 V CA 1.293 63.595 62.300 0.003 0.000 1.036 26 V CB -0.532 31.309 31.823 0.030 0.000 0.654 26 V HN 0.313 nan 8.190 nan 0.000 0.451 27 I N 0.211 120.735 120.570 -0.076 0.000 2.163 27 I HA -0.231 3.932 4.170 -0.013 0.000 0.243 27 I C 2.502 178.556 176.117 -0.105 0.000 1.085 27 I CA 1.725 62.944 61.300 -0.136 0.000 1.347 27 I CB -1.211 36.585 38.000 -0.340 0.000 1.044 27 I HN 0.467 nan 8.210 nan 0.000 0.408 28 E N 0.675 120.817 120.200 -0.096 0.000 2.265 28 E HA -0.128 4.214 4.350 -0.013 0.000 0.196 28 E C 2.119 178.695 176.600 -0.039 0.000 0.996 28 E CA 0.979 57.344 56.400 -0.059 0.000 0.832 28 E CB -0.080 29.597 29.700 -0.040 0.000 0.756 28 E HN 0.470 nan 8.360 nan 0.000 0.491 29 A N 0.995 123.796 122.820 -0.032 0.000 2.168 29 A HA 0.122 4.434 4.320 -0.013 0.000 0.215 29 A C 1.567 179.132 177.584 -0.032 0.000 1.152 29 A CA 1.041 53.064 52.037 -0.024 0.000 0.716 29 A CB -0.742 18.250 19.000 -0.014 0.000 0.794 29 A HN 0.340 nan 8.150 nan 0.000 0.465 30 G N -0.886 107.892 108.800 -0.038 0.000 2.622 30 G HA2 -0.219 3.733 3.960 -0.013 0.000 0.307 30 G HA3 -0.219 3.733 3.960 -0.013 0.000 0.307 30 G C 1.270 176.147 174.900 -0.037 0.000 1.226 30 G CA 0.406 45.482 45.100 -0.039 0.000 0.997 30 G HN 1.361 nan 8.290 nan 0.000 0.551 31 G N 0.643 109.416 108.800 -0.045 0.000 2.848 31 G HA2 0.546 4.498 3.960 -0.013 0.000 0.208 31 G HA3 0.546 4.498 3.960 -0.013 0.000 0.208 31 G C 1.327 176.204 174.900 -0.038 0.000 1.152 31 G CA 1.580 46.651 45.100 -0.049 0.000 0.789 31 G HN 2.558 nan 8.290 nan 0.000 0.531 32 G N -0.658 108.123 108.800 -0.032 0.000 2.612 32 G HA2 -0.165 3.787 3.960 -0.013 0.000 0.686 32 G HA3 -0.165 3.787 3.960 -0.013 0.000 0.686 32 G C 0.314 175.200 174.900 -0.024 0.000 1.274 32 G CA 0.232 45.319 45.100 -0.023 0.000 0.849 32 G HN 0.172 nan 8.290 nan 0.000 0.595 33 E N -0.208 119.985 120.200 -0.012 0.000 2.065 33 E HA -0.276 4.066 4.350 -0.013 0.000 0.201 33 E C 2.466 179.061 176.600 -0.007 0.000 1.016 33 E CA 1.845 58.242 56.400 -0.006 0.000 0.818 33 E CB -0.049 29.653 29.700 0.005 0.000 0.749 33 E HN 0.543 nan 8.360 nan 0.000 0.453 34 R N 0.199 120.696 120.500 -0.005 0.000 2.075 34 R HA -0.106 4.227 4.340 -0.013 0.000 0.232 34 R C 2.383 178.679 176.300 -0.006 0.000 1.126 34 R CA 1.403 57.503 56.100 -0.000 0.000 0.963 34 R CB -0.055 30.247 30.300 0.002 0.000 0.858 34 R HN 0.093 nan 8.270 nan 0.000 0.435 35 R N -0.068 120.421 120.500 -0.018 0.000 2.115 35 R HA -0.041 4.292 4.340 -0.013 0.000 0.230 35 R C 2.254 178.530 176.300 -0.039 0.000 1.111 35 R CA 1.244 57.333 56.100 -0.019 0.000 0.976 35 R CB -0.150 30.127 30.300 -0.037 0.000 0.870 35 R HN 0.124 nan 8.270 nan 0.000 0.445 36 V N 1.495 121.363 119.914 -0.077 0.000 2.358 36 V HA -0.205 3.907 4.120 -0.013 0.000 0.246 36 V C 1.960 177.920 176.094 -0.225 0.000 1.047 36 V CA 1.746 63.934 62.300 -0.187 0.000 1.035 36 V CB -0.356 31.365 31.823 -0.169 0.000 0.658 36 V HN 0.346 nan 8.190 nan 0.000 0.452 37 E N 0.012 120.174 120.200 -0.064 0.000 2.106 37 E HA -0.263 4.080 4.350 -0.013 0.000 0.192 37 E C 2.225 178.845 176.600 0.033 0.000 0.984 37 E CA 1.230 57.645 56.400 0.026 0.000 0.806 37 E CB -0.135 29.593 29.700 0.046 0.000 0.750 37 E HN 0.538 nan 8.360 nan 0.000 0.458 38 K N 1.167 121.577 120.400 0.016 0.000 2.057 38 K HA -0.262 4.050 4.320 -0.013 0.000 0.206 38 K C 2.305 178.934 176.600 0.047 0.000 1.050 38 K CA 1.525 57.838 56.287 0.043 0.000 0.935 38 K CB 0.049 32.583 32.500 0.057 0.000 0.715 38 K HN -0.081 nan 8.250 nan 0.000 0.439 39 Q N 0.350 120.156 119.800 0.010 0.000 2.030 39 Q HA -0.203 4.129 4.340 -0.013 0.000 0.204 39 Q C 1.673 177.692 176.000 0.032 0.000 0.986 39 Q CA 2.200 58.005 55.803 0.002 0.000 0.843 39 Q CB -0.288 28.409 28.738 -0.068 0.000 0.904 39 Q HN 0.598 nan 8.270 nan 0.000 0.420 40 H N -0.825 118.259 119.070 0.022 0.000 2.387 40 H HA -0.098 4.450 4.556 -0.013 0.000 0.299 40 H C 2.215 177.548 175.328 0.009 0.000 1.099 40 H CA 1.201 57.253 56.048 0.008 0.000 1.315 40 H CB 0.009 29.774 29.762 0.005 0.000 1.380 40 H HN 0.493 nan 8.280 nan 0.000 0.513 41 S N 0.695 116.480 115.700 0.141 0.000 2.442 41 S HA -0.168 4.294 4.470 -0.013 0.000 0.236 41 S C 1.593 176.229 174.600 0.061 0.000 1.007 41 S CA 0.933 59.182 58.200 0.083 0.000 0.965 41 S CB -0.068 63.171 63.200 0.065 0.000 0.773 41 S HN 0.499 nan 8.310 nan 0.000 0.504 42 Q N 0.712 120.547 119.800 0.059 0.000 2.322 42 Q HA 0.329 4.661 4.340 -0.013 0.000 0.203 42 Q C 1.054 177.074 176.000 0.033 0.000 0.923 42 Q CA 0.146 55.971 55.803 0.037 0.000 0.949 42 Q CB -0.029 28.720 28.738 0.018 0.000 1.039 42 Q HN 0.765 nan 8.270 nan 0.000 0.496 43 G N 1.708 110.537 108.800 0.048 0.000 2.160 43 G HA2 -0.293 3.660 3.960 -0.013 0.000 0.251 43 G HA3 -0.293 3.660 3.960 -0.013 0.000 0.251 43 G C -0.225 174.699 174.900 0.040 0.000 1.008 43 G CA 0.186 45.308 45.100 0.036 0.000 0.724 43 G HN 0.233 nan 8.290 nan 0.000 0.514 44 K N -0.121 120.317 120.400 0.063 0.000 2.259 44 K HA 0.511 4.824 4.320 -0.013 0.000 0.252 44 K C 0.399 177.074 176.600 0.125 0.000 0.936 44 K CA -0.730 55.590 56.287 0.054 0.000 0.810 44 K CB 1.661 34.165 32.500 0.006 0.000 1.143 44 K HN 0.320 nan 8.250 nan 0.000 0.427 45 Q N 0.731 120.574 119.800 0.071 0.000 2.317 45 Q HA 0.152 4.484 4.340 -0.013 0.000 0.229 45 Q C 0.251 176.254 176.000 0.006 0.000 0.984 45 Q CA -0.413 55.442 55.803 0.087 0.000 0.911 45 Q CB 1.064 29.790 28.738 -0.020 0.000 1.217 45 Q HN 0.676 nan 8.270 nan 0.000 0.501 46 T N -2.434 112.116 114.554 -0.007 0.000 2.816 46 T HA 0.383 4.725 4.350 -0.013 0.000 0.282 46 T C 1.098 175.719 174.700 -0.132 0.000 0.993 46 T CA -0.203 61.849 62.100 -0.081 0.000 0.994 46 T CB 0.933 69.746 68.868 -0.091 0.000 1.025 46 T HN 0.646 nan 8.240 nan 0.000 0.529 47 A N 0.922 123.672 122.820 -0.116 0.000 1.908 47 A HA -0.114 4.198 4.320 -0.013 0.000 0.218 47 A C 2.564 179.999 177.584 -0.248 0.000 1.181 47 A CA 1.533 53.470 52.037 -0.167 0.000 0.627 47 A CB -0.795 18.161 19.000 -0.074 0.000 0.818 47 A HN 0.899 nan 8.150 nan 0.000 0.445 48 R N -0.678 119.717 120.500 -0.177 0.000 2.115 48 R HA -0.057 4.275 4.340 -0.013 0.000 0.226 48 R C 2.086 178.263 176.300 -0.205 0.000 1.100 48 R CA 1.330 57.315 56.100 -0.192 0.000 0.980 48 R CB -0.228 30.013 30.300 -0.099 0.000 0.875 48 R HN 0.678 nan 8.270 nan 0.000 0.445 49 E N 0.293 120.400 120.200 -0.156 0.000 2.106 49 E HA -0.151 4.191 4.350 -0.013 0.000 0.192 49 E C 2.017 178.481 176.600 -0.226 0.000 0.984 49 E CA 0.922 57.244 56.400 -0.129 0.000 0.806 49 E CB 0.079 29.754 29.700 -0.042 0.000 0.750 49 E HN 0.234 nan 8.360 nan 0.000 0.458 50 R N 0.382 120.651 120.500 -0.385 0.000 2.083 50 R HA -0.122 4.210 4.340 -0.013 0.000 0.237 50 R C 2.407 178.357 176.300 -0.583 0.000 1.137 50 R CA 1.133 56.824 56.100 -0.681 0.000 0.951 50 R CB -0.302 29.167 30.300 -1.386 0.000 0.851 50 R HN 0.164 nan 8.270 nan 0.000 0.434 51 L N 0.246 121.149 121.223 -0.534 0.000 2.056 51 L HA -0.152 4.180 4.340 -0.013 0.000 0.207 51 L C 2.141 178.844 176.870 -0.278 0.000 1.078 51 L CA 1.131 55.726 54.840 -0.408 0.000 0.749 51 L CB -0.430 41.182 42.059 -0.745 0.000 0.901 51 L HN 0.222 nan 8.230 nan 0.000 0.433 52 N N 0.072 118.625 118.700 -0.244 0.000 2.223 52 N HA -0.173 4.559 4.740 -0.013 0.000 0.185 52 N C 1.571 177.040 175.510 -0.068 0.000 1.016 52 N CA 1.119 54.099 53.050 -0.117 0.000 0.863 52 N CB 0.064 38.505 38.487 -0.076 0.000 0.983 52 N HN 0.226 nan 8.380 nan 0.000 0.429 53 N N -0.238 118.412 118.700 -0.083 0.000 2.395 53 N HA -0.036 4.696 4.740 -0.013 0.000 0.175 53 N C 1.450 176.958 175.510 -0.003 0.000 1.029 53 N CA 0.253 53.279 53.050 -0.039 0.000 0.897 53 N CB -0.155 38.306 38.487 -0.043 0.000 0.991 53 N HN 0.263 nan 8.380 nan 0.000 0.441 54 L N 0.990 122.226 121.223 0.022 0.000 2.068 54 L HA 0.143 4.475 4.340 -0.013 0.000 0.204 54 L C 0.518 177.404 176.870 0.026 0.000 1.076 54 L CA 1.062 55.946 54.840 0.073 0.000 0.753 54 L CB -0.337 41.844 42.059 0.204 0.000 0.910 54 L HN -0.045 nan 8.230 nan 0.000 0.439 55 L N 0.594 121.824 121.223 0.013 0.000 2.453 55 L HA 0.162 4.495 4.340 -0.013 0.000 0.261 55 L C -0.004 176.879 176.870 0.021 0.000 1.179 55 L CA -0.878 53.973 54.840 0.019 0.000 0.813 55 L CB -0.016 42.063 42.059 0.033 0.000 1.110 55 L HN 0.089 nan 8.230 nan 0.000 0.466 56 D N 1.530 121.946 120.400 0.026 0.000 2.449 56 D HA 0.071 4.703 4.640 -0.013 0.000 0.236 56 D C -2.185 174.145 176.300 0.050 0.000 1.149 56 D CA -0.800 53.217 54.000 0.028 0.000 0.878 56 D CB 0.201 41.016 40.800 0.025 0.000 1.198 56 D HN 0.220 nan 8.370 nan 0.000 0.446 57 P HA -0.106 nan 4.420 nan 0.000 0.257 57 P C 0.141 177.541 177.300 0.166 0.000 1.162 57 P CA 0.949 64.101 63.100 0.085 0.000 0.762 57 P CB 0.102 31.837 31.700 0.058 0.000 0.753 58 H N 1.436 120.529 119.070 0.038 0.000 3.179 58 H HA -0.219 4.329 4.556 -0.013 0.000 0.250 58 H C 1.162 176.525 175.328 0.058 0.000 1.142 58 H CA 1.491 57.568 56.048 0.049 0.000 1.165 58 H CB -1.436 28.343 29.762 0.027 0.000 1.253 58 H HN 0.383 nan 8.280 nan 0.000 0.325 59 S N -1.311 114.431 115.700 0.070 0.000 2.496 59 S HA -0.030 4.432 4.470 -0.013 0.000 0.224 59 S C 0.777 175.400 174.600 0.039 0.000 0.996 59 S CA 0.166 58.389 58.200 0.038 0.000 0.927 59 S CB -0.040 63.190 63.200 0.051 0.000 0.774 59 S HN 0.342 nan 8.310 nan 0.000 0.524 60 F N 3.952 123.835 119.950 -0.112 0.000 2.571 60 F HA 0.332 4.851 4.527 -0.012 0.000 0.384 60 F C 0.012 175.736 175.800 -0.127 0.000 1.058 60 F CA -1.087 56.849 58.000 -0.106 0.000 1.200 60 F CB 0.278 39.224 39.000 -0.091 0.000 1.077 60 F HN 0.061 nan 8.300 nan 0.000 0.558 61 D N 6.134 126.142 120.400 -0.654 0.000 2.461 61 D HA 0.096 4.728 4.640 -0.013 0.000 0.240 61 D C -0.632 175.123 176.300 -0.907 0.000 1.094 61 D CA -0.330 53.314 54.000 -0.593 0.000 0.868 61 D CB 0.501 41.123 40.800 -0.297 0.000 1.062 61 D HN 0.721 nan 8.370 nan 0.000 0.530 62 E N 2.402 121.989 120.200 -1.022 0.000 2.338 62 E HA 0.322 4.665 4.350 -0.013 0.000 0.272 62 E C -0.939 175.488 176.600 -0.290 0.000 1.029 62 E CA -0.569 55.367 56.400 -0.773 0.000 0.872 62 E CB 1.100 30.510 29.700 -0.483 0.000 1.015 62 E HN 0.124 nan 8.360 nan 0.000 0.417 63 V N 3.851 123.677 119.914 -0.146 0.000 2.448 63 V HA 0.471 4.583 4.120 -0.013 0.000 0.295 63 V C 0.757 176.850 176.094 -0.002 0.000 1.025 63 V CA 0.258 62.529 62.300 -0.047 0.000 0.859 63 V CB 1.289 33.106 31.823 -0.011 0.000 0.988 63 V HN 1.021 nan 8.190 nan 0.000 0.431 64 G N 4.022 112.834 108.800 0.018 0.000 2.160 64 G HA2 -0.178 3.775 3.960 -0.013 0.000 0.244 64 G HA3 -0.178 3.775 3.960 -0.013 0.000 0.244 64 G C 0.945 175.853 174.900 0.014 0.000 1.022 64 G CA 0.490 45.612 45.100 0.037 0.000 0.741 64 G HN 1.351 nan 8.290 nan 0.000 0.508 65 A N -0.626 122.172 122.820 -0.038 0.000 1.940 65 A HA 0.269 4.581 4.320 -0.013 0.000 0.219 65 A C 1.742 179.166 177.584 -0.266 0.000 1.176 65 A CA 1.930 53.855 52.037 -0.188 0.000 0.631 65 A CB -0.306 18.493 19.000 -0.334 0.000 0.814 65 A HN 0.805 nan 8.150 nan 0.000 0.446 66 F N -0.803 119.149 119.950 0.003 0.000 2.732 66 F HA 0.262 4.781 4.527 -0.012 0.000 0.303 66 F C 0.984 176.783 175.800 -0.003 0.000 1.110 66 F CA -0.350 57.651 58.000 0.000 0.000 1.355 66 F CB 0.088 39.084 39.000 -0.007 0.000 1.081 66 F HN 0.009 nan 8.300 nan 0.000 0.565 67 R N 2.293 122.868 120.500 0.126 0.000 2.590 67 R HA 0.244 4.576 4.340 -0.013 0.000 0.274 67 R C -0.780 175.560 176.300 0.066 0.000 1.061 67 R CA 0.353 56.500 56.100 0.078 0.000 1.081 67 R CB 0.312 30.641 30.300 0.049 0.000 0.984 67 R HN 0.096 nan 8.270 nan 0.000 0.448 68 K N 2.838 123.260 120.400 0.037 0.000 2.435 68 K HA 0.249 4.561 4.320 -0.013 0.000 0.251 68 K C -0.769 175.816 176.600 -0.026 0.000 0.954 68 K CA -1.072 55.224 56.287 0.014 0.000 0.820 68 K CB 1.392 33.849 32.500 -0.071 0.000 1.292 68 K HN 0.796 nan 8.250 nan 0.000 0.436 69 H N 1.280 120.356 119.070 0.009 0.000 2.836 69 H HA 0.059 4.607 4.556 -0.012 0.000 0.368 69 H C 0.173 175.502 175.328 0.002 0.000 1.164 69 H CA 0.183 56.232 56.048 0.003 0.000 1.425 69 H CB 0.832 30.596 29.762 0.003 0.000 1.414 69 H HN 0.750 nan 8.280 nan 0.000 0.614 70 R N 0.588 121.077 120.500 -0.019 0.000 2.437 70 R HA 0.112 4.444 4.340 -0.013 0.000 0.257 70 R C -0.176 176.133 176.300 0.015 0.000 0.927 70 R CA -0.025 56.034 56.100 -0.068 0.000 1.078 70 R CB -0.199 30.080 30.300 -0.034 0.000 1.161 70 R HN 0.627 nan 8.270 nan 0.000 0.529 71 T N -0.452 114.187 114.554 0.142 0.000 2.900 71 T HA 0.152 4.495 4.350 -0.013 0.000 0.307 71 T C 1.024 175.814 174.700 0.150 0.000 1.065 71 T CA 0.304 62.486 62.100 0.138 0.000 1.105 71 T CB 1.654 70.607 68.868 0.140 0.000 0.979 71 T HN 0.289 nan 8.240 nan 0.000 0.544 72 T N -0.975 113.609 114.554 0.050 0.000 2.966 72 T HA 0.274 4.616 4.350 -0.013 0.000 0.254 72 T C 0.721 175.389 174.700 -0.054 0.000 0.961 72 T CA -0.501 61.609 62.100 0.017 0.000 0.915 72 T CB -0.205 68.651 68.868 -0.021 0.000 1.186 72 T HN 0.503 nan 8.240 nan 0.000 0.505 73 L N 1.956 123.099 121.223 -0.132 0.000 2.483 73 L HA 0.288 4.621 4.340 -0.013 0.000 0.275 73 L C 0.024 176.755 176.870 -0.232 0.000 1.220 73 L CA -0.431 54.182 54.840 -0.377 0.000 0.833 73 L CB -0.462 41.239 42.059 -0.597 0.000 1.102 73 L HN 0.248 nan 8.230 nan 0.000 0.490 74 F N 1.737 121.696 119.950 0.015 0.000 2.943 74 F HA -0.209 4.311 4.527 -0.011 0.000 0.258 74 F C 1.324 177.126 175.800 0.004 0.000 0.995 74 F CA 0.953 58.959 58.000 0.009 0.000 0.896 74 F CB -2.288 36.716 39.000 0.007 0.000 0.821 74 F HN 0.805 nan 8.300 nan 0.000 0.828 75 G N -1.819 107.042 108.800 0.100 0.000 2.268 75 G HA2 -0.381 3.571 3.960 -0.013 0.000 0.240 75 G HA3 -0.381 3.571 3.960 -0.013 0.000 0.240 75 G C 0.980 175.910 174.900 0.051 0.000 1.010 75 G CA 0.205 45.347 45.100 0.070 0.000 0.618 75 G HN 0.320 nan 8.290 nan 0.000 0.516 76 M N 1.941 121.572 119.600 0.051 0.000 2.202 76 M HA -0.011 4.461 4.480 -0.013 0.000 0.262 76 M C 2.276 178.688 176.300 0.186 0.000 1.063 76 M CA 2.147 57.475 55.300 0.048 0.000 1.097 76 M CB -1.136 31.492 32.600 0.048 0.000 1.382 76 M HN 0.616 nan 8.290 nan 0.000 0.413 77 D N 0.108 120.573 120.400 0.107 0.000 2.182 77 D HA -0.196 4.436 4.640 -0.013 0.000 0.201 77 D C 1.442 177.798 176.300 0.093 0.000 0.986 77 D CA 1.376 55.430 54.000 0.089 0.000 0.847 77 D CB -0.474 40.340 40.800 0.024 0.000 0.942 77 D HN 0.384 nan 8.370 nan 0.000 0.467 78 K N -0.259 120.190 120.400 0.083 0.000 2.354 78 K HA 0.356 4.669 4.320 -0.013 0.000 0.194 78 K C 0.659 177.307 176.600 0.080 0.000 1.045 78 K CA 0.149 56.476 56.287 0.066 0.000 1.026 78 K CB 0.860 33.384 32.500 0.040 0.000 0.866 78 K HN 0.105 nan 8.250 nan 0.000 0.530 79 A N 1.740 124.615 122.820 0.091 0.000 2.488 79 A HA 0.198 4.510 4.320 -0.013 0.000 0.249 79 A C 0.072 177.731 177.584 0.124 0.000 1.083 79 A CA -0.096 51.973 52.037 0.053 0.000 0.768 79 A CB 0.273 19.244 19.000 -0.049 0.000 1.017 79 A HN -0.004 nan 8.150 nan 0.000 0.496 80 V N 4.329 124.289 119.914 0.077 0.000 2.318 80 V HA 0.292 4.404 4.120 -0.013 0.000 0.271 80 V C -0.262 175.865 176.094 0.056 0.000 1.030 80 V CA -0.219 62.138 62.300 0.095 0.000 0.844 80 V CB 1.080 32.938 31.823 0.058 0.000 1.015 80 V HN 0.583 nan 8.190 nan 0.000 0.460 81 V N 7.359 127.326 119.914 0.090 0.000 2.276 81 V HA 0.296 4.409 4.120 -0.013 0.000 0.268 81 V C -2.417 173.710 176.094 0.055 0.000 1.032 81 V CA -2.014 60.302 62.300 0.027 0.000 0.810 81 V CB 1.169 32.957 31.823 -0.058 0.000 1.060 81 V HN 0.683 nan 8.190 nan 0.000 0.446 82 P HA 0.070 nan 4.420 nan 0.000 0.258 82 P C 0.872 178.168 177.300 -0.007 0.000 1.172 82 P CA 1.106 64.205 63.100 -0.003 0.000 0.762 82 P CB 0.548 32.231 31.700 -0.027 0.000 0.764 83 A N 4.443 127.256 122.820 -0.012 0.000 2.829 83 A HA -0.284 4.028 4.320 -0.013 0.000 0.267 83 A C 1.202 178.800 177.584 0.024 0.000 1.370 83 A CA 1.281 53.315 52.037 -0.006 0.000 0.900 83 A CB -2.606 16.379 19.000 -0.025 0.000 1.044 83 A HN 0.609 nan 8.150 nan 0.000 0.691 84 D N -3.582 116.845 120.400 0.045 0.000 2.882 84 D HA -0.027 4.605 4.640 -0.013 0.000 0.229 84 D C 1.602 177.915 176.300 0.022 0.000 1.167 84 D CA 3.057 57.087 54.000 0.050 0.000 0.759 84 D CB -1.354 39.487 40.800 0.067 0.000 1.088 84 D HN 2.431 nan 8.370 nan 0.000 0.425 85 G N -2.279 106.529 108.800 0.014 0.000 2.143 85 G HA2 -0.128 3.824 3.960 -0.013 0.000 0.249 85 G HA3 -0.128 3.824 3.960 -0.013 0.000 0.249 85 G C 0.194 175.122 174.900 0.047 0.000 0.981 85 G CA 0.411 45.522 45.100 0.018 0.000 0.665 85 G HN 1.254 nan 8.290 nan 0.000 0.528 86 V N -0.125 119.813 119.914 0.041 0.000 2.777 86 V HA 0.655 4.767 4.120 -0.013 0.000 0.306 86 V C -0.463 175.653 176.094 0.037 0.000 1.112 86 V CA -0.620 61.712 62.300 0.053 0.000 0.917 86 V CB 2.294 34.146 31.823 0.047 0.000 1.018 86 V HN 0.569 nan 8.190 nan 0.000 0.426 87 V N 6.109 126.046 119.914 0.040 0.000 2.370 87 V HA 0.724 4.836 4.120 -0.013 0.000 0.279 87 V C 0.323 176.493 176.094 0.126 0.000 1.029 87 V CA 0.098 62.445 62.300 0.078 0.000 0.870 87 V CB 1.624 33.464 31.823 0.029 0.000 0.984 87 V HN 1.060 nan 8.190 nan 0.000 0.451 88 T N 1.428 116.107 114.554 0.208 0.000 2.906 88 T HA 0.970 5.312 4.350 -0.013 0.000 0.295 88 T C -0.086 174.796 174.700 0.304 0.000 1.061 88 T CA -0.071 62.161 62.100 0.221 0.000 1.000 88 T CB 2.300 71.225 68.868 0.094 0.000 1.103 88 T HN 1.289 nan 8.240 nan 0.000 0.486 89 G N 1.191 110.190 108.800 0.332 0.000 2.367 89 G HA2 0.517 4.469 3.960 -0.013 0.000 0.272 89 G HA3 0.517 4.469 3.960 -0.013 0.000 0.272 89 G C -1.823 173.183 174.900 0.177 0.000 1.271 89 G CA -0.808 44.380 45.100 0.148 0.000 0.893 89 G HN 1.002 nan 8.290 nan 0.000 0.485 90 R N -0.660 119.817 120.500 -0.037 0.000 2.854 90 R HA 0.887 5.220 4.340 -0.013 0.000 0.271 90 R C 0.034 176.330 176.300 -0.007 0.000 0.994 90 R CA -0.422 55.590 56.100 -0.147 0.000 0.945 90 R CB 2.045 32.087 30.300 -0.430 0.000 1.194 90 R HN 1.608 nan 8.270 nan 0.000 0.476 91 G N -0.050 108.751 108.800 0.001 0.000 2.731 91 G HA2 0.572 4.524 3.960 -0.013 0.000 0.309 91 G HA3 0.572 4.524 3.960 -0.013 0.000 0.309 91 G C -1.311 173.592 174.900 0.005 0.000 1.273 91 G CA -0.356 44.778 45.100 0.056 0.000 0.798 91 G HN 0.801 nan 8.290 nan 0.000 0.509 92 T N -2.087 112.479 114.554 0.021 0.000 2.896 92 T HA 0.754 5.096 4.350 -0.013 0.000 0.297 92 T C -0.983 173.723 174.700 0.009 0.000 1.108 92 T CA -0.618 61.486 62.100 0.007 0.000 1.004 92 T CB 2.009 70.880 68.868 0.005 0.000 1.159 92 T HN 0.532 nan 8.240 nan 0.000 0.499 93 I N 2.587 123.155 120.570 -0.002 0.000 2.468 93 I HA 0.321 4.484 4.170 -0.013 0.000 0.284 93 I C -0.550 175.555 176.117 -0.019 0.000 1.038 93 I CA -0.996 60.297 61.300 -0.013 0.000 1.083 93 I CB 1.589 39.575 38.000 -0.024 0.000 1.223 93 I HN 0.673 nan 8.210 nan 0.000 0.443 94 L N 6.804 128.016 121.223 -0.020 0.000 3.678 94 L HA -0.262 4.070 4.340 -0.013 0.000 0.425 94 L C 1.268 178.129 176.870 -0.014 0.000 1.240 94 L CA 1.359 56.185 54.840 -0.022 0.000 0.876 94 L CB -1.639 40.397 42.059 -0.038 0.000 1.766 94 L HN 1.078 nan 8.230 nan 0.000 0.917 95 G N -1.585 107.212 108.800 -0.006 0.000 2.212 95 G HA2 -0.358 3.595 3.960 -0.013 0.000 0.266 95 G HA3 -0.358 3.595 3.960 -0.013 0.000 0.266 95 G C 0.562 175.462 174.900 0.000 0.000 0.978 95 G CA 0.438 45.538 45.100 -0.001 0.000 0.632 95 G HN 0.515 nan 8.290 nan 0.000 0.537 96 R N 1.180 121.679 120.500 -0.002 0.000 2.265 96 R HA 0.442 4.774 4.340 -0.013 0.000 0.314 96 R C -2.571 173.733 176.300 0.006 0.000 1.053 96 R CA -1.777 54.325 56.100 0.004 0.000 0.931 96 R CB 0.819 31.119 30.300 0.000 0.000 1.024 96 R HN 0.121 nan 8.270 nan 0.000 0.457 97 P HA -0.022 nan 4.420 nan 0.000 0.268 97 P C -0.794 176.517 177.300 0.017 0.000 1.204 97 P CA -0.136 62.964 63.100 -0.001 0.000 0.768 97 P CB 0.869 32.576 31.700 0.012 0.000 0.842 98 V N 0.701 120.603 119.914 -0.019 0.000 3.159 98 V HA 0.618 4.730 4.120 -0.013 0.000 0.308 98 V C -1.177 174.891 176.094 -0.043 0.000 1.190 98 V CA -0.865 61.462 62.300 0.044 0.000 1.037 98 V CB 2.142 33.990 31.823 0.041 0.000 1.060 98 V HN 0.417 nan 8.190 nan 0.000 0.437 99 H N 0.833 119.997 119.070 0.158 0.000 2.529 99 H HA 0.968 5.516 4.556 -0.013 0.000 0.348 99 H C 0.100 175.550 175.328 0.202 0.000 1.152 99 H CA 0.550 56.732 56.048 0.224 0.000 1.202 99 H CB 1.959 31.895 29.762 0.289 0.000 1.562 99 H HN 1.302 nan 8.280 nan 0.000 0.515 100 A N 1.169 124.157 122.820 0.279 0.000 2.587 100 A HA 0.854 5.167 4.320 -0.013 0.000 0.293 100 A C -1.448 176.198 177.584 0.103 0.000 1.087 100 A CA -0.196 51.877 52.037 0.059 0.000 0.692 100 A CB 1.356 20.383 19.000 0.044 0.000 1.291 100 A HN 0.813 nan 8.150 nan 0.000 0.407 101 A N -0.024 122.747 122.820 -0.082 0.000 2.435 101 A HA 0.896 5.208 4.320 -0.013 0.000 0.304 101 A C -0.479 177.140 177.584 0.057 0.000 1.064 101 A CA -0.181 51.761 52.037 -0.159 0.000 0.727 101 A CB 1.665 20.217 19.000 -0.747 0.000 1.284 101 A HN 1.868 nan 8.150 nan 0.000 0.415 102 S N 0.948 116.705 115.700 0.094 0.000 2.737 102 S HA 0.314 4.777 4.470 -0.013 0.000 0.269 102 S C -0.936 173.765 174.600 0.169 0.000 1.150 102 S CA -0.381 57.932 58.200 0.189 0.000 1.077 102 S CB 0.522 63.693 63.200 -0.049 0.000 1.075 102 S HN 0.707 nan 8.310 nan 0.000 0.476 103 Q N 2.264 122.238 119.800 0.291 0.000 2.337 103 Q HA 0.121 4.453 4.340 -0.013 0.000 0.270 103 Q C -0.725 175.361 176.000 0.143 0.000 1.002 103 Q CA 0.157 56.095 55.803 0.224 0.000 0.888 103 Q CB 0.596 29.483 28.738 0.248 0.000 1.222 103 Q HN 0.525 nan 8.270 nan 0.000 0.400 104 D N 2.514 122.979 120.400 0.109 0.000 2.467 104 D HA 0.038 4.670 4.640 -0.013 0.000 0.220 104 D C -0.086 176.278 176.300 0.106 0.000 1.103 104 D CA -0.347 53.700 54.000 0.078 0.000 0.886 104 D CB 0.284 41.098 40.800 0.023 0.000 1.025 104 D HN 0.463 nan 8.370 nan 0.000 0.514 105 F N 2.605 122.558 119.950 0.005 0.000 2.333 105 F HA -0.161 4.358 4.527 -0.013 0.000 0.300 105 F C 2.290 178.087 175.800 -0.004 0.000 1.083 105 F CA 1.700 59.706 58.000 0.011 0.000 1.395 105 F CB -0.047 38.960 39.000 0.011 0.000 1.056 105 F HN 0.392 nan 8.300 nan 0.000 0.529 106 T N -2.488 112.040 114.554 -0.042 0.000 3.118 106 T HA 0.074 4.416 4.350 -0.013 0.000 0.260 106 T C 0.602 175.215 174.700 -0.144 0.000 1.139 106 T CA 0.450 62.480 62.100 -0.116 0.000 1.085 106 T CB -0.774 68.064 68.868 -0.049 0.000 0.934 106 T HN -0.095 nan 8.240 nan 0.000 0.518 107 V N 2.897 122.735 119.914 -0.128 0.000 2.311 107 V HA 0.384 4.496 4.120 -0.013 0.000 0.275 107 V C 0.467 176.479 176.094 -0.136 0.000 1.022 107 V CA -0.727 61.511 62.300 -0.103 0.000 0.830 107 V CB 0.423 32.214 31.823 -0.054 0.000 1.012 107 V HN 0.563 nan 8.190 nan 0.000 0.452 108 M N 3.798 123.308 119.600 -0.150 0.000 2.206 108 M HA -0.241 4.231 4.480 -0.013 0.000 0.197 108 M C 1.297 177.475 176.300 -0.204 0.000 0.375 108 M CA 1.098 56.309 55.300 -0.149 0.000 0.410 108 M CB -1.275 31.262 32.600 -0.105 0.000 1.204 108 M HN 1.159 nan 8.290 nan 0.000 0.932 109 G N -0.754 107.806 108.800 -0.400 0.000 2.233 109 G HA2 -0.106 3.846 3.960 -0.013 0.000 0.270 109 G HA3 -0.106 3.846 3.960 -0.013 0.000 0.270 109 G C 0.936 175.638 174.900 -0.332 0.000 1.011 109 G CA 0.925 45.602 45.100 -0.706 0.000 0.762 109 G HN 1.910 nan 8.290 nan 0.000 0.511 110 G N -1.311 107.400 108.800 -0.149 0.000 2.179 110 G HA2 0.034 3.986 3.960 -0.013 0.000 0.257 110 G HA3 0.034 3.986 3.960 -0.013 0.000 0.257 110 G C 0.829 175.785 174.900 0.093 0.000 1.010 110 G CA 1.334 46.473 45.100 0.065 0.000 0.736 110 G HN 2.429 nan 8.290 nan 0.000 0.513 111 S N -0.621 115.099 115.700 0.033 0.000 2.558 111 S HA 0.490 4.952 4.470 -0.013 0.000 0.288 111 S C 0.927 175.553 174.600 0.044 0.000 1.318 111 S CA 0.378 58.614 58.200 0.060 0.000 1.056 111 S CB 1.747 64.960 63.200 0.022 0.000 0.853 111 S HN 1.910 nan 8.310 nan 0.000 0.505 112 A N 3.585 126.430 122.820 0.042 0.000 2.899 112 A HA 0.513 4.825 4.320 -0.013 0.000 0.287 112 A C 1.062 178.562 177.584 -0.140 0.000 1.715 112 A CA -0.203 51.771 52.037 -0.105 0.000 1.393 112 A CB -1.351 17.391 19.000 -0.430 0.000 1.070 112 A HN 1.224 nan 8.150 nan 0.000 0.587 113 G N 0.348 109.107 108.800 -0.069 0.000 2.554 113 G HA2 0.227 4.180 3.960 -0.013 0.000 0.238 113 G HA3 0.227 4.180 3.960 -0.013 0.000 0.238 113 G C 0.755 175.612 174.900 -0.072 0.000 1.259 113 G CA 0.248 45.316 45.100 -0.053 0.000 0.843 113 G HN 0.796 nan 8.290 nan 0.000 0.582 114 E N 0.390 120.564 120.200 -0.042 0.000 2.058 114 E HA -0.174 4.168 4.350 -0.013 0.000 0.194 114 E C 2.233 178.817 176.600 -0.028 0.000 0.997 114 E CA 1.782 58.157 56.400 -0.042 0.000 0.801 114 E CB -0.144 29.553 29.700 -0.005 0.000 0.746 114 E HN 0.490 nan 8.360 nan 0.000 0.450 115 T N 0.857 115.416 114.554 0.008 0.000 2.867 115 T HA -0.186 4.156 4.350 -0.013 0.000 0.268 115 T C 1.783 176.484 174.700 0.002 0.000 1.057 115 T CA 1.344 63.453 62.100 0.015 0.000 1.136 115 T CB -0.185 68.714 68.868 0.052 0.000 0.874 115 T HN 0.305 nan 8.240 nan 0.000 0.466 116 Q N 0.833 120.632 119.800 -0.002 0.000 2.061 116 Q HA -0.135 4.198 4.340 -0.013 0.000 0.204 116 Q C 2.355 178.343 176.000 -0.020 0.000 0.984 116 Q CA 1.735 57.536 55.803 -0.003 0.000 0.846 116 Q CB -0.193 28.546 28.738 0.002 0.000 0.902 116 Q HN 0.395 nan 8.270 nan 0.000 0.421 117 S N -0.048 115.621 115.700 -0.051 0.000 2.382 117 S HA -0.111 4.352 4.470 -0.013 0.000 0.228 117 S C 1.913 176.486 174.600 -0.046 0.000 1.027 117 S CA 1.507 59.673 58.200 -0.058 0.000 0.991 117 S CB -0.323 62.795 63.200 -0.136 0.000 0.823 117 S HN 0.495 nan 8.310 nan 0.000 0.469 118 T N 2.256 116.785 114.554 -0.042 0.000 2.746 118 T HA -0.054 4.289 4.350 -0.013 0.000 0.267 118 T C 1.760 176.438 174.700 -0.036 0.000 1.039 118 T CA 1.078 63.157 62.100 -0.035 0.000 1.142 118 T CB -0.162 68.692 68.868 -0.024 0.000 0.866 118 T HN 0.405 nan 8.240 nan 0.000 0.444 119 K N 0.528 120.910 120.400 -0.030 0.000 2.057 119 K HA -0.040 4.273 4.320 -0.013 0.000 0.207 119 K C 2.317 178.882 176.600 -0.060 0.000 1.049 119 K CA 0.934 57.204 56.287 -0.029 0.000 0.931 119 K CB -0.391 32.102 32.500 -0.013 0.000 0.714 119 K HN 0.154 nan 8.250 nan 0.000 0.440 120 V N 1.000 120.860 119.914 -0.089 0.000 2.307 120 V HA -0.214 3.898 4.120 -0.013 0.000 0.245 120 V C 2.275 178.261 176.094 -0.181 0.000 1.045 120 V CA 1.454 63.654 62.300 -0.165 0.000 1.024 120 V CB -0.281 31.429 31.823 -0.188 0.000 0.651 120 V HN 0.078 nan 8.190 nan 0.000 0.449 121 V N -0.192 119.654 119.914 -0.113 0.000 2.332 121 V HA -0.305 3.808 4.120 -0.013 0.000 0.248 121 V C 2.407 178.424 176.094 -0.129 0.000 1.055 121 V CA 2.200 64.434 62.300 -0.110 0.000 1.038 121 V CB -0.673 31.126 31.823 -0.041 0.000 0.651 121 V HN 0.597 nan 8.190 nan 0.000 0.450 122 E N -0.175 119.970 120.200 -0.092 0.000 2.085 122 E HA -0.197 4.145 4.350 -0.013 0.000 0.194 122 E C 2.311 178.846 176.600 -0.107 0.000 0.994 122 E CA 1.912 58.266 56.400 -0.077 0.000 0.801 122 E CB -0.260 29.415 29.700 -0.042 0.000 0.743 122 E HN 0.602 nan 8.360 nan 0.000 0.453 123 T N 0.650 115.137 114.554 -0.110 0.000 2.777 123 T HA -0.139 4.203 4.350 -0.013 0.000 0.266 123 T C 1.846 176.377 174.700 -0.281 0.000 1.040 123 T CA 1.137 63.189 62.100 -0.080 0.000 1.141 123 T CB -0.114 68.790 68.868 0.059 0.000 0.868 123 T HN 0.134 nan 8.240 nan 0.000 0.444 124 M N 0.809 120.112 119.600 -0.494 0.000 2.117 124 M HA -0.072 4.400 4.480 -0.013 0.000 0.262 124 M C 2.425 178.515 176.300 -0.349 0.000 1.065 124 M CA 1.316 56.214 55.300 -0.671 0.000 1.114 124 M CB -0.313 31.869 32.600 -0.697 0.000 1.361 124 M HN 0.075 nan 8.290 nan 0.000 0.408 125 E N 0.248 120.306 120.200 -0.236 0.000 2.153 125 E HA -0.176 4.167 4.350 -0.013 0.000 0.194 125 E C 2.108 178.600 176.600 -0.181 0.000 0.988 125 E CA 1.021 57.331 56.400 -0.151 0.000 0.811 125 E CB -0.235 29.411 29.700 -0.090 0.000 0.746 125 E HN 0.536 nan 8.360 nan 0.000 0.466 126 Q N 0.118 119.759 119.800 -0.265 0.000 2.083 126 Q HA 0.013 4.345 4.340 -0.013 0.000 0.198 126 Q C 2.156 177.812 176.000 -0.572 0.000 0.969 126 Q CA 1.218 56.812 55.803 -0.348 0.000 0.838 126 Q CB -0.574 27.962 28.738 -0.335 0.000 0.900 126 Q HN 0.248 nan 8.270 nan 0.000 0.436 127 A N 0.941 123.327 122.820 -0.723 0.000 1.902 127 A HA -0.164 4.148 4.320 -0.013 0.000 0.217 127 A C 2.142 179.654 177.584 -0.121 0.000 1.181 127 A CA 1.450 53.245 52.037 -0.403 0.000 0.623 127 A CB -0.674 18.274 19.000 -0.087 0.000 0.818 127 A HN 0.329 nan 8.150 nan 0.000 0.443 128 L N -0.873 120.278 121.223 -0.120 0.000 2.027 128 L HA -0.085 4.248 4.340 -0.013 0.000 0.206 128 L C 2.243 179.096 176.870 -0.028 0.000 1.074 128 L CA 2.006 56.821 54.840 -0.042 0.000 0.745 128 L CB -0.590 41.441 42.059 -0.048 0.000 0.898 128 L HN 0.335 nan 8.230 nan 0.000 0.433 129 L N -0.559 120.631 121.223 -0.055 0.000 2.083 129 L HA -0.161 4.171 4.340 -0.013 0.000 0.209 129 L C 2.300 179.171 176.870 0.002 0.000 1.083 129 L CA 2.422 57.247 54.840 -0.026 0.000 0.752 129 L CB -0.862 41.175 42.059 -0.036 0.000 0.899 129 L HN 0.631 nan 8.230 nan 0.000 0.433 130 T N -4.075 110.483 114.554 0.008 0.000 3.086 130 T HA 0.328 4.670 4.350 -0.013 0.000 0.250 130 T C 1.247 175.995 174.700 0.079 0.000 1.074 130 T CA 0.188 62.325 62.100 0.063 0.000 0.988 130 T CB -0.286 68.663 68.868 0.136 0.000 0.988 130 T HN 0.580 nan 8.240 nan 0.000 0.530 131 G N 2.185 111.026 108.800 0.067 0.000 2.314 131 G HA2 -0.173 3.779 3.960 -0.013 0.000 0.292 131 G HA3 -0.173 3.779 3.960 -0.013 0.000 0.292 131 G C 0.071 175.044 174.900 0.121 0.000 1.059 131 G CA 0.368 45.522 45.100 0.090 0.000 0.982 131 G HN 1.215 nan 8.290 nan 0.000 0.505 132 T N -2.590 112.056 114.554 0.154 0.000 2.924 132 T HA 0.791 5.133 4.350 -0.013 0.000 0.291 132 T C -2.665 172.160 174.700 0.208 0.000 1.045 132 T CA -2.102 60.112 62.100 0.190 0.000 1.015 132 T CB 3.434 72.471 68.868 0.281 0.000 1.103 132 T HN -0.007 nan 8.240 nan 0.000 0.496 133 P HA 0.349 nan 4.420 nan 0.000 0.271 133 P C -1.363 176.100 177.300 0.271 0.000 1.233 133 P CA -0.373 62.824 63.100 0.162 0.000 0.789 133 P CB 0.212 31.954 31.700 0.070 0.000 0.951 134 F N 2.035 122.050 119.950 0.109 0.000 2.539 134 F HA 0.560 5.080 4.527 -0.013 0.000 0.318 134 F C -1.799 174.070 175.800 0.115 0.000 1.135 134 F CA -0.815 57.261 58.000 0.126 0.000 0.915 134 F CB 0.877 39.947 39.000 0.117 0.000 1.176 134 F HN -0.017 nan 8.300 nan 0.000 0.440 135 L N 7.131 127.951 121.223 -0.671 0.000 2.362 135 L HA 0.531 4.863 4.340 -0.013 0.000 0.271 135 L C -1.290 175.130 176.870 -0.749 0.000 1.002 135 L CA -0.557 53.946 54.840 -0.561 0.000 0.818 135 L CB 2.024 43.894 42.059 -0.314 0.000 1.298 135 L HN 0.684 nan 8.230 nan 0.000 0.420 136 F N 2.465 122.002 119.950 -0.687 0.000 2.562 136 F HA 0.528 5.048 4.527 -0.011 0.000 0.319 136 F C -1.207 174.379 175.800 -0.358 0.000 1.154 136 F CA -0.806 56.875 58.000 -0.531 0.000 0.931 136 F CB 1.312 40.010 39.000 -0.503 0.000 1.198 136 F HN 0.240 nan 8.300 nan 0.000 0.444 137 F N 5.733 125.786 119.950 0.171 0.000 2.411 137 F HA 0.325 4.844 4.527 -0.014 0.000 0.355 137 F C -0.701 175.003 175.800 -0.161 0.000 1.117 137 F CA -0.406 57.608 58.000 0.024 0.000 1.139 137 F CB 0.600 39.617 39.000 0.029 0.000 1.120 137 F HN 0.299 nan 8.300 nan 0.000 0.493 138 Y N 1.903 122.143 120.300 -0.100 0.000 2.323 138 Y HA 0.416 4.959 4.550 -0.012 0.000 0.331 138 Y C -0.053 175.829 175.900 -0.031 0.000 1.092 138 Y CA -0.611 57.363 58.100 -0.210 0.000 1.150 138 Y CB 1.275 39.532 38.460 -0.337 0.000 1.200 138 Y HN 0.413 nan 8.280 nan 0.000 0.472 139 D N 1.790 122.289 120.400 0.165 0.000 2.491 139 D HA 0.141 4.774 4.640 -0.013 0.000 0.232 139 D C -1.528 174.924 176.300 0.255 0.000 1.334 139 D CA -0.095 53.984 54.000 0.131 0.000 0.909 139 D CB 0.689 41.561 40.800 0.119 0.000 1.513 139 D HN 0.369 nan 8.370 nan 0.000 0.514 140 S N 0.766 116.613 115.700 0.245 0.000 2.572 140 S HA 0.593 5.056 4.470 -0.013 0.000 0.274 140 S C 1.030 175.812 174.600 0.303 0.000 1.150 140 S CA -0.064 58.330 58.200 0.324 0.000 0.944 140 S CB 1.306 64.664 63.200 0.262 0.000 1.071 140 S HN 0.275 nan 8.310 nan 0.000 0.479 141 G N 1.985 111.014 108.800 0.380 0.000 2.776 141 G HA2 0.469 4.421 3.960 -0.013 0.000 0.209 141 G HA3 0.469 4.421 3.960 -0.013 0.000 0.209 141 G C 0.928 175.955 174.900 0.212 0.000 1.145 141 G CA 0.484 45.771 45.100 0.310 0.000 0.791 141 G HN 1.593 nan 8.290 nan 0.000 0.530 142 G N -1.330 107.602 108.800 0.221 0.000 2.280 142 G HA2 0.468 4.420 3.960 -0.013 0.000 0.277 142 G HA3 0.468 4.420 3.960 -0.013 0.000 0.277 142 G C -0.113 174.963 174.900 0.293 0.000 1.288 142 G CA -0.256 44.987 45.100 0.238 0.000 1.075 142 G HN 1.099 nan 8.290 nan 0.000 0.480 143 A N -0.255 122.755 122.820 0.317 0.000 2.406 143 A HA 0.667 4.979 4.320 -0.013 0.000 0.243 143 A C 0.869 178.553 177.584 0.166 0.000 1.082 143 A CA 0.697 52.938 52.037 0.339 0.000 0.786 143 A CB 0.320 19.538 19.000 0.364 0.000 1.029 143 A HN 1.020 nan 8.150 nan 0.000 0.495 144 R N 2.520 123.082 120.500 0.104 0.000 2.408 144 R HA 0.209 4.542 4.340 -0.013 0.000 0.308 144 R C 0.416 176.755 176.300 0.065 0.000 1.210 144 R CA -0.637 55.495 56.100 0.054 0.000 1.115 144 R CB -0.234 30.072 30.300 0.010 0.000 1.127 144 R HN 0.723 nan 8.270 nan 0.000 0.523 145 I N 2.765 123.373 120.570 0.062 0.000 2.236 145 I HA -0.322 3.840 4.170 -0.013 0.000 0.249 145 I C 1.626 177.773 176.117 0.050 0.000 1.102 145 I CA 1.475 62.804 61.300 0.049 0.000 1.365 145 I CB -0.818 37.192 38.000 0.016 0.000 1.051 145 I HN 0.611 nan 8.210 nan 0.000 0.420 146 Q N 0.601 120.437 119.800 0.060 0.000 2.291 146 Q HA -0.160 4.173 4.340 -0.013 0.000 0.206 146 Q C 1.651 177.776 176.000 0.208 0.000 0.976 146 Q CA 1.033 56.922 55.803 0.143 0.000 0.875 146 Q CB -0.217 28.596 28.738 0.125 0.000 0.927 146 Q HN 0.593 nan 8.270 nan 0.000 0.450 147 E N -0.718 119.556 120.200 0.123 0.000 2.481 147 E HA 0.184 4.527 4.350 -0.013 0.000 0.198 147 E C 0.996 177.663 176.600 0.112 0.000 1.027 147 E CA 0.095 56.561 56.400 0.111 0.000 0.900 147 E CB 0.328 30.065 29.700 0.061 0.000 0.993 147 E HN 0.355 nan 8.360 nan 0.000 0.482 148 G N 2.914 111.788 108.800 0.123 0.000 2.684 148 G HA2 -0.421 3.531 3.960 -0.013 0.000 0.332 148 G HA3 -0.421 3.531 3.960 -0.013 0.000 0.332 148 G C 1.105 176.064 174.900 0.098 0.000 1.306 148 G CA 0.848 46.014 45.100 0.111 0.000 1.002 148 G HN 0.446 nan 8.290 nan 0.000 0.545 149 I N -1.345 119.278 120.570 0.088 0.000 2.850 149 I HA 0.032 4.194 4.170 -0.013 0.000 0.266 149 I C 1.683 177.839 176.117 0.064 0.000 1.257 149 I CA 2.286 63.633 61.300 0.078 0.000 1.465 149 I CB -0.382 37.657 38.000 0.065 0.000 1.091 149 I HN 0.255 nan 8.210 nan 0.000 0.467 150 D N 1.088 121.522 120.400 0.057 0.000 2.149 150 D HA -0.149 4.484 4.640 -0.013 0.000 0.201 150 D C 2.328 178.639 176.300 0.019 0.000 0.972 150 D CA 1.551 55.572 54.000 0.034 0.000 0.835 150 D CB 0.049 40.870 40.800 0.035 0.000 0.966 150 D HN 0.414 nan 8.370 nan 0.000 0.476 151 S N 0.218 115.938 115.700 0.032 0.000 2.368 151 S HA -0.111 4.351 4.470 -0.013 0.000 0.224 151 S C 1.897 176.520 174.600 0.038 0.000 1.029 151 S CA 0.355 58.550 58.200 -0.008 0.000 0.988 151 S CB -0.217 63.009 63.200 0.043 0.000 0.838 151 S HN 0.103 nan 8.310 nan 0.000 0.462 152 L N 1.631 122.940 121.223 0.142 0.000 2.012 152 L HA -0.016 4.317 4.340 -0.013 0.000 0.210 152 L C 2.531 179.490 176.870 0.147 0.000 1.073 152 L CA 2.523 57.497 54.840 0.223 0.000 0.748 152 L CB -1.380 40.773 42.059 0.156 0.000 0.891 152 L HN 0.372 nan 8.230 nan 0.000 0.431 153 S N -0.654 115.086 115.700 0.065 0.000 2.382 153 S HA -0.128 4.334 4.470 -0.013 0.000 0.228 153 S C 2.057 176.643 174.600 -0.024 0.000 1.027 153 S CA 1.165 59.378 58.200 0.022 0.000 0.991 153 S CB -0.895 62.310 63.200 0.008 0.000 0.823 153 S HN 0.694 nan 8.310 nan 0.000 0.469 154 G N -0.368 108.393 108.800 -0.064 0.000 2.446 154 G HA2 -0.219 3.733 3.960 -0.013 0.000 0.217 154 G HA3 -0.219 3.733 3.960 -0.013 0.000 0.217 154 G C 1.170 175.955 174.900 -0.192 0.000 1.168 154 G CA 1.103 46.118 45.100 -0.141 0.000 0.771 154 G HN 0.639 nan 8.290 nan 0.000 0.551 155 Y N 0.912 121.092 120.300 -0.199 0.000 2.145 155 Y HA -0.072 4.470 4.550 -0.012 0.000 0.286 155 Y C 3.165 178.541 175.900 -0.873 0.000 1.145 155 Y CA 0.775 58.553 58.100 -0.537 0.000 1.148 155 Y CB -0.482 37.718 38.460 -0.434 0.000 0.981 155 Y HN 0.238 nan 8.280 nan 0.000 0.507 156 G N 0.098 108.752 108.800 -0.243 0.000 2.469 156 G HA2 -0.274 3.678 3.960 -0.013 0.000 0.219 156 G HA3 -0.274 3.678 3.960 -0.013 0.000 0.219 156 G C 1.578 176.473 174.900 -0.009 0.000 1.150 156 G CA 1.134 46.186 45.100 -0.080 0.000 0.763 156 G HN 0.319 nan 8.290 nan 0.000 0.561 157 K N -0.603 119.776 120.400 -0.036 0.000 2.097 157 K HA 0.058 4.371 4.320 -0.013 0.000 0.206 157 K C 2.456 179.108 176.600 0.087 0.000 1.049 157 K CA 1.107 57.410 56.287 0.027 0.000 0.933 157 K CB -0.207 32.282 32.500 -0.018 0.000 0.717 157 K HN 0.352 nan 8.250 nan 0.000 0.442 158 M N 0.162 119.762 119.600 -0.001 0.000 2.132 158 M HA -0.128 4.344 4.480 -0.013 0.000 0.263 158 M C 1.393 177.866 176.300 0.288 0.000 1.065 158 M CA 1.565 56.928 55.300 0.106 0.000 1.122 158 M CB 0.041 32.711 32.600 0.116 0.000 1.365 158 M HN -0.025 nan 8.290 nan 0.000 0.411 159 F N -0.164 119.942 119.950 0.259 0.000 2.134 159 F HA -0.175 4.344 4.527 -0.013 0.000 0.299 159 F C 2.198 178.110 175.800 0.185 0.000 1.097 159 F CA 1.050 59.181 58.000 0.218 0.000 1.264 159 F CB -1.678 37.439 39.000 0.196 0.000 1.001 159 F HN 0.176 nan 8.300 nan 0.000 0.479 160 F N 0.776 120.876 119.950 0.249 0.000 2.171 160 F HA -0.115 4.404 4.527 -0.013 0.000 0.300 160 F C 2.319 178.180 175.800 0.102 0.000 1.090 160 F CA 1.355 59.439 58.000 0.140 0.000 1.293 160 F CB -0.388 38.665 39.000 0.089 0.000 1.013 160 F HN -0.069 nan 8.300 nan 0.000 0.486 161 A N 0.217 123.179 122.820 0.236 0.000 1.898 161 A HA -0.203 4.109 4.320 -0.013 0.000 0.216 161 A C 1.914 179.521 177.584 0.039 0.000 1.181 161 A CA 1.958 54.053 52.037 0.096 0.000 0.620 161 A CB -1.110 17.936 19.000 0.077 0.000 0.819 161 A HN 0.562 nan 8.150 nan 0.000 0.442 162 N N -0.283 118.497 118.700 0.132 0.000 2.149 162 N HA -0.119 4.613 4.740 -0.013 0.000 0.188 162 N C 1.452 176.997 175.510 0.059 0.000 1.019 162 N CA 1.491 54.631 53.050 0.150 0.000 0.857 162 N CB -0.187 38.450 38.487 0.250 0.000 0.997 162 N HN 0.265 nan 8.380 nan 0.000 0.426 163 V N 1.032 120.937 119.914 -0.016 0.000 2.453 163 V HA -0.176 3.937 4.120 -0.013 0.000 0.247 163 V C 2.215 178.207 176.094 -0.169 0.000 1.048 163 V CA 1.314 63.550 62.300 -0.107 0.000 1.049 163 V CB -0.411 31.304 31.823 -0.179 0.000 0.672 163 V HN 0.297 nan 8.190 nan 0.000 0.457 164 K N -0.145 120.105 120.400 -0.249 0.000 2.057 164 K HA -0.186 4.126 4.320 -0.013 0.000 0.207 164 K C 1.946 178.495 176.600 -0.084 0.000 1.049 164 K CA 1.521 57.678 56.287 -0.215 0.000 0.931 164 K CB -0.125 32.253 32.500 -0.203 0.000 0.714 164 K HN 0.293 nan 8.250 nan 0.000 0.440 165 L N 1.001 122.206 121.223 -0.032 0.000 2.395 165 L HA 0.049 4.381 4.340 -0.013 0.000 0.218 165 L C 0.963 177.883 176.870 0.084 0.000 1.130 165 L CA 0.717 55.578 54.840 0.034 0.000 0.826 165 L CB -0.331 41.765 42.059 0.061 0.000 0.941 165 L HN -0.009 nan 8.230 nan 0.000 0.451 166 S N -0.034 115.696 115.700 0.050 0.000 2.546 166 S HA 0.307 4.769 4.470 -0.013 0.000 0.290 166 S C 1.384 175.993 174.600 0.015 0.000 1.262 166 S CA 0.590 58.831 58.200 0.068 0.000 1.083 166 S CB -0.198 63.009 63.200 0.011 0.000 0.859 166 S HN 0.697 nan 8.310 nan 0.000 0.495 167 G N 2.893 111.719 108.800 0.045 0.000 2.184 167 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.264 167 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.264 167 G C 0.550 175.233 174.900 -0.362 0.000 0.975 167 G CA 0.387 45.313 45.100 -0.290 0.000 0.642 167 G HN 0.797 nan 8.290 nan 0.000 0.536 168 V N -0.563 119.354 119.914 0.004 0.000 2.854 168 V HA 0.427 4.539 4.120 -0.013 0.000 0.236 168 V C 1.301 177.601 176.094 0.344 0.000 1.157 168 V CA 1.381 63.719 62.300 0.063 0.000 1.187 168 V CB 0.698 32.551 31.823 0.049 0.000 0.949 168 V HN 1.098 nan 8.190 nan 0.000 0.488 169 V N -2.193 117.969 119.914 0.415 0.000 2.735 169 V HA 0.689 4.801 4.120 -0.013 0.000 0.310 169 V C -3.121 173.163 176.094 0.317 0.000 1.061 169 V CA -2.867 59.654 62.300 0.369 0.000 0.913 169 V CB 1.545 33.500 31.823 0.219 0.000 1.005 169 V HN 0.143 nan 8.190 nan 0.000 0.428 170 P HA 0.320 nan 4.420 nan 0.000 0.271 170 P C -1.022 176.377 177.300 0.165 0.000 1.216 170 P CA 0.160 63.210 63.100 -0.083 0.000 0.776 170 P CB 0.267 31.830 31.700 -0.228 0.000 0.881 171 Q N 2.115 122.058 119.800 0.239 0.000 2.325 171 Q HA 0.562 4.894 4.340 -0.013 0.000 0.270 171 Q C -0.687 175.436 176.000 0.204 0.000 1.020 171 Q CA -0.420 55.551 55.803 0.279 0.000 0.785 171 Q CB 1.788 30.738 28.738 0.352 0.000 1.259 171 Q HN 0.413 nan 8.270 nan 0.000 0.452 172 I N 1.798 122.438 120.570 0.116 0.000 2.406 172 I HA 0.586 4.748 4.170 -0.013 0.000 0.290 172 I C -0.489 175.646 176.117 0.031 0.000 0.999 172 I CA -0.783 60.559 61.300 0.070 0.000 1.124 172 I CB 1.782 39.764 38.000 -0.029 0.000 1.289 172 I HN 0.566 nan 8.210 nan 0.000 0.441 173 A N 7.821 130.695 122.820 0.090 0.000 2.304 173 A HA 0.829 5.142 4.320 -0.013 0.000 0.323 173 A C -0.605 176.986 177.584 0.010 0.000 1.195 173 A CA -0.426 51.696 52.037 0.141 0.000 0.826 173 A CB 0.580 19.637 19.000 0.096 0.000 1.184 173 A HN 0.692 nan 8.150 nan 0.000 0.496 174 I N 4.081 124.629 120.570 -0.036 0.000 2.411 174 I HA 0.236 4.399 4.170 -0.013 0.000 0.284 174 I C -0.798 175.346 176.117 0.046 0.000 1.012 174 I CA -0.516 60.719 61.300 -0.108 0.000 1.119 174 I CB 1.422 39.161 38.000 -0.434 0.000 1.261 174 I HN 0.406 nan 8.210 nan 0.000 0.448 175 I N 5.746 126.316 120.570 -0.001 0.000 2.322 175 I HA 0.260 4.422 4.170 -0.013 0.000 0.292 175 I C 1.056 177.178 176.117 0.009 0.000 1.060 175 I CA 0.097 61.385 61.300 -0.019 0.000 1.309 175 I CB 0.786 38.692 38.000 -0.157 0.000 1.415 175 I HN 0.650 nan 8.210 nan 0.000 0.492 176 A N 4.594 127.455 122.820 0.067 0.000 2.594 176 A HA 0.735 5.047 4.320 -0.013 0.000 0.287 176 A C 0.767 178.340 177.584 -0.018 0.000 1.227 176 A CA 0.267 52.338 52.037 0.057 0.000 0.952 176 A CB 0.174 19.274 19.000 0.165 0.000 1.161 176 A HN 0.833 nan 8.150 nan 0.000 0.524 177 G N -0.670 108.093 108.800 -0.061 0.000 2.450 177 G HA2 0.484 4.436 3.960 -0.013 0.000 0.273 177 G HA3 0.484 4.436 3.960 -0.013 0.000 0.273 177 G C -3.545 171.279 174.900 -0.127 0.000 1.221 177 G CA -0.620 44.395 45.100 -0.141 0.000 0.900 177 G HN -0.059 nan 8.290 nan 0.000 0.483 178 P HA 0.429 nan 4.420 nan 0.000 0.272 178 P C -0.499 176.759 177.300 -0.070 0.000 1.223 178 P CA -0.105 62.937 63.100 -0.097 0.000 0.784 178 P CB 1.379 33.050 31.700 -0.048 0.000 0.923 179 C N 3.204 122.413 119.300 -0.152 0.000 3.430 179 C HA 0.688 5.141 4.460 -0.013 0.000 0.268 179 C C -0.211 174.649 174.990 -0.217 0.000 1.101 179 C CA -0.143 58.797 59.018 -0.130 0.000 1.286 179 C CB -1.356 26.258 27.740 -0.210 0.000 1.795 179 C HN 0.646 nan 8.230 nan 0.000 0.569 180 A N 2.840 125.596 122.820 -0.106 0.000 2.304 180 A HA 0.891 5.203 4.320 -0.013 0.000 0.301 180 A C 0.971 178.569 177.584 0.024 0.000 1.132 180 A CA 0.949 52.955 52.037 -0.052 0.000 0.819 180 A CB 0.371 19.447 19.000 0.126 0.000 1.094 180 A HN 2.556 nan 8.150 nan 0.000 0.492 181 G N 0.998 109.841 108.800 0.071 0.000 2.562 181 G HA2 0.073 4.025 3.960 -0.013 0.000 0.250 181 G HA3 0.073 4.025 3.960 -0.013 0.000 0.250 181 G C 1.151 175.956 174.900 -0.159 0.000 1.269 181 G CA 0.393 45.492 45.100 -0.001 0.000 0.919 181 G HN 1.958 nan 8.290 nan 0.000 0.574 182 G N -0.017 108.689 108.800 -0.157 0.000 2.498 182 G HA2 0.279 4.231 3.960 -0.013 0.000 0.219 182 G HA3 0.279 4.231 3.960 -0.013 0.000 0.219 182 G C 2.047 176.889 174.900 -0.097 0.000 1.119 182 G CA 2.501 47.514 45.100 -0.145 0.000 0.766 182 G HN 1.953 nan 8.290 nan 0.000 0.552 183 A N 1.006 123.725 122.820 -0.170 0.000 1.986 183 A HA -0.051 4.262 4.320 -0.013 0.000 0.220 183 A C 2.623 180.253 177.584 0.077 0.000 1.171 183 A CA 2.121 54.228 52.037 0.116 0.000 0.640 183 A CB -0.527 18.622 19.000 0.247 0.000 0.811 183 A HN 0.311 nan 8.150 nan 0.000 0.451 184 S N -1.391 114.194 115.700 -0.192 0.000 2.469 184 S HA -0.150 4.312 4.470 -0.013 0.000 0.238 184 S C 1.482 175.887 174.600 -0.325 0.000 0.998 184 S CA 1.150 59.149 58.200 -0.335 0.000 0.957 184 S CB -0.603 62.345 63.200 -0.420 0.000 0.764 184 S HN 0.756 nan 8.310 nan 0.000 0.514 185 Y N 1.004 121.183 120.300 -0.203 0.000 2.439 185 Y HA -0.081 4.462 4.550 -0.011 0.000 0.292 185 Y C 2.867 178.606 175.900 -0.269 0.000 1.130 185 Y CA 0.665 58.527 58.100 -0.397 0.000 1.254 185 Y CB -0.161 37.770 38.460 -0.882 0.000 1.000 185 Y HN 0.297 nan 8.280 nan 0.000 0.554 186 S N 0.382 116.196 115.700 0.191 0.000 2.338 186 S HA -0.096 4.367 4.470 -0.013 0.000 0.218 186 S C -0.605 174.077 174.600 0.136 0.000 1.032 186 S CA 1.241 59.671 58.200 0.383 0.000 0.999 186 S CB -1.075 62.533 63.200 0.680 0.000 0.905 186 S HN 0.150 nan 8.310 nan 0.000 0.439 187 P HA -0.028 nan 4.420 nan 0.000 0.216 187 P C 1.422 178.670 177.300 -0.088 0.000 1.153 187 P CA 1.675 64.611 63.100 -0.273 0.000 0.858 187 P CB -0.249 31.096 31.700 -0.592 0.000 0.789 188 A N -1.018 121.752 122.820 -0.083 0.000 2.019 188 A HA -0.139 4.173 4.320 -0.013 0.000 0.219 188 A C 2.001 179.593 177.584 0.013 0.000 1.164 188 A CA 1.348 53.370 52.037 -0.026 0.000 0.644 188 A CB -1.509 17.495 19.000 0.007 0.000 0.805 188 A HN 0.176 nan 8.150 nan 0.000 0.449 189 L N 0.105 121.352 121.223 0.040 0.000 2.567 189 L HA 0.050 4.383 4.340 -0.013 0.000 0.225 189 L C 1.550 178.478 176.870 0.097 0.000 1.119 189 L CA 0.467 55.343 54.840 0.060 0.000 0.871 189 L CB -0.397 41.713 42.059 0.085 0.000 1.036 189 L HN 0.530 nan 8.230 nan 0.000 0.459 190 T N -4.659 109.962 114.554 0.111 0.000 2.814 190 T HA 0.108 4.451 4.350 -0.013 0.000 0.284 190 T C 0.764 175.472 174.700 0.014 0.000 0.998 190 T CA -0.579 61.603 62.100 0.136 0.000 0.935 190 T CB 1.098 70.080 68.868 0.190 0.000 1.167 190 T HN -0.054 nan 8.240 nan 0.000 0.545 191 D N -0.600 119.779 120.400 -0.034 0.000 2.216 191 D HA 0.169 4.802 4.640 -0.013 0.000 0.208 191 D C -0.188 175.447 176.300 -1.109 0.000 0.960 191 D CA 1.030 54.790 54.000 -0.401 0.000 0.861 191 D CB 0.078 40.758 40.800 -0.200 0.000 0.985 191 D HN 0.470 nan 8.370 nan 0.000 0.493 192 F N 0.102 119.868 119.950 -0.308 0.000 2.581 192 F HA 0.442 4.961 4.527 -0.013 0.000 0.311 192 F C -0.293 175.475 175.800 -0.054 0.000 1.113 192 F CA -0.887 56.838 58.000 -0.457 0.000 0.935 192 F CB 2.092 40.985 39.000 -0.178 0.000 1.232 192 F HN -0.370 nan 8.300 nan 0.000 0.445 193 I N 4.520 125.316 120.570 0.377 0.000 2.362 193 I HA 0.445 4.607 4.170 -0.013 0.000 0.289 193 I C -0.787 175.513 176.117 0.306 0.000 0.994 193 I CA -0.536 60.911 61.300 0.244 0.000 1.158 193 I CB 1.659 39.722 38.000 0.104 0.000 1.315 193 I HN 0.450 nan 8.210 nan 0.000 0.451 194 I N 6.827 127.514 120.570 0.195 0.000 2.339 194 I HA 0.411 4.573 4.170 -0.013 0.000 0.290 194 I C -0.290 175.862 176.117 0.058 0.000 0.994 194 I CA -0.255 61.157 61.300 0.187 0.000 1.191 194 I CB 1.561 39.597 38.000 0.060 0.000 1.343 194 I HN 0.533 nan 8.210 nan 0.000 0.458 195 M N 6.527 126.154 119.600 0.045 0.000 2.311 195 M HA 0.393 4.865 4.480 -0.013 0.000 0.325 195 M C 0.045 176.336 176.300 -0.015 0.000 1.061 195 M CA -0.466 54.820 55.300 -0.025 0.000 0.957 195 M CB 1.781 34.337 32.600 -0.075 0.000 1.646 195 M HN 0.710 nan 8.290 nan 0.000 0.434 196 T N 0.850 115.386 114.554 -0.029 0.000 2.849 196 T HA 0.348 4.690 4.350 -0.013 0.000 0.284 196 T C 0.667 175.326 174.700 -0.067 0.000 1.004 196 T CA -0.615 61.470 62.100 -0.025 0.000 1.021 196 T CB 0.980 69.841 68.868 -0.011 0.000 1.013 196 T HN 0.792 nan 8.240 nan 0.000 0.527 197 K N 0.150 120.520 120.400 -0.051 0.000 2.504 197 K HA 0.024 4.336 4.320 -0.013 0.000 0.195 197 K C 1.581 178.118 176.600 -0.106 0.000 1.036 197 K CA 0.382 56.627 56.287 -0.070 0.000 0.984 197 K CB 0.096 32.579 32.500 -0.029 0.000 0.788 197 K HN 0.401 nan 8.250 nan 0.000 0.488 198 K N -0.075 120.266 120.400 -0.098 0.000 2.379 198 K HA 0.140 4.452 4.320 -0.013 0.000 0.194 198 K C 0.744 177.240 176.600 -0.173 0.000 1.031 198 K CA 0.113 56.349 56.287 -0.084 0.000 1.037 198 K CB 0.427 32.903 32.500 -0.039 0.000 0.824 198 K HN 0.030 nan 8.250 nan 0.000 0.516 199 A N 1.209 123.874 122.820 -0.259 0.000 2.271 199 A HA 0.506 4.819 4.320 -0.013 0.000 0.288 199 A C -0.928 176.263 177.584 -0.655 0.000 1.094 199 A CA -0.183 51.673 52.037 -0.301 0.000 0.828 199 A CB 0.190 19.076 19.000 -0.191 0.000 1.091 199 A HN 0.342 nan 8.150 nan 0.000 0.493 200 H N -1.033 117.944 119.070 -0.154 0.000 2.974 200 H HA 0.639 5.188 4.556 -0.011 0.000 0.366 200 H C -0.692 174.374 175.328 -0.437 0.000 1.155 200 H CA -0.314 55.609 56.048 -0.209 0.000 1.186 200 H CB 1.809 31.466 29.762 -0.174 0.000 1.799 200 H HN 0.783 nan 8.280 nan 0.000 0.541 201 M N 3.793 123.176 119.600 -0.362 0.000 2.421 201 M HA 0.606 5.078 4.480 -0.013 0.000 0.287 201 M C -2.066 174.056 176.300 -0.296 0.000 1.183 201 M CA -0.662 54.335 55.300 -0.505 0.000 0.916 201 M CB 1.862 34.187 32.600 -0.459 0.000 1.701 201 M HN 0.599 nan 8.290 nan 0.000 0.470 202 F N 2.572 122.549 119.950 0.045 0.000 2.793 202 F HA 0.409 4.931 4.527 -0.008 0.000 0.316 202 F C -0.885 174.871 175.800 -0.074 0.000 1.147 202 F CA -1.176 56.837 58.000 0.023 0.000 0.930 202 F CB -0.128 38.890 39.000 0.030 0.000 1.277 202 F HN 0.367 nan 8.300 nan 0.000 0.443 203 I N 0.359 121.027 120.570 0.164 0.000 2.339 203 I HA 0.039 4.202 4.170 -0.013 0.000 0.245 203 I C 0.713 176.886 176.117 0.094 0.000 1.096 203 I CA 1.249 62.559 61.300 0.018 0.000 1.408 203 I CB -0.700 37.271 38.000 -0.049 0.000 1.092 203 I HN 0.654 nan 8.210 nan 0.000 0.423 204 T N 1.499 116.093 114.554 0.067 0.000 2.792 204 T HA 0.580 4.923 4.350 -0.013 0.000 0.280 204 T C 0.364 174.929 174.700 -0.225 0.000 0.990 204 T CA -0.552 61.533 62.100 -0.025 0.000 0.960 204 T CB 1.944 70.788 68.868 -0.039 0.000 0.939 204 T HN 0.304 nan 8.240 nan 0.000 0.439 205 G N 2.882 111.486 108.800 -0.326 0.000 2.651 205 G HA2 0.333 4.285 3.960 -0.013 0.000 0.260 205 G HA3 0.333 4.285 3.960 -0.013 0.000 0.260 205 G C -1.580 173.002 174.900 -0.530 0.000 1.216 205 G CA -1.328 43.307 45.100 -0.775 0.000 0.913 205 G HN 0.396 nan 8.290 nan 0.000 0.535 206 P HA -0.123 nan 4.420 nan 0.000 0.216 206 P C 1.839 179.031 177.300 -0.180 0.000 1.150 206 P CA 1.075 63.999 63.100 -0.293 0.000 0.837 206 P CB 0.228 31.785 31.700 -0.238 0.000 0.786 207 Q N -0.503 119.202 119.800 -0.158 0.000 1.993 207 Q HA -0.085 4.247 4.340 -0.013 0.000 0.202 207 Q C 2.273 178.224 176.000 -0.082 0.000 0.984 207 Q CA 1.313 57.059 55.803 -0.095 0.000 0.837 207 Q CB -1.701 26.996 28.738 -0.068 0.000 0.902 207 Q HN 0.158 nan 8.270 nan 0.000 0.423 208 V N 1.590 121.451 119.914 -0.089 0.000 2.295 208 V HA -0.233 3.879 4.120 -0.013 0.000 0.246 208 V C 2.460 178.512 176.094 -0.068 0.000 1.049 208 V CA 1.431 63.692 62.300 -0.065 0.000 1.024 208 V CB -0.624 31.165 31.823 -0.057 0.000 0.648 208 V HN 0.244 nan 8.190 nan 0.000 0.447 209 I N -0.289 120.224 120.570 -0.096 0.000 2.208 209 I HA -0.318 3.845 4.170 -0.013 0.000 0.245 209 I C 2.626 178.703 176.117 -0.065 0.000 1.097 209 I CA 1.946 63.195 61.300 -0.084 0.000 1.363 209 I CB -0.365 37.568 38.000 -0.112 0.000 1.051 209 I HN 0.304 nan 8.210 nan 0.000 0.413 210 K N 0.786 121.144 120.400 -0.069 0.000 2.001 210 K HA -0.201 4.111 4.320 -0.013 0.000 0.208 210 K C 2.372 178.948 176.600 -0.040 0.000 1.048 210 K CA 1.965 58.221 56.287 -0.053 0.000 0.932 210 K CB -0.100 32.368 32.500 -0.053 0.000 0.715 210 K HN 0.365 nan 8.250 nan 0.000 0.437 211 S N -0.041 115.635 115.700 -0.040 0.000 2.383 211 S HA -0.121 4.341 4.470 -0.013 0.000 0.229 211 S C 1.983 176.568 174.600 -0.026 0.000 1.030 211 S CA 1.571 59.753 58.200 -0.030 0.000 1.002 211 S CB -0.480 62.703 63.200 -0.028 0.000 0.829 211 S HN 0.144 nan 8.310 nan 0.000 0.467 212 V N 2.069 121.966 119.914 -0.029 0.000 2.500 212 V HA 0.010 4.123 4.120 -0.013 0.000 0.243 212 V C 2.906 178.987 176.094 -0.023 0.000 1.039 212 V CA 1.741 64.026 62.300 -0.023 0.000 1.053 212 V CB -0.711 31.099 31.823 -0.023 0.000 0.695 212 V HN 0.866 nan 8.190 nan 0.000 0.463 213 T N -3.611 110.927 114.554 -0.028 0.000 3.001 213 T HA 0.357 4.700 4.350 -0.013 0.000 0.251 213 T C 1.592 176.277 174.700 -0.025 0.000 1.040 213 T CA 1.067 63.152 62.100 -0.025 0.000 0.985 213 T CB 0.947 69.798 68.868 -0.028 0.000 1.011 213 T HN 0.889 nan 8.240 nan 0.000 0.509 214 G N 1.353 110.136 108.800 -0.028 0.000 2.205 214 G HA2 -0.253 3.699 3.960 -0.013 0.000 0.261 214 G HA3 -0.253 3.699 3.960 -0.013 0.000 0.261 214 G C -0.147 174.736 174.900 -0.029 0.000 0.980 214 G CA 0.143 45.227 45.100 -0.026 0.000 0.632 214 G HN 0.666 nan 8.290 nan 0.000 0.533 215 E N 1.479 121.659 120.200 -0.034 0.000 2.376 215 E HA 0.346 4.689 4.350 -0.013 0.000 0.266 215 E C -0.726 175.848 176.600 -0.043 0.000 1.009 215 E CA 0.044 56.422 56.400 -0.036 0.000 0.902 215 E CB 0.414 30.090 29.700 -0.040 0.000 0.972 215 E HN 0.265 nan 8.360 nan 0.000 0.439 216 D N 2.498 122.875 120.400 -0.037 0.000 2.329 216 D HA 0.341 4.973 4.640 -0.013 0.000 0.232 216 D C -1.015 175.261 176.300 -0.041 0.000 1.088 216 D CA -0.198 53.779 54.000 -0.039 0.000 0.835 216 D CB 1.589 42.371 40.800 -0.029 0.000 1.078 216 D HN 0.056 nan 8.370 nan 0.000 0.495 217 V N 1.753 121.635 119.914 -0.052 0.000 3.048 217 V HA 0.540 4.652 4.120 -0.013 0.000 0.303 217 V C -0.458 175.603 176.094 -0.055 0.000 1.214 217 V CA -0.619 61.651 62.300 -0.050 0.000 0.984 217 V CB 2.277 34.063 31.823 -0.061 0.000 1.054 217 V HN 0.688 nan 8.190 nan 0.000 0.430 218 T N 3.031 117.566 114.554 -0.031 0.000 2.874 218 T HA 0.667 5.009 4.350 -0.013 0.000 0.281 218 T C 1.307 176.004 174.700 -0.006 0.000 0.994 218 T CA 0.219 62.304 62.100 -0.025 0.000 1.015 218 T CB 1.651 70.517 68.868 -0.003 0.000 1.028 218 T HN 1.451 nan 8.240 nan 0.000 0.523 219 A N 0.728 123.546 122.820 -0.004 0.000 1.908 219 A HA -0.094 4.219 4.320 -0.013 0.000 0.218 219 A C 2.079 179.815 177.584 0.253 0.000 1.181 219 A CA 1.867 53.971 52.037 0.110 0.000 0.627 219 A CB -1.168 17.808 19.000 -0.041 0.000 0.818 219 A HN 0.932 nan 8.150 nan 0.000 0.445 220 D N -0.449 120.058 120.400 0.179 0.000 2.117 220 D HA -0.115 4.517 4.640 -0.013 0.000 0.197 220 D C 2.002 178.398 176.300 0.160 0.000 0.987 220 D CA 1.442 55.617 54.000 0.293 0.000 0.829 220 D CB -0.185 40.745 40.800 0.218 0.000 0.961 220 D HN 0.669 nan 8.370 nan 0.000 0.460 221 E N -0.469 119.784 120.200 0.089 0.000 2.152 221 E HA -0.114 4.228 4.350 -0.013 0.000 0.192 221 E C 1.972 178.584 176.600 0.021 0.000 0.983 221 E CA 0.274 56.697 56.400 0.038 0.000 0.818 221 E CB 0.105 29.812 29.700 0.012 0.000 0.758 221 E HN 0.178 nan 8.360 nan 0.000 0.467 222 L N -0.373 120.880 121.223 0.051 0.000 2.068 222 L HA 0.100 4.433 4.340 -0.013 0.000 0.204 222 L C 1.655 178.557 176.870 0.053 0.000 1.076 222 L CA 1.892 56.753 54.840 0.035 0.000 0.753 222 L CB 0.070 42.132 42.059 0.006 0.000 0.910 222 L HN 0.089 nan 8.230 nan 0.000 0.439 223 G N -1.091 107.856 108.800 0.245 0.000 4.238 223 G HA2 0.387 4.340 3.960 -0.013 0.000 0.292 223 G HA3 0.387 4.340 3.960 -0.013 0.000 0.292 223 G C 0.434 175.473 174.900 0.231 0.000 1.036 223 G CA 0.172 45.396 45.100 0.206 0.000 0.812 223 G HN 0.559 nan 8.290 nan 0.000 0.489 224 G N -0.519 108.374 108.800 0.154 0.000 2.634 224 G HA2 0.459 4.412 3.960 -0.013 0.000 0.255 224 G HA3 0.459 4.412 3.960 -0.013 0.000 0.255 224 G C 1.316 176.246 174.900 0.049 0.000 1.205 224 G CA 0.342 45.461 45.100 0.032 0.000 0.884 224 G HN 0.450 nan 8.290 nan 0.000 0.549 225 A N -0.097 122.706 122.820 -0.028 0.000 1.917 225 A HA -0.081 4.231 4.320 -0.013 0.000 0.219 225 A C 2.193 179.795 177.584 0.030 0.000 1.182 225 A CA 2.002 54.045 52.037 0.011 0.000 0.633 225 A CB -0.348 18.632 19.000 -0.034 0.000 0.819 225 A HN 0.574 nan 8.150 nan 0.000 0.448 226 E N -0.155 120.050 120.200 0.008 0.000 2.110 226 E HA -0.110 4.233 4.350 -0.013 0.000 0.193 226 E C 2.337 178.935 176.600 -0.004 0.000 0.988 226 E CA 1.250 57.654 56.400 0.006 0.000 0.804 226 E CB -0.648 29.055 29.700 0.004 0.000 0.745 226 E HN 0.591 nan 8.360 nan 0.000 0.458 227 A N 1.247 124.047 122.820 -0.033 0.000 1.898 227 A HA -0.182 4.131 4.320 -0.013 0.000 0.216 227 A C 1.992 179.496 177.584 -0.133 0.000 1.181 227 A CA 1.286 53.267 52.037 -0.092 0.000 0.620 227 A CB -0.663 18.248 19.000 -0.148 0.000 0.819 227 A HN 0.246 nan 8.150 nan 0.000 0.442 228 H N -1.601 117.435 119.070 -0.057 0.000 2.357 228 H HA -0.104 4.446 4.556 -0.010 0.000 0.301 228 H C 2.086 177.319 175.328 -0.159 0.000 1.082 228 H CA 2.068 58.051 56.048 -0.109 0.000 1.342 228 H CB -0.254 29.435 29.762 -0.122 0.000 1.389 228 H HN 0.557 nan 8.280 nan 0.000 0.511 229 M N 0.721 120.325 119.600 0.006 0.000 2.064 229 M HA -0.021 4.451 4.480 -0.013 0.000 0.260 229 M C 2.346 178.654 176.300 0.014 0.000 1.073 229 M CA 2.108 57.379 55.300 -0.049 0.000 1.124 229 M CB -0.467 32.125 32.600 -0.013 0.000 1.326 229 M HN 0.116 nan 8.290 nan 0.000 0.410 230 A N -0.791 122.067 122.820 0.064 0.000 1.975 230 A HA 0.171 4.484 4.320 -0.013 0.000 0.215 230 A C 2.045 179.750 177.584 0.202 0.000 1.170 230 A CA 1.244 53.370 52.037 0.148 0.000 0.656 230 A CB -0.575 18.461 19.000 0.060 0.000 0.821 230 A HN 0.598 nan 8.150 nan 0.000 0.449 231 I N -1.665 118.960 120.570 0.092 0.000 2.900 231 I HA -0.037 4.126 4.170 -0.013 0.000 0.251 231 I C 2.359 178.526 176.117 0.083 0.000 1.102 231 I CA 0.862 62.212 61.300 0.082 0.000 1.457 231 I CB -0.333 37.666 38.000 -0.002 0.000 1.285 231 I HN 0.114 nan 8.210 nan 0.000 0.459 232 S N 0.562 116.238 115.700 -0.041 0.000 2.428 232 S HA 0.005 4.467 4.470 -0.013 0.000 0.230 232 S C 1.611 176.073 174.600 -0.231 0.000 1.014 232 S CA 0.999 59.153 58.200 -0.077 0.000 0.957 232 S CB -0.225 62.941 63.200 -0.057 0.000 0.784 232 S HN 0.713 nan 8.310 nan 0.000 0.499 233 G N 1.506 109.949 108.800 -0.595 0.000 2.198 233 G HA2 -0.321 3.631 3.960 -0.013 0.000 0.260 233 G HA3 -0.321 3.631 3.960 -0.013 0.000 0.260 233 G C 0.425 174.918 174.900 -0.679 0.000 1.025 233 G CA 0.622 44.890 45.100 -1.388 0.000 0.769 233 G HN 0.594 nan 8.290 nan 0.000 0.507 234 N N -0.554 117.921 118.700 -0.375 0.000 2.395 234 N HA 0.269 5.001 4.740 -0.013 0.000 0.175 234 N C 1.239 176.556 175.510 -0.323 0.000 1.029 234 N CA 0.829 53.730 53.050 -0.248 0.000 0.897 234 N CB 0.246 38.688 38.487 -0.074 0.000 0.991 234 N HN 0.821 nan 8.380 nan 0.000 0.441 235 I N -3.097 117.255 120.570 -0.363 0.000 2.957 235 I HA 0.389 4.551 4.170 -0.013 0.000 0.310 235 I C -0.104 175.721 176.117 -0.486 0.000 1.063 235 I CA -0.768 60.349 61.300 -0.306 0.000 1.033 235 I CB 1.680 39.596 38.000 -0.140 0.000 1.230 235 I HN -0.156 nan 8.210 nan 0.000 0.447 236 H N 1.713 120.709 119.070 -0.122 0.000 2.681 236 H HA 0.459 5.008 4.556 -0.012 0.000 0.268 236 H C -1.005 173.853 175.328 -0.783 0.000 0.967 236 H CA 0.494 56.325 56.048 -0.363 0.000 1.233 236 H CB 0.405 30.078 29.762 -0.147 0.000 1.445 236 H HN 0.435 nan 8.280 nan 0.000 0.494 237 F N -0.246 119.780 119.950 0.126 0.000 2.596 237 F HA 0.451 4.970 4.527 -0.013 0.000 0.311 237 F C -0.873 174.940 175.800 0.022 0.000 1.116 237 F CA -1.269 56.769 58.000 0.064 0.000 0.957 237 F CB 1.830 40.864 39.000 0.056 0.000 1.250 237 F HN -0.346 nan 8.300 nan 0.000 0.444 238 V N 2.633 122.655 119.914 0.180 0.000 2.394 238 V HA 0.812 4.924 4.120 -0.013 0.000 0.282 238 V C -0.153 176.000 176.094 0.097 0.000 1.031 238 V CA -0.626 61.732 62.300 0.096 0.000 0.881 238 V CB 1.320 33.175 31.823 0.052 0.000 0.982 238 V HN 0.892 nan 8.190 nan 0.000 0.451 239 A N 3.070 125.927 122.820 0.062 0.000 2.337 239 A HA 0.688 5.000 4.320 -0.013 0.000 0.329 239 A C 0.803 178.400 177.584 0.021 0.000 1.146 239 A CA -0.419 51.643 52.037 0.041 0.000 0.800 239 A CB 1.355 20.374 19.000 0.031 0.000 1.220 239 A HN 0.832 nan 8.150 nan 0.000 0.472 240 E N 1.077 121.288 120.200 0.017 0.000 2.051 240 E HA -0.101 4.242 4.350 -0.013 0.000 0.192 240 E C 0.247 176.850 176.600 0.006 0.000 0.991 240 E CA 2.432 58.838 56.400 0.010 0.000 0.799 240 E CB 0.059 29.764 29.700 0.008 0.000 0.748 240 E HN 0.866 nan 8.360 nan 0.000 0.449 241 D N -2.981 117.424 120.400 0.010 0.000 2.825 241 D HA 0.139 4.771 4.640 -0.013 0.000 0.327 241 D C 0.124 176.440 176.300 0.027 0.000 1.277 241 D CA -0.378 53.629 54.000 0.012 0.000 0.950 241 D CB -0.289 40.516 40.800 0.008 0.000 1.438 241 D HN -0.257 nan 8.370 nan 0.000 0.526 242 D N -0.419 120.002 120.400 0.035 0.000 2.123 242 D HA -0.116 4.516 4.640 -0.013 0.000 0.196 242 D C 1.084 177.418 176.300 0.057 0.000 0.992 242 D CA 1.215 55.254 54.000 0.065 0.000 0.833 242 D CB -0.174 40.652 40.800 0.043 0.000 0.954 242 D HN 0.361 nan 8.370 nan 0.000 0.455 243 D N 0.347 120.761 120.400 0.023 0.000 2.104 243 D HA -0.116 4.516 4.640 -0.013 0.000 0.194 243 D C 2.011 178.316 176.300 0.010 0.000 0.994 243 D CA 1.467 55.474 54.000 0.011 0.000 0.830 243 D CB -0.312 40.486 40.800 -0.004 0.000 0.959 243 D HN 0.163 nan 8.370 nan 0.000 0.452 244 A N 0.803 123.627 122.820 0.007 0.000 1.930 244 A HA 0.011 4.323 4.320 -0.013 0.000 0.217 244 A C 2.288 179.866 177.584 -0.010 0.000 1.175 244 A CA 2.033 54.068 52.037 -0.003 0.000 0.627 244 A CB -0.597 18.405 19.000 0.002 0.000 0.815 244 A HN 0.232 nan 8.150 nan 0.000 0.443 245 A N -0.096 122.731 122.820 0.011 0.000 1.933 245 A HA -0.155 4.157 4.320 -0.013 0.000 0.218 245 A C 1.890 179.460 177.584 -0.023 0.000 1.175 245 A CA 1.706 53.742 52.037 -0.001 0.000 0.628 245 A CB -0.478 18.550 19.000 0.047 0.000 0.814 245 A HN 0.612 nan 8.150 nan 0.000 0.444 246 E N -0.136 120.087 120.200 0.038 0.000 2.072 246 E HA -0.114 4.228 4.350 -0.013 0.000 0.191 246 E C 1.928 178.510 176.600 -0.031 0.000 0.985 246 E CA 1.096 57.522 56.400 0.042 0.000 0.801 246 E CB -0.254 29.503 29.700 0.094 0.000 0.750 246 E HN 0.617 nan 8.360 nan 0.000 0.452 247 L N 0.503 121.702 121.223 -0.039 0.000 2.046 247 L HA -0.176 4.156 4.340 -0.013 0.000 0.208 247 L C 2.392 179.196 176.870 -0.110 0.000 1.077 247 L CA 0.917 55.719 54.840 -0.063 0.000 0.747 247 L CB -0.337 41.693 42.059 -0.049 0.000 0.896 247 L HN 0.185 nan 8.230 nan 0.000 0.432 248 I N -0.122 120.363 120.570 -0.141 0.000 2.226 248 I HA -0.290 3.872 4.170 -0.013 0.000 0.245 248 I C 2.831 178.748 176.117 -0.333 0.000 1.100 248 I CA 1.155 62.298 61.300 -0.261 0.000 1.374 248 I CB -0.456 37.358 38.000 -0.311 0.000 1.057 248 I HN 0.200 nan 8.210 nan 0.000 0.413 249 A N 1.036 123.699 122.820 -0.262 0.000 1.892 249 A HA -0.264 4.048 4.320 -0.013 0.000 0.218 249 A C 2.314 179.771 177.584 -0.211 0.000 1.188 249 A CA 1.942 53.825 52.037 -0.256 0.000 0.631 249 A CB -0.521 18.351 19.000 -0.214 0.000 0.822 249 A HN 0.357 nan 8.150 nan 0.000 0.447 250 K N -0.677 119.630 120.400 -0.156 0.000 2.057 250 K HA -0.156 4.156 4.320 -0.013 0.000 0.206 250 K C 2.194 178.704 176.600 -0.150 0.000 1.050 250 K CA 1.534 57.743 56.287 -0.130 0.000 0.935 250 K CB -0.136 32.308 32.500 -0.094 0.000 0.715 250 K HN 0.335 nan 8.250 nan 0.000 0.439 251 K N 1.707 122.017 120.400 -0.150 0.000 2.026 251 K HA -0.152 4.161 4.320 -0.013 0.000 0.208 251 K C 1.969 178.528 176.600 -0.068 0.000 1.048 251 K CA 1.048 57.265 56.287 -0.117 0.000 0.929 251 K CB -0.464 31.995 32.500 -0.068 0.000 0.713 251 K HN 0.056 nan 8.250 nan 0.000 0.439 252 L N 0.360 121.483 121.223 -0.166 0.000 2.017 252 L HA -0.054 4.278 4.340 -0.013 0.000 0.208 252 L C 2.058 178.812 176.870 -0.193 0.000 1.073 252 L CA 1.620 56.337 54.840 -0.206 0.000 0.745 252 L CB -0.894 40.854 42.059 -0.519 0.000 0.894 252 L HN 0.315 nan 8.230 nan 0.000 0.432 253 L N -0.103 120.998 121.223 -0.204 0.000 2.127 253 L HA -0.186 4.147 4.340 -0.013 0.000 0.211 253 L C 2.772 179.550 176.870 -0.153 0.000 1.089 253 L CA 2.029 56.771 54.840 -0.164 0.000 0.757 253 L CB -0.917 41.063 42.059 -0.132 0.000 0.899 253 L HN 0.666 nan 8.230 nan 0.000 0.434 254 S N -1.509 114.070 115.700 -0.202 0.000 2.440 254 S HA -0.202 4.260 4.470 -0.013 0.000 0.238 254 S C 1.738 176.129 174.600 -0.348 0.000 1.010 254 S CA 1.326 59.356 58.200 -0.284 0.000 0.972 254 S CB -1.024 61.940 63.200 -0.394 0.000 0.774 254 S HN 0.469 nan 8.310 nan 0.000 0.501 255 F N 1.337 121.167 119.950 -0.199 0.000 2.754 255 F HA 0.465 4.985 4.527 -0.013 0.000 0.297 255 F C 0.797 176.473 175.800 -0.206 0.000 1.122 255 F CA -0.293 57.575 58.000 -0.220 0.000 1.400 255 F CB 0.065 38.788 39.000 -0.462 0.000 1.117 255 F HN 0.095 nan 8.300 nan 0.000 0.587 256 L N 1.469 122.667 121.223 -0.042 0.000 2.344 256 L HA 0.441 4.773 4.340 -0.013 0.000 0.272 256 L C -2.194 174.675 176.870 -0.001 0.000 1.035 256 L CA -2.221 52.602 54.840 -0.028 0.000 0.807 256 L CB 1.000 43.007 42.059 -0.086 0.000 1.237 256 L HN -0.296 nan 8.230 nan 0.000 0.442 257 P HA 0.135 nan 4.420 nan 0.000 0.279 257 P C -0.443 176.879 177.300 0.036 0.000 1.276 257 P CA -0.487 62.654 63.100 0.068 0.000 0.801 257 P CB 1.041 32.824 31.700 0.138 0.000 1.127 258 Q N 0.087 119.925 119.800 0.063 0.000 2.172 258 Q HA -0.047 4.285 4.340 -0.013 0.000 0.200 258 Q C 0.538 176.605 176.000 0.112 0.000 0.964 258 Q CA 1.583 57.428 55.803 0.069 0.000 0.855 258 Q CB -0.332 28.451 28.738 0.074 0.000 0.918 258 Q HN 0.693 nan 8.270 nan 0.000 0.444 259 N N -1.836 116.968 118.700 0.173 0.000 3.179 259 N HA -0.028 4.705 4.740 -0.013 0.000 0.250 259 N C -0.255 175.456 175.510 0.334 0.000 1.507 259 N CA -0.340 52.880 53.050 0.283 0.000 0.883 259 N CB -0.333 38.261 38.487 0.179 0.000 1.435 259 N HN -0.215 nan 8.380 nan 0.000 0.532 260 N N -1.762 117.086 118.700 0.246 0.000 2.609 260 N HA -0.100 4.632 4.740 -0.013 0.000 0.190 260 N C 0.551 176.066 175.510 0.007 0.000 1.157 260 N CA 1.328 54.379 53.050 0.003 0.000 0.918 260 N CB -0.718 37.597 38.487 -0.287 0.000 0.978 260 N HN 0.770 nan 8.380 nan 0.000 0.448 261 T N -4.252 110.334 114.554 0.053 0.000 3.060 261 T HA 0.183 4.526 4.350 -0.013 0.000 0.249 261 T C 0.170 174.900 174.700 0.049 0.000 1.079 261 T CA -0.198 61.923 62.100 0.034 0.000 1.013 261 T CB 0.059 68.946 68.868 0.033 0.000 0.975 261 T HN 0.274 nan 8.240 nan 0.000 0.518 262 E N 0.458 120.706 120.200 0.079 0.000 2.359 262 E HA 0.560 4.902 4.350 -0.013 0.000 0.266 262 E C -1.073 175.590 176.600 0.106 0.000 0.920 262 E CA -0.976 55.472 56.400 0.081 0.000 0.788 262 E CB 1.941 31.687 29.700 0.077 0.000 1.279 262 E HN 0.344 nan 8.360 nan 0.000 0.438 263 E N 0.505 120.767 120.200 0.104 0.000 2.248 263 E HA 0.521 4.863 4.350 -0.013 0.000 0.272 263 E C -1.004 175.685 176.600 0.148 0.000 1.008 263 E CA -0.722 55.763 56.400 0.140 0.000 0.856 263 E CB 1.188 30.982 29.700 0.156 0.000 1.120 263 E HN 0.561 nan 8.360 nan 0.000 0.397 264 A N 2.489 125.415 122.820 0.176 0.000 2.498 264 A HA 0.172 4.485 4.320 -0.013 0.000 0.239 264 A C -0.033 177.675 177.584 0.208 0.000 1.068 264 A CA -0.127 52.007 52.037 0.160 0.000 0.766 264 A CB 0.273 19.366 19.000 0.155 0.000 1.003 264 A HN 0.620 nan 8.150 nan 0.000 0.497 265 S N 1.412 117.199 115.700 0.144 0.000 2.560 265 S HA 0.319 4.782 4.470 -0.013 0.000 0.284 265 S C -0.026 174.752 174.600 0.297 0.000 1.327 265 S CA -0.130 58.161 58.200 0.151 0.000 1.055 265 S CB -0.108 63.134 63.200 0.070 0.000 0.868 265 S HN 0.382 nan 8.310 nan 0.000 0.506 266 F N 1.820 121.793 119.950 0.037 0.000 2.506 266 F HA 0.294 4.814 4.527 -0.013 0.000 0.351 266 F C 0.541 176.359 175.800 0.030 0.000 1.136 266 F CA -1.000 57.030 58.000 0.049 0.000 1.298 266 F CB 0.125 39.160 39.000 0.059 0.000 1.145 266 F HN 0.131 nan 8.300 nan 0.000 0.593 267 V N 2.739 122.765 119.914 0.187 0.000 2.638 267 V HA 0.238 4.350 4.120 -0.013 0.000 0.306 267 V C -0.063 176.115 176.094 0.141 0.000 1.052 267 V CA -1.505 60.855 62.300 0.100 0.000 0.885 267 V CB 1.630 33.442 31.823 -0.018 0.000 0.999 267 V HN 0.773 nan 8.190 nan 0.000 0.424 268 N N 4.007 122.793 118.700 0.143 0.000 2.696 268 N HA -0.131 4.601 4.740 -0.013 0.000 0.271 268 N C -2.106 173.648 175.510 0.405 0.000 0.997 268 N CA 0.322 53.501 53.050 0.214 0.000 0.801 268 N CB -0.239 38.311 38.487 0.105 0.000 0.913 268 N HN 0.504 nan 8.380 nan 0.000 0.557 269 P HA 0.047 nan 4.420 nan 0.000 0.268 269 P C -0.620 176.798 177.300 0.197 0.000 1.205 269 P CA 0.062 63.286 63.100 0.207 0.000 0.771 269 P CB 0.623 32.424 31.700 0.168 0.000 0.858 270 N N 3.395 122.026 118.700 -0.114 0.000 2.511 270 N HA 0.094 4.826 4.740 -0.013 0.000 0.249 270 N C 0.184 175.561 175.510 -0.221 0.000 0.971 270 N CA -0.310 52.492 53.050 -0.412 0.000 0.938 270 N CB 0.029 37.773 38.487 -1.239 0.000 1.131 270 N HN 0.170 nan 8.380 nan 0.000 0.505 271 N N 1.792 120.437 118.700 -0.091 0.000 2.398 271 N HA -0.044 4.688 4.740 -0.013 0.000 0.188 271 N C -0.523 174.949 175.510 -0.063 0.000 1.122 271 N CA 0.093 53.114 53.050 -0.048 0.000 0.866 271 N CB 0.226 38.721 38.487 0.014 0.000 0.970 271 N HN 0.660 nan 8.380 nan 0.000 0.462 272 D N 0.367 120.703 120.400 -0.106 0.000 2.351 272 D HA 0.107 4.739 4.640 -0.013 0.000 0.251 272 D C 0.644 176.889 176.300 -0.092 0.000 1.137 272 D CA -0.194 53.754 54.000 -0.086 0.000 0.879 272 D CB 0.938 41.680 40.800 -0.095 0.000 1.181 272 D HN -0.044 nan 8.370 nan 0.000 0.448 273 V N 0.821 120.698 119.914 -0.060 0.000 2.841 273 V HA 0.373 4.486 4.120 -0.013 0.000 0.363 273 V C 0.115 176.181 176.094 -0.047 0.000 1.330 273 V CA -0.740 61.526 62.300 -0.056 0.000 1.207 273 V CB -0.123 31.675 31.823 -0.043 0.000 1.318 273 V HN 0.380 nan 8.190 nan 0.000 0.603 274 S N 3.055 118.728 115.700 -0.045 0.000 2.566 274 S HA 0.379 4.841 4.470 -0.013 0.000 0.280 274 S C -1.863 172.711 174.600 -0.042 0.000 1.343 274 S CA -0.017 58.161 58.200 -0.038 0.000 1.036 274 S CB 0.398 63.579 63.200 -0.031 0.000 0.866 274 S HN 0.550 nan 8.310 nan 0.000 0.526 275 P HA 0.216 nan 4.420 nan 0.000 0.271 275 P C -0.441 176.830 177.300 -0.048 0.000 1.244 275 P CA -0.350 62.717 63.100 -0.054 0.000 0.793 275 P CB 0.377 32.042 31.700 -0.059 0.000 0.984 276 N N 0.044 118.710 118.700 -0.056 0.000 2.653 276 N HA 0.045 4.777 4.740 -0.013 0.000 0.261 276 N C 0.467 175.937 175.510 -0.066 0.000 1.216 276 N CA -0.075 52.948 53.050 -0.044 0.000 0.784 276 N CB 0.510 38.982 38.487 -0.025 0.000 1.327 276 N HN 0.298 nan 8.380 nan 0.000 0.539 277 T N -0.692 113.821 114.554 -0.067 0.000 2.977 277 T HA -0.079 4.263 4.350 -0.013 0.000 0.271 277 T C 1.193 175.843 174.700 -0.083 0.000 1.105 277 T CA 1.061 63.109 62.100 -0.087 0.000 1.116 277 T CB 0.013 68.838 68.868 -0.071 0.000 0.878 277 T HN 0.473 nan 8.240 nan 0.000 0.509 278 E N 0.661 120.830 120.200 -0.052 0.000 2.204 278 E HA -0.008 4.334 4.350 -0.013 0.000 0.195 278 E C 1.941 178.517 176.600 -0.041 0.000 0.990 278 E CA 0.698 57.077 56.400 -0.035 0.000 0.821 278 E CB -0.348 29.348 29.700 -0.008 0.000 0.750 278 E HN 0.520 nan 8.360 nan 0.000 0.477 279 L N 0.380 121.568 121.223 -0.057 0.000 2.265 279 L HA -0.177 4.155 4.340 -0.013 0.000 0.215 279 L C 2.230 178.996 176.870 -0.172 0.000 1.117 279 L CA 0.943 55.755 54.840 -0.048 0.000 0.782 279 L CB -0.133 41.894 42.059 -0.052 0.000 0.914 279 L HN 0.066 nan 8.230 nan 0.000 0.441 280 R N -0.398 119.962 120.500 -0.234 0.000 2.237 280 R HA -0.098 4.234 4.340 -0.013 0.000 0.219 280 R C 0.846 177.064 176.300 -0.137 0.000 1.080 280 R CA 0.943 56.878 56.100 -0.275 0.000 0.995 280 R CB -0.106 30.062 30.300 -0.219 0.000 0.875 280 R HN 0.405 nan 8.270 nan 0.000 0.462 281 D N -0.144 120.208 120.400 -0.080 0.000 2.369 281 D HA 0.085 4.717 4.640 -0.013 0.000 0.211 281 D C 1.590 177.868 176.300 -0.036 0.000 1.077 281 D CA 0.259 54.232 54.000 -0.046 0.000 0.842 281 D CB 0.399 41.179 40.800 -0.033 0.000 0.947 281 D HN 0.210 nan 8.370 nan 0.000 0.509 282 I N 0.493 121.045 120.570 -0.030 0.000 2.333 282 I HA -0.099 4.064 4.170 -0.013 0.000 0.246 282 I C 0.772 176.729 176.117 -0.267 0.000 1.106 282 I CA 0.681 61.941 61.300 -0.067 0.000 1.411 282 I CB 0.247 38.239 38.000 -0.013 0.000 1.082 282 I HN -0.238 nan 8.210 nan 0.000 0.420 283 V N 3.393 123.127 119.914 -0.300 0.000 2.368 283 V HA 0.189 4.301 4.120 -0.013 0.000 0.266 283 V C -2.164 173.821 176.094 -0.181 0.000 1.045 283 V CA -1.401 60.566 62.300 -0.555 0.000 0.899 283 V CB 0.294 31.906 31.823 -0.351 0.000 1.006 283 V HN 0.050 nan 8.190 nan 0.000 0.470 284 P HA 0.186 nan 4.420 nan 0.000 0.268 284 P C 0.988 178.297 177.300 0.015 0.000 1.204 284 P CA -0.272 62.823 63.100 -0.008 0.000 0.768 284 P CB 0.657 32.383 31.700 0.043 0.000 0.842 285 I N 0.738 121.319 120.570 0.018 0.000 2.394 285 I HA -0.112 4.051 4.170 -0.013 0.000 0.251 285 I C 0.891 177.028 176.117 0.034 0.000 1.136 285 I CA 1.359 62.677 61.300 0.029 0.000 1.425 285 I CB -0.836 37.178 38.000 0.024 0.000 1.079 285 I HN 0.419 nan 8.210 nan 0.000 0.425 286 D N 1.505 121.924 120.400 0.031 0.000 2.348 286 D HA 0.065 4.697 4.640 -0.013 0.000 0.259 286 D C 1.470 177.792 176.300 0.037 0.000 1.296 286 D CA 0.267 54.286 54.000 0.032 0.000 0.931 286 D CB 1.032 41.849 40.800 0.028 0.000 1.067 286 D HN 0.216 nan 8.370 nan 0.000 0.503 287 G N 4.085 112.905 108.800 0.033 0.000 2.479 287 G HA2 -0.287 3.666 3.960 -0.013 0.000 0.220 287 G HA3 -0.287 3.666 3.960 -0.013 0.000 0.220 287 G C 1.279 176.186 174.900 0.011 0.000 1.115 287 G CA 0.811 45.925 45.100 0.023 0.000 0.757 287 G HN 0.631 nan 8.290 nan 0.000 0.560 288 K N 0.091 120.500 120.400 0.014 0.000 2.525 288 K HA 0.164 4.477 4.320 -0.013 0.000 0.192 288 K C 0.453 177.059 176.600 0.010 0.000 1.029 288 K CA 0.242 56.531 56.287 0.004 0.000 1.029 288 K CB 0.186 32.689 32.500 0.006 0.000 0.814 288 K HN 0.080 nan 8.250 nan 0.000 0.503 289 K N 1.186 121.605 120.400 0.032 0.000 2.164 289 K HA 0.329 4.641 4.320 -0.013 0.000 0.258 289 K C -0.053 176.604 176.600 0.094 0.000 0.951 289 K CA -0.722 55.594 56.287 0.049 0.000 0.844 289 K CB 1.953 34.486 32.500 0.055 0.000 1.099 289 K HN 0.204 nan 8.250 nan 0.000 0.435 290 G N 1.221 110.065 108.800 0.073 0.000 2.642 290 G HA2 0.653 4.605 3.960 -0.013 0.000 0.291 290 G HA3 0.653 4.605 3.960 -0.013 0.000 0.291 290 G C -1.235 173.787 174.900 0.204 0.000 1.345 290 G CA -0.401 44.736 45.100 0.062 0.000 1.043 290 G HN 0.680 nan 8.290 nan 0.000 0.528 291 Y N -3.042 117.239 120.300 -0.031 0.000 2.774 291 Y HA 0.528 5.071 4.550 -0.012 0.000 0.346 291 Y C -1.665 174.215 175.900 -0.032 0.000 1.222 291 Y CA -1.486 56.602 58.100 -0.020 0.000 1.088 291 Y CB 1.193 39.648 38.460 -0.009 0.000 1.354 291 Y HN 0.452 nan 8.280 nan 0.000 0.455 292 D N 1.221 121.666 120.400 0.074 0.000 2.347 292 D HA 0.134 4.766 4.640 -0.013 0.000 0.235 292 D C 0.567 176.911 176.300 0.072 0.000 1.149 292 D CA 0.011 53.999 54.000 -0.020 0.000 0.850 292 D CB 2.197 43.014 40.800 0.028 0.000 1.061 292 D HN 0.644 nan 8.370 nan 0.000 0.487 293 V N 5.489 125.356 119.914 -0.079 0.000 2.867 293 V HA -0.177 3.935 4.120 -0.013 0.000 0.260 293 V C 2.078 178.164 176.094 -0.013 0.000 1.099 293 V CA 1.605 63.924 62.300 0.033 0.000 1.122 293 V CB -0.318 31.448 31.823 -0.095 0.000 0.708 293 V HN 0.494 nan 8.190 nan 0.000 0.490 294 R N -0.272 120.192 120.500 -0.059 0.000 2.237 294 R HA -0.086 4.247 4.340 -0.013 0.000 0.219 294 R C 1.756 178.043 176.300 -0.022 0.000 1.080 294 R CA 1.313 57.332 56.100 -0.135 0.000 0.995 294 R CB -0.222 30.019 30.300 -0.100 0.000 0.875 294 R HN 0.533 nan 8.270 nan 0.000 0.462 295 D N -0.154 120.285 120.400 0.064 0.000 2.183 295 D HA -0.087 4.546 4.640 -0.013 0.000 0.203 295 D C 1.804 178.154 176.300 0.085 0.000 0.969 295 D CA 0.883 54.941 54.000 0.095 0.000 0.842 295 D CB 0.127 40.997 40.800 0.117 0.000 0.957 295 D HN 0.011 nan 8.370 nan 0.000 0.484 296 V N 1.105 121.066 119.914 0.079 0.000 2.323 296 V HA -0.161 3.951 4.120 -0.013 0.000 0.244 296 V C 2.540 178.656 176.094 0.037 0.000 1.041 296 V CA 0.869 63.216 62.300 0.078 0.000 1.025 296 V CB -0.263 31.589 31.823 0.048 0.000 0.656 296 V HN 0.148 nan 8.190 nan 0.000 0.451 297 I N 0.801 121.346 120.570 -0.041 0.000 2.118 297 I HA -0.308 3.855 4.170 -0.013 0.000 0.241 297 I C 2.717 178.824 176.117 -0.016 0.000 1.070 297 I CA 1.750 62.991 61.300 -0.099 0.000 1.327 297 I CB -0.654 37.147 38.000 -0.331 0.000 1.034 297 I HN 0.308 nan 8.210 nan 0.000 0.405 298 A N 0.546 123.386 122.820 0.032 0.000 1.948 298 A HA -0.239 4.073 4.320 -0.013 0.000 0.220 298 A C 2.245 179.905 177.584 0.126 0.000 1.177 298 A CA 1.747 53.886 52.037 0.171 0.000 0.636 298 A CB -0.460 18.674 19.000 0.224 0.000 0.815 298 A HN 0.396 nan 8.150 nan 0.000 0.449 299 K N -0.549 119.905 120.400 0.090 0.000 2.418 299 K HA 0.137 4.449 4.320 -0.013 0.000 0.195 299 K C 1.529 178.160 176.600 0.052 0.000 1.035 299 K CA 1.060 57.389 56.287 0.071 0.000 1.003 299 K CB -0.058 32.483 32.500 0.070 0.000 0.793 299 K HN 0.838 nan 8.250 nan 0.000 0.494 300 I N -2.131 118.473 120.570 0.056 0.000 4.035 300 I HA 0.077 4.239 4.170 -0.013 0.000 0.321 300 I C 0.668 176.800 176.117 0.026 0.000 1.289 300 I CA -0.395 60.930 61.300 0.041 0.000 1.236 300 I CB 0.251 38.287 38.000 0.061 0.000 1.076 300 I HN -0.274 nan 8.210 nan 0.000 0.418 301 V N 0.311 120.256 119.914 0.051 0.000 2.863 301 V HA 0.424 4.536 4.120 -0.013 0.000 0.307 301 V C -0.366 175.736 176.094 0.014 0.000 1.061 301 V CA -0.571 61.767 62.300 0.063 0.000 1.024 301 V CB 0.871 32.780 31.823 0.145 0.000 1.049 301 V HN 0.021 nan 8.190 nan 0.000 0.471 302 D N 3.108 123.481 120.400 -0.046 0.000 2.531 302 D HA 0.070 4.702 4.640 -0.013 0.000 0.239 302 D C 0.340 176.587 176.300 -0.088 0.000 1.144 302 D CA 1.050 54.876 54.000 -0.290 0.000 0.869 302 D CB -0.307 40.317 40.800 -0.293 0.000 1.160 302 D HN 0.878 nan 8.370 nan 0.000 0.484 303 W N 1.380 122.724 121.300 0.075 0.000 3.904 303 W HA -0.257 4.396 4.660 -0.013 0.000 0.312 303 W C 1.555 178.128 176.519 0.089 0.000 1.159 303 W CA 0.024 57.410 57.345 0.069 0.000 0.704 303 W CB -2.091 27.402 29.460 0.054 0.000 2.209 303 W HN 0.761 nan 8.180 nan 0.000 1.468 304 G N -0.182 108.765 108.800 0.244 0.000 2.166 304 G HA2 -0.395 3.558 3.960 -0.013 0.000 0.260 304 G HA3 -0.395 3.558 3.960 -0.013 0.000 0.260 304 G C -0.033 175.054 174.900 0.311 0.000 0.986 304 G CA 0.327 45.580 45.100 0.256 0.000 0.683 304 G HN 0.534 nan 8.290 nan 0.000 0.527 305 D N 0.110 120.702 120.400 0.319 0.000 2.308 305 D HA 0.586 5.219 4.640 -0.013 0.000 0.251 305 D C 0.147 176.679 176.300 0.387 0.000 1.127 305 D CA -0.239 53.925 54.000 0.274 0.000 0.876 305 D CB 0.179 41.156 40.800 0.294 0.000 1.176 305 D HN 0.608 nan 8.370 nan 0.000 0.446 306 Y N 1.563 121.993 120.300 0.217 0.000 2.592 306 Y HA 0.507 5.050 4.550 -0.013 0.000 0.334 306 Y C -2.132 173.871 175.900 0.172 0.000 1.136 306 Y CA -1.563 56.649 58.100 0.186 0.000 1.042 306 Y CB 0.731 39.252 38.460 0.101 0.000 1.325 306 Y HN 0.242 nan 8.280 nan 0.000 0.457 307 L N 2.933 124.315 121.223 0.264 0.000 2.318 307 L HA 0.499 4.831 4.340 -0.013 0.000 0.277 307 L C -0.368 176.658 176.870 0.259 0.000 1.008 307 L CA -0.457 54.523 54.840 0.234 0.000 0.846 307 L CB 1.227 43.453 42.059 0.278 0.000 1.220 307 L HN 0.854 nan 8.230 nan 0.000 0.423 308 E N 3.207 123.570 120.200 0.272 0.000 2.360 308 E HA 0.361 4.704 4.350 -0.013 0.000 0.269 308 E C -1.132 175.489 176.600 0.035 0.000 1.022 308 E CA -0.428 56.054 56.400 0.137 0.000 0.887 308 E CB 1.016 30.814 29.700 0.163 0.000 0.990 308 E HN 0.537 nan 8.360 nan 0.000 0.426 309 V N 5.509 125.308 119.914 -0.192 0.000 2.472 309 V HA 0.147 4.259 4.120 -0.013 0.000 0.290 309 V C 0.190 176.092 176.094 -0.319 0.000 1.037 309 V CA -0.597 61.489 62.300 -0.356 0.000 0.908 309 V CB 1.426 33.111 31.823 -0.230 0.000 0.985 309 V HN 0.899 nan 8.190 nan 0.000 0.454 310 K N 2.122 122.294 120.400 -0.381 0.000 3.156 310 K HA -0.278 4.034 4.320 -0.013 0.000 0.266 310 K C 1.409 177.939 176.600 -0.117 0.000 0.966 310 K CA 0.493 56.650 56.287 -0.218 0.000 0.719 310 K CB -1.208 31.218 32.500 -0.123 0.000 1.333 310 K HN 0.947 nan 8.250 nan 0.000 0.468 311 A N 0.016 122.765 122.820 -0.118 0.000 1.986 311 A HA -0.119 4.193 4.320 -0.013 0.000 0.220 311 A C 2.018 179.588 177.584 -0.024 0.000 1.171 311 A CA 1.965 53.973 52.037 -0.048 0.000 0.640 311 A CB -0.137 18.865 19.000 0.002 0.000 0.811 311 A HN 0.607 nan 8.150 nan 0.000 0.451 312 G N -3.131 105.664 108.800 -0.008 0.000 3.284 312 G HA2 0.359 4.312 3.960 -0.013 0.000 0.236 312 G HA3 0.359 4.312 3.960 -0.013 0.000 0.236 312 G C -0.143 174.798 174.900 0.067 0.000 1.158 312 G CA -0.017 45.093 45.100 0.016 0.000 0.774 312 G HN 0.376 nan 8.290 nan 0.000 0.545 313 Y N 0.599 120.840 120.300 -0.099 0.000 2.409 313 Y HA 0.489 5.031 4.550 -0.014 0.000 0.343 313 Y C 0.323 176.167 175.900 -0.093 0.000 0.973 313 Y CA -1.252 56.790 58.100 -0.096 0.000 1.064 313 Y CB 1.950 40.339 38.460 -0.119 0.000 1.207 313 Y HN 0.377 nan 8.280 nan 0.000 0.452 314 A N 3.388 125.817 122.820 -0.650 0.000 2.203 314 A HA -0.254 4.058 4.320 -0.013 0.000 0.279 314 A C 1.109 178.536 177.584 -0.261 0.000 1.396 314 A CA 1.349 53.072 52.037 -0.524 0.000 0.747 314 A CB -2.263 16.350 19.000 -0.646 0.000 1.151 314 A HN 1.293 nan 8.150 nan 0.000 0.345 315 T N -0.980 113.459 114.554 -0.191 0.000 3.163 315 T HA -0.093 4.250 4.350 -0.013 0.000 0.260 315 T C 1.300 175.913 174.700 -0.145 0.000 1.156 315 T CA 0.936 62.953 62.100 -0.138 0.000 1.072 315 T CB -0.525 68.281 68.868 -0.103 0.000 0.937 315 T HN 0.919 nan 8.240 nan 0.000 0.528 316 N N 1.109 119.713 118.700 -0.160 0.000 2.515 316 N HA 0.061 4.793 4.740 -0.013 0.000 0.185 316 N C 0.332 175.750 175.510 -0.154 0.000 1.109 316 N CA 0.083 53.040 53.050 -0.155 0.000 0.903 316 N CB 0.017 38.415 38.487 -0.148 0.000 0.969 316 N HN 0.518 nan 8.380 nan 0.000 0.450 317 L N 0.305 121.439 121.223 -0.149 0.000 2.438 317 L HA 0.464 4.796 4.340 -0.013 0.000 0.270 317 L C -1.461 175.319 176.870 -0.150 0.000 0.972 317 L CA -0.739 54.020 54.840 -0.135 0.000 0.831 317 L CB 2.380 44.378 42.059 -0.102 0.000 1.273 317 L HN -0.291 nan 8.230 nan 0.000 0.405 318 V N 2.910 122.726 119.914 -0.163 0.000 2.427 318 V HA 0.615 4.728 4.120 -0.013 0.000 0.286 318 V C 0.015 175.942 176.094 -0.279 0.000 1.034 318 V CA -0.220 61.960 62.300 -0.201 0.000 0.893 318 V CB 1.815 33.522 31.823 -0.194 0.000 0.982 318 V HN 0.847 nan 8.190 nan 0.000 0.452 319 T N 1.875 116.178 114.554 -0.419 0.000 2.841 319 T HA 0.885 5.227 4.350 -0.013 0.000 0.285 319 T C -0.560 173.637 174.700 -0.838 0.000 0.991 319 T CA -0.527 61.065 62.100 -0.846 0.000 0.966 319 T CB 1.769 69.915 68.868 -1.204 0.000 0.962 319 T HN 1.107 nan 8.240 nan 0.000 0.438 320 A N 2.828 125.202 122.820 -0.743 0.000 2.574 320 A HA 0.765 5.077 4.320 -0.013 0.000 0.297 320 A C -1.221 176.243 177.584 -0.199 0.000 1.062 320 A CA -1.039 50.773 52.037 -0.375 0.000 0.686 320 A CB 1.174 20.104 19.000 -0.117 0.000 1.285 320 A HN 0.778 nan 8.150 nan 0.000 0.403 321 F N 0.963 120.870 119.950 -0.073 0.000 2.385 321 F HA 0.661 5.180 4.527 -0.013 0.000 0.336 321 F C 0.900 176.466 175.800 -0.391 0.000 1.100 321 F CA 0.858 58.647 58.000 -0.352 0.000 1.116 321 F CB 1.885 40.208 39.000 -1.129 0.000 1.166 321 F HN 0.930 nan 8.300 nan 0.000 0.511 322 A N 3.409 126.296 122.820 0.112 0.000 2.524 322 A HA 0.888 5.200 4.320 -0.013 0.000 0.303 322 A C -1.198 176.646 177.584 0.434 0.000 1.195 322 A CA -1.039 51.204 52.037 0.344 0.000 0.651 322 A CB 1.770 20.923 19.000 0.256 0.000 1.323 322 A HN 0.716 nan 8.150 nan 0.000 0.479 323 R N -0.959 119.742 120.500 0.336 0.000 2.771 323 R HA 0.678 5.010 4.340 -0.013 0.000 0.274 323 R C -1.932 174.414 176.300 0.076 0.000 0.987 323 R CA -0.761 55.459 56.100 0.200 0.000 0.908 323 R CB 2.455 32.862 30.300 0.178 0.000 1.213 323 R HN 0.416 nan 8.270 nan 0.000 0.468 324 V N 2.234 122.141 119.914 -0.012 0.000 2.447 324 V HA 0.211 4.324 4.120 -0.013 0.000 0.292 324 V C -0.103 175.914 176.094 -0.130 0.000 1.021 324 V CA -0.816 61.454 62.300 -0.050 0.000 0.850 324 V CB 1.237 33.055 31.823 -0.008 0.000 1.005 324 V HN 0.954 nan 8.190 nan 0.000 0.426 325 N N 3.962 122.582 118.700 -0.134 0.000 2.735 325 N HA -0.238 4.494 4.740 -0.013 0.000 0.248 325 N C 1.142 176.520 175.510 -0.221 0.000 1.083 325 N CA 0.626 53.599 53.050 -0.128 0.000 0.703 325 N CB -0.800 37.644 38.487 -0.072 0.000 1.005 325 N HN 1.382 nan 8.380 nan 0.000 0.550 326 G N -0.071 108.611 108.800 -0.197 0.000 2.253 326 G HA2 -0.403 3.549 3.960 -0.013 0.000 0.251 326 G HA3 -0.403 3.549 3.960 -0.013 0.000 0.251 326 G C 0.132 174.681 174.900 -0.584 0.000 0.998 326 G CA 0.525 45.484 45.100 -0.235 0.000 0.621 326 G HN 0.563 nan 8.290 nan 0.000 0.524 327 R N 1.388 121.360 120.500 -0.880 0.000 2.340 327 R HA 0.512 4.844 4.340 -0.013 0.000 0.300 327 R C 0.068 176.299 176.300 -0.115 0.000 1.069 327 R CA 0.052 55.703 56.100 -0.748 0.000 0.984 327 R CB 0.331 30.243 30.300 -0.646 0.000 1.003 327 R HN 0.174 nan 8.270 nan 0.000 0.459 328 S N 2.927 118.676 115.700 0.083 0.000 2.533 328 S HA 0.191 4.654 4.470 -0.013 0.000 0.282 328 S C -0.207 174.546 174.600 0.255 0.000 1.304 328 S CA -0.510 57.862 58.200 0.286 0.000 1.063 328 S CB 0.864 64.265 63.200 0.335 0.000 0.881 328 S HN 0.483 nan 8.310 nan 0.000 0.493 329 V N 0.496 120.590 119.914 0.300 0.000 3.078 329 V HA 1.003 5.115 4.120 -0.013 0.000 0.311 329 V C 0.026 176.318 176.094 0.330 0.000 1.138 329 V CA -1.053 61.401 62.300 0.258 0.000 1.007 329 V CB 1.759 33.692 31.823 0.184 0.000 1.045 329 V HN 0.813 nan 8.190 nan 0.000 0.432 330 G N 2.278 111.248 108.800 0.284 0.000 2.368 330 G HA2 0.711 4.664 3.960 -0.013 0.000 0.320 330 G HA3 0.711 4.664 3.960 -0.013 0.000 0.320 330 G C -0.904 174.220 174.900 0.373 0.000 1.158 330 G CA -0.698 44.610 45.100 0.348 0.000 0.912 330 G HN 0.797 nan 8.290 nan 0.000 0.456 331 I N 1.912 122.664 120.570 0.304 0.000 2.377 331 I HA 0.350 4.512 4.170 -0.013 0.000 0.293 331 I C -0.487 175.670 176.117 0.067 0.000 0.987 331 I CA -0.937 60.446 61.300 0.138 0.000 1.185 331 I CB 2.270 40.277 38.000 0.013 0.000 1.341 331 I HN 0.042 nan 8.210 nan 0.000 0.455 332 V N 5.560 125.535 119.914 0.101 0.000 2.407 332 V HA 0.778 4.891 4.120 -0.013 0.000 0.291 332 V C -0.186 175.911 176.094 0.004 0.000 1.018 332 V CA -0.427 61.908 62.300 0.059 0.000 0.842 332 V CB 1.430 33.398 31.823 0.242 0.000 0.996 332 V HN 0.836 nan 8.190 nan 0.000 0.426 333 A N 4.062 126.841 122.820 -0.068 0.000 2.455 333 A HA 0.734 5.046 4.320 -0.013 0.000 0.300 333 A C -0.547 176.969 177.584 -0.114 0.000 1.040 333 A CA -0.823 51.161 52.037 -0.088 0.000 0.697 333 A CB 1.088 20.021 19.000 -0.113 0.000 1.265 333 A HN 0.825 nan 8.150 nan 0.000 0.407 334 N N 0.973 119.603 118.700 -0.117 0.000 2.508 334 N HA 0.378 5.110 4.740 -0.013 0.000 0.264 334 N C -0.210 175.181 175.510 -0.197 0.000 1.216 334 N CA 0.057 53.018 53.050 -0.148 0.000 0.943 334 N CB 0.504 38.900 38.487 -0.151 0.000 1.113 334 N HN 0.622 nan 8.380 nan 0.000 0.447 335 Q N 2.075 121.745 119.800 -0.217 0.000 2.506 335 Q HA 0.349 4.682 4.340 -0.013 0.000 0.242 335 Q C -2.313 173.502 176.000 -0.308 0.000 1.060 335 Q CA -2.160 53.483 55.803 -0.267 0.000 0.826 335 Q CB 1.361 29.978 28.738 -0.203 0.000 1.169 335 Q HN 0.355 nan 8.270 nan 0.000 0.521 336 P HA -0.138 nan 4.420 nan 0.000 0.221 336 P C 0.508 177.625 177.300 -0.304 0.000 1.145 336 P CA 1.197 64.064 63.100 -0.388 0.000 0.795 336 P CB 0.302 31.688 31.700 -0.523 0.000 0.775 337 S N -2.339 113.167 115.700 -0.322 0.000 2.607 337 S HA 0.064 4.526 4.470 -0.013 0.000 0.224 337 S C 0.652 175.164 174.600 -0.147 0.000 0.969 337 S CA 0.068 58.149 58.200 -0.198 0.000 0.927 337 S CB -0.640 62.457 63.200 -0.171 0.000 0.772 337 S HN -0.110 nan 8.310 nan 0.000 0.533 338 V N 2.061 121.878 119.914 -0.161 0.000 2.443 338 V HA 0.404 4.516 4.120 -0.013 0.000 0.293 338 V C 0.015 176.031 176.094 -0.129 0.000 1.021 338 V CA -0.809 61.413 62.300 -0.130 0.000 0.848 338 V CB 0.904 32.650 31.823 -0.129 0.000 0.998 338 V HN 0.504 nan 8.190 nan 0.000 0.424 339 M N 3.051 122.587 119.600 -0.107 0.000 2.503 339 M HA -0.267 4.206 4.480 -0.013 0.000 0.199 339 M C 0.925 177.159 176.300 -0.110 0.000 0.466 339 M CA 1.000 56.241 55.300 -0.099 0.000 0.510 339 M CB -1.626 30.914 32.600 -0.100 0.000 1.858 339 M HN 0.844 nan 8.290 nan 0.000 0.799 340 S N -1.970 113.659 115.700 -0.119 0.000 3.380 340 S HA -0.172 4.290 4.470 -0.013 0.000 0.300 340 S C 1.226 175.728 174.600 -0.163 0.000 1.255 340 S CA 1.390 59.511 58.200 -0.131 0.000 0.963 340 S CB -1.693 61.443 63.200 -0.108 0.000 1.106 340 S HN 1.740 nan 8.310 nan 0.000 0.629 341 G N -1.037 107.659 108.800 -0.174 0.000 2.162 341 G HA2 -0.369 3.583 3.960 -0.013 0.000 0.260 341 G HA3 -0.369 3.583 3.960 -0.013 0.000 0.260 341 G C 0.379 175.170 174.900 -0.182 0.000 0.976 341 G CA 0.091 45.077 45.100 -0.191 0.000 0.655 341 G HN 1.007 nan 8.290 nan 0.000 0.533 342 C N 0.705 119.908 119.300 -0.162 0.000 2.679 342 C HA 0.489 4.941 4.460 -0.013 0.000 0.417 342 C C 1.467 176.358 174.990 -0.165 0.000 1.302 342 C CA -0.299 58.620 59.018 -0.166 0.000 1.973 342 C CB -0.263 27.413 27.740 -0.107 0.000 2.715 342 C HN 0.491 nan 8.230 nan 0.000 0.628 343 L N 3.761 124.843 121.223 -0.236 0.000 2.421 343 L HA 0.520 4.853 4.340 -0.013 0.000 0.263 343 L C 0.152 177.053 176.870 0.051 0.000 1.122 343 L CA 0.145 54.897 54.840 -0.148 0.000 0.804 343 L CB 0.908 42.782 42.059 -0.309 0.000 1.150 343 L HN 0.798 nan 8.230 nan 0.000 0.457 344 D N 0.185 120.649 120.400 0.108 0.000 2.759 344 D HA 0.221 4.854 4.640 -0.013 0.000 0.321 344 D C 0.733 177.080 176.300 0.077 0.000 1.267 344 D CA -0.676 53.392 54.000 0.113 0.000 0.933 344 D CB 0.693 41.490 40.800 -0.004 0.000 1.431 344 D HN 0.301 nan 8.370 nan 0.000 0.504 345 I N 0.088 120.647 120.570 -0.017 0.000 2.091 345 I HA -0.326 3.836 4.170 -0.013 0.000 0.239 345 I C 1.804 177.884 176.117 -0.062 0.000 1.061 345 I CA 1.606 62.837 61.300 -0.115 0.000 1.317 345 I CB -0.488 37.316 38.000 -0.326 0.000 1.031 345 I HN 0.322 nan 8.210 nan 0.000 0.401 346 N N 0.953 119.596 118.700 -0.095 0.000 2.120 346 N HA -0.142 4.590 4.740 -0.013 0.000 0.188 346 N C 1.813 177.276 175.510 -0.079 0.000 1.024 346 N CA 1.680 54.673 53.050 -0.096 0.000 0.852 346 N CB -0.536 37.733 38.487 -0.364 0.000 1.003 346 N HN 0.403 nan 8.380 nan 0.000 0.424 347 A N 0.228 122.986 122.820 -0.103 0.000 1.969 347 A HA -0.039 4.274 4.320 -0.013 0.000 0.218 347 A C 2.422 180.041 177.584 0.059 0.000 1.169 347 A CA 1.459 53.464 52.037 -0.054 0.000 0.635 347 A CB -0.582 18.376 19.000 -0.070 0.000 0.810 347 A HN 0.242 nan 8.150 nan 0.000 0.445 348 S N 0.214 115.980 115.700 0.111 0.000 2.368 348 S HA -0.148 4.315 4.470 -0.013 0.000 0.225 348 S C 1.608 176.318 174.600 0.182 0.000 1.030 348 S CA 1.434 59.739 58.200 0.176 0.000 0.999 348 S CB -0.363 62.964 63.200 0.212 0.000 0.844 348 S HN 0.607 nan 8.310 nan 0.000 0.459 349 D N 0.991 121.508 120.400 0.195 0.000 2.097 349 D HA -0.070 4.562 4.640 -0.013 0.000 0.197 349 D C 1.933 178.356 176.300 0.205 0.000 0.984 349 D CA 0.944 55.077 54.000 0.223 0.000 0.826 349 D CB -0.262 40.689 40.800 0.252 0.000 0.973 349 D HN 0.359 nan 8.370 nan 0.000 0.460 350 K N 0.748 121.267 120.400 0.199 0.000 2.032 350 K HA -0.138 4.175 4.320 -0.013 0.000 0.209 350 K C 1.979 178.662 176.600 0.138 0.000 1.048 350 K CA 1.464 57.852 56.287 0.167 0.000 0.927 350 K CB -0.026 32.552 32.500 0.130 0.000 0.712 350 K HN 0.023 nan 8.250 nan 0.000 0.441 351 A N 0.971 123.867 122.820 0.126 0.000 1.855 351 A HA -0.031 4.281 4.320 -0.013 0.000 0.215 351 A C 2.371 180.046 177.584 0.151 0.000 1.191 351 A CA 1.718 53.839 52.037 0.139 0.000 0.613 351 A CB -0.956 18.129 19.000 0.140 0.000 0.829 351 A HN 0.485 nan 8.150 nan 0.000 0.442 352 A N -0.304 122.613 122.820 0.162 0.000 1.908 352 A HA -0.236 4.076 4.320 -0.013 0.000 0.218 352 A C 2.060 179.738 177.584 0.155 0.000 1.181 352 A CA 1.967 54.111 52.037 0.177 0.000 0.627 352 A CB -0.615 18.578 19.000 0.323 0.000 0.818 352 A HN 0.689 nan 8.150 nan 0.000 0.445 353 E N -1.483 118.827 120.200 0.184 0.000 2.051 353 E HA -0.210 4.132 4.350 -0.013 0.000 0.192 353 E C 1.808 178.518 176.600 0.184 0.000 0.991 353 E CA 1.389 57.876 56.400 0.145 0.000 0.799 353 E CB -0.262 29.533 29.700 0.157 0.000 0.748 353 E HN 0.589 nan 8.360 nan 0.000 0.449 354 F N 0.828 120.815 119.950 0.062 0.000 2.113 354 F HA -0.177 4.343 4.527 -0.013 0.000 0.297 354 F C 2.093 177.951 175.800 0.097 0.000 1.103 354 F CA 1.152 59.202 58.000 0.084 0.000 1.248 354 F CB -0.388 38.613 39.000 0.001 0.000 0.999 354 F HN -0.124 nan 8.300 nan 0.000 0.475 355 V N 0.599 120.534 119.914 0.035 0.000 2.255 355 V HA -0.359 3.753 4.120 -0.013 0.000 0.247 355 V C 2.203 178.211 176.094 -0.144 0.000 1.051 355 V CA 2.340 64.531 62.300 -0.182 0.000 1.018 355 V CB -0.991 30.548 31.823 -0.473 0.000 0.641 355 V HN 0.395 nan 8.190 nan 0.000 0.445 356 N N -0.360 118.286 118.700 -0.090 0.000 2.104 356 N HA -0.216 4.516 4.740 -0.013 0.000 0.190 356 N C 1.643 177.107 175.510 -0.077 0.000 1.024 356 N CA 1.800 54.783 53.050 -0.112 0.000 0.853 356 N CB -0.313 38.062 38.487 -0.187 0.000 1.008 356 N HN 0.486 nan 8.380 nan 0.000 0.424 357 F N 0.496 120.389 119.950 -0.095 0.000 2.113 357 F HA -0.149 4.370 4.527 -0.012 0.000 0.297 357 F C 2.293 178.141 175.800 0.079 0.000 1.103 357 F CA 1.192 59.202 58.000 0.016 0.000 1.248 357 F CB -0.729 38.296 39.000 0.042 0.000 0.999 357 F HN 0.094 nan 8.300 nan 0.000 0.475 358 C N 0.559 119.864 119.300 0.008 0.000 2.413 358 C HA -0.209 4.243 4.460 -0.013 0.000 0.276 358 C C 2.545 177.469 174.990 -0.110 0.000 1.248 358 C CA 1.647 60.642 59.018 -0.038 0.000 1.742 358 C CB -1.319 26.337 27.740 -0.141 0.000 2.017 358 C HN 0.657 nan 8.230 nan 0.000 0.481 359 D N 0.611 120.930 120.400 -0.136 0.000 2.097 359 D HA -0.113 4.520 4.640 -0.013 0.000 0.195 359 D C 2.181 178.352 176.300 -0.216 0.000 0.989 359 D CA 1.721 55.643 54.000 -0.130 0.000 0.827 359 D CB -0.091 40.640 40.800 -0.116 0.000 0.966 359 D HN 0.342 nan 8.370 nan 0.000 0.456 360 S N -1.068 114.425 115.700 -0.346 0.000 2.400 360 S HA -0.121 4.342 4.470 -0.013 0.000 0.232 360 S C 1.038 175.147 174.600 -0.819 0.000 1.025 360 S CA 0.751 58.599 58.200 -0.587 0.000 0.993 360 S CB -0.303 62.450 63.200 -0.743 0.000 0.808 360 S HN 0.337 nan 8.310 nan 0.000 0.478 361 F N 1.559 121.289 119.950 -0.368 0.000 2.772 361 F HA 0.350 4.869 4.527 -0.013 0.000 0.302 361 F C 0.392 176.125 175.800 -0.112 0.000 1.136 361 F CA -0.592 57.251 58.000 -0.262 0.000 1.322 361 F CB -0.193 38.571 39.000 -0.394 0.000 0.967 361 F HN -0.006 nan 8.300 nan 0.000 0.513 362 N N 1.164 119.863 118.700 -0.001 0.000 2.735 362 N HA -0.224 4.509 4.740 -0.013 0.000 0.248 362 N C -0.491 175.082 175.510 0.105 0.000 1.083 362 N CA 0.678 53.758 53.050 0.049 0.000 0.703 362 N CB -1.680 36.847 38.487 0.067 0.000 1.005 362 N HN 0.382 nan 8.380 nan 0.000 0.550 363 I N 0.835 121.470 120.570 0.108 0.000 2.321 363 I HA 0.268 4.431 4.170 -0.013 0.000 0.291 363 I C -2.014 174.181 176.117 0.130 0.000 0.998 363 I CA -1.926 59.471 61.300 0.161 0.000 1.227 363 I CB 1.480 39.625 38.000 0.241 0.000 1.368 363 I HN -0.285 nan 8.210 nan 0.000 0.466 364 P HA 0.137 nan 4.420 nan 0.000 0.268 364 P C -0.968 176.415 177.300 0.138 0.000 1.208 364 P CA -0.002 63.176 63.100 0.130 0.000 0.777 364 P CB 0.546 32.330 31.700 0.140 0.000 0.875 365 L N 2.087 123.392 121.223 0.137 0.000 2.325 365 L HA 0.437 4.770 4.340 -0.013 0.000 0.281 365 L C -0.614 176.353 176.870 0.162 0.000 1.004 365 L CA -0.837 54.110 54.840 0.178 0.000 0.823 365 L CB 1.822 44.026 42.059 0.243 0.000 1.236 365 L HN 0.040 nan 8.230 nan 0.000 0.415 366 V N 2.970 122.982 119.914 0.163 0.000 2.384 366 V HA 0.394 4.507 4.120 -0.013 0.000 0.287 366 V C -0.398 175.757 176.094 0.101 0.000 1.020 366 V CA -0.685 61.684 62.300 0.116 0.000 0.850 366 V CB 1.674 33.561 31.823 0.107 0.000 0.987 366 V HN 0.655 nan 8.190 nan 0.000 0.436 367 Q N 4.266 124.097 119.800 0.051 0.000 2.282 367 Q HA 0.687 5.020 4.340 -0.013 0.000 0.260 367 Q C -0.999 174.988 176.000 -0.021 0.000 0.964 367 Q CA -0.151 55.662 55.803 0.016 0.000 0.880 367 Q CB 2.128 30.833 28.738 -0.056 0.000 1.286 367 Q HN 0.658 nan 8.270 nan 0.000 0.445 368 L N 2.436 123.631 121.223 -0.047 0.000 2.316 368 L HA 0.580 4.912 4.340 -0.013 0.000 0.280 368 L C -0.956 175.850 176.870 -0.107 0.000 1.006 368 L CA -1.041 53.735 54.840 -0.107 0.000 0.836 368 L CB 1.349 43.337 42.059 -0.118 0.000 1.221 368 L HN 0.294 nan 8.230 nan 0.000 0.418 369 V N 1.897 121.739 119.914 -0.120 0.000 2.398 369 V HA 0.430 4.542 4.120 -0.013 0.000 0.286 369 V C -0.504 175.520 176.094 -0.118 0.000 1.026 369 V CA -0.273 61.975 62.300 -0.086 0.000 0.868 369 V CB 1.743 33.564 31.823 -0.004 0.000 0.982 369 V HN 0.651 nan 8.190 nan 0.000 0.443 370 D N 3.597 123.930 120.400 -0.111 0.000 2.752 370 D HA 0.235 4.867 4.640 -0.013 0.000 0.242 370 D C -1.533 174.671 176.300 -0.160 0.000 1.295 370 D CA 0.027 53.955 54.000 -0.120 0.000 0.846 370 D CB 1.613 42.379 40.800 -0.057 0.000 1.454 370 D HN 0.365 nan 8.370 nan 0.000 0.535 371 V N 4.233 124.042 119.914 -0.175 0.000 2.577 371 V HA 0.593 4.705 4.120 -0.013 0.000 0.303 371 V C -2.046 173.882 176.094 -0.277 0.000 1.042 371 V CA -2.012 60.165 62.300 -0.206 0.000 0.872 371 V CB 2.690 34.410 31.823 -0.172 0.000 0.998 371 V HN 0.159 nan 8.190 nan 0.000 0.423 372 P HA 0.339 nan 4.420 nan 0.000 0.251 372 P C 0.509 177.727 177.300 -0.138 0.000 1.223 372 P CA 1.087 63.941 63.100 -0.409 0.000 0.796 372 P CB 0.635 32.138 31.700 -0.330 0.000 1.068 373 G N -0.449 108.259 108.800 -0.152 0.000 2.325 373 G HA2 0.102 4.055 3.960 -0.013 0.000 0.285 373 G HA3 0.102 4.055 3.960 -0.013 0.000 0.285 373 G C -1.628 173.105 174.900 -0.279 0.000 1.303 373 G CA -0.985 44.049 45.100 -0.110 0.000 0.970 373 G HN -0.048 nan 8.290 nan 0.000 0.490 374 F N -0.198 119.765 119.950 0.021 0.000 2.377 374 F HA 0.615 5.134 4.527 -0.013 0.000 0.328 374 F C 0.915 176.705 175.800 -0.016 0.000 1.094 374 F CA -0.538 57.462 58.000 -0.000 0.000 1.093 374 F CB 1.450 40.454 39.000 0.007 0.000 1.214 374 F HN 0.421 nan 8.300 nan 0.000 0.518 375 L N 5.201 126.508 121.223 0.140 0.000 2.562 375 L HA 0.228 4.561 4.340 -0.013 0.000 0.271 375 L C -2.429 174.473 176.870 0.053 0.000 1.167 375 L CA -1.344 53.527 54.840 0.052 0.000 0.917 375 L CB -0.409 41.660 42.059 0.016 0.000 1.187 375 L HN 0.274 nan 8.230 nan 0.000 0.482 376 P HA 0.560 nan 4.420 nan 0.000 0.275 376 P C -0.736 176.551 177.300 -0.022 0.000 1.227 376 P CA -0.297 62.808 63.100 0.008 0.000 0.781 376 P CB 1.227 32.929 31.700 0.003 0.000 0.906 377 G N 0.584 109.357 108.800 -0.044 0.000 2.270 377 G HA2 0.130 4.082 3.960 -0.013 0.000 0.295 377 G HA3 0.130 4.082 3.960 -0.013 0.000 0.295 377 G C 0.310 175.135 174.900 -0.126 0.000 1.732 377 G CA -0.681 44.373 45.100 -0.075 0.000 0.909 377 G HN 0.233 nan 8.290 nan 0.000 0.730 378 V N 1.653 121.452 119.914 -0.190 0.000 2.332 378 V HA -0.201 3.911 4.120 -0.013 0.000 0.248 378 V C 2.768 178.633 176.094 -0.382 0.000 1.055 378 V CA 2.267 64.343 62.300 -0.374 0.000 1.038 378 V CB -0.217 31.331 31.823 -0.459 0.000 0.651 378 V HN 0.703 nan 8.190 nan 0.000 0.450 379 Q N -0.780 118.903 119.800 -0.195 0.000 2.297 379 Q HA -0.126 4.206 4.340 -0.013 0.000 0.204 379 Q C 2.280 178.261 176.000 -0.032 0.000 0.962 379 Q CA 0.973 56.735 55.803 -0.068 0.000 0.879 379 Q CB -0.277 28.441 28.738 -0.034 0.000 0.947 379 Q HN 0.622 nan 8.270 nan 0.000 0.462 380 Q N 0.355 120.119 119.800 -0.059 0.000 2.083 380 Q HA -0.102 4.230 4.340 -0.013 0.000 0.198 380 Q C 1.818 177.806 176.000 -0.020 0.000 0.969 380 Q CA 0.885 56.663 55.803 -0.042 0.000 0.838 380 Q CB 0.171 28.890 28.738 -0.031 0.000 0.900 380 Q HN 0.395 nan 8.270 nan 0.000 0.436 381 E N -0.026 120.158 120.200 -0.026 0.000 2.028 381 E HA -0.134 4.208 4.350 -0.013 0.000 0.191 381 E C 1.995 178.698 176.600 0.171 0.000 0.988 381 E CA 0.876 57.295 56.400 0.031 0.000 0.799 381 E CB -0.377 29.323 29.700 -0.001 0.000 0.755 381 E HN 0.372 nan 8.360 nan 0.000 0.447 382 Y N 0.764 121.050 120.300 -0.023 0.000 2.333 382 Y HA -0.019 4.523 4.550 -0.014 0.000 0.290 382 Y C 2.394 178.285 175.900 -0.015 0.000 1.144 382 Y CA 0.962 59.051 58.100 -0.018 0.000 1.228 382 Y CB -0.992 37.457 38.460 -0.017 0.000 0.985 382 Y HN 0.066 nan 8.280 nan 0.000 0.542 383 G N -1.184 107.695 108.800 0.132 0.000 2.920 383 G HA2 0.266 4.219 3.960 -0.013 0.000 0.208 383 G HA3 0.266 4.219 3.960 -0.013 0.000 0.208 383 G C 1.147 176.080 174.900 0.056 0.000 1.159 383 G CA 0.347 45.473 45.100 0.043 0.000 0.784 383 G HN 0.544 nan 8.290 nan 0.000 0.535 384 G N 0.153 109.010 108.800 0.095 0.000 2.291 384 G HA2 -0.252 3.701 3.960 -0.013 0.000 0.271 384 G HA3 -0.252 3.701 3.960 -0.013 0.000 0.271 384 G C 0.884 175.892 174.900 0.179 0.000 1.099 384 G CA 0.254 45.440 45.100 0.143 0.000 0.919 384 G HN 0.551 nan 8.290 nan 0.000 0.496 385 I N -0.014 120.577 120.570 0.034 0.000 2.335 385 I HA -0.087 4.075 4.170 -0.013 0.000 0.251 385 I C 2.461 178.525 176.117 -0.087 0.000 1.129 385 I CA 1.632 62.910 61.300 -0.035 0.000 1.402 385 I CB -0.192 37.744 38.000 -0.107 0.000 1.069 385 I HN 0.541 nan 8.210 nan 0.000 0.424 386 I N 1.179 121.702 120.570 -0.079 0.000 2.099 386 I HA -0.343 3.819 4.170 -0.013 0.000 0.239 386 I C 2.683 178.743 176.117 -0.095 0.000 1.066 386 I CA 2.055 63.287 61.300 -0.113 0.000 1.324 386 I CB -0.645 37.310 38.000 -0.075 0.000 1.037 386 I HN 0.320 nan 8.210 nan 0.000 0.401 387 R N 0.174 120.633 120.500 -0.068 0.000 2.148 387 R HA -0.129 4.203 4.340 -0.013 0.000 0.223 387 R C 1.938 178.107 176.300 -0.219 0.000 1.088 387 R CA 1.412 57.419 56.100 -0.155 0.000 0.985 387 R CB -0.709 29.473 30.300 -0.198 0.000 0.880 387 R HN 0.416 nan 8.270 nan 0.000 0.451 388 H N 0.710 119.708 119.070 -0.120 0.000 2.343 388 H HA 0.123 4.672 4.556 -0.013 0.000 0.303 388 H C 2.324 177.612 175.328 -0.066 0.000 1.068 388 H CA 1.761 57.754 56.048 -0.092 0.000 1.359 388 H CB -0.337 29.400 29.762 -0.042 0.000 1.402 388 H HN 0.420 nan 8.280 nan 0.000 0.515 389 G N 0.310 109.130 108.800 0.033 0.000 2.432 389 G HA2 -0.259 3.693 3.960 -0.013 0.000 0.219 389 G HA3 -0.259 3.693 3.960 -0.013 0.000 0.219 389 G C 1.869 176.788 174.900 0.032 0.000 1.135 389 G CA 0.793 45.904 45.100 0.019 0.000 0.767 389 G HN 0.512 nan 8.290 nan 0.000 0.550 390 A N 0.842 123.635 122.820 -0.046 0.000 2.024 390 A HA -0.034 4.278 4.320 -0.013 0.000 0.220 390 A C 2.270 179.854 177.584 -0.000 0.000 1.164 390 A CA 1.893 53.915 52.037 -0.026 0.000 0.643 390 A CB -0.321 18.630 19.000 -0.082 0.000 0.806 390 A HN 0.420 nan 8.150 nan 0.000 0.451 391 K N -0.890 119.459 120.400 -0.085 0.000 2.097 391 K HA -0.097 4.215 4.320 -0.013 0.000 0.206 391 K C 2.001 178.724 176.600 0.205 0.000 1.049 391 K CA 1.674 57.900 56.287 -0.102 0.000 0.933 391 K CB -0.282 32.111 32.500 -0.179 0.000 0.717 391 K HN 0.539 nan 8.250 nan 0.000 0.442 392 M N 0.543 120.263 119.600 0.200 0.000 2.099 392 M HA -0.138 4.335 4.480 -0.013 0.000 0.262 392 M C 2.125 178.604 176.300 0.298 0.000 1.067 392 M CA 1.523 56.973 55.300 0.251 0.000 1.124 392 M CB -0.313 32.461 32.600 0.289 0.000 1.353 392 M HN 0.089 nan 8.290 nan 0.000 0.410 393 L N -1.416 119.957 121.223 0.250 0.000 2.083 393 L HA -0.240 4.092 4.340 -0.013 0.000 0.209 393 L C 2.530 179.527 176.870 0.211 0.000 1.083 393 L CA 1.503 56.468 54.840 0.209 0.000 0.752 393 L CB -0.831 41.312 42.059 0.140 0.000 0.899 393 L HN 0.263 nan 8.230 nan 0.000 0.433 394 Y N 0.457 120.829 120.300 0.119 0.000 2.163 394 Y HA -0.235 4.307 4.550 -0.012 0.000 0.288 394 Y C 2.563 178.567 175.900 0.175 0.000 1.136 394 Y CA 1.410 59.594 58.100 0.141 0.000 1.147 394 Y CB -0.128 38.418 38.460 0.143 0.000 0.987 394 Y HN 0.087 nan 8.280 nan 0.000 0.509 395 A N -0.400 122.699 122.820 0.465 0.000 1.883 395 A HA -0.240 4.072 4.320 -0.013 0.000 0.217 395 A C 2.043 179.645 177.584 0.030 0.000 1.186 395 A CA 1.918 54.092 52.037 0.228 0.000 0.624 395 A CB -1.510 17.555 19.000 0.109 0.000 0.822 395 A HN 0.704 nan 8.150 nan 0.000 0.444 396 Y N 0.160 120.516 120.300 0.092 0.000 2.263 396 Y HA -0.147 4.396 4.550 -0.013 0.000 0.292 396 Y C 3.062 178.942 175.900 -0.032 0.000 1.130 396 Y CA 1.232 59.346 58.100 0.023 0.000 1.179 396 Y CB -0.030 38.440 38.460 0.017 0.000 0.998 396 Y HN 0.297 nan 8.280 nan 0.000 0.532 397 S N -0.276 115.481 115.700 0.094 0.000 2.382 397 S HA -0.225 4.238 4.470 -0.013 0.000 0.228 397 S C 1.861 176.403 174.600 -0.097 0.000 1.027 397 S CA 1.465 59.648 58.200 -0.028 0.000 0.991 397 S CB -0.225 62.925 63.200 -0.084 0.000 0.823 397 S HN 0.504 nan 8.310 nan 0.000 0.469 398 E N 1.130 121.230 120.200 -0.166 0.000 2.216 398 E HA 0.107 4.449 4.350 -0.013 0.000 0.192 398 E C 0.667 177.222 176.600 -0.076 0.000 0.988 398 E CA 0.199 56.493 56.400 -0.177 0.000 0.834 398 E CB -0.030 29.518 29.700 -0.253 0.000 0.772 398 E HN 0.446 nan 8.360 nan 0.000 0.479 399 A N 0.725 123.525 122.820 -0.033 0.000 2.511 399 A HA 0.072 4.384 4.320 -0.013 0.000 0.242 399 A C 0.903 178.485 177.584 -0.004 0.000 1.069 399 A CA 0.665 52.693 52.037 -0.015 0.000 0.763 399 A CB 0.304 19.313 19.000 0.015 0.000 1.001 399 A HN 0.356 nan 8.150 nan 0.000 0.498 400 T N -0.512 114.035 114.554 -0.012 0.000 3.040 400 T HA 0.317 4.659 4.350 -0.013 0.000 0.266 400 T C 0.559 175.268 174.700 0.015 0.000 1.005 400 T CA 0.475 62.573 62.100 -0.002 0.000 0.906 400 T CB -1.220 67.642 68.868 -0.011 0.000 1.082 400 T HN 1.099 nan 8.240 nan 0.000 0.531 401 V N -0.601 119.325 119.914 0.020 0.000 3.376 401 V HA 0.457 4.569 4.120 -0.013 0.000 0.303 401 V C -2.725 173.400 176.094 0.051 0.000 1.100 401 V CA -2.368 59.958 62.300 0.044 0.000 1.126 401 V CB -0.397 31.454 31.823 0.048 0.000 1.085 401 V HN -0.021 nan 8.190 nan 0.000 0.480 402 P HA 0.267 nan 4.420 nan 0.000 0.268 402 P C -0.901 176.413 177.300 0.023 0.000 1.204 402 P CA 0.195 63.322 63.100 0.044 0.000 0.768 402 P CB 0.215 31.992 31.700 0.128 0.000 0.842 403 K N 3.430 123.799 120.400 -0.052 0.000 2.502 403 K HA 0.477 4.790 4.320 -0.013 0.000 0.254 403 K C -0.860 175.686 176.600 -0.091 0.000 0.947 403 K CA -0.534 55.740 56.287 -0.022 0.000 0.834 403 K CB 1.365 33.856 32.500 -0.015 0.000 1.112 403 K HN 0.320 nan 8.250 nan 0.000 0.427 404 I N 2.779 123.334 120.570 -0.025 0.000 2.389 404 I HA 0.280 4.443 4.170 -0.013 0.000 0.288 404 I C -0.133 175.981 176.117 -0.007 0.000 0.999 404 I CA -0.519 60.772 61.300 -0.015 0.000 1.129 404 I CB 1.536 39.586 38.000 0.083 0.000 1.288 404 I HN 0.486 nan 8.210 nan 0.000 0.444 405 T N 5.711 120.236 114.554 -0.047 0.000 2.807 405 T HA 0.594 4.936 4.350 -0.013 0.000 0.279 405 T C -0.182 174.532 174.700 0.024 0.000 0.993 405 T CA -0.461 61.617 62.100 -0.037 0.000 0.970 405 T CB 2.214 71.023 68.868 -0.099 0.000 0.950 405 T HN 0.222 nan 8.240 nan 0.000 0.441 406 V N 3.898 123.829 119.914 0.029 0.000 2.409 406 V HA 0.366 4.478 4.120 -0.013 0.000 0.291 406 V C -0.083 175.957 176.094 -0.091 0.000 1.020 406 V CA -0.838 61.483 62.300 0.034 0.000 0.848 406 V CB 1.786 33.626 31.823 0.029 0.000 0.990 406 V HN 0.714 nan 8.190 nan 0.000 0.430 407 V N 6.821 126.694 119.914 -0.069 0.000 2.353 407 V HA 0.231 4.344 4.120 -0.013 0.000 0.264 407 V C 1.096 177.034 176.094 -0.261 0.000 1.049 407 V CA 0.013 62.239 62.300 -0.124 0.000 0.896 407 V CB 0.983 32.758 31.823 -0.081 0.000 1.025 407 V HN 0.759 nan 8.190 nan 0.000 0.475 408 L N 3.477 124.456 121.223 -0.407 0.000 2.068 408 L HA 0.093 4.426 4.340 -0.013 0.000 0.204 408 L C 1.907 178.646 176.870 -0.219 0.000 1.076 408 L CA 1.419 55.880 54.840 -0.631 0.000 0.753 408 L CB -0.116 41.541 42.059 -0.670 0.000 0.910 408 L HN 0.639 nan 8.230 nan 0.000 0.439 409 R N -1.124 119.293 120.500 -0.139 0.000 2.905 409 R HA 0.249 4.581 4.340 -0.013 0.000 0.092 409 R C -0.499 175.748 176.300 -0.088 0.000 0.620 409 R CA -0.650 55.415 56.100 -0.060 0.000 0.438 409 R CB 0.552 30.842 30.300 -0.017 0.000 0.367 409 R HN -0.173 nan 8.270 nan 0.000 0.325 410 K N 0.532 120.853 120.400 -0.132 0.000 2.414 410 K HA 0.321 4.634 4.320 -0.013 0.000 0.272 410 K C -0.979 175.509 176.600 -0.186 0.000 0.993 410 K CA 0.735 56.882 56.287 -0.234 0.000 0.964 410 K CB 1.150 33.349 32.500 -0.502 0.000 0.925 410 K HN 0.480 nan 8.250 nan 0.000 0.487 411 A N 3.564 126.336 122.820 -0.080 0.000 3.277 411 A HA 0.233 4.546 4.320 -0.013 0.000 0.281 411 A C -1.647 176.022 177.584 0.141 0.000 1.179 411 A CA -0.713 51.241 52.037 -0.139 0.000 0.879 411 A CB 0.222 18.798 19.000 -0.707 0.000 1.374 411 A HN 0.474 nan 8.150 nan 0.000 0.590 412 Y N 0.810 121.076 120.300 -0.057 0.000 2.320 412 Y HA 0.557 5.099 4.550 -0.013 0.000 0.334 412 Y C 1.437 177.374 175.900 0.062 0.000 1.055 412 Y CA 0.152 58.248 58.100 -0.005 0.000 1.143 412 Y CB 1.006 39.455 38.460 -0.017 0.000 1.193 412 Y HN 1.146 nan 8.280 nan 0.000 0.477 413 G N 2.499 111.412 108.800 0.188 0.000 2.632 413 G HA2 -0.349 3.603 3.960 -0.013 0.000 0.322 413 G HA3 -0.349 3.603 3.960 -0.013 0.000 0.322 413 G C 1.376 176.398 174.900 0.204 0.000 1.326 413 G CA 0.475 45.672 45.100 0.162 0.000 0.986 413 G HN 1.109 nan 8.290 nan 0.000 0.541 414 G N -0.334 108.600 108.800 0.223 0.000 2.448 414 G HA2 0.050 4.002 3.960 -0.013 0.000 0.219 414 G HA3 0.050 4.002 3.960 -0.013 0.000 0.219 414 G C 2.245 177.328 174.900 0.305 0.000 1.127 414 G CA 2.412 47.675 45.100 0.272 0.000 0.766 414 G HN 1.904 nan 8.290 nan 0.000 0.552 415 S N -0.546 115.249 115.700 0.158 0.000 2.402 415 S HA -0.162 4.300 4.470 -0.013 0.000 0.229 415 S C 2.093 176.693 174.600 -0.000 0.000 1.021 415 S CA 1.190 59.260 58.200 -0.217 0.000 0.974 415 S CB -0.635 62.212 63.200 -0.588 0.000 0.800 415 S HN 0.607 nan 8.310 nan 0.000 0.484 416 Y N 2.060 122.341 120.300 -0.031 0.000 2.263 416 Y HA 0.106 4.648 4.550 -0.013 0.000 0.292 416 Y C 1.999 177.882 175.900 -0.027 0.000 1.130 416 Y CA 1.012 59.094 58.100 -0.030 0.000 1.179 416 Y CB -0.185 38.280 38.460 0.009 0.000 0.998 416 Y HN 0.176 nan 8.280 nan 0.000 0.532 417 L N 0.256 121.372 121.223 -0.178 0.000 2.093 417 L HA -0.185 4.147 4.340 -0.013 0.000 0.208 417 L C 2.822 179.603 176.870 -0.148 0.000 1.085 417 L CA 1.025 55.704 54.840 -0.269 0.000 0.755 417 L CB -0.908 41.102 42.059 -0.083 0.000 0.904 417 L HN 0.348 nan 8.230 nan 0.000 0.435 418 A N -0.660 122.168 122.820 0.014 0.000 2.070 418 A HA -0.134 4.178 4.320 -0.013 0.000 0.220 418 A C 1.992 179.619 177.584 0.071 0.000 1.159 418 A CA 1.189 53.303 52.037 0.129 0.000 0.656 418 A CB -0.251 18.903 19.000 0.257 0.000 0.800 418 A HN 0.305 nan 8.150 nan 0.000 0.453 419 M N -1.632 117.910 119.600 -0.097 0.000 2.530 419 M HA 0.167 4.639 4.480 -0.013 0.000 0.231 419 M C 0.479 176.467 176.300 -0.521 0.000 1.180 419 M CA -0.217 54.971 55.300 -0.188 0.000 0.985 419 M CB -1.272 31.291 32.600 -0.062 0.000 1.623 419 M HN 0.543 nan 8.290 nan 0.000 0.475 420 C N 4.097 123.020 119.300 -0.629 0.000 3.443 420 C HA -0.152 4.300 4.460 -0.013 0.000 0.300 420 C C 0.569 175.268 174.990 -0.485 0.000 1.072 420 C CA -0.121 58.486 59.018 -0.684 0.000 2.449 420 C CB -2.173 24.834 27.740 -1.221 0.000 1.474 420 C HN 0.841 nan 8.230 nan 0.000 0.523 421 N N 2.414 120.809 118.700 -0.508 0.000 2.431 421 N HA 0.277 5.010 4.740 -0.013 0.000 0.289 421 N C 1.130 176.483 175.510 -0.262 0.000 1.277 421 N CA 0.223 53.001 53.050 -0.454 0.000 0.972 421 N CB 0.116 38.143 38.487 -0.767 0.000 1.143 421 N HN 0.741 nan 8.380 nan 0.000 0.578 422 R N -0.514 119.884 120.500 -0.171 0.000 2.105 422 R HA -0.115 4.217 4.340 -0.013 0.000 0.239 422 R C 0.768 177.001 176.300 -0.110 0.000 1.135 422 R CA 1.833 57.858 56.100 -0.125 0.000 0.967 422 R CB -0.290 29.962 30.300 -0.080 0.000 0.861 422 R HN 0.566 nan 8.270 nan 0.000 0.442 423 D N 0.273 120.606 120.400 -0.111 0.000 2.218 423 D HA -0.130 4.502 4.640 -0.013 0.000 0.204 423 D C 1.172 177.420 176.300 -0.086 0.000 0.976 423 D CA 0.837 54.786 54.000 -0.085 0.000 0.853 423 D CB 0.131 40.886 40.800 -0.075 0.000 0.939 423 D HN 0.301 nan 8.370 nan 0.000 0.481 424 L N -0.144 121.008 121.223 -0.118 0.000 2.653 424 L HA 0.179 4.511 4.340 -0.013 0.000 0.232 424 L C 1.250 178.074 176.870 -0.077 0.000 1.169 424 L CA 0.364 55.151 54.840 -0.088 0.000 0.951 424 L CB -0.140 41.859 42.059 -0.100 0.000 1.181 424 L HN 0.098 nan 8.230 nan 0.000 0.460 425 G N 0.249 108.994 108.800 -0.090 0.000 2.141 425 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.231 425 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.231 425 G C 0.550 175.380 174.900 -0.117 0.000 0.984 425 G CA 0.072 45.123 45.100 -0.083 0.000 0.660 425 G HN 0.529 nan 8.290 nan 0.000 0.525 426 A N 0.211 122.937 122.820 -0.156 0.000 2.511 426 A HA 0.485 4.797 4.320 -0.013 0.000 0.242 426 A C 1.254 178.702 177.584 -0.228 0.000 1.069 426 A CA 0.927 52.850 52.037 -0.190 0.000 0.763 426 A CB 0.280 19.157 19.000 -0.205 0.000 1.001 426 A HN 0.279 nan 8.150 nan 0.000 0.498 427 D N 0.975 121.175 120.400 -0.334 0.000 2.249 427 D HA 0.206 4.839 4.640 -0.013 0.000 0.205 427 D C 0.626 176.637 176.300 -0.481 0.000 0.962 427 D CA 1.712 55.372 54.000 -0.565 0.000 0.860 427 D CB 0.219 40.314 40.800 -1.176 0.000 0.955 427 D HN 0.682 nan 8.370 nan 0.000 0.505 428 A N 0.543 123.142 122.820 -0.369 0.000 2.459 428 A HA 0.537 4.850 4.320 -0.013 0.000 0.296 428 A C -1.094 176.234 177.584 -0.426 0.000 1.039 428 A CA -0.533 51.289 52.037 -0.360 0.000 0.698 428 A CB 2.023 20.890 19.000 -0.223 0.000 1.261 428 A HN -0.091 nan 8.150 nan 0.000 0.405 429 V N 2.643 122.237 119.914 -0.534 0.000 2.577 429 V HA 0.509 4.622 4.120 -0.013 0.000 0.303 429 V C -1.362 174.428 176.094 -0.508 0.000 1.042 429 V CA -0.408 61.669 62.300 -0.372 0.000 0.872 429 V CB 1.180 32.907 31.823 -0.160 0.000 0.998 429 V HN 0.807 nan 8.190 nan 0.000 0.423 430 Y N 2.158 122.486 120.300 0.046 0.000 2.429 430 Y HA 0.794 5.336 4.550 -0.013 0.000 0.342 430 Y C 0.372 176.316 175.900 0.073 0.000 1.004 430 Y CA -0.820 57.321 58.100 0.069 0.000 1.075 430 Y CB 2.187 40.709 38.460 0.104 0.000 1.214 430 Y HN 0.703 nan 8.280 nan 0.000 0.455 431 A N 2.516 125.472 122.820 0.226 0.000 2.318 431 A HA 0.575 4.888 4.320 -0.013 0.000 0.324 431 A C -1.377 176.363 177.584 0.260 0.000 1.170 431 A CA -0.639 51.489 52.037 0.152 0.000 0.810 431 A CB 0.430 19.448 19.000 0.030 0.000 1.198 431 A HN 0.726 nan 8.150 nan 0.000 0.484 432 W N 2.346 123.631 121.300 -0.025 0.000 2.086 432 W HA 0.406 5.058 4.660 -0.012 0.000 0.355 432 W C -1.847 174.625 176.519 -0.078 0.000 1.313 432 W CA -1.406 55.913 57.345 -0.043 0.000 1.358 432 W CB -0.031 29.402 29.460 -0.044 0.000 1.166 432 W HN 0.508 nan 8.180 nan 0.000 0.630 433 P HA -0.145 nan 4.420 nan 0.000 0.225 433 P C 1.091 178.422 177.300 0.052 0.000 1.148 433 P CA 1.918 65.024 63.100 0.011 0.000 0.779 433 P CB 0.110 31.811 31.700 0.003 0.000 0.780 434 S N -2.024 113.753 115.700 0.129 0.000 2.575 434 S HA 0.342 4.805 4.470 -0.013 0.000 0.215 434 S C 1.028 175.673 174.600 0.075 0.000 0.966 434 S CA -0.364 57.901 58.200 0.108 0.000 0.911 434 S CB -0.680 62.605 63.200 0.141 0.000 0.780 434 S HN 0.080 nan 8.310 nan 0.000 0.514 435 A N 1.711 124.569 122.820 0.063 0.000 2.540 435 A HA 0.331 4.643 4.320 -0.013 0.000 0.239 435 A C 0.384 177.963 177.584 -0.008 0.000 1.061 435 A CA -0.039 51.997 52.037 -0.001 0.000 0.758 435 A CB -0.005 18.984 19.000 -0.019 0.000 0.991 435 A HN 0.535 nan 8.150 nan 0.000 0.502 436 E N 2.778 122.970 120.200 -0.014 0.000 3.386 436 E HA 0.353 4.696 4.350 -0.013 0.000 0.236 436 E C -1.199 175.427 176.600 0.043 0.000 1.227 436 E CA -0.225 56.210 56.400 0.058 0.000 0.970 436 E CB 0.262 30.057 29.700 0.158 0.000 1.343 436 E HN 0.686 nan 8.360 nan 0.000 0.397 437 I N 2.530 123.037 120.570 -0.105 0.000 2.452 437 I HA 0.342 4.504 4.170 -0.013 0.000 0.287 437 I C 0.189 176.242 176.117 -0.107 0.000 1.079 437 I CA 0.116 61.263 61.300 -0.256 0.000 1.387 437 I CB 1.007 38.798 38.000 -0.348 0.000 1.404 437 I HN 0.366 nan 8.210 nan 0.000 0.522 438 A N 5.158 127.912 122.820 -0.111 0.000 2.572 438 A HA 0.451 4.763 4.320 -0.013 0.000 0.295 438 A C 0.112 177.605 177.584 -0.151 0.000 1.072 438 A CA -0.497 51.444 52.037 -0.161 0.000 0.691 438 A CB 1.767 20.555 19.000 -0.354 0.000 1.291 438 A HN 0.458 nan 8.150 nan 0.000 0.404 439 V N 1.321 121.162 119.914 -0.123 0.000 2.871 439 V HA 0.337 4.450 4.120 -0.013 0.000 0.256 439 V C 0.537 176.558 176.094 -0.122 0.000 1.082 439 V CA 2.263 64.512 62.300 -0.085 0.000 1.105 439 V CB -0.627 31.136 31.823 -0.100 0.000 0.713 439 V HN 0.810 nan 8.190 nan 0.000 0.473 440 M N -1.222 118.254 119.600 -0.206 0.000 2.523 440 M HA 0.508 4.980 4.480 -0.013 0.000 0.287 440 M C -0.125 175.935 176.300 -0.399 0.000 1.160 440 M CA -0.056 55.077 55.300 -0.278 0.000 0.902 440 M CB 1.602 34.099 32.600 -0.172 0.000 1.752 440 M HN 0.145 nan 8.290 nan 0.000 0.504 441 G N 1.312 109.827 108.800 -0.475 0.000 2.484 441 G HA2 0.383 4.335 3.960 -0.013 0.000 0.235 441 G HA3 0.383 4.335 3.960 -0.013 0.000 0.235 441 G C 0.785 175.609 174.900 -0.126 0.000 1.282 441 G CA 0.280 45.203 45.100 -0.294 0.000 0.857 441 G HN 1.049 nan 8.290 nan 0.000 0.571 442 A N 1.133 123.967 122.820 0.024 0.000 1.908 442 A HA -0.134 4.179 4.320 -0.013 0.000 0.218 442 A C 2.094 179.652 177.584 -0.043 0.000 1.181 442 A CA 2.097 54.184 52.037 0.083 0.000 0.627 442 A CB -0.477 18.662 19.000 0.231 0.000 0.818 442 A HN 0.826 nan 8.150 nan 0.000 0.445 443 E N -0.601 119.599 120.200 -0.000 0.000 2.031 443 E HA -0.133 4.210 4.350 -0.013 0.000 0.193 443 E C 2.124 178.694 176.600 -0.049 0.000 0.994 443 E CA 1.198 57.594 56.400 -0.006 0.000 0.800 443 E CB -0.495 29.217 29.700 0.021 0.000 0.752 443 E HN 0.488 nan 8.360 nan 0.000 0.447 444 G N 0.635 109.395 108.800 -0.067 0.000 2.418 444 G HA2 -0.258 3.695 3.960 -0.013 0.000 0.217 444 G HA3 -0.258 3.695 3.960 -0.013 0.000 0.217 444 G C 1.651 176.456 174.900 -0.158 0.000 1.158 444 G CA 1.073 46.123 45.100 -0.084 0.000 0.771 444 G HN 0.436 nan 8.290 nan 0.000 0.545 445 A N 1.254 123.890 122.820 -0.307 0.000 1.858 445 A HA 0.275 4.587 4.320 -0.013 0.000 0.216 445 A C 2.849 180.221 177.584 -0.353 0.000 1.190 445 A CA 2.360 54.081 52.037 -0.528 0.000 0.617 445 A CB -0.934 17.248 19.000 -1.364 0.000 0.827 445 A HN 0.812 nan 8.150 nan 0.000 0.443 446 A N 0.163 122.848 122.820 -0.226 0.000 1.902 446 A HA -0.207 4.106 4.320 -0.013 0.000 0.217 446 A C 1.889 179.547 177.584 0.124 0.000 1.181 446 A CA 1.811 53.917 52.037 0.116 0.000 0.623 446 A CB -0.685 18.386 19.000 0.118 0.000 0.818 446 A HN 0.538 nan 8.150 nan 0.000 0.443 447 N N -0.116 118.598 118.700 0.023 0.000 2.289 447 N HA -0.096 4.636 4.740 -0.013 0.000 0.184 447 N C 1.578 177.095 175.510 0.011 0.000 1.016 447 N CA 1.472 54.538 53.050 0.026 0.000 0.872 447 N CB -0.218 38.269 38.487 0.000 0.000 0.973 447 N HN 0.331 nan 8.380 nan 0.000 0.433 448 V N 1.689 121.585 119.914 -0.030 0.000 2.374 448 V HA -0.035 4.077 4.120 -0.013 0.000 0.241 448 V C 2.201 178.256 176.094 -0.065 0.000 1.034 448 V CA 0.851 63.122 62.300 -0.048 0.000 1.037 448 V CB -0.295 31.483 31.823 -0.076 0.000 0.682 448 V HN 0.264 nan 8.190 nan 0.000 0.463 449 I N -3.054 117.449 120.570 -0.112 0.000 2.617 449 I HA -0.017 4.146 4.170 -0.013 0.000 0.256 449 I C 1.599 177.501 176.117 -0.358 0.000 1.167 449 I CA 1.804 62.958 61.300 -0.243 0.000 1.469 449 I CB -0.296 37.508 38.000 -0.327 0.000 1.098 449 I HN 0.189 nan 8.210 nan 0.000 0.436 450 F N 1.183 121.135 119.950 0.003 0.000 2.750 450 F HA 0.401 4.920 4.527 -0.013 0.000 0.297 450 F C 2.109 177.910 175.800 0.002 0.000 1.138 450 F CA -0.381 57.626 58.000 0.011 0.000 1.346 450 F CB -0.182 38.830 39.000 0.019 0.000 0.965 450 F HN -0.105 nan 8.300 nan 0.000 0.514 451 R N 0.661 121.221 120.500 0.100 0.000 2.103 451 R HA -0.206 4.126 4.340 -0.013 0.000 0.242 451 R C 1.726 178.065 176.300 0.064 0.000 1.142 451 R CA 1.738 57.877 56.100 0.065 0.000 0.960 451 R CB 0.161 30.475 30.300 0.023 0.000 0.858 451 R HN 0.104 nan 8.270 nan 0.000 0.439 452 K N 0.343 120.777 120.400 0.057 0.000 2.062 452 K HA -0.092 4.220 4.320 -0.013 0.000 0.205 452 K C 1.966 178.608 176.600 0.071 0.000 1.051 452 K CA 1.574 57.891 56.287 0.050 0.000 0.941 452 K CB -0.135 32.385 32.500 0.034 0.000 0.719 452 K HN 0.176 nan 8.250 nan 0.000 0.440 453 E N 0.457 120.727 120.200 0.117 0.000 2.077 453 E HA -0.090 4.252 4.350 -0.013 0.000 0.193 453 E C 1.899 178.550 176.600 0.085 0.000 0.989 453 E CA 1.029 57.505 56.400 0.126 0.000 0.800 453 E CB -0.212 29.628 29.700 0.235 0.000 0.746 453 E HN 0.232 nan 8.360 nan 0.000 0.452 454 I N 0.956 121.582 120.570 0.093 0.000 2.202 454 I HA -0.235 3.927 4.170 -0.013 0.000 0.242 454 I C 2.441 178.579 176.117 0.035 0.000 1.091 454 I CA 0.971 62.302 61.300 0.050 0.000 1.368 454 I CB -0.350 37.683 38.000 0.055 0.000 1.058 454 I HN 0.055 nan 8.210 nan 0.000 0.410 455 K N 2.248 122.672 120.400 0.040 0.000 2.103 455 K HA -0.149 4.164 4.320 -0.013 0.000 0.207 455 K C 1.757 178.371 176.600 0.023 0.000 1.048 455 K CA 2.017 58.321 56.287 0.027 0.000 0.930 455 K CB -0.129 32.386 32.500 0.026 0.000 0.716 455 K HN 0.321 nan 8.250 nan 0.000 0.444 456 A N 0.536 123.373 122.820 0.028 0.000 2.275 456 A HA 0.397 4.709 4.320 -0.013 0.000 0.212 456 A C 0.824 178.420 177.584 0.020 0.000 1.201 456 A CA 0.385 52.436 52.037 0.023 0.000 0.843 456 A CB -0.235 18.781 19.000 0.027 0.000 0.873 456 A HN 0.386 nan 8.150 nan 0.000 0.492 457 A N 0.004 122.835 122.820 0.019 0.000 2.351 457 A HA 0.394 4.706 4.320 -0.013 0.000 0.257 457 A C 0.656 178.243 177.584 0.006 0.000 1.087 457 A CA -0.086 51.957 52.037 0.011 0.000 0.798 457 A CB 0.272 19.275 19.000 0.005 0.000 1.033 457 A HN 0.288 nan 8.150 nan 0.000 0.488 458 D N 0.006 120.407 120.400 0.003 0.000 2.144 458 D HA -0.082 4.550 4.640 -0.013 0.000 0.199 458 D C -0.047 176.253 176.300 -0.000 0.000 0.984 458 D CA 1.590 55.591 54.000 0.002 0.000 0.834 458 D CB 0.212 41.012 40.800 -0.000 0.000 0.955 458 D HN 0.586 nan 8.370 nan 0.000 0.465 459 D N -0.826 119.572 120.400 -0.003 0.000 2.434 459 D HA 0.160 4.792 4.640 -0.013 0.000 0.275 459 D C -1.986 174.310 176.300 -0.006 0.000 1.172 459 D CA -2.181 51.816 54.000 -0.004 0.000 0.916 459 D CB 1.458 42.254 40.800 -0.007 0.000 1.041 459 D HN -0.188 nan 8.370 nan 0.000 0.501 460 P HA -0.122 nan 4.420 nan 0.000 0.217 460 P C 0.856 178.153 177.300 -0.004 0.000 1.148 460 P CA 0.931 64.031 63.100 0.000 0.000 0.834 460 P CB 0.502 32.205 31.700 0.005 0.000 0.783 461 D N -0.866 119.531 120.400 -0.005 0.000 2.097 461 D HA -0.084 4.549 4.640 -0.013 0.000 0.197 461 D C 2.007 178.299 176.300 -0.012 0.000 0.984 461 D CA 1.525 55.521 54.000 -0.006 0.000 0.826 461 D CB -0.636 40.161 40.800 -0.004 0.000 0.973 461 D HN 0.071 nan 8.370 nan 0.000 0.460 462 A N 0.847 123.658 122.820 -0.015 0.000 1.969 462 A HA -0.149 4.164 4.320 -0.013 0.000 0.218 462 A C 2.106 179.669 177.584 -0.035 0.000 1.169 462 A CA 1.387 53.411 52.037 -0.021 0.000 0.635 462 A CB -0.400 18.589 19.000 -0.019 0.000 0.810 462 A HN 0.132 nan 8.150 nan 0.000 0.445 463 M N 0.021 119.600 119.600 -0.035 0.000 2.099 463 M HA -0.072 4.401 4.480 -0.013 0.000 0.262 463 M C 2.075 178.330 176.300 -0.075 0.000 1.067 463 M CA 1.989 57.254 55.300 -0.057 0.000 1.124 463 M CB -0.578 32.000 32.600 -0.038 0.000 1.353 463 M HN 0.465 nan 8.290 nan 0.000 0.410 464 R N -0.284 120.191 120.500 -0.042 0.000 2.073 464 R HA -0.119 4.214 4.340 -0.013 0.000 0.234 464 R C 1.997 178.273 176.300 -0.040 0.000 1.134 464 R CA 1.809 57.890 56.100 -0.033 0.000 0.952 464 R CB -0.585 29.711 30.300 -0.007 0.000 0.850 464 R HN 0.455 nan 8.270 nan 0.000 0.433 465 A N 0.999 123.800 122.820 -0.031 0.000 1.933 465 A HA -0.192 4.120 4.320 -0.013 0.000 0.218 465 A C 2.089 179.649 177.584 -0.040 0.000 1.175 465 A CA 1.551 53.574 52.037 -0.023 0.000 0.628 465 A CB -0.590 18.401 19.000 -0.016 0.000 0.814 465 A HN 0.567 nan 8.150 nan 0.000 0.444 466 E N -0.142 120.018 120.200 -0.068 0.000 2.072 466 E HA -0.198 4.144 4.350 -0.013 0.000 0.191 466 E C 1.597 178.110 176.600 -0.144 0.000 0.985 466 E CA 1.112 57.457 56.400 -0.092 0.000 0.801 466 E CB -0.072 29.566 29.700 -0.102 0.000 0.750 466 E HN 0.319 nan 8.360 nan 0.000 0.452 467 K N 0.614 120.883 120.400 -0.218 0.000 2.103 467 K HA -0.034 4.278 4.320 -0.013 0.000 0.204 467 K C 2.256 178.799 176.600 -0.094 0.000 1.052 467 K CA 0.563 56.629 56.287 -0.368 0.000 0.945 467 K CB -0.421 31.728 32.500 -0.585 0.000 0.722 467 K HN 0.282 nan 8.250 nan 0.000 0.443 468 I N 0.885 121.443 120.570 -0.020 0.000 2.226 468 I HA -0.254 3.908 4.170 -0.013 0.000 0.245 468 I C 2.497 178.670 176.117 0.093 0.000 1.100 468 I CA 1.226 62.564 61.300 0.063 0.000 1.374 468 I CB -0.162 37.861 38.000 0.038 0.000 1.057 468 I HN 0.277 nan 8.210 nan 0.000 0.413 469 E N 0.741 120.962 120.200 0.035 0.000 2.106 469 E HA -0.272 4.070 4.350 -0.013 0.000 0.192 469 E C 2.103 178.723 176.600 0.034 0.000 0.984 469 E CA 1.115 57.535 56.400 0.034 0.000 0.806 469 E CB 0.072 29.773 29.700 0.003 0.000 0.750 469 E HN 0.413 nan 8.360 nan 0.000 0.458 470 E N -0.604 119.603 120.200 0.010 0.000 2.047 470 E HA -0.215 4.127 4.350 -0.013 0.000 0.191 470 E C 1.864 178.496 176.600 0.054 0.000 0.987 470 E CA 0.967 57.365 56.400 -0.003 0.000 0.799 470 E CB -0.155 29.510 29.700 -0.059 0.000 0.752 470 E HN 0.338 nan 8.360 nan 0.000 0.449 471 Y N 1.284 121.615 120.300 0.052 0.000 2.145 471 Y HA -0.279 4.263 4.550 -0.013 0.000 0.286 471 Y C 2.521 178.486 175.900 0.107 0.000 1.145 471 Y CA 2.222 60.403 58.100 0.134 0.000 1.148 471 Y CB -0.221 38.363 38.460 0.207 0.000 0.981 471 Y HN 0.090 nan 8.280 nan 0.000 0.507 472 Q N 0.772 120.721 119.800 0.247 0.000 2.077 472 Q HA -0.232 4.100 4.340 -0.013 0.000 0.206 472 Q C 1.735 177.767 176.000 0.054 0.000 0.989 472 Q CA 2.419 58.321 55.803 0.165 0.000 0.853 472 Q CB -0.488 28.333 28.738 0.139 0.000 0.907 472 Q HN 0.451 nan 8.270 nan 0.000 0.418 473 N N -0.543 118.163 118.700 0.010 0.000 2.331 473 N HA -0.039 4.693 4.740 -0.013 0.000 0.180 473 N C 1.322 176.769 175.510 -0.105 0.000 1.019 473 N CA 1.179 54.215 53.050 -0.024 0.000 0.881 473 N CB -0.273 38.198 38.487 -0.027 0.000 0.972 473 N HN 0.408 nan 8.380 nan 0.000 0.435 474 A N -0.669 122.012 122.820 -0.231 0.000 2.016 474 A HA 0.088 4.400 4.320 -0.013 0.000 0.217 474 A C 1.234 178.450 177.584 -0.614 0.000 1.162 474 A CA 0.927 52.675 52.037 -0.482 0.000 0.662 474 A CB -0.080 18.500 19.000 -0.700 0.000 0.812 474 A HN 0.178 nan 8.150 nan 0.000 0.450 475 F N -1.706 118.095 119.950 -0.248 0.000 2.671 475 F HA 0.201 4.721 4.527 -0.013 0.000 0.303 475 F C 0.760 176.491 175.800 -0.115 0.000 0.935 475 F CA -0.198 57.669 58.000 -0.222 0.000 1.136 475 F CB 0.048 38.806 39.000 -0.403 0.000 0.929 475 F HN 0.044 nan 8.300 nan 0.000 0.659 476 N N 0.516 119.286 118.700 0.117 0.000 2.322 476 N HA 0.077 4.810 4.740 -0.013 0.000 0.216 476 N C 0.235 175.792 175.510 0.078 0.000 1.144 476 N CA 0.362 53.470 53.050 0.096 0.000 0.830 476 N CB -0.227 38.332 38.487 0.121 0.000 1.034 476 N HN 0.251 nan 8.380 nan 0.000 0.484 477 T N -2.849 111.750 114.554 0.075 0.000 2.943 477 T HA 0.369 4.711 4.350 -0.013 0.000 0.284 477 T C -1.768 172.941 174.700 0.015 0.000 1.015 477 T CA -1.823 60.322 62.100 0.076 0.000 1.042 477 T CB 2.694 71.656 68.868 0.156 0.000 1.055 477 T HN -0.204 nan 8.240 nan 0.000 0.500 478 P HA -0.064 nan 4.420 nan 0.000 0.223 478 P C 0.828 177.986 177.300 -0.237 0.000 1.151 478 P CA 1.028 64.011 63.100 -0.196 0.000 0.787 478 P CB -0.155 31.368 31.700 -0.296 0.000 0.788 479 Y N -0.331 119.990 120.300 0.034 0.000 2.314 479 Y HA -0.101 4.441 4.550 -0.013 0.000 0.293 479 Y C 2.601 178.515 175.900 0.023 0.000 1.129 479 Y CA 0.572 58.688 58.100 0.027 0.000 1.201 479 Y CB -1.018 37.451 38.460 0.015 0.000 0.999 479 Y HN -0.247 nan 8.280 nan 0.000 0.541 480 V N -0.504 119.493 119.914 0.139 0.000 2.488 480 V HA -0.232 3.880 4.120 -0.013 0.000 0.246 480 V C 2.456 178.599 176.094 0.082 0.000 1.046 480 V CA 1.438 63.797 62.300 0.098 0.000 1.053 480 V CB -1.090 30.784 31.823 0.084 0.000 0.679 480 V HN 0.436 nan 8.190 nan 0.000 0.458 481 A N 0.255 123.107 122.820 0.053 0.000 1.902 481 A HA -0.138 4.175 4.320 -0.013 0.000 0.217 481 A C 2.393 179.999 177.584 0.038 0.000 1.181 481 A CA 2.163 54.222 52.037 0.037 0.000 0.623 481 A CB -0.708 18.291 19.000 -0.002 0.000 0.818 481 A HN 0.556 nan 8.150 nan 0.000 0.443 482 A N -0.350 122.488 122.820 0.030 0.000 1.929 482 A HA 0.259 4.571 4.320 -0.013 0.000 0.216 482 A C 2.463 180.084 177.584 0.062 0.000 1.176 482 A CA 1.739 53.801 52.037 0.042 0.000 0.628 482 A CB -0.904 18.121 19.000 0.042 0.000 0.816 482 A HN 1.036 nan 8.150 nan 0.000 0.444 483 A N -0.470 122.396 122.820 0.078 0.000 1.933 483 A HA -0.139 4.173 4.320 -0.013 0.000 0.218 483 A C 2.051 179.669 177.584 0.057 0.000 1.175 483 A CA 1.341 53.420 52.037 0.070 0.000 0.628 483 A CB -0.334 18.709 19.000 0.071 0.000 0.814 483 A HN 0.337 nan 8.150 nan 0.000 0.444 484 R N -1.332 119.204 120.500 0.060 0.000 2.310 484 R HA 0.132 4.465 4.340 -0.013 0.000 0.202 484 R C 1.315 177.640 176.300 0.042 0.000 0.933 484 R CA 0.724 56.856 56.100 0.055 0.000 1.054 484 R CB -0.592 29.748 30.300 0.067 0.000 0.985 484 R HN 0.844 nan 8.270 nan 0.000 0.489 485 G N 1.118 109.941 108.800 0.038 0.000 2.159 485 G HA2 -0.337 3.615 3.960 -0.013 0.000 0.256 485 G HA3 -0.337 3.615 3.960 -0.013 0.000 0.256 485 G C 0.825 175.736 174.900 0.018 0.000 0.977 485 G CA 0.512 45.628 45.100 0.026 0.000 0.652 485 G HN 0.395 nan 8.290 nan 0.000 0.531 486 Q N -0.741 119.078 119.800 0.031 0.000 2.297 486 Q HA 0.223 4.556 4.340 -0.013 0.000 0.204 486 Q C 1.395 177.410 176.000 0.025 0.000 0.962 486 Q CA 1.461 57.289 55.803 0.041 0.000 0.879 486 Q CB 0.256 29.042 28.738 0.081 0.000 0.947 486 Q HN 1.112 nan 8.270 nan 0.000 0.462 487 V N -3.083 116.836 119.914 0.009 0.000 2.914 487 V HA 0.287 4.399 4.120 -0.013 0.000 0.314 487 V C -0.316 175.760 176.094 -0.030 0.000 1.084 487 V CA -0.832 61.453 62.300 -0.024 0.000 0.963 487 V CB 2.028 33.850 31.823 -0.002 0.000 1.025 487 V HN -0.177 nan 8.190 nan 0.000 0.432 488 D N 1.076 121.421 120.400 -0.091 0.000 2.183 488 D HA 0.151 4.784 4.640 -0.013 0.000 0.203 488 D C 0.256 176.597 176.300 0.069 0.000 0.969 488 D CA 2.046 56.022 54.000 -0.039 0.000 0.842 488 D CB 0.165 40.886 40.800 -0.131 0.000 0.957 488 D HN 0.885 nan 8.370 nan 0.000 0.484 489 D N -2.025 118.446 120.400 0.118 0.000 2.742 489 D HA 0.144 4.776 4.640 -0.013 0.000 0.262 489 D C -1.650 174.738 176.300 0.147 0.000 1.240 489 D CA -0.609 53.486 54.000 0.159 0.000 0.752 489 D CB 1.350 42.293 40.800 0.238 0.000 1.290 489 D HN -0.302 nan 8.370 nan 0.000 0.420 490 V N 2.435 122.393 119.914 0.073 0.000 2.427 490 V HA 0.577 4.689 4.120 -0.013 0.000 0.286 490 V C 0.415 176.536 176.094 0.046 0.000 1.034 490 V CA -0.555 61.747 62.300 0.003 0.000 0.893 490 V CB 0.854 32.557 31.823 -0.200 0.000 0.982 490 V HN 0.492 nan 8.190 nan 0.000 0.452 491 I N 0.362 120.967 120.570 0.059 0.000 2.846 491 I HA 0.696 4.858 4.170 -0.013 0.000 0.307 491 I C -0.505 175.538 176.117 -0.124 0.000 1.053 491 I CA -0.873 60.421 61.300 -0.010 0.000 1.050 491 I CB 2.033 40.024 38.000 -0.016 0.000 1.239 491 I HN 0.460 nan 8.210 nan 0.000 0.439 492 D N 4.414 124.713 120.400 -0.168 0.000 2.348 492 D HA 0.267 4.900 4.640 -0.013 0.000 0.253 492 D C -1.842 174.188 176.300 -0.450 0.000 1.161 492 D CA -2.210 51.634 54.000 -0.260 0.000 0.876 492 D CB 1.667 42.361 40.800 -0.177 0.000 1.160 492 D HN 0.299 nan 8.370 nan 0.000 0.459 493 P HA -0.154 nan 4.420 nan 0.000 0.217 493 P C 0.910 177.849 177.300 -0.602 0.000 1.148 493 P CA 1.756 64.039 63.100 -1.362 0.000 0.828 493 P CB 0.122 30.680 31.700 -1.904 0.000 0.783 494 A N -0.396 122.186 122.820 -0.398 0.000 2.070 494 A HA -0.187 4.126 4.320 -0.013 0.000 0.220 494 A C 1.637 179.132 177.584 -0.149 0.000 1.159 494 A CA 1.760 53.666 52.037 -0.218 0.000 0.656 494 A CB -0.989 17.909 19.000 -0.170 0.000 0.800 494 A HN 0.133 nan 8.150 nan 0.000 0.453 495 D N -1.228 119.074 120.400 -0.163 0.000 2.349 495 D HA 0.038 4.670 4.640 -0.013 0.000 0.214 495 D C 1.409 177.655 176.300 -0.090 0.000 1.063 495 D CA 0.678 54.608 54.000 -0.116 0.000 0.847 495 D CB -0.138 40.587 40.800 -0.125 0.000 0.933 495 D HN 0.315 nan 8.370 nan 0.000 0.513 496 T N 0.965 115.497 114.554 -0.037 0.000 2.653 496 T HA -0.250 4.092 4.350 -0.013 0.000 0.268 496 T C 1.948 176.665 174.700 0.027 0.000 1.035 496 T CA 1.299 63.443 62.100 0.074 0.000 1.154 496 T CB 0.031 69.077 68.868 0.297 0.000 0.862 496 T HN 0.225 nan 8.240 nan 0.000 0.441 497 R N 0.835 121.346 120.500 0.018 0.000 2.091 497 R HA -0.081 4.251 4.340 -0.013 0.000 0.238 497 R C 2.617 178.904 176.300 -0.021 0.000 1.136 497 R CA 1.641 57.743 56.100 0.003 0.000 0.959 497 R CB -0.187 30.107 30.300 -0.011 0.000 0.856 497 R HN 0.318 nan 8.270 nan 0.000 0.437 498 R N 0.321 120.794 120.500 -0.044 0.000 2.075 498 R HA -0.104 4.228 4.340 -0.013 0.000 0.232 498 R C 1.838 178.097 176.300 -0.068 0.000 1.126 498 R CA 1.432 57.502 56.100 -0.050 0.000 0.963 498 R CB 0.025 30.291 30.300 -0.057 0.000 0.858 498 R HN 0.060 nan 8.270 nan 0.000 0.435 499 K N 0.715 121.032 120.400 -0.139 0.000 2.026 499 K HA -0.126 4.187 4.320 -0.013 0.000 0.208 499 K C 2.111 178.642 176.600 -0.116 0.000 1.048 499 K CA 1.406 57.524 56.287 -0.282 0.000 0.929 499 K CB -0.358 31.752 32.500 -0.649 0.000 0.713 499 K HN 0.332 nan 8.250 nan 0.000 0.439 500 I N 0.904 121.460 120.570 -0.023 0.000 2.202 500 I HA -0.254 3.909 4.170 -0.013 0.000 0.242 500 I C 2.444 178.617 176.117 0.092 0.000 1.091 500 I CA 1.132 62.489 61.300 0.095 0.000 1.368 500 I CB -0.412 37.642 38.000 0.090 0.000 1.058 500 I HN 0.050 nan 8.210 nan 0.000 0.410 501 A N 0.103 122.950 122.820 0.045 0.000 1.908 501 A HA -0.219 4.093 4.320 -0.013 0.000 0.218 501 A C 2.476 180.099 177.584 0.065 0.000 1.181 501 A CA 2.366 54.428 52.037 0.041 0.000 0.627 501 A CB -0.743 18.260 19.000 0.006 0.000 0.818 501 A HN 0.401 nan 8.150 nan 0.000 0.445 502 S N -0.383 115.353 115.700 0.060 0.000 2.368 502 S HA 0.036 4.499 4.470 -0.013 0.000 0.224 502 S C 2.302 176.985 174.600 0.139 0.000 1.029 502 S CA 1.040 59.286 58.200 0.077 0.000 0.988 502 S CB -0.416 62.816 63.200 0.053 0.000 0.838 502 S HN 0.797 nan 8.310 nan 0.000 0.462 503 A N 1.466 124.412 122.820 0.210 0.000 1.902 503 A HA 0.016 4.328 4.320 -0.013 0.000 0.217 503 A C 2.091 179.876 177.584 0.335 0.000 1.181 503 A CA 1.081 53.323 52.037 0.342 0.000 0.623 503 A CB -0.699 18.543 19.000 0.404 0.000 0.818 503 A HN 0.445 nan 8.150 nan 0.000 0.443 504 L N -0.821 120.538 121.223 0.227 0.000 2.083 504 L HA -0.189 4.143 4.340 -0.013 0.000 0.209 504 L C 2.659 179.635 176.870 0.177 0.000 1.083 504 L CA 1.674 56.634 54.840 0.200 0.000 0.752 504 L CB -0.428 41.713 42.059 0.137 0.000 0.899 504 L HN 0.492 nan 8.230 nan 0.000 0.433 505 E N 0.481 120.763 120.200 0.136 0.000 2.051 505 E HA -0.283 4.059 4.350 -0.013 0.000 0.192 505 E C 2.066 178.705 176.600 0.064 0.000 0.991 505 E CA 1.652 58.116 56.400 0.107 0.000 0.799 505 E CB -0.197 29.553 29.700 0.083 0.000 0.748 505 E HN 0.237 nan 8.360 nan 0.000 0.449 506 M N -0.738 118.877 119.600 0.025 0.000 2.175 506 M HA -0.040 4.432 4.480 -0.013 0.000 0.264 506 M C 1.006 177.141 176.300 -0.275 0.000 1.063 506 M CA 1.511 56.725 55.300 -0.143 0.000 1.119 506 M CB -0.329 32.125 32.600 -0.242 0.000 1.377 506 M HN 0.187 nan 8.290 nan 0.000 0.415 507 Y N -0.178 120.166 120.300 0.073 0.000 2.462 507 Y HA 0.380 4.922 4.550 -0.013 0.000 0.293 507 Y C 2.037 177.981 175.900 0.074 0.000 1.195 507 Y CA 0.349 58.489 58.100 0.066 0.000 1.276 507 Y CB -1.078 37.421 38.460 0.064 0.000 1.082 507 Y HN 0.343 nan 8.280 nan 0.000 0.514 508 A N -0.265 122.641 122.820 0.143 0.000 2.019 508 A HA -0.156 4.157 4.320 -0.013 0.000 0.219 508 A C 2.020 179.667 177.584 0.104 0.000 1.164 508 A CA 1.924 54.047 52.037 0.143 0.000 0.644 508 A CB -0.825 18.262 19.000 0.145 0.000 0.805 508 A HN 0.385 nan 8.150 nan 0.000 0.449 509 T N -2.439 112.153 114.554 0.064 0.000 3.223 509 T HA 0.255 4.597 4.350 -0.013 0.000 0.259 509 T C 0.378 175.112 174.700 0.057 0.000 1.015 509 T CA -0.227 61.900 62.100 0.045 0.000 0.908 509 T CB -0.373 68.503 68.868 0.013 0.000 1.054 509 T HN 0.413 nan 8.240 nan 0.000 0.567 510 K N 2.150 122.615 120.400 0.108 0.000 2.451 510 K HA 0.104 4.417 4.320 -0.013 0.000 0.280 510 K C -0.543 176.112 176.600 0.091 0.000 1.020 510 K CA -0.243 56.129 56.287 0.142 0.000 1.008 510 K CB 0.380 33.022 32.500 0.237 0.000 0.917 510 K HN 0.067 nan 8.250 nan 0.000 0.478 511 R N 4.232 124.775 120.500 0.072 0.000 2.422 511 R HA 0.173 4.505 4.340 -0.013 0.000 0.307 511 R C -1.043 175.282 176.300 0.042 0.000 1.004 511 R CA -0.541 55.587 56.100 0.046 0.000 0.882 511 R CB 1.575 31.895 30.300 0.033 0.000 1.164 511 R HN 0.747 nan 8.270 nan 0.000 0.489 512 Q N 1.347 121.167 119.800 0.033 0.000 2.356 512 Q HA 0.502 4.834 4.340 -0.013 0.000 0.270 512 Q C -0.826 175.178 176.000 0.006 0.000 1.058 512 Q CA -0.509 55.307 55.803 0.022 0.000 0.802 512 Q CB 2.160 30.912 28.738 0.023 0.000 1.303 512 Q HN 0.656 nan 8.270 nan 0.000 0.444 513 T N 0.341 114.896 114.554 0.001 0.000 2.942 513 T HA 0.727 5.069 4.350 -0.013 0.000 0.289 513 T C -0.427 174.264 174.700 -0.014 0.000 1.044 513 T CA -1.015 61.080 62.100 -0.007 0.000 1.023 513 T CB 1.638 70.503 68.868 -0.005 0.000 1.123 513 T HN 0.440 nan 8.240 nan 0.000 0.512 514 R N 0.528 121.017 120.500 -0.019 0.000 2.892 514 R HA 0.615 4.948 4.340 -0.013 0.000 0.265 514 R C -2.706 173.582 176.300 -0.020 0.000 1.025 514 R CA -1.996 54.089 56.100 -0.025 0.000 0.982 514 R CB 0.233 30.513 30.300 -0.032 0.000 1.185 514 R HN 0.573 nan 8.270 nan 0.000 0.484 515 P HA 0.124 nan 4.420 nan 0.000 0.269 515 P C -0.809 176.480 177.300 -0.018 0.000 1.209 515 P CA -0.121 62.968 63.100 -0.018 0.000 0.776 515 P CB 0.443 32.133 31.700 -0.018 0.000 0.876 516 A N 3.090 125.899 122.820 -0.017 0.000 2.477 516 A HA 0.469 4.782 4.320 -0.013 0.000 0.246 516 A C 0.299 177.867 177.584 -0.026 0.000 1.078 516 A CA 0.369 52.395 52.037 -0.019 0.000 0.770 516 A CB -0.320 18.669 19.000 -0.017 0.000 1.011 516 A HN 0.666 nan 8.150 nan 0.000 0.494 517 K N 1.178 121.558 120.400 -0.033 0.000 2.660 517 K HA 0.306 4.618 4.320 -0.013 0.000 0.285 517 K C -0.389 176.166 176.600 -0.074 0.000 0.997 517 K CA -0.879 55.373 56.287 -0.058 0.000 0.861 517 K CB 0.917 33.388 32.500 -0.047 0.000 1.469 517 K HN 0.316 nan 8.250 nan 0.000 0.395 518 K N 0.083 120.391 120.400 -0.153 0.000 2.057 518 K HA -0.101 4.211 4.320 -0.013 0.000 0.206 518 K C -0.031 176.523 176.600 -0.076 0.000 1.050 518 K CA 2.075 58.273 56.287 -0.149 0.000 0.935 518 K CB -0.325 32.004 32.500 -0.285 0.000 0.715 518 K HN 0.822 nan 8.250 nan 0.000 0.439 519 H N -4.116 114.969 119.070 0.026 0.000 2.969 519 H HA 0.395 4.943 4.556 -0.012 0.000 0.304 519 H C -0.333 175.049 175.328 0.091 0.000 1.400 519 H CA -0.729 55.347 56.048 0.047 0.000 1.182 519 H CB 0.335 30.116 29.762 0.032 0.000 1.865 519 H HN 0.056 nan 8.280 nan 0.000 0.512 520 G N -0.385 108.620 108.800 0.341 0.000 2.563 520 G HA2 0.278 4.230 3.960 -0.013 0.000 0.283 520 G HA3 0.278 4.230 3.960 -0.013 0.000 0.283 520 G C -0.573 174.580 174.900 0.422 0.000 1.309 520 G CA -0.959 44.369 45.100 0.380 0.000 1.022 520 G HN 0.684 nan 8.290 nan 0.000 0.501 521 N N 0.131 119.028 118.700 0.329 0.000 2.955 521 N HA 0.140 4.873 4.740 -0.013 0.000 0.242 521 N C -0.864 174.555 175.510 -0.153 0.000 1.123 521 N CA -0.312 52.820 53.050 0.136 0.000 0.949 521 N CB 0.807 39.358 38.487 0.106 0.000 1.214 521 N HN 0.381 nan 8.380 nan 0.000 0.504 522 F N 2.633 122.255 119.950 -0.546 0.000 2.602 522 F HA 0.122 4.641 4.527 -0.013 0.000 0.385 522 F C -1.513 173.983 175.800 -0.506 0.000 1.063 522 F CA -1.043 56.370 58.000 -0.979 0.000 1.233 522 F CB 0.560 39.181 39.000 -0.631 0.000 1.067 522 F HN 0.267 nan 8.300 nan 0.000 0.564 523 P HA 0.032 nan 4.420 nan 0.000 0.266 523 P C -0.709 176.172 177.300 -0.700 0.000 1.195 523 P CA -0.262 62.412 63.100 -0.711 0.000 0.768 523 P CB 0.485 31.811 31.700 -0.623 0.000 0.838 524 C N 0.000 119.049 119.300 -0.418 0.000 2.653 524 C HA 0.000 4.452 4.460 -0.013 0.000 0.325 524 C CA 0.000 58.828 59.018 -0.316 0.000 1.963 524 C CB 0.000 27.629 27.740 -0.185 0.000 2.134 524 C HN 0.000 nan 8.230 nan 0.000 0.568