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 3fd0_1_B DATA FIRST_RESID 2 DATA SEQUENCE TEIQTIRKKV EQQITSLQNE TDEIAEFNQA KVLDAFQENK VSDFHFNPST DATA SEQUENCE GYGYDDEGRD TLERVYASVF KTEAALVRPQ IISGTHAIST VLFGILRPGD DATA SEQUENCE ELLYITGEPY DTLEEIVGIR SEGQGSLKDF QIGYDAVPLL PNGEIDYPAV DATA SEQUENCE SKKISANTKX IGIQRSRGYA DRPSFTIEKI KEXVTFVKNI NPNIIVFVDN DATA SEQUENCE CYGEFVERIE PTEVGADIIA GSLIXNPGGG LAKTGGYIAG RNTLVDLCGY DATA SEQUENCE RLTTPGIGRE AGASLYSLLE XYQGFFLAPH VTAQAIKGAR FTAAXLAEFG DATA SEQUENCE VEADPLWDAK RTDLIQSVSF HSKDKXIAFA QAIQAASPVN AHVLPIGAYX DATA SEQUENCE PGYEDDVIXA AGTFIQGASL ELTADGPIRE PYQLYVQGGL TYEHVKIAVT DATA SEQUENCE RAIENSL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.719 174.700 0.031 0.000 1.109 2 T CA 0.000 62.114 62.100 0.024 0.000 1.349 2 T CB 0.000 68.885 68.868 0.028 0.000 0.612 3 E N 0.601 120.826 120.200 0.041 0.000 1.999 3 E HA 0.104 4.454 4.350 -0.000 0.000 0.194 3 E C 2.006 178.653 176.600 0.079 0.000 0.995 3 E CA 1.886 58.318 56.400 0.054 0.000 0.825 3 E CB -0.428 29.314 29.700 0.069 0.000 0.777 3 E HN 0.524 nan 8.360 nan 0.000 0.459 4 I N 0.063 120.700 120.570 0.112 0.000 2.567 4 I HA -0.259 3.911 4.170 -0.000 0.000 0.257 4 I C 2.428 178.618 176.117 0.122 0.000 1.184 4 I CA 1.646 63.047 61.300 0.168 0.000 1.451 4 I CB -0.368 37.721 38.000 0.149 0.000 1.089 4 I HN 0.356 nan 8.210 nan 0.000 0.441 5 Q N -0.317 119.531 119.800 0.079 0.000 2.230 5 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 5 Q C 1.999 178.027 176.000 0.048 0.000 0.963 5 Q CA 1.953 57.793 55.803 0.062 0.000 0.866 5 Q CB -1.421 27.342 28.738 0.041 0.000 0.931 5 Q HN 0.571 nan 8.270 nan 0.000 0.452 6 T N 0.717 115.293 114.554 0.037 0.000 2.812 6 T HA 0.009 4.359 4.350 -0.000 0.000 0.264 6 T C 2.000 176.700 174.700 0.001 0.000 1.042 6 T CA 1.187 63.294 62.100 0.013 0.000 1.140 6 T CB -0.241 68.628 68.868 0.002 0.000 0.870 6 T HN 0.550 nan 8.240 nan 0.000 0.445 7 I N 0.713 121.288 120.570 0.009 0.000 2.286 7 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 7 I C 2.774 178.887 176.117 -0.007 0.000 1.115 7 I CA 1.274 62.559 61.300 -0.025 0.000 1.392 7 I CB -0.287 37.706 38.000 -0.012 0.000 1.065 7 I HN 0.097 nan 8.210 nan 0.000 0.418 8 R N 0.229 120.759 120.500 0.051 0.000 2.075 8 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 8 R C 2.572 178.905 176.300 0.054 0.000 1.126 8 R CA 1.234 57.383 56.100 0.080 0.000 0.963 8 R CB -0.299 30.096 30.300 0.157 0.000 0.858 8 R HN 0.109 nan 8.270 nan 0.000 0.435 9 K N 1.429 121.848 120.400 0.032 0.000 2.057 9 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 9 K C 1.933 178.528 176.600 -0.007 0.000 1.049 9 K CA 1.765 58.063 56.287 0.018 0.000 0.931 9 K CB -0.139 32.367 32.500 0.011 0.000 0.714 9 K HN 0.274 nan 8.250 nan 0.000 0.440 10 K N -0.173 120.209 120.400 -0.031 0.000 1.984 10 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 10 K C 2.034 178.572 176.600 -0.103 0.000 1.046 10 K CA 1.849 58.097 56.287 -0.065 0.000 0.934 10 K CB -0.373 32.078 32.500 -0.082 0.000 0.717 10 K HN 0.185 nan 8.250 nan 0.000 0.438 11 V N 1.979 121.819 119.914 -0.124 0.000 2.407 11 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 11 V C 2.076 178.081 176.094 -0.148 0.000 1.055 11 V CA 1.905 64.082 62.300 -0.205 0.000 1.049 11 V CB -0.451 31.229 31.823 -0.240 0.000 0.662 11 V HN 0.399 nan 8.190 nan 0.000 0.455 12 E N -0.395 119.793 120.200 -0.019 0.000 2.106 12 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 12 E C 2.347 178.959 176.600 0.019 0.000 0.984 12 E CA 1.325 57.767 56.400 0.069 0.000 0.806 12 E CB -0.148 29.633 29.700 0.136 0.000 0.750 12 E HN 0.559 nan 8.360 nan 0.000 0.458 13 Q N 0.919 120.709 119.800 -0.017 0.000 2.119 13 Q HA -0.223 4.117 4.340 -0.000 0.000 0.201 13 Q C 2.108 178.078 176.000 -0.049 0.000 0.972 13 Q CA 2.039 57.831 55.803 -0.019 0.000 0.847 13 Q CB -0.198 28.527 28.738 -0.022 0.000 0.903 13 Q HN 0.535 nan 8.270 nan 0.000 0.433 14 Q N 0.154 119.878 119.800 -0.128 0.000 2.124 14 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 14 Q C 2.025 177.881 176.000 -0.239 0.000 0.977 14 Q CA 2.057 57.724 55.803 -0.227 0.000 0.850 14 Q CB -0.389 28.101 28.738 -0.414 0.000 0.901 14 Q HN 0.840 nan 8.270 nan 0.000 0.429 15 I N -2.638 117.807 120.570 -0.209 0.000 3.793 15 I HA 0.138 4.308 4.170 -0.000 0.000 0.315 15 I C 1.209 177.379 176.117 0.089 0.000 1.275 15 I CA 0.244 61.519 61.300 -0.041 0.000 1.214 15 I CB -0.015 37.968 38.000 -0.028 0.000 1.018 15 I HN -0.061 nan 8.210 nan 0.000 0.439 16 T N 0.738 115.327 114.554 0.057 0.000 2.759 16 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 16 T C 2.010 176.753 174.700 0.072 0.000 1.042 16 T CA 2.129 64.271 62.100 0.070 0.000 1.140 16 T CB -0.151 68.748 68.868 0.053 0.000 0.864 16 T HN 0.519 nan 8.240 nan 0.000 0.455 17 S N 0.344 116.094 115.700 0.084 0.000 2.368 17 S HA 0.056 4.526 4.470 -0.000 0.000 0.224 17 S C 1.966 176.611 174.600 0.075 0.000 1.029 17 S CA 0.765 59.010 58.200 0.076 0.000 0.988 17 S CB -0.357 62.894 63.200 0.085 0.000 0.838 17 S HN 0.407 nan 8.310 nan 0.000 0.462 18 L N 1.138 122.429 121.223 0.114 0.000 2.093 18 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 18 L C 2.884 179.783 176.870 0.048 0.000 1.085 18 L CA 0.883 55.779 54.840 0.092 0.000 0.755 18 L CB -0.502 41.650 42.059 0.155 0.000 0.904 18 L HN 0.317 nan 8.230 nan 0.000 0.435 19 Q N 0.012 119.842 119.800 0.050 0.000 2.084 19 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 19 Q C 1.956 177.946 176.000 -0.016 0.000 0.978 19 Q CA 1.310 57.108 55.803 -0.009 0.000 0.844 19 Q CB -0.564 28.174 28.738 0.001 0.000 0.898 19 Q HN 0.518 nan 8.270 nan 0.000 0.426 20 N N 1.056 119.763 118.700 0.012 0.000 2.166 20 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 20 N C 1.645 177.155 175.510 -0.001 0.000 1.019 20 N CA 1.078 54.134 53.050 0.009 0.000 0.856 20 N CB -0.226 38.274 38.487 0.021 0.000 0.993 20 N HN 0.458 nan 8.380 nan 0.000 0.426 21 E N 0.156 120.357 120.200 0.001 0.000 2.110 21 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 21 E C 1.141 177.728 176.600 -0.021 0.000 0.988 21 E CA 1.224 57.619 56.400 -0.009 0.000 0.804 21 E CB 0.056 29.753 29.700 -0.006 0.000 0.745 21 E HN 0.217 nan 8.360 nan 0.000 0.458 22 T N 1.109 115.645 114.554 -0.029 0.000 2.788 22 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 22 T C 1.109 175.779 174.700 -0.050 0.000 1.044 22 T CA 1.379 63.451 62.100 -0.047 0.000 1.139 22 T CB -0.235 68.589 68.868 -0.075 0.000 0.867 22 T HN 0.205 nan 8.240 nan 0.000 0.454 23 D N 0.696 121.069 120.400 -0.045 0.000 2.183 23 D HA -0.038 4.602 4.640 -0.000 0.000 0.203 23 D C 2.098 178.391 176.300 -0.012 0.000 0.969 23 D CA 0.697 54.675 54.000 -0.037 0.000 0.842 23 D CB -0.199 40.586 40.800 -0.024 0.000 0.957 23 D HN 0.499 nan 8.370 nan 0.000 0.484 24 E N 0.281 120.479 120.200 -0.004 0.000 2.072 24 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 24 E C 2.210 178.831 176.600 0.035 0.000 0.985 24 E CA 0.462 56.871 56.400 0.015 0.000 0.801 24 E CB 0.028 29.731 29.700 0.005 0.000 0.750 24 E HN 0.215 nan 8.360 nan 0.000 0.452 25 I N 0.893 121.467 120.570 0.008 0.000 2.226 25 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 25 I C 2.547 178.700 176.117 0.061 0.000 1.100 25 I CA 1.006 62.318 61.300 0.021 0.000 1.374 25 I CB -0.282 37.710 38.000 -0.013 0.000 1.057 25 I HN 0.154 nan 8.210 nan 0.000 0.413 26 A N 0.193 123.015 122.820 0.003 0.000 1.933 26 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 26 A C 2.319 179.876 177.584 -0.045 0.000 1.175 26 A CA 1.992 54.004 52.037 -0.041 0.000 0.628 26 A CB -0.614 18.339 19.000 -0.078 0.000 0.814 26 A HN 0.516 nan 8.150 nan 0.000 0.444 27 E N -1.421 118.775 120.200 -0.005 0.000 2.106 27 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 27 E C 1.750 178.342 176.600 -0.013 0.000 0.984 27 E CA 1.100 57.486 56.400 -0.023 0.000 0.806 27 E CB -0.256 29.444 29.700 0.000 0.000 0.750 27 E HN 0.595 nan 8.360 nan 0.000 0.458 28 F N 1.897 121.800 119.950 -0.078 0.000 2.102 28 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 28 F C 1.889 177.633 175.800 -0.094 0.000 1.105 28 F CA 1.689 59.649 58.000 -0.067 0.000 1.239 28 F CB -0.163 38.813 39.000 -0.041 0.000 0.991 28 F HN 0.042 nan 8.300 nan 0.000 0.474 29 N N 0.255 119.012 118.700 0.095 0.000 2.216 29 N HA -0.170 4.570 4.740 -0.000 0.000 0.183 29 N C 1.783 177.088 175.510 -0.342 0.000 1.017 29 N CA 1.182 54.194 53.050 -0.063 0.000 0.861 29 N CB -0.583 37.912 38.487 0.012 0.000 0.986 29 N HN 0.406 nan 8.380 nan 0.000 0.428 30 Q N 1.106 120.705 119.800 -0.334 0.000 2.084 30 Q HA 0.042 4.382 4.340 -0.000 0.000 0.202 30 Q C 1.821 177.610 176.000 -0.351 0.000 0.978 30 Q CA 1.825 57.369 55.803 -0.431 0.000 0.844 30 Q CB -0.411 28.111 28.738 -0.361 0.000 0.898 30 Q HN 0.315 nan 8.270 nan 0.000 0.426 31 A N 0.594 123.243 122.820 -0.286 0.000 1.933 31 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 31 A C 2.066 179.496 177.584 -0.256 0.000 1.175 31 A CA 1.748 53.636 52.037 -0.249 0.000 0.628 31 A CB -0.659 18.179 19.000 -0.270 0.000 0.814 31 A HN 0.451 nan 8.150 nan 0.000 0.444 32 K N -0.300 119.896 120.400 -0.339 0.000 2.057 32 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 32 K C 1.704 178.210 176.600 -0.156 0.000 1.049 32 K CA 1.721 57.847 56.287 -0.268 0.000 0.931 32 K CB -0.236 32.107 32.500 -0.263 0.000 0.714 32 K HN 0.216 nan 8.250 nan 0.000 0.440 33 V N 1.394 121.174 119.914 -0.223 0.000 2.453 33 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 33 V C 2.213 178.369 176.094 0.102 0.000 1.048 33 V CA 1.226 63.442 62.300 -0.141 0.000 1.049 33 V CB -0.349 31.199 31.823 -0.459 0.000 0.672 33 V HN 0.346 nan 8.190 nan 0.000 0.457 34 L N 0.511 121.729 121.223 -0.009 0.000 2.046 34 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 34 L C 2.039 178.983 176.870 0.125 0.000 1.077 34 L CA 2.049 56.939 54.840 0.084 0.000 0.747 34 L CB -0.845 41.235 42.059 0.035 0.000 0.896 34 L HN 0.284 nan 8.230 nan 0.000 0.432 35 D N -0.211 120.217 120.400 0.047 0.000 2.178 35 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 35 D C 2.185 178.548 176.300 0.105 0.000 0.980 35 D CA 1.382 55.410 54.000 0.047 0.000 0.842 35 D CB -0.125 40.664 40.800 -0.018 0.000 0.948 35 D HN 0.509 nan 8.370 nan 0.000 0.472 36 A N 0.064 122.974 122.820 0.150 0.000 1.930 36 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 36 A C 1.962 179.684 177.584 0.231 0.000 1.175 36 A CA 0.715 52.858 52.037 0.177 0.000 0.627 36 A CB -0.809 18.303 19.000 0.187 0.000 0.815 36 A HN 0.093 nan 8.150 nan 0.000 0.443 37 F N 0.399 120.419 119.950 0.118 0.000 2.134 37 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 37 F C 2.749 178.595 175.800 0.076 0.000 1.097 37 F CA 1.903 59.982 58.000 0.132 0.000 1.264 37 F CB -0.551 38.531 39.000 0.136 0.000 1.001 37 F HN 0.310 nan 8.300 nan 0.000 0.479 38 Q N -0.228 119.724 119.800 0.253 0.000 2.083 38 Q HA -0.209 4.131 4.340 -0.000 0.000 0.198 38 Q C 2.136 178.193 176.000 0.096 0.000 0.969 38 Q CA 1.585 57.474 55.803 0.143 0.000 0.838 38 Q CB -0.405 28.394 28.738 0.103 0.000 0.900 38 Q HN 0.607 nan 8.270 nan 0.000 0.436 39 E N 0.231 120.484 120.200 0.088 0.000 2.347 39 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 39 E C 0.974 177.604 176.600 0.049 0.000 1.008 39 E CA 0.750 57.187 56.400 0.061 0.000 0.852 39 E CB 0.067 29.799 29.700 0.054 0.000 0.783 39 E HN 0.213 nan 8.360 nan 0.000 0.505 40 N N 0.807 119.534 118.700 0.045 0.000 2.236 40 N HA 0.028 4.768 4.740 -0.000 0.000 0.196 40 N C -0.546 174.963 175.510 -0.002 0.000 1.114 40 N CA 0.087 53.138 53.050 0.003 0.000 0.859 40 N CB 0.620 39.084 38.487 -0.038 0.000 0.982 40 N HN 0.025 nan 8.380 nan 0.000 0.493 41 K N 0.336 120.765 120.400 0.049 0.000 3.148 41 K HA -0.121 4.199 4.320 -0.000 0.000 0.267 41 K C -0.531 176.128 176.600 0.098 0.000 0.996 41 K CA 0.194 56.529 56.287 0.081 0.000 0.737 41 K CB -2.411 30.148 32.500 0.099 0.000 1.308 41 K HN 0.006 nan 8.250 nan 0.000 0.470 42 V N 1.361 121.308 119.914 0.056 0.000 2.599 42 V HA 0.007 4.127 4.120 -0.000 0.000 0.300 42 V C 1.062 177.168 176.094 0.021 0.000 1.034 42 V CA 0.418 62.737 62.300 0.031 0.000 1.115 42 V CB 1.203 33.048 31.823 0.037 0.000 0.934 42 V HN 0.446 nan 8.190 nan 0.000 0.485 43 S N 2.200 117.848 115.700 -0.087 0.000 2.667 43 S HA 0.327 4.797 4.470 -0.000 0.000 0.292 43 S C 0.867 174.996 174.600 -0.784 0.000 1.126 43 S CA -0.463 57.513 58.200 -0.374 0.000 0.881 43 S CB 1.706 64.681 63.200 -0.374 0.000 1.132 43 S HN 0.909 nan 8.310 nan 0.000 0.492 44 D N 0.857 120.934 120.400 -0.539 0.000 2.219 44 D HA -0.161 4.479 4.640 -0.000 0.000 0.205 44 D C 1.530 177.459 176.300 -0.618 0.000 0.970 44 D CA 1.043 54.667 54.000 -0.628 0.000 0.851 44 D CB -0.341 40.371 40.800 -0.146 0.000 0.943 44 D HN 0.603 nan 8.370 nan 0.000 0.488 45 F N 0.859 120.511 119.950 -0.498 0.000 2.546 45 F HA 0.096 4.623 4.527 -0.000 0.000 0.298 45 F C 1.646 177.207 175.800 -0.397 0.000 1.120 45 F CA 0.384 58.158 58.000 -0.376 0.000 1.456 45 F CB -1.096 37.714 39.000 -0.317 0.000 1.088 45 F HN -0.081 nan 8.300 nan 0.000 0.572 46 H N -1.050 117.364 119.070 -1.094 0.000 2.563 46 H HA 0.033 4.589 4.556 -0.000 0.000 0.272 46 H C 0.622 175.702 175.328 -0.414 0.000 1.005 46 H CA 0.636 56.187 56.048 -0.828 0.000 1.171 46 H CB -0.148 29.047 29.762 -0.944 0.000 1.351 46 H HN 0.307 nan 8.280 nan 0.000 0.602 47 F N -0.283 119.578 119.950 -0.149 0.000 2.749 47 F HA 0.103 4.630 4.527 -0.000 0.000 0.300 47 F C 0.664 176.495 175.800 0.051 0.000 1.103 47 F CA -0.724 57.254 58.000 -0.038 0.000 1.342 47 F CB -0.445 38.523 39.000 -0.054 0.000 1.098 47 F HN -0.036 nan 8.300 nan 0.000 0.586 48 N N 2.886 121.687 118.700 0.167 0.000 2.458 48 N HA 0.090 4.830 4.740 -0.000 0.000 0.258 48 N C -2.453 173.130 175.510 0.122 0.000 1.219 48 N CA -1.017 52.123 53.050 0.150 0.000 0.902 48 N CB 0.133 38.698 38.487 0.130 0.000 1.076 48 N HN -0.038 nan 8.380 nan 0.000 0.455 49 P HA 0.128 nan 4.420 nan 0.000 0.275 49 P C -0.428 176.854 177.300 -0.030 0.000 1.228 49 P CA -0.327 62.751 63.100 -0.037 0.000 0.786 49 P CB 0.695 32.273 31.700 -0.203 0.000 0.927 50 S N 0.214 115.878 115.700 -0.059 0.000 2.568 50 S HA 0.819 5.289 4.470 -0.000 0.000 0.302 50 S C -0.140 174.404 174.600 -0.093 0.000 1.082 50 S CA -0.426 57.751 58.200 -0.039 0.000 1.009 50 S CB 1.254 64.455 63.200 0.002 0.000 1.069 50 S HN 0.543 nan 8.310 nan 0.000 0.500 51 T N -1.278 113.232 114.554 -0.073 0.000 2.807 51 T HA 0.850 5.200 4.350 -0.000 0.000 0.277 51 T C 1.086 175.721 174.700 -0.108 0.000 1.006 51 T CA -0.061 61.981 62.100 -0.097 0.000 1.006 51 T CB 0.566 69.385 68.868 -0.082 0.000 1.274 51 T HN 2.082 nan 8.240 nan 0.000 0.569 52 G N 0.539 109.246 108.800 -0.155 0.000 2.651 52 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.315 52 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.315 52 G C 0.522 175.252 174.900 -0.284 0.000 1.258 52 G CA 1.014 45.949 45.100 -0.275 0.000 1.002 52 G HN 0.896 nan 8.290 nan 0.000 0.551 53 Y N 1.792 121.969 120.300 -0.206 0.000 2.333 53 Y HA 0.222 4.772 4.550 -0.000 0.000 0.290 53 Y C 2.814 178.452 175.900 -0.437 0.000 1.144 53 Y CA 1.904 59.741 58.100 -0.439 0.000 1.228 53 Y CB -0.650 37.307 38.460 -0.838 0.000 0.985 53 Y HN 1.876 nan 8.280 nan 0.000 0.542 54 G N -1.446 107.289 108.800 -0.108 0.000 2.160 54 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.251 54 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.251 54 G C -0.401 174.508 174.900 0.015 0.000 1.008 54 G CA -0.180 44.889 45.100 -0.052 0.000 0.724 54 G HN 0.259 nan 8.290 nan 0.000 0.514 55 Y N 0.835 121.200 120.300 0.107 0.000 2.526 55 Y HA 0.358 4.908 4.550 -0.000 0.000 0.330 55 Y C 1.323 177.256 175.900 0.055 0.000 1.156 55 Y CA -0.122 58.018 58.100 0.067 0.000 1.419 55 Y CB 0.566 39.059 38.460 0.056 0.000 1.250 55 Y HN 0.343 nan 8.280 nan 0.000 0.540 56 D N 0.641 121.172 120.400 0.219 0.000 2.800 56 D HA -0.214 4.426 4.640 -0.000 0.000 0.232 56 D C -0.748 175.627 176.300 0.126 0.000 1.137 56 D CA 0.718 54.801 54.000 0.138 0.000 0.718 56 D CB -0.954 39.916 40.800 0.117 0.000 1.084 56 D HN 0.578 nan 8.370 nan 0.000 0.432 57 D N 0.926 121.396 120.400 0.116 0.000 2.402 57 D HA 0.043 4.683 4.640 -0.000 0.000 0.235 57 D C 1.305 177.674 176.300 0.116 0.000 1.226 57 D CA -0.007 54.056 54.000 0.106 0.000 0.918 57 D CB 0.675 41.520 40.800 0.074 0.000 1.043 57 D HN -0.010 nan 8.370 nan 0.000 0.506 58 E N 2.330 122.627 120.200 0.163 0.000 2.204 58 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 58 E C 1.780 178.498 176.600 0.197 0.000 0.989 58 E CA 0.512 57.031 56.400 0.198 0.000 0.824 58 E CB 0.063 29.948 29.700 0.308 0.000 0.756 58 E HN 0.704 nan 8.360 nan 0.000 0.477 59 G N 1.207 110.135 108.800 0.213 0.000 2.404 59 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.215 59 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.215 59 G C 1.685 176.699 174.900 0.190 0.000 1.174 59 G CA 0.744 45.979 45.100 0.225 0.000 0.780 59 G HN 0.211 nan 8.290 nan 0.000 0.537 60 R N 0.405 120.970 120.500 0.108 0.000 2.073 60 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 60 R C 1.934 178.214 176.300 -0.032 0.000 1.134 60 R CA 1.813 57.926 56.100 0.023 0.000 0.952 60 R CB -0.340 29.967 30.300 0.011 0.000 0.850 60 R HN 0.180 nan 8.270 nan 0.000 0.433 61 D N -0.296 120.103 120.400 -0.003 0.000 2.144 61 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 61 D C 1.753 178.015 176.300 -0.064 0.000 0.978 61 D CA 1.588 55.573 54.000 -0.026 0.000 0.833 61 D CB -0.373 40.433 40.800 0.010 0.000 0.961 61 D HN 0.255 nan 8.370 nan 0.000 0.470 62 T N 1.256 115.759 114.554 -0.085 0.000 2.777 62 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 62 T C 1.907 176.505 174.700 -0.171 0.000 1.040 62 T CA 0.436 62.429 62.100 -0.178 0.000 1.141 62 T CB -0.285 68.288 68.868 -0.491 0.000 0.868 62 T HN 0.035 nan 8.240 nan 0.000 0.444 63 L N 1.578 122.668 121.223 -0.221 0.000 2.042 63 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 63 L C 2.227 178.919 176.870 -0.297 0.000 1.076 63 L CA 1.831 56.352 54.840 -0.532 0.000 0.749 63 L CB -0.597 41.002 42.059 -0.766 0.000 0.893 63 L HN 0.271 nan 8.230 nan 0.000 0.432 64 E N -0.786 119.283 120.200 -0.218 0.000 2.106 64 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 64 E C 2.228 178.806 176.600 -0.037 0.000 0.984 64 E CA 1.014 57.324 56.400 -0.149 0.000 0.806 64 E CB -0.127 29.493 29.700 -0.134 0.000 0.750 64 E HN 0.532 nan 8.360 nan 0.000 0.458 65 R N 0.479 120.950 120.500 -0.048 0.000 2.115 65 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 65 R C 2.412 178.728 176.300 0.026 0.000 1.111 65 R CA 0.858 56.955 56.100 -0.006 0.000 0.976 65 R CB -0.258 30.027 30.300 -0.025 0.000 0.870 65 R HN 0.054 nan 8.270 nan 0.000 0.445 66 V N 0.195 120.101 119.914 -0.013 0.000 2.358 66 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 66 V C 1.834 178.032 176.094 0.172 0.000 1.047 66 V CA 1.593 63.911 62.300 0.029 0.000 1.035 66 V CB -0.585 31.154 31.823 -0.141 0.000 0.658 66 V HN 0.202 nan 8.190 nan 0.000 0.452 67 Y N 0.786 121.044 120.300 -0.068 0.000 2.128 67 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 67 Y C 2.545 178.590 175.900 0.243 0.000 1.154 67 Y CA 1.547 59.654 58.100 0.011 0.000 1.149 67 Y CB -0.920 37.438 38.460 -0.171 0.000 0.976 67 Y HN 0.188 nan 8.280 nan 0.000 0.505 68 A N -1.098 121.897 122.820 0.291 0.000 1.933 68 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 68 A C 2.450 180.155 177.584 0.202 0.000 1.175 68 A CA 2.049 54.229 52.037 0.238 0.000 0.628 68 A CB -1.003 18.078 19.000 0.136 0.000 0.814 68 A HN 0.410 nan 8.150 nan 0.000 0.444 69 S N -0.520 115.273 115.700 0.154 0.000 2.356 69 S HA -0.124 4.346 4.470 -0.000 0.000 0.223 69 S C 1.903 176.561 174.600 0.098 0.000 1.032 69 S CA 1.434 59.701 58.200 0.113 0.000 1.005 69 S CB -0.445 62.811 63.200 0.094 0.000 0.867 69 S HN 0.349 nan 8.310 nan 0.000 0.449 70 V N 0.736 120.707 119.914 0.094 0.000 2.343 70 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 70 V C 1.707 177.709 176.094 -0.153 0.000 1.051 70 V CA 1.589 63.858 62.300 -0.051 0.000 1.036 70 V CB -0.711 31.044 31.823 -0.114 0.000 0.654 70 V HN 0.436 nan 8.190 nan 0.000 0.451 71 F N 0.128 120.139 119.950 0.102 0.000 2.811 71 F HA 0.183 4.710 4.527 -0.000 0.000 0.301 71 F C 1.218 177.063 175.800 0.075 0.000 1.151 71 F CA 0.005 58.050 58.000 0.075 0.000 1.412 71 F CB -0.118 38.934 39.000 0.088 0.000 1.113 71 F HN 0.040 nan 8.300 nan 0.000 0.579 72 K N 0.754 121.274 120.400 0.200 0.000 3.125 72 K HA -0.174 4.146 4.320 -0.000 0.000 0.268 72 K C 0.128 176.815 176.600 0.144 0.000 1.078 72 K CA 0.941 57.315 56.287 0.144 0.000 0.775 72 K CB -2.737 29.835 32.500 0.119 0.000 1.253 72 K HN 0.491 nan 8.250 nan 0.000 0.486 73 T N -4.163 110.489 114.554 0.164 0.000 2.940 73 T HA 0.505 4.855 4.350 -0.000 0.000 0.288 73 T C 1.271 176.031 174.700 0.100 0.000 1.045 73 T CA -0.877 61.300 62.100 0.129 0.000 1.018 73 T CB 2.097 71.050 68.868 0.141 0.000 1.151 73 T HN 0.102 nan 8.240 nan 0.000 0.529 74 E N 0.221 120.465 120.200 0.074 0.000 2.107 74 E HA 0.253 4.603 4.350 -0.000 0.000 0.191 74 E C 0.812 177.442 176.600 0.050 0.000 0.982 74 E CA 0.795 57.227 56.400 0.055 0.000 0.809 74 E CB 0.097 29.821 29.700 0.040 0.000 0.756 74 E HN 0.795 nan 8.360 nan 0.000 0.459 75 A N -0.043 122.808 122.820 0.051 0.000 2.594 75 A HA 0.805 5.125 4.320 -0.000 0.000 0.291 75 A C -1.489 176.123 177.584 0.047 0.000 1.105 75 A CA -0.170 51.888 52.037 0.035 0.000 0.694 75 A CB 1.871 20.874 19.000 0.005 0.000 1.291 75 A HN 0.107 nan 8.150 nan 0.000 0.410 76 A N -0.417 122.418 122.820 0.026 0.000 2.609 76 A HA 0.795 5.115 4.320 -0.000 0.000 0.291 76 A C -2.221 175.333 177.584 -0.050 0.000 1.096 76 A CA -0.413 51.636 52.037 0.020 0.000 0.684 76 A CB 1.447 20.501 19.000 0.090 0.000 1.282 76 A HN 1.638 nan 8.150 nan 0.000 0.412 77 L N 0.905 122.082 121.223 -0.077 0.000 2.441 77 L HA 0.709 5.049 4.340 -0.000 0.000 0.270 77 L C -1.173 175.594 176.870 -0.171 0.000 0.973 77 L CA -0.478 54.288 54.840 -0.123 0.000 0.842 77 L CB 1.502 43.493 42.059 -0.113 0.000 1.239 77 L HN 1.025 nan 8.230 nan 0.000 0.406 78 V N 6.618 126.382 119.914 -0.250 0.000 2.614 78 V HA 0.706 4.825 4.120 -0.000 0.000 0.281 78 V C -1.256 174.677 176.094 -0.268 0.000 1.031 78 V CA -0.211 61.877 62.300 -0.353 0.000 0.899 78 V CB 1.165 32.477 31.823 -0.851 0.000 1.037 78 V HN 0.834 nan 8.190 nan 0.000 0.456 79 R N 5.750 126.150 120.500 -0.167 0.000 2.739 79 R HA 0.543 4.883 4.340 -0.000 0.000 0.271 79 R C -2.561 173.708 176.300 -0.053 0.000 1.010 79 R CA -1.624 54.414 56.100 -0.103 0.000 0.897 79 R CB 1.794 32.047 30.300 -0.078 0.000 1.236 79 R HN 0.290 nan 8.270 nan 0.000 0.466 80 P HA -0.038 nan 4.420 nan 0.000 0.231 80 P C 0.512 177.826 177.300 0.024 0.000 1.168 80 P CA 0.887 63.991 63.100 0.007 0.000 0.779 80 P CB 0.445 32.153 31.700 0.013 0.000 0.844 81 Q N -0.211 119.596 119.800 0.013 0.000 2.439 81 Q HA 0.034 4.374 4.340 -0.000 0.000 0.211 81 Q C 0.833 176.896 176.000 0.104 0.000 0.978 81 Q CA 0.726 56.552 55.803 0.039 0.000 0.897 81 Q CB -0.595 28.151 28.738 0.012 0.000 0.956 81 Q HN 0.354 nan 8.270 nan 0.000 0.483 82 I N 1.238 121.847 120.570 0.065 0.000 2.307 82 I HA 0.112 4.282 4.170 -0.000 0.000 0.289 82 I C 0.933 177.164 176.117 0.189 0.000 1.021 82 I CA -0.278 61.079 61.300 0.094 0.000 1.224 82 I CB 1.087 39.042 38.000 -0.075 0.000 1.376 82 I HN 0.167 nan 8.210 nan 0.000 0.470 83 I N 3.054 123.846 120.570 0.371 0.000 3.578 83 I HA 0.194 4.364 4.170 -0.000 0.000 0.295 83 I C 0.622 176.805 176.117 0.111 0.000 1.280 83 I CA 0.167 61.552 61.300 0.142 0.000 1.347 83 I CB 0.010 38.019 38.000 0.015 0.000 1.051 83 I HN 0.613 nan 8.210 nan 0.000 0.460 84 S N -1.028 114.760 115.700 0.147 0.000 2.663 84 S HA 0.441 4.911 4.470 -0.000 0.000 0.264 84 S C 0.568 175.215 174.600 0.079 0.000 1.112 84 S CA -0.323 57.936 58.200 0.099 0.000 0.823 84 S CB 0.533 63.789 63.200 0.093 0.000 1.111 84 S HN 0.120 nan 8.310 nan 0.000 0.476 85 G N 0.679 109.504 108.800 0.043 0.000 2.404 85 G HA2 0.019 3.979 3.960 -0.000 0.000 0.215 85 G HA3 0.019 3.979 3.960 -0.000 0.000 0.215 85 G C 1.142 176.084 174.900 0.071 0.000 1.174 85 G CA 1.536 46.634 45.100 -0.003 0.000 0.780 85 G HN 0.824 nan 8.290 nan 0.000 0.537 86 T N -0.353 114.290 114.554 0.149 0.000 2.720 86 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 86 T C 1.959 176.779 174.700 0.200 0.000 1.037 86 T CA 1.387 63.630 62.100 0.239 0.000 1.144 86 T CB -0.406 68.614 68.868 0.253 0.000 0.864 86 T HN 0.524 nan 8.240 nan 0.000 0.444 87 H N 0.278 119.379 119.070 0.052 0.000 2.389 87 H HA 0.046 4.601 4.556 -0.000 0.000 0.299 87 H C 2.387 177.717 175.328 0.003 0.000 1.081 87 H CA 0.945 57.007 56.048 0.023 0.000 1.345 87 H CB 0.017 29.783 29.762 0.007 0.000 1.393 87 H HN 0.379 nan 8.280 nan 0.000 0.520 88 A N 1.091 123.880 122.820 -0.052 0.000 1.873 88 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 88 A C 2.493 180.011 177.584 -0.109 0.000 1.186 88 A CA 1.144 53.089 52.037 -0.153 0.000 0.616 88 A CB -0.644 18.257 19.000 -0.165 0.000 0.823 88 A HN 0.409 nan 8.150 nan 0.000 0.442 89 I N -0.774 119.793 120.570 -0.004 0.000 2.179 89 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 89 I C 2.825 178.901 176.117 -0.068 0.000 1.088 89 I CA 1.604 62.919 61.300 0.025 0.000 1.357 89 I CB -0.287 37.855 38.000 0.236 0.000 1.051 89 I HN 0.382 nan 8.210 nan 0.000 0.409 90 S N -0.027 115.694 115.700 0.036 0.000 2.382 90 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 90 S C 2.031 176.700 174.600 0.114 0.000 1.027 90 S CA 2.109 60.382 58.200 0.121 0.000 0.991 90 S CB -0.320 63.020 63.200 0.233 0.000 0.823 90 S HN 0.438 nan 8.310 nan 0.000 0.469 91 T N 1.325 115.859 114.554 -0.033 0.000 2.833 91 T HA -0.033 4.317 4.350 -0.000 0.000 0.269 91 T C 1.782 176.420 174.700 -0.103 0.000 1.054 91 T CA 1.329 63.376 62.100 -0.088 0.000 1.135 91 T CB -0.316 68.409 68.868 -0.238 0.000 0.869 91 T HN 0.261 nan 8.240 nan 0.000 0.466 92 V N 1.497 121.293 119.914 -0.197 0.000 2.307 92 V HA -0.086 4.034 4.120 -0.000 0.000 0.245 92 V C 2.458 178.381 176.094 -0.286 0.000 1.045 92 V CA 1.386 63.508 62.300 -0.295 0.000 1.024 92 V CB -0.635 30.849 31.823 -0.564 0.000 0.651 92 V HN 0.440 nan 8.190 nan 0.000 0.449 93 L N -1.328 119.712 121.223 -0.306 0.000 1.994 93 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 93 L C 2.430 179.132 176.870 -0.280 0.000 1.071 93 L CA 1.832 56.482 54.840 -0.316 0.000 0.745 93 L CB -0.713 41.131 42.059 -0.359 0.000 0.892 93 L HN 0.245 nan 8.230 nan 0.000 0.431 94 F N 0.181 120.052 119.950 -0.132 0.000 2.325 94 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 94 F C 2.451 178.177 175.800 -0.124 0.000 1.090 94 F CA 1.008 58.926 58.000 -0.136 0.000 1.392 94 F CB -0.884 38.018 39.000 -0.163 0.000 1.053 94 F HN 0.001 nan 8.300 nan 0.000 0.521 95 G N 0.164 108.990 108.800 0.044 0.000 2.402 95 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 95 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 95 G C 1.673 176.571 174.900 -0.004 0.000 1.162 95 G CA 0.974 46.079 45.100 0.010 0.000 0.777 95 G HN 0.359 nan 8.290 nan 0.000 0.539 96 I N 0.032 120.575 120.570 -0.044 0.000 2.810 96 I HA 0.210 4.380 4.170 -0.000 0.000 0.262 96 I C 0.715 176.809 176.117 -0.037 0.000 1.131 96 I CA -0.102 61.173 61.300 -0.041 0.000 1.453 96 I CB -0.019 37.941 38.000 -0.067 0.000 1.161 96 I HN -0.042 nan 8.210 nan 0.000 0.444 97 L N 2.450 123.633 121.223 -0.067 0.000 2.426 97 L HA 0.237 4.577 4.340 -0.000 0.000 0.271 97 L C 0.009 176.863 176.870 -0.027 0.000 1.169 97 L CA 0.032 54.835 54.840 -0.061 0.000 0.836 97 L CB 0.217 42.206 42.059 -0.116 0.000 1.112 97 L HN 0.173 nan 8.230 nan 0.000 0.465 98 R N 1.963 122.462 120.500 -0.002 0.000 2.836 98 R HA 0.474 4.814 4.340 -0.000 0.000 0.269 98 R C -2.647 173.680 176.300 0.046 0.000 1.010 98 R CA -2.523 53.594 56.100 0.027 0.000 0.930 98 R CB 1.128 31.441 30.300 0.022 0.000 1.218 98 R HN 0.204 nan 8.270 nan 0.000 0.473 99 P HA 0.003 nan 4.420 nan 0.000 0.263 99 P C 0.742 178.071 177.300 0.049 0.000 1.175 99 P CA 1.364 64.512 63.100 0.079 0.000 0.761 99 P CB 0.358 32.113 31.700 0.093 0.000 0.794 100 G N 1.926 110.752 108.800 0.044 0.000 2.258 100 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.233 100 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.233 100 G C 0.090 175.004 174.900 0.024 0.000 1.006 100 G CA -0.196 44.922 45.100 0.030 0.000 0.620 100 G HN 0.507 nan 8.290 nan 0.000 0.511 101 D N 1.513 121.927 120.400 0.023 0.000 2.357 101 D HA 0.548 5.187 4.640 -0.000 0.000 0.242 101 D C 0.559 176.871 176.300 0.019 0.000 1.153 101 D CA 0.392 54.401 54.000 0.015 0.000 0.918 101 D CB 0.687 41.490 40.800 0.005 0.000 1.181 101 D HN 0.577 nan 8.370 nan 0.000 0.435 102 E N 0.109 120.318 120.200 0.016 0.000 2.272 102 E HA 0.387 4.737 4.350 -0.000 0.000 0.269 102 E C -1.018 175.597 176.600 0.025 0.000 0.877 102 E CA -0.944 55.469 56.400 0.023 0.000 0.755 102 E CB 2.431 32.139 29.700 0.013 0.000 1.192 102 E HN 0.104 nan 8.360 nan 0.000 0.422 103 L N 3.746 125.004 121.223 0.058 0.000 2.282 103 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 103 L C -1.594 175.308 176.870 0.053 0.000 1.033 103 L CA -0.637 54.258 54.840 0.091 0.000 0.807 103 L CB 0.969 43.145 42.059 0.196 0.000 1.209 103 L HN 0.472 nan 8.230 nan 0.000 0.423 104 L N 5.884 127.119 121.223 0.020 0.000 2.319 104 L HA 0.464 4.804 4.340 -0.000 0.000 0.281 104 L C -1.393 175.480 176.870 0.006 0.000 1.005 104 L CA -0.109 54.712 54.840 -0.032 0.000 0.828 104 L CB 1.043 43.078 42.059 -0.040 0.000 1.227 104 L HN 0.536 nan 8.230 nan 0.000 0.415 105 Y N 5.284 125.540 120.300 -0.074 0.000 2.336 105 Y HA 0.286 4.836 4.550 -0.000 0.000 0.335 105 Y C 1.299 177.173 175.900 -0.043 0.000 1.046 105 Y CA 0.214 58.323 58.100 0.014 0.000 1.198 105 Y CB 1.275 39.811 38.460 0.127 0.000 1.182 105 Y HN 0.669 nan 8.280 nan 0.000 0.502 106 I N -1.035 119.547 120.570 0.021 0.000 4.070 106 I HA 0.124 4.293 4.170 -0.000 0.000 0.328 106 I C 1.033 177.113 176.117 -0.063 0.000 1.298 106 I CA 0.297 61.559 61.300 -0.063 0.000 1.173 106 I CB 0.282 38.188 38.000 -0.157 0.000 1.051 106 I HN 0.530 nan 8.210 nan 0.000 0.409 107 T N -0.621 113.963 114.554 0.051 0.000 3.278 107 T HA 0.596 4.945 4.350 -0.000 0.000 0.251 107 T C 0.943 175.781 174.700 0.231 0.000 1.039 107 T CA 0.188 62.375 62.100 0.145 0.000 0.935 107 T CB -0.647 68.358 68.868 0.229 0.000 1.034 107 T HN 0.818 nan 8.240 nan 0.000 0.575 108 G N 1.453 110.347 108.800 0.156 0.000 2.725 108 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 108 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 108 G C -0.823 174.166 174.900 0.149 0.000 1.357 108 G CA -0.970 44.207 45.100 0.128 0.000 0.866 108 G HN 0.544 nan 8.290 nan 0.000 0.548 109 E N 1.902 122.165 120.200 0.105 0.000 2.376 109 E HA 0.292 4.642 4.350 -0.000 0.000 0.266 109 E C -1.435 175.200 176.600 0.058 0.000 1.009 109 E CA -0.571 55.877 56.400 0.081 0.000 0.902 109 E CB 0.790 30.531 29.700 0.068 0.000 0.972 109 E HN 0.427 nan 8.360 nan 0.000 0.439 110 P HA 0.004 nan 4.420 nan 0.000 0.293 110 P C -0.785 176.545 177.300 0.051 0.000 1.304 110 P CA -0.497 62.589 63.100 -0.023 0.000 0.767 110 P CB 0.254 31.734 31.700 -0.366 0.000 1.247 111 Y N -1.213 119.085 120.300 -0.003 0.000 2.805 111 Y HA -0.014 4.536 4.550 -0.000 0.000 0.337 111 Y C 1.112 177.023 175.900 0.018 0.000 1.252 111 Y CA -0.010 58.115 58.100 0.042 0.000 1.515 111 Y CB -1.255 37.249 38.460 0.073 0.000 1.305 111 Y HN 0.209 nan 8.280 nan 0.000 0.600 112 D N 2.267 122.670 120.400 0.006 0.000 2.203 112 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 112 D C 1.809 177.987 176.300 -0.202 0.000 0.997 112 D CA 2.305 56.269 54.000 -0.059 0.000 0.863 112 D CB -0.298 40.568 40.800 0.110 0.000 0.928 112 D HN 0.877 nan 8.370 nan 0.000 0.458 113 T N 0.292 114.643 114.554 -0.338 0.000 2.881 113 T HA -0.045 4.305 4.350 -0.000 0.000 0.270 113 T C 1.948 176.406 174.700 -0.403 0.000 1.068 113 T CA 0.389 62.305 62.100 -0.307 0.000 1.131 113 T CB -0.086 68.671 68.868 -0.185 0.000 0.871 113 T HN 0.215 nan 8.240 nan 0.000 0.479 114 L N 0.727 121.550 121.223 -0.668 0.000 2.551 114 L HA 0.023 4.363 4.340 -0.000 0.000 0.228 114 L C 2.475 179.130 176.870 -0.358 0.000 1.153 114 L CA 0.733 55.286 54.840 -0.478 0.000 0.851 114 L CB -0.553 41.184 42.059 -0.537 0.000 0.959 114 L HN 0.370 nan 8.230 nan 0.000 0.451 115 E N 0.543 120.563 120.200 -0.301 0.000 2.058 115 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 115 E C 1.868 178.360 176.600 -0.180 0.000 0.997 115 E CA 1.554 57.816 56.400 -0.229 0.000 0.801 115 E CB 0.045 29.653 29.700 -0.154 0.000 0.746 115 E HN 0.494 nan 8.360 nan 0.000 0.450 116 E N 0.465 120.587 120.200 -0.130 0.000 2.158 116 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 116 E C 1.972 178.545 176.600 -0.044 0.000 0.982 116 E CA 0.412 56.769 56.400 -0.072 0.000 0.823 116 E CB 0.034 29.708 29.700 -0.042 0.000 0.766 116 E HN 0.243 nan 8.360 nan 0.000 0.468 117 I N 0.452 120.982 120.570 -0.067 0.000 2.179 117 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 117 I C 2.289 178.371 176.117 -0.058 0.000 1.088 117 I CA 1.194 62.498 61.300 0.008 0.000 1.357 117 I CB -0.309 37.686 38.000 -0.009 0.000 1.051 117 I HN 0.130 nan 8.210 nan 0.000 0.409 118 V N -1.421 118.353 119.914 -0.233 0.000 3.129 118 V HA 0.314 4.434 4.120 -0.000 0.000 0.259 118 V C 1.486 177.474 176.094 -0.175 0.000 1.116 118 V CA 0.906 63.008 62.300 -0.331 0.000 1.127 118 V CB -0.346 30.959 31.823 -0.863 0.000 0.742 118 V HN 0.611 nan 8.190 nan 0.000 0.474 119 G N 1.417 110.144 108.800 -0.123 0.000 2.159 119 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.227 119 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.227 119 G C 0.540 175.415 174.900 -0.042 0.000 0.986 119 G CA 0.275 45.349 45.100 -0.043 0.000 0.651 119 G HN 1.244 nan 8.290 nan 0.000 0.523 120 I N -2.626 117.896 120.570 -0.079 0.000 3.749 120 I HA 0.478 4.648 4.170 -0.000 0.000 0.314 120 I C 1.546 177.638 176.117 -0.042 0.000 1.267 120 I CA 0.411 61.692 61.300 -0.032 0.000 1.169 120 I CB 0.023 38.025 38.000 0.003 0.000 1.009 120 I HN 0.148 nan 8.210 nan 0.000 0.444 121 R N 0.066 120.532 120.500 -0.056 0.000 2.470 121 R HA 0.341 4.681 4.340 -0.000 0.000 0.210 121 R C 0.302 176.576 176.300 -0.042 0.000 0.873 121 R CA 0.320 56.387 56.100 -0.054 0.000 1.015 121 R CB 0.863 31.119 30.300 -0.075 0.000 1.348 121 R HN 0.368 nan 8.270 nan 0.000 0.650 122 S N -0.604 115.076 115.700 -0.033 0.000 2.998 122 S HA 0.481 4.951 4.470 -0.000 0.000 0.323 122 S C -1.417 173.174 174.600 -0.015 0.000 1.141 122 S CA -0.698 57.487 58.200 -0.024 0.000 0.873 122 S CB 2.322 65.508 63.200 -0.023 0.000 1.315 122 S HN 0.097 nan 8.310 nan 0.000 0.637 123 E N -0.821 119.371 120.200 -0.013 0.000 2.352 123 E HA 0.481 4.831 4.350 -0.000 0.000 0.280 123 E C -0.178 176.413 176.600 -0.015 0.000 0.930 123 E CA -0.152 56.240 56.400 -0.013 0.000 0.765 123 E CB 1.796 31.486 29.700 -0.016 0.000 1.219 123 E HN 0.955 nan 8.360 nan 0.000 0.434 124 G N 1.723 110.510 108.800 -0.021 0.000 2.205 124 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.261 124 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.261 124 G C 0.789 175.679 174.900 -0.016 0.000 0.980 124 G CA 0.688 45.770 45.100 -0.030 0.000 0.632 124 G HN 0.542 nan 8.290 nan 0.000 0.533 125 Q N -0.109 119.694 119.800 0.005 0.000 2.436 125 Q HA 0.333 4.673 4.340 -0.000 0.000 0.209 125 Q C 1.834 177.869 176.000 0.058 0.000 0.965 125 Q CA 0.849 56.665 55.803 0.021 0.000 0.910 125 Q CB 0.115 28.864 28.738 0.020 0.000 0.980 125 Q HN 1.660 nan 8.270 nan 0.000 0.491 126 G N 1.859 110.715 108.800 0.093 0.000 2.215 126 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.198 126 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.198 126 G C 0.161 175.307 174.900 0.410 0.000 1.047 126 G CA 0.173 45.430 45.100 0.262 0.000 0.747 126 G HN 0.385 nan 8.290 nan 0.000 0.495 127 S N -0.962 114.929 115.700 0.317 0.000 2.617 127 S HA 0.566 5.036 4.470 -0.000 0.000 0.255 127 S C 1.817 176.708 174.600 0.486 0.000 1.318 127 S CA -0.023 58.402 58.200 0.375 0.000 0.978 127 S CB 0.884 64.173 63.200 0.149 0.000 0.961 127 S HN 0.471 nan 8.310 nan 0.000 0.582 128 L N 0.512 121.861 121.223 0.211 0.000 2.083 128 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 128 L C 2.860 179.819 176.870 0.149 0.000 1.083 128 L CA 1.761 56.626 54.840 0.042 0.000 0.752 128 L CB -0.585 41.367 42.059 -0.179 0.000 0.899 128 L HN 0.838 nan 8.230 nan 0.000 0.433 129 K N 0.167 120.631 120.400 0.106 0.000 2.057 129 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 129 K C 1.587 178.226 176.600 0.065 0.000 1.049 129 K CA 1.699 58.032 56.287 0.077 0.000 0.931 129 K CB -0.015 32.514 32.500 0.049 0.000 0.714 129 K HN 0.241 nan 8.250 nan 0.000 0.440 130 D N -0.017 120.421 120.400 0.064 0.000 2.221 130 D HA -0.153 4.486 4.640 -0.000 0.000 0.204 130 D C 0.796 176.951 176.300 -0.242 0.000 0.982 130 D CA 1.077 55.021 54.000 -0.093 0.000 0.857 130 D CB -0.054 40.665 40.800 -0.136 0.000 0.934 130 D HN 0.229 nan 8.370 nan 0.000 0.475 131 F N 0.251 120.258 119.950 0.094 0.000 2.668 131 F HA 0.173 4.700 4.527 -0.000 0.000 0.297 131 F C 0.582 176.418 175.800 0.059 0.000 1.124 131 F CA -0.193 57.864 58.000 0.095 0.000 1.353 131 F CB -0.136 38.968 39.000 0.172 0.000 0.992 131 F HN -0.250 nan 8.300 nan 0.000 0.524 132 Q N 0.213 120.092 119.800 0.132 0.000 2.481 132 Q HA -0.231 4.109 4.340 -0.000 0.000 0.272 132 Q C -0.466 175.588 176.000 0.089 0.000 1.157 132 Q CA 0.527 56.382 55.803 0.086 0.000 0.935 132 Q CB -1.753 27.026 28.738 0.067 0.000 1.338 132 Q HN 0.463 nan 8.270 nan 0.000 0.494 133 I N 0.247 120.876 120.570 0.100 0.000 2.354 133 I HA 0.420 4.590 4.170 -0.000 0.000 0.292 133 I C 1.096 177.250 176.117 0.063 0.000 0.989 133 I CA -0.454 60.882 61.300 0.061 0.000 1.188 133 I CB 1.538 39.549 38.000 0.018 0.000 1.342 133 I HN 0.091 nan 8.210 nan 0.000 0.457 134 G N 4.826 113.663 108.800 0.062 0.000 2.476 134 G HA2 0.383 4.343 3.960 -0.000 0.000 0.269 134 G HA3 0.383 4.343 3.960 -0.000 0.000 0.269 134 G C -1.620 173.362 174.900 0.138 0.000 1.195 134 G CA -0.081 45.068 45.100 0.082 0.000 0.843 134 G HN 0.555 nan 8.290 nan 0.000 0.545 135 Y N 0.689 120.995 120.300 0.009 0.000 2.504 135 Y HA 0.569 5.119 4.550 -0.000 0.000 0.344 135 Y C -1.409 174.508 175.900 0.028 0.000 1.023 135 Y CA -1.039 57.074 58.100 0.022 0.000 1.020 135 Y CB 2.624 41.090 38.460 0.009 0.000 1.282 135 Y HN 0.611 nan 8.280 nan 0.000 0.454 136 D N 2.743 122.581 120.400 -0.936 0.000 2.615 136 D HA 0.781 5.421 4.640 -0.000 0.000 0.267 136 D C -1.837 173.936 176.300 -0.879 0.000 1.236 136 D CA -0.200 53.335 54.000 -0.775 0.000 0.839 136 D CB 2.377 43.005 40.800 -0.285 0.000 1.380 136 D HN 0.835 nan 8.370 nan 0.000 0.433 137 A N 0.610 123.169 122.820 -0.434 0.000 2.455 137 A HA 0.617 4.937 4.320 -0.000 0.000 0.300 137 A C -1.312 176.232 177.584 -0.066 0.000 1.040 137 A CA -0.574 51.367 52.037 -0.161 0.000 0.697 137 A CB 1.499 20.486 19.000 -0.021 0.000 1.265 137 A HN 0.252 nan 8.150 nan 0.000 0.407 138 V N 3.654 123.552 119.914 -0.026 0.000 2.364 138 V HA 0.353 4.473 4.120 -0.000 0.000 0.272 138 V C -2.196 173.893 176.094 -0.008 0.000 1.036 138 V CA -1.440 60.842 62.300 -0.031 0.000 0.880 138 V CB 0.936 32.724 31.823 -0.058 0.000 0.991 138 V HN 0.778 nan 8.190 nan 0.000 0.460 139 P HA 0.208 nan 4.420 nan 0.000 0.272 139 P C -0.146 177.156 177.300 0.004 0.000 1.223 139 P CA -0.240 62.868 63.100 0.014 0.000 0.784 139 P CB 0.591 32.298 31.700 0.012 0.000 0.923 140 L N 1.336 122.577 121.223 0.029 0.000 2.472 140 L HA 0.185 4.525 4.340 -0.000 0.000 0.260 140 L C 1.021 177.899 176.870 0.015 0.000 1.209 140 L CA -0.550 54.309 54.840 0.033 0.000 0.817 140 L CB -0.190 41.920 42.059 0.085 0.000 1.106 140 L HN 0.224 nan 8.230 nan 0.000 0.479 141 L N 1.676 122.905 121.223 0.011 0.000 2.476 141 L HA 0.067 4.407 4.340 -0.000 0.000 0.264 141 L C -1.276 175.604 176.870 0.016 0.000 1.224 141 L CA -1.270 53.576 54.840 0.010 0.000 0.821 141 L CB 0.041 42.107 42.059 0.012 0.000 1.101 141 L HN 0.436 nan 8.230 nan 0.000 0.488 142 P HA -0.140 nan 4.420 nan 0.000 0.219 142 P C 0.606 177.910 177.300 0.006 0.000 1.146 142 P CA 1.079 64.184 63.100 0.008 0.000 0.808 142 P CB -0.083 31.620 31.700 0.006 0.000 0.779 143 N N -1.170 117.535 118.700 0.009 0.000 2.461 143 N HA 0.047 4.787 4.740 -0.000 0.000 0.188 143 N C 1.251 176.763 175.510 0.003 0.000 1.134 143 N CA 0.893 53.946 53.050 0.005 0.000 0.878 143 N CB -1.017 37.476 38.487 0.010 0.000 0.972 143 N HN 0.178 nan 8.380 nan 0.000 0.456 144 G N -0.975 107.834 108.800 0.014 0.000 2.176 144 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 144 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 144 G C -0.267 174.694 174.900 0.103 0.000 0.979 144 G CA 0.135 45.242 45.100 0.011 0.000 0.641 144 G HN 0.400 nan 8.290 nan 0.000 0.530 145 E N 0.207 120.475 120.200 0.114 0.000 2.314 145 E HA 0.460 4.810 4.350 -0.000 0.000 0.262 145 E C 1.077 177.722 176.600 0.074 0.000 1.093 145 E CA -0.800 55.702 56.400 0.171 0.000 0.908 145 E CB 0.726 30.494 29.700 0.112 0.000 1.091 145 E HN 0.177 nan 8.360 nan 0.000 0.425 146 I N 1.838 122.363 120.570 -0.075 0.000 2.648 146 I HA -0.085 4.085 4.170 -0.000 0.000 0.284 146 I C 0.760 176.652 176.117 -0.374 0.000 1.153 146 I CA 0.059 61.126 61.300 -0.387 0.000 1.426 146 I CB -0.176 37.258 38.000 -0.942 0.000 1.381 146 I HN 0.317 nan 8.210 nan 0.000 0.571 147 D N 6.306 126.526 120.400 -0.300 0.000 2.517 147 D HA 0.032 4.672 4.640 -0.000 0.000 0.220 147 D C 0.880 177.032 176.300 -0.247 0.000 1.158 147 D CA -0.213 53.679 54.000 -0.180 0.000 0.992 147 D CB 0.120 40.865 40.800 -0.092 0.000 1.058 147 D HN 0.306 nan 8.370 nan 0.000 0.516 148 Y N 2.111 122.277 120.300 -0.224 0.000 2.165 148 Y HA -0.101 4.449 4.550 -0.000 0.000 0.286 148 Y C -0.585 175.235 175.900 -0.134 0.000 1.155 148 Y CA 1.207 59.070 58.100 -0.394 0.000 1.164 148 Y CB -1.208 36.872 38.460 -0.633 0.000 0.978 148 Y HN 0.431 nan 8.280 nan 0.000 0.513 149 P HA -0.152 nan 4.420 nan 0.000 0.218 149 P C 1.318 178.668 177.300 0.083 0.000 1.149 149 P CA 2.110 65.281 63.100 0.117 0.000 0.817 149 P CB -0.091 31.656 31.700 0.077 0.000 0.785 150 A N -0.731 122.106 122.820 0.029 0.000 1.929 150 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 150 A C 2.273 179.868 177.584 0.018 0.000 1.176 150 A CA 1.437 53.480 52.037 0.010 0.000 0.628 150 A CB -1.556 17.432 19.000 -0.020 0.000 0.816 150 A HN 0.021 nan 8.150 nan 0.000 0.444 151 V N -0.765 119.155 119.914 0.010 0.000 2.358 151 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 151 V C 2.760 178.952 176.094 0.164 0.000 1.047 151 V CA 2.170 64.499 62.300 0.048 0.000 1.035 151 V CB -0.662 31.154 31.823 -0.012 0.000 0.658 151 V HN 0.614 nan 8.190 nan 0.000 0.452 152 S N -0.643 115.217 115.700 0.266 0.000 2.370 152 S HA -0.218 4.252 4.470 -0.000 0.000 0.226 152 S C 2.142 176.811 174.600 0.114 0.000 1.033 152 S CA 1.423 59.774 58.200 0.253 0.000 1.011 152 S CB -0.197 63.190 63.200 0.311 0.000 0.852 152 S HN 0.428 nan 8.310 nan 0.000 0.457 153 K N 0.910 121.363 120.400 0.089 0.000 2.147 153 K HA 0.047 4.367 4.320 -0.000 0.000 0.205 153 K C 2.007 178.626 176.600 0.032 0.000 1.049 153 K CA 0.838 57.155 56.287 0.049 0.000 0.936 153 K CB -0.215 32.307 32.500 0.037 0.000 0.722 153 K HN 0.239 nan 8.250 nan 0.000 0.446 154 K N 0.611 121.031 120.400 0.033 0.000 2.243 154 K HA 0.124 4.443 4.320 -0.000 0.000 0.201 154 K C 0.950 177.558 176.600 0.012 0.000 1.051 154 K CA 0.151 56.445 56.287 0.012 0.000 0.970 154 K CB 0.049 32.547 32.500 -0.004 0.000 0.755 154 K HN 0.141 nan 8.250 nan 0.000 0.465 155 I N 2.603 123.190 120.570 0.029 0.000 2.505 155 I HA -0.075 4.094 4.170 -0.000 0.000 0.287 155 I C 0.842 176.964 176.117 0.008 0.000 1.104 155 I CA -0.022 61.290 61.300 0.020 0.000 1.387 155 I CB 0.578 38.596 38.000 0.031 0.000 1.404 155 I HN 0.033 nan 8.210 nan 0.000 0.528 156 S N 4.898 120.599 115.700 0.002 0.000 2.801 156 S HA 0.642 5.112 4.470 -0.000 0.000 0.312 156 S C 0.886 175.484 174.600 -0.003 0.000 1.112 156 S CA -0.223 57.976 58.200 -0.001 0.000 0.943 156 S CB 1.587 64.787 63.200 -0.000 0.000 1.269 156 S HN 0.584 nan 8.310 nan 0.000 0.558 157 A N 0.747 123.565 122.820 -0.003 0.000 2.067 157 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 157 A C 1.627 179.210 177.584 -0.001 0.000 1.158 157 A CA 0.996 53.031 52.037 -0.004 0.000 0.661 157 A CB -0.947 18.051 19.000 -0.003 0.000 0.801 157 A HN 0.754 nan 8.150 nan 0.000 0.452 158 N N -0.065 118.636 118.700 0.001 0.000 2.412 158 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 158 N C -0.255 175.257 175.510 0.003 0.000 1.101 158 N CA 0.436 53.488 53.050 0.003 0.000 0.881 158 N CB -0.019 38.472 38.487 0.005 0.000 0.969 158 N HN 0.252 nan 8.380 nan 0.000 0.459 159 T N 2.009 116.564 114.554 0.001 0.000 2.775 159 T HA 0.075 4.425 4.350 -0.000 0.000 0.281 159 T C 0.687 175.387 174.700 0.001 0.000 0.908 159 T CA 0.132 62.232 62.100 0.001 0.000 1.123 159 T CB 0.830 69.698 68.868 0.000 0.000 0.879 159 T HN 0.049 nan 8.240 nan 0.000 0.547 163 G N 6.416 115.028 108.800 -0.313 0.000 2.356 163 G HA2 0.804 4.764 3.960 -0.000 0.000 0.322 163 G HA3 0.804 4.764 3.960 -0.000 0.000 0.322 163 G C -0.843 173.618 174.900 -0.732 0.000 1.125 163 G CA -0.365 44.286 45.100 -0.748 0.000 0.885 163 G HN 0.406 nan 8.290 nan 0.000 0.467 164 I N 1.062 121.306 120.570 -0.543 0.000 2.478 164 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 164 I C -0.283 175.743 176.117 -0.152 0.000 1.042 164 I CA -0.551 60.579 61.300 -0.283 0.000 1.067 164 I CB 2.479 40.328 38.000 -0.250 0.000 1.233 164 I HN 0.389 nan 8.210 nan 0.000 0.431 165 Q N 6.329 126.196 119.800 0.111 0.000 2.368 165 Q HA 0.317 4.657 4.340 -0.000 0.000 0.256 165 Q C 0.862 176.975 176.000 0.189 0.000 0.980 165 Q CA -0.440 55.473 55.803 0.183 0.000 0.887 165 Q CB 1.437 30.374 28.738 0.332 0.000 1.221 165 Q HN 0.644 nan 8.270 nan 0.000 0.458 166 R N 2.234 122.796 120.500 0.103 0.000 2.070 166 R HA -0.040 4.300 4.340 -0.000 0.000 0.233 166 R C 0.573 176.954 176.300 0.134 0.000 1.137 166 R CA 1.191 57.377 56.100 0.144 0.000 0.945 166 R CB -0.014 30.325 30.300 0.065 0.000 0.845 166 R HN 0.510 nan 8.270 nan 0.000 0.430 167 S N 0.047 115.795 115.700 0.080 0.000 2.548 167 S HA 0.060 4.529 4.470 -0.000 0.000 0.277 167 S C 1.176 175.783 174.600 0.011 0.000 1.315 167 S CA -0.640 57.583 58.200 0.038 0.000 1.050 167 S CB 0.979 64.223 63.200 0.074 0.000 0.918 167 S HN 0.456 nan 8.310 nan 0.000 0.497 168 R N 4.090 124.559 120.500 -0.053 0.000 2.159 168 R HA 0.035 4.375 4.340 -0.000 0.000 0.237 168 R C 1.603 177.874 176.300 -0.049 0.000 1.131 168 R CA 0.978 57.040 56.100 -0.063 0.000 0.982 168 R CB -1.562 28.683 30.300 -0.090 0.000 0.868 168 R HN 0.866 nan 8.270 nan 0.000 0.453 169 G N 1.285 110.018 108.800 -0.111 0.000 2.651 169 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.315 169 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.315 169 G C 0.279 174.938 174.900 -0.402 0.000 1.258 169 G CA 0.798 45.748 45.100 -0.251 0.000 1.002 169 G HN 0.439 nan 8.290 nan 0.000 0.551 170 Y N 2.194 122.419 120.300 -0.125 0.000 2.466 170 Y HA 0.579 5.129 4.550 -0.000 0.000 0.272 170 Y C 2.130 178.035 175.900 0.008 0.000 1.169 170 Y CA 0.528 58.544 58.100 -0.140 0.000 1.285 170 Y CB -0.236 38.132 38.460 -0.152 0.000 1.078 170 Y HN 0.751 nan 8.280 nan 0.000 0.523 171 A N 0.295 123.191 122.820 0.126 0.000 2.445 171 A HA 0.040 4.360 4.320 -0.000 0.000 0.242 171 A C 0.184 177.810 177.584 0.070 0.000 1.075 171 A CA -0.128 51.966 52.037 0.095 0.000 0.777 171 A CB -0.007 19.035 19.000 0.070 0.000 1.013 171 A HN 0.244 nan 8.150 nan 0.000 0.493 172 D N 0.783 121.215 120.400 0.053 0.000 2.994 172 D HA 0.317 4.957 4.640 -0.000 0.000 0.240 172 D C 0.135 176.426 176.300 -0.015 0.000 1.195 172 D CA -0.043 53.972 54.000 0.026 0.000 0.957 172 D CB -0.517 40.296 40.800 0.022 0.000 1.105 172 D HN 0.548 nan 8.370 nan 0.000 0.477 173 R N -1.011 119.462 120.500 -0.045 0.000 2.739 173 R HA 0.719 5.059 4.340 -0.000 0.000 0.271 173 R C -3.106 173.085 176.300 -0.181 0.000 1.010 173 R CA -1.873 54.162 56.100 -0.109 0.000 0.897 173 R CB -0.357 29.872 30.300 -0.118 0.000 1.236 173 R HN -0.198 nan 8.270 nan 0.000 0.466 174 P HA 0.242 nan 4.420 nan 0.000 0.275 174 P C -0.671 176.362 177.300 -0.445 0.000 1.228 174 P CA -0.394 62.544 63.100 -0.270 0.000 0.786 174 P CB 0.961 32.526 31.700 -0.224 0.000 0.927 175 S N 1.521 117.046 115.700 -0.292 0.000 2.560 175 S HA 0.176 4.646 4.470 -0.000 0.000 0.284 175 S C -0.069 174.362 174.600 -0.281 0.000 1.327 175 S CA 0.046 58.088 58.200 -0.262 0.000 1.055 175 S CB -0.423 62.713 63.200 -0.107 0.000 0.868 175 S HN 0.193 nan 8.310 nan 0.000 0.506 176 F N 2.513 122.458 119.950 -0.009 0.000 2.444 176 F HA 0.223 4.750 4.527 -0.000 0.000 0.360 176 F C 1.625 177.418 175.800 -0.011 0.000 1.106 176 F CA -0.795 57.198 58.000 -0.012 0.000 1.170 176 F CB 0.007 38.998 39.000 -0.015 0.000 1.113 176 F HN 0.528 nan 8.300 nan 0.000 0.521 177 T N 1.041 115.704 114.554 0.180 0.000 2.802 177 T HA 0.152 4.502 4.350 -0.000 0.000 0.305 177 T C 1.559 176.314 174.700 0.090 0.000 1.053 177 T CA -0.800 61.357 62.100 0.095 0.000 1.058 177 T CB 0.820 69.722 68.868 0.057 0.000 0.988 177 T HN 0.380 nan 8.240 nan 0.000 0.539 178 I N 0.468 121.070 120.570 0.053 0.000 2.286 178 I HA -0.093 4.077 4.170 -0.000 0.000 0.248 178 I C 2.554 178.690 176.117 0.031 0.000 1.115 178 I CA 1.550 62.872 61.300 0.038 0.000 1.392 178 I CB -1.428 36.588 38.000 0.026 0.000 1.065 178 I HN 0.828 nan 8.210 nan 0.000 0.418 179 E N 1.605 121.823 120.200 0.030 0.000 2.077 179 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 179 E C 2.062 178.682 176.600 0.033 0.000 0.989 179 E CA 1.541 57.956 56.400 0.024 0.000 0.800 179 E CB -0.028 29.682 29.700 0.018 0.000 0.746 179 E HN 0.160 nan 8.360 nan 0.000 0.452 180 K N -0.053 120.382 120.400 0.058 0.000 2.097 180 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 180 K C 2.039 178.635 176.600 -0.007 0.000 1.049 180 K CA 1.289 57.614 56.287 0.062 0.000 0.933 180 K CB -0.221 32.383 32.500 0.174 0.000 0.717 180 K HN 0.229 nan 8.250 nan 0.000 0.442 181 I N 0.467 121.032 120.570 -0.008 0.000 2.252 181 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 181 I C 2.338 178.445 176.117 -0.017 0.000 1.102 181 I CA 1.026 62.297 61.300 -0.048 0.000 1.385 181 I CB -0.180 37.803 38.000 -0.028 0.000 1.064 181 I HN 0.169 nan 8.210 nan 0.000 0.414 182 K N 1.394 121.798 120.400 0.006 0.000 2.032 182 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 182 K C 0.798 177.414 176.600 0.027 0.000 1.048 182 K CA 1.209 57.506 56.287 0.016 0.000 0.927 182 K CB -0.028 32.481 32.500 0.016 0.000 0.712 182 K HN 0.328 nan 8.250 nan 0.000 0.441 186 T N 1.043 115.646 114.554 0.080 0.000 2.720 186 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 186 T C 1.486 176.234 174.700 0.080 0.000 1.037 186 T CA 2.700 64.836 62.100 0.059 0.000 1.144 186 T CB -0.270 68.624 68.868 0.042 0.000 0.864 186 T HN 0.437 nan 8.240 nan 0.000 0.444 187 F N 2.138 122.083 119.950 -0.009 0.000 2.075 187 F HA -0.137 4.390 4.527 0.000 0.000 0.297 187 F C 2.388 178.203 175.800 0.026 0.000 1.113 187 F CA 1.414 59.414 58.000 -0.000 0.000 1.218 187 F CB -0.481 38.556 39.000 0.062 0.000 0.984 187 F HN 0.046 nan 8.300 nan 0.000 0.472 188 V N -1.170 118.860 119.914 0.193 0.000 2.453 188 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 188 V C 2.155 178.227 176.094 -0.036 0.000 1.048 188 V CA 1.618 63.956 62.300 0.063 0.000 1.049 188 V CB -0.812 31.082 31.823 0.118 0.000 0.672 188 V HN 0.181 nan 8.190 nan 0.000 0.457 189 K N 0.885 121.277 120.400 -0.014 0.000 2.288 189 K HA -0.010 4.309 4.320 -0.000 0.000 0.201 189 K C 1.867 178.430 176.600 -0.061 0.000 1.048 189 K CA 1.101 57.372 56.287 -0.027 0.000 0.956 189 K CB -0.587 31.909 32.500 -0.006 0.000 0.746 189 K HN 0.505 nan 8.250 nan 0.000 0.461 190 N N 0.868 119.507 118.700 -0.102 0.000 2.354 190 N HA 0.025 4.765 4.740 -0.000 0.000 0.179 190 N C 1.798 177.213 175.510 -0.159 0.000 1.021 190 N CA 0.548 53.521 53.050 -0.129 0.000 0.887 190 N CB 0.079 38.472 38.487 -0.156 0.000 0.974 190 N HN 0.197 nan 8.380 nan 0.000 0.437 191 I N -0.515 119.935 120.570 -0.201 0.000 2.339 191 I HA -0.070 4.100 4.170 -0.000 0.000 0.245 191 I C 0.165 176.221 176.117 -0.101 0.000 1.096 191 I CA 0.584 61.775 61.300 -0.182 0.000 1.408 191 I CB 0.155 38.022 38.000 -0.222 0.000 1.092 191 I HN 0.022 nan 8.210 nan 0.000 0.423 192 N N -0.194 118.460 118.700 -0.077 0.000 2.572 192 N HA 0.186 4.926 4.740 -0.000 0.000 0.287 192 N C -2.408 173.084 175.510 -0.032 0.000 1.136 192 N CA -1.568 51.455 53.050 -0.046 0.000 0.900 192 N CB 1.726 40.193 38.487 -0.034 0.000 1.484 192 N HN -0.262 nan 8.380 nan 0.000 0.526 193 P HA 0.076 nan 4.420 nan 0.000 0.230 193 P C 0.407 177.702 177.300 -0.008 0.000 1.158 193 P CA 0.715 63.806 63.100 -0.016 0.000 0.769 193 P CB 0.394 32.085 31.700 -0.015 0.000 0.807 194 N N -0.547 118.148 118.700 -0.008 0.000 2.422 194 N HA 0.050 4.790 4.740 -0.000 0.000 0.181 194 N C 0.714 176.223 175.510 -0.001 0.000 1.080 194 N CA 0.169 53.217 53.050 -0.003 0.000 0.893 194 N CB -0.084 38.401 38.487 -0.004 0.000 0.973 194 N HN 0.247 nan 8.380 nan 0.000 0.456 195 I N 1.875 122.444 120.570 -0.003 0.000 2.618 195 I HA 0.002 4.172 4.170 -0.000 0.000 0.284 195 I C 0.435 176.557 176.117 0.008 0.000 1.146 195 I CA -0.002 61.299 61.300 0.001 0.000 1.425 195 I CB 0.634 38.635 38.000 0.000 0.000 1.383 195 I HN -0.174 nan 8.210 nan 0.000 0.562 196 I N 7.056 127.633 120.570 0.012 0.000 2.416 196 I HA 0.122 4.292 4.170 -0.000 0.000 0.288 196 I C -0.209 175.928 176.117 0.033 0.000 1.051 196 I CA -0.329 60.984 61.300 0.022 0.000 1.375 196 I CB 0.964 38.976 38.000 0.019 0.000 1.407 196 I HN 0.201 nan 8.210 nan 0.000 0.516 197 V N 7.713 127.649 119.914 0.037 0.000 2.350 197 V HA 0.249 4.369 4.120 -0.000 0.000 0.276 197 V C -0.400 175.735 176.094 0.068 0.000 1.028 197 V CA -0.508 61.809 62.300 0.027 0.000 0.860 197 V CB 1.035 32.858 31.823 0.001 0.000 0.990 197 V HN 0.433 nan 8.190 nan 0.000 0.453 198 F N 6.598 126.492 119.950 -0.093 0.000 2.458 198 F HA 0.763 5.290 4.527 -0.000 0.000 0.336 198 F C -0.552 175.179 175.800 -0.116 0.000 1.114 198 F CA -0.732 57.210 58.000 -0.097 0.000 0.987 198 F CB 1.636 40.577 39.000 -0.098 0.000 1.130 198 F HN 0.234 nan 8.300 nan 0.000 0.458 199 V N 5.402 124.754 119.914 -0.936 0.000 2.409 199 V HA 0.201 4.321 4.120 -0.000 0.000 0.291 199 V C -0.762 174.697 176.094 -1.058 0.000 1.020 199 V CA -0.854 60.933 62.300 -0.856 0.000 0.848 199 V CB 1.412 33.023 31.823 -0.353 0.000 0.990 199 V HN 0.709 nan 8.190 nan 0.000 0.430 200 D N 3.859 123.753 120.400 -0.844 0.000 2.344 200 D HA 0.044 4.684 4.640 -0.000 0.000 0.253 200 D C 0.645 176.830 176.300 -0.192 0.000 1.255 200 D CA 0.271 54.058 54.000 -0.354 0.000 0.894 200 D CB 0.661 41.449 40.800 -0.021 0.000 1.067 200 D HN 0.498 nan 8.370 nan 0.000 0.492 201 N N 2.442 121.045 118.700 -0.161 0.000 2.280 201 N HA 0.017 4.757 4.740 -0.000 0.000 0.192 201 N C -0.434 175.084 175.510 0.013 0.000 1.109 201 N CA -0.305 52.714 53.050 -0.051 0.000 0.855 201 N CB -0.021 38.461 38.487 -0.007 0.000 0.974 201 N HN 0.371 nan 8.380 nan 0.000 0.482 202 C N 1.237 120.508 119.300 -0.049 0.000 2.465 202 C HA -0.089 4.371 4.460 -0.000 0.000 0.402 202 C C 0.612 175.624 174.990 0.037 0.000 1.448 202 C CA 0.357 59.322 59.018 -0.090 0.000 1.589 202 C CB -1.964 25.625 27.740 -0.251 0.000 2.535 202 C HN 0.679 nan 8.230 nan 0.000 0.600 203 Y N 0.120 120.442 120.300 0.037 0.000 4.936 203 Y HA -0.242 4.308 4.550 -0.000 0.000 0.260 203 Y C 1.774 177.696 175.900 0.037 0.000 0.928 203 Y CA 1.515 59.634 58.100 0.032 0.000 1.869 203 Y CB -1.834 36.618 38.460 -0.013 0.000 1.344 203 Y HN 0.837 nan 8.280 nan 0.000 0.521 204 G N -0.635 108.275 108.800 0.182 0.000 2.887 204 G HA2 0.192 4.152 3.960 -0.000 0.000 0.211 204 G HA3 0.192 4.152 3.960 -0.000 0.000 0.211 204 G C 0.184 175.130 174.900 0.077 0.000 1.152 204 G CA -0.001 45.168 45.100 0.116 0.000 0.769 204 G HN 0.320 nan 8.290 nan 0.000 0.541 205 E N 0.223 120.463 120.200 0.068 0.000 2.417 205 E HA 0.308 4.658 4.350 -0.000 0.000 0.261 205 E C 0.059 176.588 176.600 -0.118 0.000 1.000 205 E CA -0.279 56.041 56.400 -0.134 0.000 0.919 205 E CB -0.033 29.571 29.700 -0.160 0.000 0.955 205 E HN 0.233 nan 8.360 nan 0.000 0.455 206 F N 0.206 120.177 119.950 0.035 0.000 2.914 206 F HA -0.295 4.232 4.527 -0.000 0.000 0.304 206 F C 1.028 176.825 175.800 -0.006 0.000 0.712 206 F CA 0.527 58.512 58.000 -0.024 0.000 1.211 206 F CB -2.079 36.873 39.000 -0.081 0.000 1.515 206 F HN 0.388 nan 8.300 nan 0.000 0.350 207 V N -1.285 118.701 119.914 0.120 0.000 2.591 207 V HA -0.068 4.052 4.120 -0.000 0.000 0.249 207 V C 1.285 177.405 176.094 0.043 0.000 1.053 207 V CA 1.844 64.189 62.300 0.075 0.000 1.068 207 V CB -0.085 31.773 31.823 0.058 0.000 0.689 207 V HN 0.386 nan 8.190 nan 0.000 0.462 208 E N -0.791 119.432 120.200 0.038 0.000 2.334 208 E HA 0.435 4.785 4.350 -0.000 0.000 0.256 208 E C 0.403 177.010 176.600 0.012 0.000 0.958 208 E CA -0.866 55.535 56.400 0.002 0.000 0.821 208 E CB 1.220 30.915 29.700 -0.008 0.000 1.269 208 E HN -0.010 nan 8.360 nan 0.000 0.413 209 R N 0.215 120.672 120.500 -0.072 0.000 2.275 209 R HA 0.178 4.518 4.340 -0.000 0.000 0.199 209 R C 0.710 177.025 176.300 0.025 0.000 0.989 209 R CA 0.467 56.495 56.100 -0.119 0.000 1.016 209 R CB -0.287 29.635 30.300 -0.629 0.000 0.918 209 R HN 0.412 nan 8.270 nan 0.000 0.473 210 I N -2.833 117.741 120.570 0.007 0.000 2.934 210 I HA 0.500 4.670 4.170 -0.000 0.000 0.306 210 I C -0.711 175.436 176.117 0.051 0.000 1.110 210 I CA -1.165 60.162 61.300 0.045 0.000 1.019 210 I CB 2.337 40.355 38.000 0.029 0.000 1.227 210 I HN -0.288 nan 8.210 nan 0.000 0.434 211 E N 2.835 123.086 120.200 0.084 0.000 2.299 211 E HA 0.402 4.752 4.350 -0.000 0.000 0.260 211 E C -2.251 174.416 176.600 0.111 0.000 0.944 211 E CA -1.969 54.508 56.400 0.129 0.000 0.815 211 E CB 1.726 31.587 29.700 0.269 0.000 1.252 211 E HN 0.384 nan 8.360 nan 0.000 0.418 212 P HA -0.105 nan 4.420 nan 0.000 0.220 212 P C 1.006 178.338 177.300 0.053 0.000 1.148 212 P CA 1.574 64.700 63.100 0.043 0.000 0.803 212 P CB 0.045 31.742 31.700 -0.005 0.000 0.782 213 T N -3.538 111.072 114.554 0.093 0.000 3.155 213 T HA -0.035 4.315 4.350 -0.000 0.000 0.264 213 T C 1.308 176.066 174.700 0.097 0.000 1.160 213 T CA 0.866 63.025 62.100 0.099 0.000 1.075 213 T CB -0.618 68.340 68.868 0.149 0.000 0.921 213 T HN 0.258 nan 8.240 nan 0.000 0.533 214 E N 0.585 120.839 120.200 0.091 0.000 2.476 214 E HA 0.144 4.494 4.350 -0.000 0.000 0.199 214 E C 1.262 177.894 176.600 0.053 0.000 1.021 214 E CA 0.064 56.510 56.400 0.076 0.000 0.907 214 E CB 0.851 30.601 29.700 0.083 0.000 0.974 214 E HN 0.561 nan 8.360 nan 0.000 0.489 215 V N -3.492 116.449 119.914 0.045 0.000 3.070 215 V HA 0.579 4.699 4.120 -0.000 0.000 0.345 215 V C 0.828 176.938 176.094 0.026 0.000 1.403 215 V CA 0.149 62.468 62.300 0.031 0.000 1.155 215 V CB 0.133 31.971 31.823 0.024 0.000 1.140 215 V HN 0.188 nan 8.190 nan 0.000 0.505 216 G N -0.080 108.739 108.800 0.032 0.000 2.176 216 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.232 216 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.232 216 G C 0.481 175.395 174.900 0.023 0.000 0.986 216 G CA 0.054 45.170 45.100 0.027 0.000 0.643 216 G HN 1.759 nan 8.290 nan 0.000 0.522 217 A N 0.302 123.132 122.820 0.018 0.000 2.498 217 A HA 0.500 4.820 4.320 -0.000 0.000 0.239 217 A C 1.227 178.828 177.584 0.028 0.000 1.068 217 A CA 0.967 53.009 52.037 0.007 0.000 0.766 217 A CB 0.283 19.272 19.000 -0.019 0.000 1.003 217 A HN 0.238 nan 8.150 nan 0.000 0.497 218 D N 0.431 120.852 120.400 0.036 0.000 2.183 218 D HA 0.112 4.752 4.640 -0.000 0.000 0.205 218 D C 0.274 176.609 176.300 0.058 0.000 0.962 218 D CA 1.403 55.431 54.000 0.046 0.000 0.849 218 D CB 0.271 41.097 40.800 0.044 0.000 0.978 218 D HN 0.545 nan 8.370 nan 0.000 0.488 219 I N 0.300 120.921 120.570 0.085 0.000 2.775 219 I HA 0.262 4.432 4.170 -0.000 0.000 0.295 219 I C -1.720 174.494 176.117 0.162 0.000 1.287 219 I CA -0.837 60.533 61.300 0.118 0.000 1.029 219 I CB 2.337 40.411 38.000 0.123 0.000 1.282 219 I HN -0.189 nan 8.210 nan 0.000 0.426 220 I N 3.931 124.552 120.570 0.086 0.000 2.969 220 I HA 1.007 5.177 4.170 -0.000 0.000 0.307 220 I C -1.276 174.820 176.117 -0.035 0.000 1.149 220 I CA -0.607 60.683 61.300 -0.016 0.000 1.008 220 I CB 2.161 40.079 38.000 -0.136 0.000 1.232 220 I HN 0.625 nan 8.210 nan 0.000 0.435 221 A N 2.346 125.096 122.820 -0.116 0.000 2.539 221 A HA 1.010 5.330 4.320 -0.000 0.000 0.296 221 A C -0.542 176.669 177.584 -0.622 0.000 1.073 221 A CA -0.110 51.702 52.037 -0.374 0.000 0.700 221 A CB 1.604 20.605 19.000 0.002 0.000 1.296 221 A HN 1.418 nan 8.150 nan 0.000 0.405 222 G N -0.765 107.376 108.800 -1.097 0.000 2.606 222 G HA2 0.601 4.561 3.960 -0.000 0.000 0.300 222 G HA3 0.601 4.561 3.960 -0.000 0.000 0.300 222 G C -1.039 173.702 174.900 -0.265 0.000 1.360 222 G CA 0.319 45.060 45.100 -0.598 0.000 0.783 222 G HN 1.421 nan 8.290 nan 0.000 0.484 223 S N -0.906 114.800 115.700 0.009 0.000 2.475 223 S HA 0.476 4.946 4.470 -0.000 0.000 0.298 223 S C 1.093 175.809 174.600 0.192 0.000 1.119 223 S CA -0.792 57.445 58.200 0.063 0.000 1.085 223 S CB 1.004 64.179 63.200 -0.042 0.000 1.028 223 S HN 0.456 nan 8.310 nan 0.000 0.489 224 L N 4.649 125.981 121.223 0.183 0.000 2.554 224 L HA 0.217 4.557 4.340 -0.000 0.000 0.226 224 L C 0.933 177.897 176.870 0.157 0.000 1.137 224 L CA 0.362 55.323 54.840 0.201 0.000 0.863 224 L CB -0.575 41.579 42.059 0.158 0.000 0.985 224 L HN 0.685 nan 8.230 nan 0.000 0.451 228 P HA 0.165 nan 4.420 nan 0.000 0.237 228 P C 1.142 178.730 177.300 0.480 0.000 1.178 228 P CA 1.219 64.613 63.100 0.490 0.000 0.766 228 P CB -0.194 31.758 31.700 0.419 0.000 0.876 229 G N 0.025 109.027 108.800 0.337 0.000 2.650 229 G HA2 0.109 4.069 3.960 -0.000 0.000 0.214 229 G HA3 0.109 4.069 3.960 -0.000 0.000 0.214 229 G C 1.328 176.372 174.900 0.241 0.000 1.136 229 G CA 0.447 45.712 45.100 0.276 0.000 0.789 229 G HN 0.390 nan 8.290 nan 0.000 0.536 230 G N -0.618 108.322 108.800 0.233 0.000 2.212 230 G HA2 0.118 4.078 3.960 -0.000 0.000 0.267 230 G HA3 0.118 4.078 3.960 -0.000 0.000 0.267 230 G C 1.334 176.320 174.900 0.143 0.000 1.002 230 G CA 1.216 46.420 45.100 0.173 0.000 0.729 230 G HN 1.866 nan 8.290 nan 0.000 0.517 231 G N -1.772 107.119 108.800 0.152 0.000 2.175 231 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 231 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 231 G C 1.065 176.027 174.900 0.104 0.000 0.982 231 G CA 0.877 46.057 45.100 0.134 0.000 0.641 231 G HN 1.219 nan 8.290 nan 0.000 0.527 232 L N 0.217 121.503 121.223 0.105 0.000 2.470 232 L HA 0.529 4.869 4.340 -0.000 0.000 0.219 232 L C 1.920 178.847 176.870 0.095 0.000 1.071 232 L CA 0.554 55.442 54.840 0.079 0.000 0.850 232 L CB -0.143 41.961 42.059 0.075 0.000 1.040 232 L HN 0.401 nan 8.230 nan 0.000 0.475 233 A N 0.761 123.655 122.820 0.123 0.000 2.492 233 A HA 0.081 4.401 4.320 -0.000 0.000 0.254 233 A C 1.019 178.666 177.584 0.105 0.000 1.091 233 A CA 0.041 52.148 52.037 0.117 0.000 0.768 233 A CB 0.207 19.288 19.000 0.134 0.000 1.028 233 A HN 0.238 nan 8.150 nan 0.000 0.498 234 K N 0.730 121.185 120.400 0.091 0.000 2.365 234 K HA 0.070 4.390 4.320 -0.000 0.000 0.197 234 K C 0.610 177.259 176.600 0.082 0.000 1.042 234 K CA 1.169 57.509 56.287 0.088 0.000 0.987 234 K CB 0.144 32.693 32.500 0.081 0.000 0.779 234 K HN 0.743 nan 8.250 nan 0.000 0.484 235 T N -1.607 112.994 114.554 0.078 0.000 2.658 235 T HA 0.487 4.837 4.350 -0.000 0.000 0.305 235 T C -1.465 173.275 174.700 0.067 0.000 1.551 235 T CA 0.160 62.302 62.100 0.070 0.000 0.985 235 T CB 1.443 70.347 68.868 0.059 0.000 1.731 235 T HN 0.410 nan 8.240 nan 0.000 0.486 236 G N -0.810 108.028 108.800 0.064 0.000 2.525 236 G HA2 0.467 4.427 3.960 -0.000 0.000 0.685 236 G HA3 0.467 4.427 3.960 -0.000 0.000 0.685 236 G C -0.222 174.716 174.900 0.064 0.000 1.290 236 G CA -0.090 45.044 45.100 0.056 0.000 0.915 236 G HN 1.720 nan 8.290 nan 0.000 0.548 237 G N -1.505 107.320 108.800 0.041 0.000 2.660 237 G HA2 0.989 4.949 3.960 -0.000 0.000 0.290 237 G HA3 0.989 4.949 3.960 -0.000 0.000 0.290 237 G C -1.131 173.778 174.900 0.016 0.000 1.432 237 G CA 0.360 45.477 45.100 0.029 0.000 0.807 237 G HN 2.147 nan 8.290 nan 0.000 0.485 238 Y N -1.232 119.010 120.300 -0.096 0.000 2.581 238 Y HA 0.860 5.410 4.550 -0.000 0.000 0.345 238 Y C -1.124 174.707 175.900 -0.115 0.000 1.036 238 Y CA -1.794 56.211 58.100 -0.159 0.000 1.042 238 Y CB 1.692 40.060 38.460 -0.152 0.000 1.289 238 Y HN 0.504 nan 8.280 nan 0.000 0.471 239 I N 2.584 123.120 120.570 -0.056 0.000 2.582 239 I HA 0.813 4.982 4.170 -0.000 0.000 0.292 239 I C -0.943 175.199 176.117 0.042 0.000 1.066 239 I CA -1.190 60.059 61.300 -0.085 0.000 1.053 239 I CB 2.262 40.198 38.000 -0.106 0.000 1.241 239 I HN 0.934 nan 8.210 nan 0.000 0.421 240 A N 4.055 126.891 122.820 0.025 0.000 2.398 240 A HA 0.989 5.309 4.320 -0.000 0.000 0.301 240 A C -0.378 177.224 177.584 0.029 0.000 1.041 240 A CA -0.144 51.916 52.037 0.040 0.000 0.711 240 A CB 1.727 20.734 19.000 0.012 0.000 1.240 240 A HN 0.980 nan 8.150 nan 0.000 0.420 241 G N 0.813 109.641 108.800 0.047 0.000 2.356 241 G HA2 0.436 4.396 3.960 -0.000 0.000 0.281 241 G HA3 0.436 4.396 3.960 -0.000 0.000 0.281 241 G C -1.133 173.793 174.900 0.042 0.000 1.246 241 G CA -1.025 44.104 45.100 0.048 0.000 0.889 241 G HN 0.799 nan 8.290 nan 0.000 0.486 242 R N 0.210 120.732 120.500 0.035 0.000 2.679 242 R HA 0.135 4.475 4.340 -0.000 0.000 0.268 242 R C 1.288 177.599 176.300 0.017 0.000 1.044 242 R CA 0.191 56.309 56.100 0.029 0.000 1.105 242 R CB 0.424 30.740 30.300 0.026 0.000 0.989 242 R HN 0.580 nan 8.270 nan 0.000 0.447 243 N N 0.952 119.662 118.700 0.016 0.000 2.069 243 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 243 N C 1.449 176.959 175.510 -0.001 0.000 1.031 243 N CA 2.356 55.410 53.050 0.006 0.000 0.852 243 N CB -0.032 38.462 38.487 0.011 0.000 1.018 243 N HN 0.712 nan 8.380 nan 0.000 0.423 244 T N -1.070 113.490 114.554 0.011 0.000 2.720 244 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 244 T C 2.039 176.746 174.700 0.012 0.000 1.037 244 T CA 1.231 63.342 62.100 0.018 0.000 1.144 244 T CB -0.647 68.235 68.868 0.024 0.000 0.864 244 T HN 0.170 nan 8.240 nan 0.000 0.444 245 L N 0.546 121.771 121.223 0.004 0.000 2.072 245 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 245 L C 2.947 179.799 176.870 -0.030 0.000 1.079 245 L CA 0.702 55.538 54.840 -0.006 0.000 0.752 245 L CB -0.604 41.454 42.059 -0.000 0.000 0.906 245 L HN 0.169 nan 8.230 nan 0.000 0.436 246 V N -0.361 119.531 119.914 -0.036 0.000 2.515 246 V HA -0.246 3.873 4.120 -0.000 0.000 0.250 246 V C 2.068 178.092 176.094 -0.116 0.000 1.058 246 V CA 1.580 63.841 62.300 -0.066 0.000 1.064 246 V CB -0.527 31.266 31.823 -0.049 0.000 0.675 246 V HN 0.394 nan 8.190 nan 0.000 0.461 247 D N 0.319 120.651 120.400 -0.113 0.000 2.123 247 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 247 D C 2.117 178.245 176.300 -0.287 0.000 0.992 247 D CA 1.301 55.165 54.000 -0.226 0.000 0.833 247 D CB -0.189 40.553 40.800 -0.097 0.000 0.954 247 D HN 0.349 nan 8.370 nan 0.000 0.455 248 L N 0.012 121.206 121.223 -0.049 0.000 2.056 248 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 248 L C 2.648 179.519 176.870 0.002 0.000 1.078 248 L CA 0.660 55.546 54.840 0.078 0.000 0.749 248 L CB -0.296 41.803 42.059 0.067 0.000 0.901 248 L HN 0.122 nan 8.230 nan 0.000 0.433 249 C N 0.031 119.289 119.300 -0.070 0.000 2.425 249 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 249 C C 2.889 177.809 174.990 -0.116 0.000 1.280 249 C CA 0.888 59.852 59.018 -0.090 0.000 1.744 249 C CB -1.558 26.115 27.740 -0.111 0.000 1.989 249 C HN 0.705 nan 8.230 nan 0.000 0.491 250 G N -0.982 107.702 108.800 -0.194 0.000 2.408 250 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.217 250 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.217 250 G C 1.222 176.011 174.900 -0.185 0.000 1.150 250 G CA 0.743 45.701 45.100 -0.237 0.000 0.776 250 G HN 0.514 nan 8.290 nan 0.000 0.542 251 Y N 0.384 120.666 120.300 -0.030 0.000 2.293 251 Y HA 0.016 4.566 4.550 -0.000 0.000 0.291 251 Y C 2.788 178.666 175.900 -0.037 0.000 1.137 251 Y CA 1.104 59.188 58.100 -0.026 0.000 1.202 251 Y CB -0.363 38.083 38.460 -0.023 0.000 0.990 251 Y HN 0.123 nan 8.280 nan 0.000 0.537 252 R N 0.576 121.127 120.500 0.085 0.000 2.090 252 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 252 R C 1.956 178.247 176.300 -0.015 0.000 1.110 252 R CA 1.043 57.153 56.100 0.017 0.000 0.973 252 R CB -1.006 29.295 30.300 0.001 0.000 0.869 252 R HN 0.355 nan 8.270 nan 0.000 0.440 253 L N 0.172 121.373 121.223 -0.036 0.000 2.156 253 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 253 L C 1.467 178.333 176.870 -0.006 0.000 1.095 253 L CA 2.071 56.881 54.840 -0.050 0.000 0.770 253 L CB -0.431 41.569 42.059 -0.098 0.000 0.914 253 L HN 0.533 nan 8.230 nan 0.000 0.439 254 T N -4.421 110.138 114.554 0.008 0.000 2.435 254 T HA 0.412 4.762 4.350 -0.000 0.000 0.177 254 T C 0.570 175.300 174.700 0.051 0.000 0.716 254 T CA 0.433 62.551 62.100 0.030 0.000 1.523 254 T CB 0.009 68.898 68.868 0.035 0.000 2.878 254 T HN 0.318 nan 8.240 nan 0.000 0.405 255 T N -0.484 114.123 114.554 0.089 0.000 2.864 255 T HA 0.692 5.042 4.350 -0.000 0.000 0.299 255 T C -3.308 171.496 174.700 0.174 0.000 1.166 255 T CA -1.935 60.220 62.100 0.092 0.000 1.007 255 T CB 1.420 70.323 68.868 0.058 0.000 1.219 255 T HN 0.236 nan 8.240 nan 0.000 0.506 256 P HA 0.358 nan 4.420 nan 0.000 0.269 256 P C 1.196 178.473 177.300 -0.038 0.000 1.209 256 P CA 1.469 64.516 63.100 -0.087 0.000 0.776 256 P CB 0.243 31.833 31.700 -0.184 0.000 0.876 257 G N 1.190 109.925 108.800 -0.108 0.000 2.234 257 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 257 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 257 G C 0.689 175.666 174.900 0.129 0.000 0.987 257 G CA 0.442 45.545 45.100 0.005 0.000 0.625 257 G HN 0.497 nan 8.290 nan 0.000 0.532 258 I N -0.360 120.342 120.570 0.220 0.000 3.623 258 I HA 0.435 4.605 4.170 -0.000 0.000 0.253 258 I C 2.162 178.394 176.117 0.190 0.000 1.144 258 I CA 0.693 62.105 61.300 0.188 0.000 1.461 258 I CB -0.296 37.792 38.000 0.146 0.000 1.575 258 I HN 0.825 nan 8.210 nan 0.000 0.445 259 G N 2.932 111.848 108.800 0.194 0.000 2.581 259 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.291 259 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.291 259 G C 0.865 175.726 174.900 -0.065 0.000 1.277 259 G CA 0.677 45.744 45.100 -0.056 0.000 0.959 259 G HN 0.546 nan 8.290 nan 0.000 0.554 260 R N 1.044 121.452 120.500 -0.155 0.000 2.341 260 R HA 0.015 4.355 4.340 -0.000 0.000 0.213 260 R C 1.863 178.149 176.300 -0.022 0.000 1.082 260 R CA 1.848 57.893 56.100 -0.093 0.000 1.017 260 R CB -0.340 29.885 30.300 -0.126 0.000 0.860 260 R HN 0.735 nan 8.270 nan 0.000 0.473 261 E N 1.002 121.216 120.200 0.024 0.000 2.338 261 E HA -0.005 4.345 4.350 -0.000 0.000 0.197 261 E C 0.336 177.039 176.600 0.173 0.000 1.007 261 E CA 0.820 57.283 56.400 0.104 0.000 0.849 261 E CB 0.200 29.981 29.700 0.135 0.000 0.774 261 E HN 0.491 nan 8.360 nan 0.000 0.506 262 A N 0.246 123.126 122.820 0.100 0.000 2.380 262 A HA 0.740 5.060 4.320 -0.000 0.000 0.315 262 A C -0.170 177.396 177.584 -0.030 0.000 1.101 262 A CA -0.099 51.940 52.037 0.002 0.000 0.771 262 A CB 1.796 20.770 19.000 -0.042 0.000 1.287 262 A HN 0.071 nan 8.150 nan 0.000 0.436 263 G N -0.383 108.377 108.800 -0.067 0.000 3.160 263 G HA2 0.546 4.506 3.960 -0.000 0.000 0.573 263 G HA3 0.546 4.506 3.960 -0.000 0.000 0.573 263 G C -0.225 174.645 174.900 -0.051 0.000 1.286 263 G CA -0.067 45.003 45.100 -0.050 0.000 1.151 263 G HN 2.034 nan 8.290 nan 0.000 0.555 264 A N 1.817 124.599 122.820 -0.064 0.000 2.498 264 A HA 0.673 4.993 4.320 -0.000 0.000 0.239 264 A C 1.669 179.216 177.584 -0.061 0.000 1.068 264 A CA 0.931 52.926 52.037 -0.069 0.000 0.766 264 A CB 0.439 19.382 19.000 -0.094 0.000 1.003 264 A HN 2.199 nan 8.150 nan 0.000 0.497 265 S N 2.393 118.058 115.700 -0.059 0.000 2.486 265 S HA 0.189 4.659 4.470 -0.000 0.000 0.220 265 S C 1.149 175.694 174.600 -0.092 0.000 1.011 265 S CA 0.513 58.686 58.200 -0.045 0.000 0.921 265 S CB -1.006 62.193 63.200 -0.001 0.000 0.785 265 S HN 0.906 nan 8.310 nan 0.000 0.517 266 L N -1.063 120.046 121.223 -0.190 0.000 6.032 266 L HA -0.345 3.995 4.340 -0.000 0.000 0.053 266 L C 0.787 177.369 176.870 -0.480 0.000 2.286 266 L CA 1.898 56.481 54.840 -0.429 0.000 1.682 266 L CB -1.327 40.562 42.059 -0.284 0.000 2.737 266 L HN 0.371 nan 8.230 nan 0.000 0.986 267 Y N -0.570 119.758 120.300 0.047 0.000 2.524 267 Y HA 0.184 4.734 4.550 -0.000 0.000 0.266 267 Y C 1.900 177.836 175.900 0.060 0.000 1.180 267 Y CA 0.554 58.687 58.100 0.055 0.000 1.244 267 Y CB 0.383 38.868 38.460 0.042 0.000 1.125 267 Y HN 0.229 nan 8.280 nan 0.000 0.524 268 S N -0.253 115.527 115.700 0.132 0.000 2.558 268 S HA 0.056 4.526 4.470 -0.000 0.000 0.217 268 S C 1.859 176.534 174.600 0.124 0.000 0.975 268 S CA 0.275 58.543 58.200 0.113 0.000 0.912 268 S CB -0.053 63.188 63.200 0.069 0.000 0.776 268 S HN 0.445 nan 8.310 nan 0.000 0.526 269 L N 0.545 121.870 121.223 0.169 0.000 2.023 269 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 269 L C 2.332 179.396 176.870 0.324 0.000 1.073 269 L CA 0.801 55.808 54.840 0.279 0.000 0.745 269 L CB -0.537 41.752 42.059 0.383 0.000 0.900 269 L HN 0.307 nan 8.230 nan 0.000 0.435 270 L N 0.539 121.845 121.223 0.139 0.000 2.013 270 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 270 L C 1.764 178.607 176.870 -0.046 0.000 1.073 270 L CA 1.453 56.176 54.840 -0.194 0.000 0.753 270 L CB -0.744 41.141 42.059 -0.290 0.000 0.890 270 L HN 0.401 nan 8.230 nan 0.000 0.432 274 Q N 1.004 121.028 119.800 0.374 0.000 2.119 274 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 274 Q C 2.131 178.305 176.000 0.290 0.000 0.972 274 Q CA 1.903 57.858 55.803 0.253 0.000 0.847 274 Q CB -0.297 28.473 28.738 0.054 0.000 0.903 274 Q HN 0.591 nan 8.270 nan 0.000 0.433 275 G N -0.068 108.898 108.800 0.277 0.000 2.408 275 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 275 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 275 G C 1.099 176.203 174.900 0.340 0.000 1.150 275 G CA 0.458 45.713 45.100 0.259 0.000 0.776 275 G HN 0.412 nan 8.290 nan 0.000 0.542 276 F N 0.554 120.657 119.950 0.256 0.000 2.146 276 F HA 0.134 4.661 4.527 -0.000 0.000 0.298 276 F C 2.100 177.986 175.800 0.144 0.000 1.096 276 F CA 0.292 58.425 58.000 0.221 0.000 1.275 276 F CB -0.430 38.730 39.000 0.266 0.000 1.008 276 F HN 0.152 nan 8.300 nan 0.000 0.480 277 F N 0.453 120.498 119.950 0.158 0.000 2.171 277 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 277 F C 1.724 177.375 175.800 -0.248 0.000 1.090 277 F CA 1.642 59.525 58.000 -0.194 0.000 1.293 277 F CB -0.410 38.401 39.000 -0.316 0.000 1.013 277 F HN -0.078 nan 8.300 nan 0.000 0.486 278 L N -0.694 120.454 121.223 -0.126 0.000 2.509 278 L HA 0.120 4.460 4.340 -0.000 0.000 0.222 278 L C 2.542 179.312 176.870 -0.166 0.000 1.123 278 L CA 0.526 55.258 54.840 -0.179 0.000 0.856 278 L CB -0.903 41.154 42.059 -0.003 0.000 0.985 278 L HN 0.168 nan 8.230 nan 0.000 0.456 279 A N 1.289 123.988 122.820 -0.203 0.000 1.908 279 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 279 A C -0.136 177.276 177.584 -0.287 0.000 1.181 279 A CA 1.547 53.503 52.037 -0.135 0.000 0.627 279 A CB -1.549 17.487 19.000 0.060 0.000 0.818 279 A HN 0.240 nan 8.150 nan 0.000 0.445 280 P HA -0.199 nan 4.420 nan 0.000 0.215 280 P C 1.600 178.761 177.300 -0.231 0.000 1.153 280 P CA 1.550 64.299 63.100 -0.585 0.000 0.853 280 P CB -0.251 31.004 31.700 -0.742 0.000 0.788 281 H N -0.341 118.550 119.070 -0.298 0.000 2.357 281 H HA -0.044 4.512 4.556 -0.000 0.000 0.301 281 H C 1.629 176.900 175.328 -0.096 0.000 1.082 281 H CA 1.390 57.326 56.048 -0.186 0.000 1.342 281 H CB -0.394 29.244 29.762 -0.206 0.000 1.389 281 H HN -0.121 nan 8.280 nan 0.000 0.511 282 V N 0.657 120.584 119.914 0.023 0.000 2.453 282 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 282 V C 2.628 178.721 176.094 -0.002 0.000 1.048 282 V CA 1.891 64.217 62.300 0.042 0.000 1.049 282 V CB -0.787 31.106 31.823 0.116 0.000 0.672 282 V HN 0.453 nan 8.190 nan 0.000 0.457 283 T N 0.662 115.226 114.554 0.018 0.000 2.720 283 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 283 T C 2.073 176.764 174.700 -0.015 0.000 1.037 283 T CA 1.669 63.804 62.100 0.058 0.000 1.144 283 T CB -0.402 68.553 68.868 0.145 0.000 0.864 283 T HN 0.575 nan 8.240 nan 0.000 0.444 284 A N 1.419 124.180 122.820 -0.099 0.000 1.972 284 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 284 A C 2.367 179.831 177.584 -0.199 0.000 1.169 284 A CA 1.166 53.109 52.037 -0.158 0.000 0.635 284 A CB -0.414 18.451 19.000 -0.224 0.000 0.810 284 A HN 0.362 nan 8.150 nan 0.000 0.446 285 Q N -0.420 119.261 119.800 -0.197 0.000 2.079 285 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 285 Q C 2.368 178.333 176.000 -0.057 0.000 0.974 285 Q CA 1.644 57.369 55.803 -0.130 0.000 0.840 285 Q CB -0.825 27.886 28.738 -0.046 0.000 0.898 285 Q HN 0.657 nan 8.270 nan 0.000 0.430 286 A N 0.825 123.637 122.820 -0.013 0.000 1.968 286 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 286 A C 2.073 179.657 177.584 -0.000 0.000 1.169 286 A CA 0.786 52.841 52.037 0.029 0.000 0.638 286 A CB -0.273 18.767 19.000 0.066 0.000 0.812 286 A HN 0.203 nan 8.150 nan 0.000 0.446 287 I N -0.195 120.352 120.570 -0.038 0.000 2.233 287 I HA -0.155 4.015 4.170 -0.000 0.000 0.243 287 I C 2.225 178.290 176.117 -0.088 0.000 1.093 287 I CA 1.480 62.753 61.300 -0.046 0.000 1.380 287 I CB -1.165 36.808 38.000 -0.044 0.000 1.067 287 I HN 0.321 nan 8.210 nan 0.000 0.413 288 K N 0.683 120.952 120.400 -0.219 0.000 2.103 288 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 288 K C 2.125 178.538 176.600 -0.312 0.000 1.048 288 K CA 1.474 57.486 56.287 -0.458 0.000 0.930 288 K CB -0.489 31.430 32.500 -0.968 0.000 0.716 288 K HN 0.429 nan 8.250 nan 0.000 0.444 289 G N 0.692 109.435 108.800 -0.094 0.000 2.402 289 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 289 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 289 G C 1.568 176.608 174.900 0.234 0.000 1.162 289 G CA 0.890 46.117 45.100 0.212 0.000 0.777 289 G HN 0.362 nan 8.290 nan 0.000 0.539 290 A N 0.585 123.478 122.820 0.122 0.000 1.898 290 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 290 A C 2.312 179.982 177.584 0.143 0.000 1.181 290 A CA 1.780 53.883 52.037 0.110 0.000 0.620 290 A CB -0.425 18.601 19.000 0.044 0.000 0.819 290 A HN 0.350 nan 8.150 nan 0.000 0.442 291 R N -1.723 118.865 120.500 0.147 0.000 2.096 291 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 291 R C 1.930 178.377 176.300 0.245 0.000 1.127 291 R CA 1.679 57.896 56.100 0.196 0.000 0.968 291 R CB -0.406 29.997 30.300 0.173 0.000 0.861 291 R HN 0.535 nan 8.270 nan 0.000 0.440 292 F N 0.828 120.864 119.950 0.143 0.000 2.102 292 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 292 F C 1.997 177.872 175.800 0.124 0.000 1.105 292 F CA 1.982 60.080 58.000 0.163 0.000 1.239 292 F CB -0.410 38.767 39.000 0.295 0.000 0.991 292 F HN -0.058 nan 8.300 nan 0.000 0.474 293 T N 0.665 115.373 114.554 0.256 0.000 2.708 293 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 293 T C 2.211 176.919 174.700 0.012 0.000 1.037 293 T CA 1.455 63.635 62.100 0.135 0.000 1.146 293 T CB -0.858 68.124 68.868 0.190 0.000 0.865 293 T HN 0.383 nan 8.240 nan 0.000 0.435 294 A N 1.693 124.545 122.820 0.053 0.000 1.902 294 A HA 0.328 4.648 4.320 -0.000 0.000 0.217 294 A C 1.674 179.297 177.584 0.066 0.000 1.181 294 A CA 1.309 53.381 52.037 0.058 0.000 0.623 294 A CB -1.000 18.074 19.000 0.122 0.000 0.818 294 A HN 0.587 nan 8.150 nan 0.000 0.443 298 A N 0.318 123.140 122.820 0.003 0.000 1.969 298 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 298 A C 1.892 179.474 177.584 -0.004 0.000 1.169 298 A CA 2.164 54.205 52.037 0.006 0.000 0.635 298 A CB -0.207 18.822 19.000 0.049 0.000 0.810 298 A HN 0.404 nan 8.150 nan 0.000 0.445 299 E N -0.805 119.380 120.200 -0.025 0.000 2.150 299 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 299 E C 0.815 177.294 176.600 -0.201 0.000 0.985 299 E CA 0.949 57.271 56.400 -0.130 0.000 0.814 299 E CB -0.333 29.256 29.700 -0.185 0.000 0.752 299 E HN 0.586 nan 8.360 nan 0.000 0.466 300 F N -0.526 119.397 119.950 -0.044 0.000 2.693 300 F HA 0.285 4.812 4.527 -0.000 0.000 0.303 300 F C 1.498 177.293 175.800 -0.008 0.000 1.143 300 F CA 0.555 58.547 58.000 -0.013 0.000 1.389 300 F CB 0.543 39.553 39.000 0.017 0.000 1.060 300 F HN 0.176 nan 8.300 nan 0.000 0.535 301 G N 0.443 109.281 108.800 0.064 0.000 2.143 301 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 301 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 301 G C -0.069 174.849 174.900 0.030 0.000 0.991 301 G CA 0.167 45.287 45.100 0.033 0.000 0.689 301 G HN 0.161 nan 8.290 nan 0.000 0.522 302 V N 0.542 120.465 119.914 0.015 0.000 2.439 302 V HA 0.432 4.552 4.120 -0.000 0.000 0.282 302 V C 0.797 176.821 176.094 -0.116 0.000 1.039 302 V CA -0.685 61.566 62.300 -0.082 0.000 0.913 302 V CB 1.832 33.526 31.823 -0.215 0.000 0.983 302 V HN 0.448 nan 8.190 nan 0.000 0.460 303 E N 3.101 123.236 120.200 -0.108 0.000 2.417 303 E HA 0.416 4.766 4.350 -0.000 0.000 0.261 303 E C -0.226 176.268 176.600 -0.177 0.000 1.000 303 E CA -0.162 56.183 56.400 -0.092 0.000 0.919 303 E CB 0.707 30.402 29.700 -0.007 0.000 0.955 303 E HN 0.861 nan 8.360 nan 0.000 0.455 304 A N 4.636 127.381 122.820 -0.125 0.000 2.355 304 A HA 0.456 4.776 4.320 -0.000 0.000 0.317 304 A C -1.236 176.281 177.584 -0.112 0.000 1.094 304 A CA -0.729 51.226 52.037 -0.136 0.000 0.764 304 A CB 1.687 20.641 19.000 -0.078 0.000 1.230 304 A HN 0.660 nan 8.150 nan 0.000 0.448 305 D N 2.402 122.719 120.400 -0.138 0.000 2.764 305 D HA 0.524 5.164 4.640 -0.000 0.000 0.227 305 D C -3.007 173.223 176.300 -0.117 0.000 1.347 305 D CA -1.170 52.758 54.000 -0.119 0.000 0.953 305 D CB 2.459 43.185 40.800 -0.124 0.000 1.476 305 D HN 0.182 nan 8.370 nan 0.000 0.585 306 P HA 0.261 nan 4.420 nan 0.000 0.275 306 P C -0.048 177.209 177.300 -0.071 0.000 1.266 306 P CA -0.507 62.542 63.100 -0.085 0.000 0.793 306 P CB 0.743 32.395 31.700 -0.082 0.000 1.074 307 L N 1.351 122.515 121.223 -0.097 0.000 2.436 307 L HA 0.134 4.474 4.340 -0.000 0.000 0.265 307 L C 2.076 178.873 176.870 -0.121 0.000 1.168 307 L CA -0.397 54.375 54.840 -0.113 0.000 0.815 307 L CB 0.151 42.087 42.059 -0.205 0.000 1.109 307 L HN 0.655 nan 8.230 nan 0.000 0.462 308 W N 1.494 122.768 121.300 -0.044 0.000 2.387 308 W HA -0.164 4.496 4.660 -0.000 0.000 0.272 308 W C 0.716 177.220 176.519 -0.025 0.000 1.224 308 W CA 1.059 58.386 57.345 -0.030 0.000 1.210 308 W CB -0.557 28.887 29.460 -0.027 0.000 1.125 308 W HN 0.713 nan 8.180 nan 0.000 0.572 309 D N 0.325 120.131 120.400 -0.989 0.000 2.395 309 D HA 0.282 4.922 4.640 -0.000 0.000 0.213 309 D C 0.762 176.775 176.300 -0.478 0.000 1.110 309 D CA -0.129 53.276 54.000 -0.992 0.000 0.835 309 D CB -0.532 39.284 40.800 -1.640 0.000 0.965 309 D HN 0.020 nan 8.370 nan 0.000 0.505 310 A N 0.648 123.273 122.820 -0.325 0.000 2.425 310 A HA 0.354 4.674 4.320 -0.000 0.000 0.242 310 A C 0.566 178.066 177.584 -0.140 0.000 1.077 310 A CA -0.502 51.414 52.037 -0.201 0.000 0.781 310 A CB 0.446 19.355 19.000 -0.152 0.000 1.020 310 A HN 0.034 nan 8.150 nan 0.000 0.494 311 K N 1.579 121.913 120.400 -0.110 0.000 2.382 311 K HA 0.255 4.575 4.320 -0.000 0.000 0.275 311 K C -0.042 176.520 176.600 -0.062 0.000 1.009 311 K CA -0.195 56.047 56.287 -0.076 0.000 0.970 311 K CB 0.333 32.797 32.500 -0.060 0.000 0.934 311 K HN 0.673 nan 8.250 nan 0.000 0.479 312 R N 0.840 121.312 120.500 -0.046 0.000 2.437 312 R HA 0.344 4.683 4.340 -0.000 0.000 0.310 312 R C 0.616 176.905 176.300 -0.019 0.000 0.955 312 R CA -0.407 55.672 56.100 -0.034 0.000 0.851 312 R CB 1.724 32.008 30.300 -0.027 0.000 1.161 312 R HN 0.789 nan 8.270 nan 0.000 0.446 313 T N -0.070 114.477 114.554 -0.013 0.000 2.958 313 T HA 0.056 4.406 4.350 -0.000 0.000 0.256 313 T C -0.396 174.319 174.700 0.025 0.000 0.983 313 T CA 0.289 62.395 62.100 0.009 0.000 0.924 313 T CB 0.360 69.239 68.868 0.019 0.000 1.136 313 T HN 0.750 nan 8.240 nan 0.000 0.506 314 D N -0.587 119.818 120.400 0.009 0.000 2.798 314 D HA 0.284 4.924 4.640 -0.000 0.000 0.308 314 D C 0.700 176.987 176.300 -0.020 0.000 1.187 314 D CA -0.768 53.247 54.000 0.025 0.000 1.033 314 D CB 0.146 40.969 40.800 0.038 0.000 1.445 314 D HN 0.070 nan 8.370 nan 0.000 0.550 315 L N -0.368 120.818 121.223 -0.062 0.000 2.558 315 L HA 0.186 4.526 4.340 -0.000 0.000 0.225 315 L C 0.407 177.151 176.870 -0.209 0.000 1.128 315 L CA -0.085 54.682 54.840 -0.122 0.000 0.868 315 L CB -0.211 41.774 42.059 -0.123 0.000 1.006 315 L HN 0.273 nan 8.230 nan 0.000 0.454 316 I N 1.311 121.730 120.570 -0.252 0.000 2.683 316 I HA 0.007 4.177 4.170 -0.000 0.000 0.286 316 I C 0.193 176.262 176.117 -0.080 0.000 1.175 316 I CA 0.826 62.005 61.300 -0.202 0.000 1.429 316 I CB 0.379 38.276 38.000 -0.171 0.000 1.371 316 I HN 0.163 nan 8.210 nan 0.000 0.569 317 Q N 5.096 124.879 119.800 -0.028 0.000 2.268 317 Q HA 0.492 4.832 4.340 -0.000 0.000 0.266 317 Q C -1.061 174.886 176.000 -0.087 0.000 1.006 317 Q CA -0.525 55.254 55.803 -0.040 0.000 0.824 317 Q CB 1.950 30.678 28.738 -0.018 0.000 1.306 317 Q HN 0.779 nan 8.270 nan 0.000 0.424 318 S N 1.490 117.059 115.700 -0.219 0.000 2.634 318 S HA 0.958 5.428 4.470 -0.000 0.000 0.296 318 S C -0.688 173.709 174.600 -0.339 0.000 1.104 318 S CA -0.183 57.763 58.200 -0.424 0.000 0.920 318 S CB 1.619 64.354 63.200 -0.774 0.000 1.111 318 S HN 1.143 nan 8.310 nan 0.000 0.493 319 V N -1.294 118.373 119.914 -0.410 0.000 2.733 319 V HA 0.806 4.926 4.120 -0.000 0.000 0.306 319 V C -0.756 174.988 176.094 -0.584 0.000 1.084 319 V CA -0.627 61.367 62.300 -0.509 0.000 0.905 319 V CB 1.380 32.808 31.823 -0.658 0.000 1.010 319 V HN 0.873 nan 8.190 nan 0.000 0.424 320 S N 4.004 119.390 115.700 -0.524 0.000 2.438 320 S HA 0.644 5.114 4.470 -0.000 0.000 0.316 320 S C 0.042 174.395 174.600 -0.411 0.000 1.084 320 S CA -0.327 57.623 58.200 -0.418 0.000 1.107 320 S CB 0.985 63.964 63.200 -0.367 0.000 0.981 320 S HN 0.692 nan 8.310 nan 0.000 0.466 321 F N 1.302 121.192 119.950 -0.101 0.000 2.569 321 F HA 0.137 4.664 4.527 -0.000 0.000 0.295 321 F C 1.481 177.358 175.800 0.128 0.000 1.115 321 F CA 0.172 58.172 58.000 -0.000 0.000 1.450 321 F CB -0.237 38.746 39.000 -0.029 0.000 1.107 321 F HN 0.707 nan 8.300 nan 0.000 0.563 322 H N -0.205 119.041 119.070 0.294 0.000 2.822 322 H HA -0.192 4.364 4.556 -0.000 0.000 0.295 322 H C 0.127 175.591 175.328 0.227 0.000 1.151 322 H CA 0.987 57.210 56.048 0.292 0.000 1.151 322 H CB -1.554 28.293 29.762 0.141 0.000 1.343 322 H HN 0.230 nan 8.280 nan 0.000 0.382 323 S N -0.677 115.127 115.700 0.173 0.000 2.689 323 S HA 0.299 4.769 4.470 -0.000 0.000 0.274 323 S C 0.803 175.039 174.600 -0.607 0.000 1.176 323 S CA -0.444 57.640 58.200 -0.193 0.000 1.014 323 S CB 2.023 65.215 63.200 -0.015 0.000 1.071 323 S HN 0.392 nan 8.310 nan 0.000 0.478 324 K N 3.039 122.795 120.400 -1.074 0.000 2.026 324 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 324 K C 0.701 177.077 176.600 -0.373 0.000 1.048 324 K CA 2.071 57.818 56.287 -0.900 0.000 0.929 324 K CB -0.196 31.934 32.500 -0.617 0.000 0.713 324 K HN 0.645 nan 8.250 nan 0.000 0.439 325 D N 0.895 121.126 120.400 -0.282 0.000 2.117 325 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 325 D C 0.604 176.783 176.300 -0.201 0.000 0.987 325 D CA 1.038 54.930 54.000 -0.180 0.000 0.829 325 D CB 0.007 40.732 40.800 -0.125 0.000 0.961 325 D HN 0.222 nan 8.370 nan 0.000 0.460 329 A N 0.740 123.492 122.820 -0.113 0.000 1.972 329 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 329 A C 1.938 179.476 177.584 -0.077 0.000 1.169 329 A CA 1.666 53.648 52.037 -0.092 0.000 0.635 329 A CB -0.591 18.349 19.000 -0.101 0.000 0.810 329 A HN 0.474 nan 8.150 nan 0.000 0.446 330 F N 0.438 120.236 119.950 -0.253 0.000 2.149 330 F HA 0.123 4.650 4.527 -0.000 0.000 0.294 330 F C 2.550 178.302 175.800 -0.080 0.000 1.095 330 F CA 0.961 58.847 58.000 -0.189 0.000 1.276 330 F CB -0.348 38.464 39.000 -0.314 0.000 1.023 330 F HN 0.232 nan 8.300 nan 0.000 0.480 331 A N -0.124 122.797 122.820 0.169 0.000 1.940 331 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 331 A C 2.091 179.690 177.584 0.025 0.000 1.176 331 A CA 1.923 54.038 52.037 0.129 0.000 0.631 331 A CB -0.816 18.252 19.000 0.112 0.000 0.814 331 A HN 0.588 nan 8.150 nan 0.000 0.446 332 Q N -0.890 118.901 119.800 -0.015 0.000 2.172 332 Q HA -0.004 4.336 4.340 -0.000 0.000 0.200 332 Q C 2.355 178.313 176.000 -0.069 0.000 0.964 332 Q CA 1.101 56.882 55.803 -0.036 0.000 0.855 332 Q CB -0.311 28.404 28.738 -0.037 0.000 0.918 332 Q HN 0.689 nan 8.270 nan 0.000 0.444 333 A N 0.860 123.603 122.820 -0.128 0.000 1.968 333 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 333 A C 1.956 179.435 177.584 -0.176 0.000 1.169 333 A CA 0.809 52.738 52.037 -0.180 0.000 0.638 333 A CB -0.285 18.541 19.000 -0.290 0.000 0.812 333 A HN 0.214 nan 8.150 nan 0.000 0.446 334 I N -0.278 120.188 120.570 -0.175 0.000 2.252 334 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 334 I C 2.634 178.730 176.117 -0.035 0.000 1.102 334 I CA 1.939 63.174 61.300 -0.108 0.000 1.385 334 I CB -1.278 36.705 38.000 -0.028 0.000 1.064 334 I HN 0.475 nan 8.210 nan 0.000 0.414 335 Q N 1.447 121.235 119.800 -0.020 0.000 2.096 335 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 335 Q C 2.139 178.134 176.000 -0.008 0.000 0.982 335 Q CA 2.312 58.110 55.803 -0.007 0.000 0.850 335 Q CB -0.272 28.457 28.738 -0.015 0.000 0.901 335 Q HN 0.451 nan 8.270 nan 0.000 0.422 336 A N -0.539 122.267 122.820 -0.022 0.000 2.172 336 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 336 A C 1.784 179.369 177.584 0.002 0.000 1.154 336 A CA 1.218 53.248 52.037 -0.012 0.000 0.701 336 A CB -0.426 18.557 19.000 -0.028 0.000 0.789 336 A HN 0.439 nan 8.150 nan 0.000 0.465 337 A N -0.713 122.111 122.820 0.007 0.000 2.500 337 A HA 0.555 4.875 4.320 -0.000 0.000 0.267 337 A C 0.633 178.324 177.584 0.179 0.000 1.290 337 A CA -0.008 52.059 52.037 0.049 0.000 0.928 337 A CB 0.008 19.003 19.000 -0.007 0.000 1.066 337 A HN 0.238 nan 8.150 nan 0.000 0.516 338 S N 0.824 116.601 115.700 0.127 0.000 2.651 338 S HA 0.458 4.928 4.470 -0.000 0.000 0.291 338 S C -1.664 172.938 174.600 0.003 0.000 1.141 338 S CA -1.015 57.276 58.200 0.152 0.000 1.027 338 S CB 1.279 64.528 63.200 0.082 0.000 1.043 338 S HN 0.282 nan 8.310 nan 0.000 0.530 339 P HA 0.075 nan 4.420 nan 0.000 0.221 339 P C -0.246 176.920 177.300 -0.224 0.000 1.155 339 P CA 0.708 63.688 63.100 -0.199 0.000 0.812 339 P CB 0.088 31.596 31.700 -0.321 0.000 0.801 340 V N 1.492 121.239 119.914 -0.278 0.000 2.495 340 V HA 0.315 4.435 4.120 -0.000 0.000 0.298 340 V C 0.283 176.306 176.094 -0.119 0.000 1.031 340 V CA -0.726 61.439 62.300 -0.227 0.000 0.871 340 V CB 0.918 32.521 31.823 -0.368 0.000 0.988 340 V HN 0.051 nan 8.190 nan 0.000 0.432 341 N N 2.245 120.909 118.700 -0.060 0.000 2.725 341 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 341 N C 1.255 176.657 175.510 -0.180 0.000 1.103 341 N CA 1.004 53.947 53.050 -0.178 0.000 0.707 341 N CB -0.872 37.509 38.487 -0.176 0.000 1.043 341 N HN 0.998 nan 8.380 nan 0.000 0.553 342 A N 0.557 123.379 122.820 0.004 0.000 2.024 342 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 342 A C 1.663 179.267 177.584 0.033 0.000 1.164 342 A CA 1.775 53.829 52.037 0.027 0.000 0.643 342 A CB -0.585 18.452 19.000 0.062 0.000 0.806 342 A HN 0.699 nan 8.150 nan 0.000 0.451 343 H N -1.586 117.471 119.070 -0.021 0.000 2.539 343 H HA 0.275 4.831 4.556 -0.000 0.000 0.267 343 H C -0.335 174.986 175.328 -0.012 0.000 0.982 343 H CA 0.428 56.466 56.048 -0.016 0.000 1.146 343 H CB -0.769 28.984 29.762 -0.015 0.000 1.382 343 H HN 0.153 nan 8.280 nan 0.000 0.577 344 V N 3.210 122.931 119.914 -0.321 0.000 2.240 344 V HA 0.160 4.280 4.120 -0.000 0.000 0.265 344 V C 0.467 176.496 176.094 -0.108 0.000 1.073 344 V CA -0.561 61.603 62.300 -0.226 0.000 0.857 344 V CB 0.890 32.539 31.823 -0.289 0.000 1.114 344 V HN 0.214 nan 8.190 nan 0.000 0.469 345 L N 7.104 128.293 121.223 -0.057 0.000 2.455 345 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 345 L C -1.464 175.392 176.870 -0.022 0.000 1.174 345 L CA -1.098 53.722 54.840 -0.032 0.000 0.869 345 L CB 0.824 42.871 42.059 -0.019 0.000 1.130 345 L HN 0.378 nan 8.230 nan 0.000 0.474 346 P HA 0.284 nan 4.420 nan 0.000 0.275 346 P C -0.783 176.520 177.300 0.006 0.000 1.228 346 P CA -0.208 62.892 63.100 0.000 0.000 0.786 346 P CB 1.316 33.023 31.700 0.013 0.000 0.927 347 I N -2.497 118.081 120.570 0.013 0.000 3.145 347 I HA 0.685 4.854 4.170 -0.000 0.000 0.313 347 I C 0.216 176.351 176.117 0.029 0.000 1.122 347 I CA -1.638 59.672 61.300 0.017 0.000 0.987 347 I CB 1.738 39.747 38.000 0.016 0.000 1.236 347 I HN 0.303 nan 8.210 nan 0.000 0.453 348 G N 1.756 110.576 108.800 0.033 0.000 2.202 348 G HA2 0.444 4.404 3.960 -0.000 0.000 0.251 348 G HA3 0.444 4.404 3.960 -0.000 0.000 0.251 348 G C -0.341 174.592 174.900 0.055 0.000 1.219 348 G CA 0.226 45.352 45.100 0.044 0.000 0.943 348 G HN 1.030 nan 8.290 nan 0.000 0.465 349 A N 2.946 125.801 122.820 0.057 0.000 2.393 349 A HA 0.639 4.959 4.320 -0.000 0.000 0.306 349 A C -0.523 177.116 177.584 0.092 0.000 1.050 349 A CA -0.807 51.277 52.037 0.079 0.000 0.724 349 A CB 1.168 20.203 19.000 0.059 0.000 1.248 349 A HN 0.899 nan 8.150 nan 0.000 0.424 353 G N 0.925 109.501 108.800 -0.373 0.000 2.159 353 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.227 353 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.227 353 G C -0.599 173.716 174.900 -0.975 0.000 0.986 353 G CA -0.097 44.623 45.100 -0.632 0.000 0.651 353 G HN 0.527 nan 8.290 nan 0.000 0.523 354 Y N -0.978 119.247 120.300 -0.124 0.000 2.425 354 Y HA 0.636 5.186 4.550 -0.000 0.000 0.344 354 Y C 1.048 176.908 175.900 -0.067 0.000 0.969 354 Y CA -0.145 57.884 58.100 -0.117 0.000 1.052 354 Y CB 1.345 39.699 38.460 -0.176 0.000 1.215 354 Y HN 0.167 nan 8.280 nan 0.000 0.451 355 E N 0.831 121.106 120.200 0.126 0.000 2.216 355 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 355 E C -0.185 176.469 176.600 0.090 0.000 0.988 355 E CA 1.214 57.669 56.400 0.091 0.000 0.834 355 E CB -0.072 29.666 29.700 0.063 0.000 0.772 355 E HN 0.636 nan 8.360 nan 0.000 0.479 356 D N 0.785 121.231 120.400 0.076 0.000 2.198 356 D HA 0.293 4.933 4.640 -0.000 0.000 0.247 356 D C -0.933 175.384 176.300 0.027 0.000 1.010 356 D CA -0.617 53.410 54.000 0.045 0.000 0.880 356 D CB 1.345 42.150 40.800 0.007 0.000 1.209 356 D HN 0.085 nan 8.370 nan 0.000 0.451 357 D N 0.336 120.763 120.400 0.045 0.000 2.378 357 D HA 0.178 4.818 4.640 -0.000 0.000 0.238 357 D C 0.180 176.478 176.300 -0.003 0.000 1.180 357 D CA 0.042 54.063 54.000 0.036 0.000 0.895 357 D CB 1.117 41.957 40.800 0.065 0.000 1.192 357 D HN 0.101 nan 8.370 nan 0.000 0.438 358 V N -0.893 119.009 119.914 -0.020 0.000 2.960 358 V HA 0.718 4.838 4.120 -0.000 0.000 0.315 358 V C -0.298 175.803 176.094 0.011 0.000 1.087 358 V CA -0.849 61.431 62.300 -0.033 0.000 0.982 358 V CB 1.912 33.672 31.823 -0.104 0.000 1.039 358 V HN 0.530 nan 8.190 nan 0.000 0.437 362 A N 1.591 124.436 122.820 0.041 0.000 3.448 362 A HA 0.596 4.916 4.320 -0.000 0.000 0.232 362 A C 0.511 178.104 177.584 0.016 0.000 1.018 362 A CA 0.425 52.489 52.037 0.045 0.000 0.996 362 A CB -0.273 18.757 19.000 0.051 0.000 1.283 362 A HN 2.161 nan 8.150 nan 0.000 0.586 363 G N 1.718 110.522 108.800 0.007 0.000 3.209 363 G HA2 0.444 4.404 3.960 -0.000 0.000 0.274 363 G HA3 0.444 4.404 3.960 -0.000 0.000 0.274 363 G C 0.307 175.163 174.900 -0.073 0.000 0.850 363 G CA 0.590 45.665 45.100 -0.041 0.000 1.907 363 G HN 0.759 nan 8.290 nan 0.000 0.591 364 T N -2.224 112.290 114.554 -0.067 0.000 2.932 364 T HA 0.519 4.869 4.350 -0.000 0.000 0.289 364 T C 0.890 175.519 174.700 -0.119 0.000 1.039 364 T CA -0.794 61.273 62.100 -0.054 0.000 1.024 364 T CB 1.401 70.313 68.868 0.073 0.000 1.090 364 T HN 0.000 nan 8.240 nan 0.000 0.496 365 F N 0.329 120.314 119.950 0.057 0.000 2.146 365 F HA 0.234 4.761 4.527 -0.000 0.000 0.298 365 F C 1.105 176.936 175.800 0.052 0.000 1.096 365 F CA 0.628 58.657 58.000 0.048 0.000 1.275 365 F CB 0.027 39.055 39.000 0.045 0.000 1.008 365 F HN 0.361 nan 8.300 nan 0.000 0.480 366 I N 0.955 121.664 120.570 0.232 0.000 2.377 366 I HA 0.124 4.294 4.170 -0.000 0.000 0.293 366 I C 0.232 176.417 176.117 0.114 0.000 0.987 366 I CA -1.001 60.393 61.300 0.157 0.000 1.185 366 I CB 0.911 39.002 38.000 0.152 0.000 1.341 366 I HN 0.083 nan 8.210 nan 0.000 0.455 367 Q N 4.512 124.366 119.800 0.089 0.000 2.244 367 Q HA 0.230 4.570 4.340 -0.000 0.000 0.278 367 Q C 0.983 177.028 176.000 0.074 0.000 1.093 367 Q CA 0.975 56.819 55.803 0.070 0.000 0.916 367 Q CB 0.335 29.107 28.738 0.058 0.000 1.159 367 Q HN 1.008 nan 8.270 nan 0.000 0.384 368 G N 2.639 111.483 108.800 0.075 0.000 2.179 368 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.260 368 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.260 368 G C 0.190 175.146 174.900 0.093 0.000 0.977 368 G CA 0.029 45.177 45.100 0.080 0.000 0.641 368 G HN 0.985 nan 8.290 nan 0.000 0.533 369 A N 0.013 122.896 122.820 0.106 0.000 2.511 369 A HA 0.671 4.991 4.320 -0.000 0.000 0.242 369 A C 1.285 178.956 177.584 0.145 0.000 1.069 369 A CA 1.304 53.416 52.037 0.124 0.000 0.763 369 A CB 0.482 19.569 19.000 0.145 0.000 1.001 369 A HN 0.949 nan 8.150 nan 0.000 0.498 370 S N 1.329 117.126 115.700 0.162 0.000 2.578 370 S HA 0.046 4.516 4.470 -0.000 0.000 0.228 370 S C 1.242 176.007 174.600 0.276 0.000 1.022 370 S CA -0.091 58.249 58.200 0.233 0.000 0.967 370 S CB 0.036 63.432 63.200 0.325 0.000 0.914 370 S HN 0.633 nan 8.310 nan 0.000 0.515 371 L N 2.371 123.732 121.223 0.230 0.000 2.313 371 L HA 0.265 4.605 4.340 -0.000 0.000 0.214 371 L C 0.516 177.506 176.870 0.200 0.000 1.119 371 L CA 1.140 56.115 54.840 0.224 0.000 0.809 371 L CB -0.278 41.902 42.059 0.203 0.000 0.933 371 L HN 0.146 nan 8.230 nan 0.000 0.449 372 E N -0.004 120.318 120.200 0.203 0.000 2.373 372 E HA 0.119 4.469 4.350 -0.000 0.000 0.263 372 E C -0.616 176.099 176.600 0.191 0.000 1.073 372 E CA -0.746 55.784 56.400 0.217 0.000 0.894 372 E CB 1.033 30.870 29.700 0.228 0.000 1.008 372 E HN 0.028 nan 8.360 nan 0.000 0.420 373 L N 2.624 123.966 121.223 0.198 0.000 2.462 373 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 373 L C -0.076 176.866 176.870 0.120 0.000 1.166 373 L CA 0.914 55.828 54.840 0.123 0.000 0.880 373 L CB 0.109 42.168 42.059 0.000 0.000 1.142 373 L HN 0.651 nan 8.230 nan 0.000 0.473 374 T N 2.251 116.872 114.554 0.112 0.000 2.812 374 T HA 0.947 5.297 4.350 -0.000 0.000 0.294 374 T C -0.838 173.940 174.700 0.130 0.000 1.159 374 T CA -0.392 61.777 62.100 0.114 0.000 1.008 374 T CB 1.639 70.582 68.868 0.124 0.000 1.289 374 T HN 1.008 nan 8.240 nan 0.000 0.514 375 A N 1.362 124.267 122.820 0.142 0.000 2.488 375 A HA 0.777 5.097 4.320 -0.000 0.000 0.295 375 A C -1.499 176.193 177.584 0.181 0.000 1.045 375 A CA -0.597 51.550 52.037 0.183 0.000 0.703 375 A CB 1.292 20.421 19.000 0.216 0.000 1.271 375 A HN 1.262 nan 8.150 nan 0.000 0.400 376 D N 0.656 121.194 120.400 0.230 0.000 2.671 376 D HA 0.679 5.318 4.640 -0.000 0.000 0.273 376 D C -0.322 176.167 176.300 0.316 0.000 1.264 376 D CA 0.155 54.287 54.000 0.221 0.000 0.788 376 D CB 1.504 42.417 40.800 0.187 0.000 1.324 376 D HN 1.669 nan 8.370 nan 0.000 0.424 377 G N -0.381 108.553 108.800 0.224 0.000 2.387 377 G HA2 0.496 4.456 3.960 -0.000 0.000 0.294 377 G HA3 0.496 4.456 3.960 -0.000 0.000 0.294 377 G C -3.343 171.600 174.900 0.071 0.000 1.509 377 G CA -0.952 44.288 45.100 0.233 0.000 0.806 377 G HN 0.438 nan 8.290 nan 0.000 0.546 378 P HA 0.406 nan 4.420 nan 0.000 0.285 378 P C -0.069 177.234 177.300 0.005 0.000 1.259 378 P CA -0.329 62.738 63.100 -0.054 0.000 0.794 378 P CB 1.356 32.982 31.700 -0.123 0.000 0.940 379 I N 4.741 125.332 120.570 0.034 0.000 2.243 379 I HA 0.214 4.383 4.170 -0.000 0.000 0.297 379 I C 1.011 177.167 176.117 0.065 0.000 1.161 379 I CA 0.087 61.464 61.300 0.128 0.000 1.298 379 I CB -0.669 37.419 38.000 0.146 0.000 1.475 379 I HN 0.382 nan 8.210 nan 0.000 0.561 380 R N 2.903 123.295 120.500 -0.179 0.000 2.709 380 R HA 0.355 4.694 4.340 -0.000 0.000 0.270 380 R C -1.184 174.519 176.300 -0.994 0.000 1.038 380 R CA -1.043 54.786 56.100 -0.452 0.000 0.872 380 R CB 0.921 31.100 30.300 -0.202 0.000 1.259 380 R HN -0.026 nan 8.270 nan 0.000 0.473 381 E N 2.140 121.793 120.200 -0.911 0.000 2.653 381 E HA -0.015 4.335 4.350 -0.000 0.000 0.264 381 E C -1.553 174.793 176.600 -0.424 0.000 0.949 381 E CA -0.656 55.340 56.400 -0.674 0.000 0.953 381 E CB 0.542 30.107 29.700 -0.225 0.000 0.925 381 E HN 0.440 nan 8.360 nan 0.000 0.475 382 P HA 0.077 nan 4.420 nan 0.000 0.254 382 P C -0.909 176.204 177.300 -0.312 0.000 1.494 382 P CA -0.381 62.480 63.100 -0.398 0.000 0.961 382 P CB -0.045 31.350 31.700 -0.508 0.000 1.493 383 Y N -1.613 118.621 120.300 -0.110 0.000 3.128 383 Y HA -0.217 4.333 4.550 -0.000 0.000 0.187 383 Y C 0.498 176.385 175.900 -0.022 0.000 1.597 383 Y CA 0.170 58.257 58.100 -0.022 0.000 1.183 383 Y CB -2.889 35.595 38.460 0.039 0.000 1.454 383 Y HN 0.257 nan 8.280 nan 0.000 0.460 384 Q N 1.361 121.140 119.800 -0.035 0.000 2.294 384 Q HA 0.541 4.881 4.340 -0.000 0.000 0.257 384 Q C -1.016 174.951 176.000 -0.054 0.000 0.955 384 Q CA -0.874 54.852 55.803 -0.129 0.000 0.936 384 Q CB 0.834 29.445 28.738 -0.210 0.000 1.188 384 Q HN 0.444 nan 8.270 nan 0.000 0.420 385 L N 5.186 126.362 121.223 -0.079 0.000 2.333 385 L HA 0.397 4.737 4.340 -0.000 0.000 0.280 385 L C -1.724 175.065 176.870 -0.135 0.000 1.004 385 L CA -0.449 54.414 54.840 0.038 0.000 0.820 385 L CB 1.152 43.345 42.059 0.223 0.000 1.247 385 L HN 0.556 nan 8.230 nan 0.000 0.416 386 Y N 4.539 124.883 120.300 0.073 0.000 2.404 386 Y HA 0.492 5.042 4.550 -0.000 0.000 0.344 386 Y C -0.039 175.897 175.900 0.059 0.000 0.995 386 Y CA -0.319 57.797 58.100 0.027 0.000 1.201 386 Y CB 1.094 39.556 38.460 0.002 0.000 1.151 386 Y HN 0.263 nan 8.280 nan 0.000 0.517 387 V N 5.299 125.292 119.914 0.132 0.000 2.419 387 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 387 V C -0.589 175.569 176.094 0.107 0.000 1.017 387 V CA -0.672 61.721 62.300 0.156 0.000 0.844 387 V CB 0.903 32.854 31.823 0.213 0.000 1.011 387 V HN 0.830 nan 8.190 nan 0.000 0.429 388 Q N 3.458 123.315 119.800 0.094 0.000 2.685 388 Q HA 0.795 5.135 4.340 -0.000 0.000 0.301 388 Q C 0.076 176.115 176.000 0.067 0.000 0.924 388 Q CA -0.386 55.446 55.803 0.049 0.000 0.755 388 Q CB 2.322 31.042 28.738 -0.032 0.000 1.470 388 Q HN 1.248 nan 8.270 nan 0.000 0.434 389 G N -0.991 107.846 108.800 0.062 0.000 2.741 389 G HA2 0.317 4.277 3.960 -0.000 0.000 0.222 389 G HA3 0.317 4.277 3.960 -0.000 0.000 0.222 389 G C 0.100 175.065 174.900 0.108 0.000 1.364 389 G CA -0.070 45.094 45.100 0.108 0.000 0.866 389 G HN 2.034 nan 8.290 nan 0.000 0.555 390 G N -2.528 106.358 108.800 0.143 0.000 2.677 390 G HA2 0.387 4.347 3.960 -0.000 0.000 0.321 390 G HA3 0.387 4.347 3.960 -0.000 0.000 0.321 390 G C 0.482 175.490 174.900 0.181 0.000 1.449 390 G CA 0.269 45.470 45.100 0.168 0.000 1.064 390 G HN 1.391 nan 8.290 nan 0.000 0.627 391 L N 0.489 121.849 121.223 0.230 0.000 2.217 391 L HA 0.156 4.496 4.340 -0.000 0.000 0.211 391 L C 1.770 178.738 176.870 0.164 0.000 1.107 391 L CA 1.776 56.726 54.840 0.184 0.000 0.783 391 L CB -0.213 41.956 42.059 0.183 0.000 0.919 391 L HN 0.829 nan 8.230 nan 0.000 0.442 392 T N -6.179 108.488 114.554 0.189 0.000 2.909 392 T HA 0.179 4.529 4.350 -0.000 0.000 0.299 392 T C 0.330 175.146 174.700 0.193 0.000 1.073 392 T CA -0.678 61.524 62.100 0.170 0.000 0.999 392 T CB 1.620 70.576 68.868 0.148 0.000 1.098 392 T HN 0.003 nan 8.240 nan 0.000 0.477 393 Y N 1.937 122.236 120.300 -0.002 0.000 2.274 393 Y HA 0.013 4.563 4.550 -0.000 0.000 0.290 393 Y C 1.933 177.780 175.900 -0.089 0.000 1.145 393 Y CA 1.596 59.661 58.100 -0.058 0.000 1.203 393 Y CB -0.500 37.913 38.460 -0.077 0.000 0.984 393 Y HN 0.834 nan 8.280 nan 0.000 0.533 394 E N -0.995 119.180 120.200 -0.042 0.000 2.058 394 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 394 E C 2.322 178.893 176.600 -0.049 0.000 0.997 394 E CA 1.692 58.011 56.400 -0.135 0.000 0.801 394 E CB -0.664 29.010 29.700 -0.043 0.000 0.746 394 E HN 0.678 nan 8.360 nan 0.000 0.450 395 H N -0.216 118.826 119.070 -0.047 0.000 2.353 395 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 395 H C 1.816 177.126 175.328 -0.029 0.000 1.090 395 H CA 1.423 57.462 56.048 -0.015 0.000 1.327 395 H CB 0.246 30.034 29.762 0.043 0.000 1.383 395 H HN 0.047 nan 8.280 nan 0.000 0.508 396 V N 1.243 121.102 119.914 -0.092 0.000 2.358 396 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 396 V C 2.410 178.399 176.094 -0.175 0.000 1.047 396 V CA 1.804 64.027 62.300 -0.128 0.000 1.035 396 V CB -0.396 31.454 31.823 0.044 0.000 0.658 396 V HN 0.365 nan 8.190 nan 0.000 0.452 397 K N -0.080 120.073 120.400 -0.411 0.000 2.026 397 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 397 K C 2.071 178.531 176.600 -0.233 0.000 1.048 397 K CA 1.696 57.568 56.287 -0.692 0.000 0.929 397 K CB -0.335 31.564 32.500 -1.002 0.000 0.713 397 K HN 0.388 nan 8.250 nan 0.000 0.439 398 I N 0.863 121.338 120.570 -0.158 0.000 2.179 398 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 398 I C 2.512 178.607 176.117 -0.038 0.000 1.088 398 I CA 1.237 62.503 61.300 -0.057 0.000 1.357 398 I CB -0.339 37.661 38.000 0.001 0.000 1.051 398 I HN 0.151 nan 8.210 nan 0.000 0.409 399 A N 0.171 122.949 122.820 -0.070 0.000 1.898 399 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 399 A C 2.406 179.926 177.584 -0.107 0.000 1.181 399 A CA 1.514 53.488 52.037 -0.106 0.000 0.620 399 A CB -0.845 18.022 19.000 -0.220 0.000 0.819 399 A HN 0.233 nan 8.150 nan 0.000 0.442 400 V N -0.313 119.601 119.914 0.000 0.000 2.379 400 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 400 V C 2.713 178.853 176.094 0.075 0.000 1.044 400 V CA 2.345 64.712 62.300 0.111 0.000 1.036 400 V CB -1.170 30.881 31.823 0.380 0.000 0.664 400 V HN 0.589 nan 8.190 nan 0.000 0.453 401 T N -0.131 114.496 114.554 0.121 0.000 2.746 401 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 401 T C 2.071 176.745 174.700 -0.043 0.000 1.039 401 T CA 1.568 63.711 62.100 0.071 0.000 1.142 401 T CB -0.230 68.701 68.868 0.105 0.000 0.866 401 T HN 0.425 nan 8.240 nan 0.000 0.444 402 R N 0.869 121.325 120.500 -0.072 0.000 2.092 402 R HA 0.108 4.448 4.340 -0.000 0.000 0.231 402 R C 2.838 179.018 176.300 -0.199 0.000 1.119 402 R CA 1.129 57.162 56.100 -0.111 0.000 0.970 402 R CB -0.423 29.821 30.300 -0.093 0.000 0.864 402 R HN 0.352 nan 8.270 nan 0.000 0.440 403 A N 1.277 123.894 122.820 -0.339 0.000 1.933 403 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 403 A C 2.126 179.471 177.584 -0.398 0.000 1.175 403 A CA 1.183 52.822 52.037 -0.663 0.000 0.628 403 A CB -0.437 17.588 19.000 -1.625 0.000 0.814 403 A HN 0.168 nan 8.150 nan 0.000 0.444 404 I N -0.537 119.917 120.570 -0.195 0.000 2.202 404 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 404 I C 2.439 178.446 176.117 -0.184 0.000 1.091 404 I CA 1.653 62.869 61.300 -0.140 0.000 1.368 404 I CB -0.491 37.285 38.000 -0.373 0.000 1.058 404 I HN 0.396 nan 8.210 nan 0.000 0.410 405 E N 0.465 120.568 120.200 -0.161 0.000 2.204 405 E HA -0.232 4.117 4.350 -0.000 0.000 0.195 405 E C 1.797 178.349 176.600 -0.080 0.000 0.990 405 E CA 0.990 57.329 56.400 -0.102 0.000 0.821 405 E CB -0.216 29.444 29.700 -0.067 0.000 0.750 405 E HN 0.467 nan 8.360 nan 0.000 0.477 406 N N -0.112 118.526 118.700 -0.104 0.000 2.424 406 N HA -0.064 4.676 4.740 -0.000 0.000 0.178 406 N C 1.321 176.790 175.510 -0.069 0.000 1.060 406 N CA 1.110 54.107 53.050 -0.089 0.000 0.901 406 N CB 0.407 38.821 38.487 -0.122 0.000 0.979 406 N HN 0.114 nan 8.380 nan 0.000 0.451 407 S N -1.030 114.642 115.700 -0.047 0.000 2.651 407 S HA 0.322 4.792 4.470 -0.000 0.000 0.259 407 S C 0.593 175.201 174.600 0.014 0.000 1.073 407 S CA -0.584 57.604 58.200 -0.021 0.000 1.090 407 S CB 0.396 63.596 63.200 -0.002 0.000 1.042 407 S HN 0.008 nan 8.310 nan 0.000 0.581 408 L N 0.000 121.239 121.223 0.027 0.000 2.949 408 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 408 L CA 0.000 54.875 54.840 0.058 0.000 0.813 408 L CB 0.000 42.100 42.059 0.068 0.000 0.961 408 L HN 0.000 nan 8.230 nan 0.000 0.502