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 1gde_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALSDRLELVS ASEIRKLFDI AAGMKDVISL GIGEPDFDTP QHIKEYAKEA DATA SEQUENCE LDKGLTHYGP NIGLLELREA IAEKLKKQNG IEADPKTEIM VLLGANQAFL DATA SEQUENCE MGLSAFLKDG EEVLIPTPAF VSYAPAVILA GGKPVEVPTY EEDEFRLNVD DATA SEQUENCE ELKKYVTDKT RALIINSPCN PTGAVLTKKD LEEIADFVVE HDLIVISDEV DATA SEQUENCE YEHFIYDDAR HYSIASLDGM FERTITVNGF SKTFAMTGWR LGFVAAPSWI DATA SEQUENCE IERMVKFQMY NATCPVTFIQ YAAAKALKDE RSWKAVEEMR KEYDRRRKLV DATA SEQUENCE WKRLNEMGLP TVKPKGAFYI FPRIRDTGLT SKKFSELMLK EARVAVVPGS DATA SEQUENCE AFGKAGEGYV RISYATAYEK LEEAMDRMER VLKERKLV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.001 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 L N 0.943 122.167 121.223 0.002 0.000 2.079 3 L HA -0.210 4.117 4.340 -0.022 0.000 0.210 3 L C 2.901 179.777 176.870 0.010 0.000 1.081 3 L CA 2.364 57.211 54.840 0.011 0.000 0.752 3 L CB -0.280 41.789 42.059 0.016 0.000 0.896 3 L HN 1.010 nan 8.230 nan 0.000 0.433 4 S N -1.007 114.696 115.700 0.005 0.000 2.368 4 S HA -0.214 4.243 4.470 -0.022 0.000 0.225 4 S C 1.526 176.127 174.600 0.002 0.000 1.030 4 S CA 1.394 59.596 58.200 0.004 0.000 0.999 4 S CB -0.472 62.729 63.200 0.001 0.000 0.844 4 S HN 0.446 nan 8.310 nan 0.000 0.459 5 D N 1.517 121.918 120.400 0.001 0.000 2.144 5 D HA -0.040 4.587 4.640 -0.022 0.000 0.200 5 D C 2.196 178.496 176.300 0.001 0.000 0.978 5 D CA 0.798 54.798 54.000 0.000 0.000 0.833 5 D CB -0.192 40.608 40.800 0.000 0.000 0.961 5 D HN 0.320 nan 8.370 nan 0.000 0.470 6 R N 0.610 121.112 120.500 0.003 0.000 2.075 6 R HA -0.056 4.271 4.340 -0.022 0.000 0.232 6 R C 2.357 178.657 176.300 0.001 0.000 1.126 6 R CA 0.226 56.328 56.100 0.004 0.000 0.963 6 R CB -1.116 29.190 30.300 0.010 0.000 0.858 6 R HN 0.207 nan 8.270 nan 0.000 0.435 7 L N 2.052 123.277 121.223 0.003 0.000 2.083 7 L HA -0.119 4.208 4.340 -0.022 0.000 0.209 7 L C 1.871 178.736 176.870 -0.007 0.000 1.083 7 L CA 1.789 56.629 54.840 -0.000 0.000 0.752 7 L CB -0.388 41.674 42.059 0.005 0.000 0.899 7 L HN 0.051 nan 8.230 nan 0.000 0.433 8 E N -0.509 119.688 120.200 -0.006 0.000 2.204 8 E HA -0.153 4.184 4.350 -0.022 0.000 0.194 8 E C 2.278 178.871 176.600 -0.012 0.000 0.989 8 E CA 0.963 57.358 56.400 -0.008 0.000 0.824 8 E CB -0.320 29.376 29.700 -0.006 0.000 0.756 8 E HN 0.512 nan 8.360 nan 0.000 0.477 9 L N 0.570 121.787 121.223 -0.011 0.000 2.313 9 L HA -0.001 4.326 4.340 -0.022 0.000 0.214 9 L C 0.759 177.616 176.870 -0.021 0.000 1.119 9 L CA 0.074 54.907 54.840 -0.013 0.000 0.809 9 L CB 0.080 42.134 42.059 -0.008 0.000 0.933 9 L HN -0.145 nan 8.230 nan 0.000 0.449 10 V N 1.388 121.287 119.914 -0.025 0.000 2.479 10 V HA -0.002 4.104 4.120 -0.022 0.000 0.281 10 V C 0.789 176.855 176.094 -0.047 0.000 1.031 10 V CA -0.316 61.960 62.300 -0.040 0.000 1.038 10 V CB 0.774 32.572 31.823 -0.042 0.000 0.981 10 V HN 0.367 nan 8.190 nan 0.000 0.478 11 S N 4.916 120.581 115.700 -0.057 0.000 2.585 11 S HA 0.586 5.043 4.470 -0.022 0.000 0.273 11 S C 0.345 174.901 174.600 -0.075 0.000 1.339 11 S CA -0.285 57.879 58.200 -0.060 0.000 1.028 11 S CB 1.068 64.230 63.200 -0.063 0.000 0.906 11 S HN 1.245 nan 8.310 nan 0.000 0.528 12 A N 1.906 124.687 122.820 -0.066 0.000 2.483 12 A HA 0.420 4.727 4.320 -0.022 0.000 0.238 12 A C 0.671 178.194 177.584 -0.101 0.000 1.070 12 A CA -0.265 51.729 52.037 -0.072 0.000 0.770 12 A CB -0.198 18.770 19.000 -0.054 0.000 1.008 12 A HN 1.048 nan 8.150 nan 0.000 0.497 13 S N 0.686 116.315 115.700 -0.118 0.000 2.488 13 S HA 0.093 4.550 4.470 -0.022 0.000 0.278 13 S C 1.018 175.525 174.600 -0.154 0.000 1.259 13 S CA -0.176 57.925 58.200 -0.164 0.000 1.061 13 S CB -0.005 63.085 63.200 -0.184 0.000 0.910 13 S HN 0.702 nan 8.310 nan 0.000 0.491 14 E N 3.924 124.019 120.200 -0.176 0.000 2.204 14 E HA -0.094 4.243 4.350 -0.022 0.000 0.194 14 E C 1.493 178.008 176.600 -0.142 0.000 0.989 14 E CA 1.015 57.333 56.400 -0.138 0.000 0.824 14 E CB -0.024 29.588 29.700 -0.146 0.000 0.756 14 E HN 0.766 nan 8.360 nan 0.000 0.477 15 I N 1.326 121.754 120.570 -0.236 0.000 2.202 15 I HA -0.268 3.889 4.170 -0.022 0.000 0.242 15 I C 2.698 178.592 176.117 -0.371 0.000 1.091 15 I CA 1.221 62.327 61.300 -0.323 0.000 1.368 15 I CB -0.333 37.393 38.000 -0.457 0.000 1.058 15 I HN 0.088 nan 8.210 nan 0.000 0.410 16 R N 1.793 122.121 120.500 -0.286 0.000 2.115 16 R HA -0.130 4.197 4.340 -0.022 0.000 0.230 16 R C 1.985 178.281 176.300 -0.006 0.000 1.111 16 R CA 1.187 57.191 56.100 -0.159 0.000 0.976 16 R CB -0.440 29.796 30.300 -0.106 0.000 0.870 16 R HN 0.246 nan 8.270 nan 0.000 0.445 17 K N 0.968 121.354 120.400 -0.023 0.000 2.057 17 K HA -0.081 4.226 4.320 -0.022 0.000 0.207 17 K C 2.172 178.817 176.600 0.075 0.000 1.049 17 K CA 1.442 57.740 56.287 0.018 0.000 0.931 17 K CB -0.266 32.229 32.500 -0.007 0.000 0.714 17 K HN 0.200 nan 8.250 nan 0.000 0.440 18 L N 0.284 121.572 121.223 0.108 0.000 2.017 18 L HA -0.159 4.168 4.340 -0.022 0.000 0.208 18 L C 2.000 179.060 176.870 0.317 0.000 1.073 18 L CA 1.597 56.557 54.840 0.200 0.000 0.745 18 L CB -0.202 42.007 42.059 0.250 0.000 0.894 18 L HN 0.101 nan 8.230 nan 0.000 0.432 19 F N 0.776 120.734 119.950 0.013 0.000 2.234 19 F HA -0.179 4.335 4.527 -0.022 0.000 0.299 19 F C 2.368 178.175 175.800 0.012 0.000 1.087 19 F CA 0.779 58.790 58.000 0.017 0.000 1.340 19 F CB -0.855 38.158 39.000 0.022 0.000 1.031 19 F HN 0.213 nan 8.300 nan 0.000 0.500 20 D N 0.260 120.778 120.400 0.197 0.000 2.084 20 D HA -0.139 4.488 4.640 -0.022 0.000 0.196 20 D C 2.550 178.890 176.300 0.067 0.000 0.985 20 D CA 1.281 55.344 54.000 0.104 0.000 0.826 20 D CB -0.459 40.384 40.800 0.071 0.000 0.978 20 D HN 0.203 nan 8.370 nan 0.000 0.456 21 I N 1.192 121.801 120.570 0.064 0.000 2.142 21 I HA -0.227 3.930 4.170 -0.022 0.000 0.240 21 I C 2.404 178.533 176.117 0.021 0.000 1.078 21 I CA 1.149 62.471 61.300 0.037 0.000 1.343 21 I CB -0.337 37.684 38.000 0.036 0.000 1.046 21 I HN -0.090 nan 8.210 nan 0.000 0.405 22 A N 0.730 123.563 122.820 0.021 0.000 2.125 22 A HA -0.043 4.264 4.320 -0.022 0.000 0.219 22 A C 2.488 180.048 177.584 -0.041 0.000 1.156 22 A CA 1.466 53.491 52.037 -0.021 0.000 0.671 22 A CB -0.635 18.333 19.000 -0.053 0.000 0.794 22 A HN 0.454 nan 8.150 nan 0.000 0.459 23 A N -0.302 122.507 122.820 -0.019 0.000 1.865 23 A HA 0.084 4.391 4.320 -0.022 0.000 0.217 23 A C 2.327 179.902 177.584 -0.016 0.000 1.191 23 A CA 1.863 53.889 52.037 -0.020 0.000 0.623 23 A CB -1.230 17.777 19.000 0.013 0.000 0.826 23 A HN 0.749 nan 8.150 nan 0.000 0.444 24 G N -1.350 107.446 108.800 -0.006 0.000 2.623 24 G HA2 0.222 4.169 3.960 -0.022 0.000 0.214 24 G HA3 0.222 4.169 3.960 -0.022 0.000 0.214 24 G C 0.741 175.634 174.900 -0.012 0.000 1.138 24 G CA -0.038 45.058 45.100 -0.007 0.000 0.794 24 G HN 0.463 nan 8.290 nan 0.000 0.535 25 M N 0.850 120.441 119.600 -0.016 0.000 2.228 25 M HA 0.300 4.766 4.480 -0.022 0.000 0.351 25 M C -0.134 176.152 176.300 -0.023 0.000 1.233 25 M CA -0.072 55.216 55.300 -0.019 0.000 1.129 25 M CB 1.127 33.715 32.600 -0.021 0.000 1.604 25 M HN -0.199 nan 8.290 nan 0.000 0.457 26 K N 1.609 121.997 120.400 -0.020 0.000 2.098 26 K HA 0.183 4.490 4.320 -0.022 0.000 0.261 26 K C -0.123 176.463 176.600 -0.023 0.000 0.987 26 K CA 0.107 56.382 56.287 -0.021 0.000 0.916 26 K CB 0.652 33.142 32.500 -0.016 0.000 1.039 26 K HN 0.639 nan 8.250 nan 0.000 0.455 27 D N -0.308 120.078 120.400 -0.024 0.000 2.981 27 D HA -0.152 4.475 4.640 -0.022 0.000 0.223 27 D C -0.886 175.397 176.300 -0.028 0.000 1.151 27 D CA 0.570 54.556 54.000 -0.024 0.000 0.827 27 D CB -1.382 39.406 40.800 -0.020 0.000 1.101 27 D HN 0.102 nan 8.370 nan 0.000 0.426 28 V N 1.303 121.196 119.914 -0.035 0.000 2.465 28 V HA 0.333 4.440 4.120 -0.022 0.000 0.279 28 V C 1.078 177.145 176.094 -0.045 0.000 1.045 28 V CA -0.489 61.787 62.300 -0.040 0.000 0.938 28 V CB 1.858 33.651 31.823 -0.050 0.000 0.986 28 V HN 0.043 nan 8.190 nan 0.000 0.467 29 I N 3.877 124.426 120.570 -0.036 0.000 2.304 29 I HA 0.231 4.388 4.170 -0.022 0.000 0.291 29 I C 0.564 176.661 176.117 -0.034 0.000 1.018 29 I CA 0.147 61.427 61.300 -0.033 0.000 1.260 29 I CB 1.534 39.522 38.000 -0.021 0.000 1.390 29 I HN 0.626 nan 8.210 nan 0.000 0.475 30 S N 6.525 122.192 115.700 -0.055 0.000 2.474 30 S HA 0.312 4.769 4.470 -0.022 0.000 0.276 30 S C 0.204 174.804 174.600 -0.001 0.000 1.227 30 S CA -0.400 57.762 58.200 -0.063 0.000 1.050 30 S CB 0.453 63.560 63.200 -0.155 0.000 0.939 30 S HN 0.488 nan 8.310 nan 0.000 0.490 31 L N 5.297 126.553 121.223 0.055 0.000 3.014 31 L HA 0.447 4.774 4.340 -0.022 0.000 0.263 31 L C 1.545 178.531 176.870 0.192 0.000 1.207 31 L CA 0.309 55.216 54.840 0.110 0.000 1.017 31 L CB 0.515 42.642 42.059 0.114 0.000 1.360 31 L HN 0.855 nan 8.230 nan 0.000 0.560 32 G N -0.810 108.123 108.800 0.221 0.000 3.324 32 G HA2 0.244 4.191 3.960 -0.022 0.000 0.251 32 G HA3 0.244 4.191 3.960 -0.022 0.000 0.251 32 G C 0.445 175.649 174.900 0.507 0.000 1.072 32 G CA -0.048 45.283 45.100 0.386 0.000 0.787 32 G HN 0.215 nan 8.290 nan 0.000 0.537 33 I N 1.715 122.505 120.570 0.365 0.000 2.379 33 I HA 0.386 4.543 4.170 -0.022 0.000 0.290 33 I C 1.047 177.385 176.117 0.370 0.000 1.063 33 I CA -0.411 61.113 61.300 0.373 0.000 1.351 33 I CB 1.593 39.707 38.000 0.189 0.000 1.410 33 I HN -0.045 nan 8.210 nan 0.000 0.505 34 G N 5.922 114.994 108.800 0.454 0.000 3.636 34 G HA2 0.445 4.392 3.960 -0.022 0.000 0.260 34 G HA3 0.445 4.392 3.960 -0.022 0.000 0.260 34 G C -0.108 175.117 174.900 0.542 0.000 1.014 34 G CA -0.203 45.273 45.100 0.627 0.000 1.797 34 G HN 0.804 nan 8.290 nan 0.000 0.637 35 E N -0.153 120.252 120.200 0.342 0.000 2.390 35 E HA 0.433 4.770 4.350 -0.022 0.000 0.280 35 E C -3.225 173.320 176.600 -0.091 0.000 0.992 35 E CA -2.184 54.361 56.400 0.242 0.000 0.790 35 E CB 1.331 31.159 29.700 0.212 0.000 1.248 35 E HN -0.068 nan 8.360 nan 0.000 0.447 36 P HA 0.013 nan 4.420 nan 0.000 0.265 36 P C -0.157 177.092 177.300 -0.084 0.000 1.193 36 P CA 0.089 63.138 63.100 -0.084 0.000 0.765 36 P CB 0.501 32.336 31.700 0.225 0.000 0.823 37 D N 2.219 122.458 120.400 -0.268 0.000 2.333 37 D HA -0.045 4.582 4.640 -0.022 0.000 0.208 37 D C 0.306 176.467 176.300 -0.232 0.000 0.984 37 D CA 0.354 54.189 54.000 -0.275 0.000 0.873 37 D CB -0.233 40.340 40.800 -0.378 0.000 0.935 37 D HN 0.224 nan 8.370 nan 0.000 0.521 38 F N 1.894 121.823 119.950 -0.035 0.000 2.450 38 F HA 0.173 4.688 4.527 -0.020 0.000 0.339 38 F C 1.349 177.167 175.800 0.030 0.000 1.146 38 F CA -0.378 57.609 58.000 -0.021 0.000 1.267 38 F CB 0.390 39.360 39.000 -0.051 0.000 1.178 38 F HN -0.237 nan 8.300 nan 0.000 0.585 39 D N 0.262 120.806 120.400 0.239 0.000 2.348 39 D HA 0.119 4.746 4.640 -0.022 0.000 0.249 39 D C -0.427 175.976 176.300 0.171 0.000 1.110 39 D CA -0.133 53.976 54.000 0.181 0.000 0.967 39 D CB 1.295 42.176 40.800 0.136 0.000 1.139 39 D HN 0.423 nan 8.370 nan 0.000 0.466 40 T N 2.784 117.446 114.554 0.181 0.000 2.916 40 T HA 0.177 4.513 4.350 -0.022 0.000 0.303 40 T C -2.164 172.542 174.700 0.010 0.000 1.025 40 T CA -0.836 61.321 62.100 0.095 0.000 1.142 40 T CB 0.805 69.791 68.868 0.197 0.000 0.947 40 T HN 0.200 nan 8.240 nan 0.000 0.544 41 P HA 0.030 nan 4.420 nan 0.000 0.262 41 P C 0.732 177.936 177.300 -0.161 0.000 1.182 41 P CA 0.045 63.058 63.100 -0.146 0.000 0.761 41 P CB 0.483 32.016 31.700 -0.278 0.000 0.795 42 Q N 3.961 123.736 119.800 -0.041 0.000 2.133 42 Q HA -0.273 4.054 4.340 -0.022 0.000 0.208 42 Q C 1.922 177.879 176.000 -0.071 0.000 0.991 42 Q CA 2.044 57.835 55.803 -0.021 0.000 0.867 42 Q CB -0.704 28.040 28.738 0.010 0.000 0.911 42 Q HN 0.615 nan 8.270 nan 0.000 0.417 43 H N -1.044 117.938 119.070 -0.147 0.000 2.421 43 H HA -0.085 4.458 4.556 -0.022 0.000 0.298 43 H C 1.903 177.071 175.328 -0.268 0.000 1.087 43 H CA 1.526 57.419 56.048 -0.259 0.000 1.330 43 H CB -0.455 29.140 29.762 -0.279 0.000 1.388 43 H HN 0.404 nan 8.280 nan 0.000 0.526 44 I N 1.038 121.214 120.570 -0.657 0.000 2.353 44 I HA -0.175 3.982 4.170 -0.022 0.000 0.248 44 I C 2.507 178.632 176.117 0.013 0.000 1.119 44 I CA 0.901 61.987 61.300 -0.357 0.000 1.417 44 I CB -0.166 37.451 38.000 -0.637 0.000 1.078 44 I HN 0.124 nan 8.210 nan 0.000 0.421 45 K N 0.625 121.068 120.400 0.071 0.000 2.097 45 K HA -0.160 4.147 4.320 -0.022 0.000 0.206 45 K C 2.030 178.724 176.600 0.156 0.000 1.049 45 K CA 1.097 57.545 56.287 0.269 0.000 0.933 45 K CB -0.060 32.548 32.500 0.181 0.000 0.717 45 K HN 0.216 nan 8.250 nan 0.000 0.442 46 E N 0.281 120.492 120.200 0.019 0.000 2.110 46 E HA -0.172 4.165 4.350 -0.022 0.000 0.193 46 E C 1.936 178.563 176.600 0.046 0.000 0.988 46 E CA 1.341 57.723 56.400 -0.030 0.000 0.804 46 E CB -0.303 29.311 29.700 -0.144 0.000 0.745 46 E HN 0.497 nan 8.360 nan 0.000 0.458 47 Y N 0.693 121.062 120.300 0.115 0.000 2.293 47 Y HA -0.160 4.378 4.550 -0.021 0.000 0.291 47 Y C 2.447 178.524 175.900 0.294 0.000 1.137 47 Y CA 0.602 58.815 58.100 0.188 0.000 1.202 47 Y CB -0.057 38.455 38.460 0.088 0.000 0.990 47 Y HN 0.052 nan 8.280 nan 0.000 0.537 48 A N 0.367 123.447 122.820 0.434 0.000 1.897 48 A HA -0.158 4.149 4.320 -0.022 0.000 0.215 48 A C 2.051 179.749 177.584 0.190 0.000 1.181 48 A CA 1.389 53.673 52.037 0.411 0.000 0.620 48 A CB -0.352 18.937 19.000 0.482 0.000 0.821 48 A HN 0.346 nan 8.150 nan 0.000 0.443 49 K N -0.366 120.103 120.400 0.115 0.000 2.097 49 K HA -0.162 4.145 4.320 -0.022 0.000 0.205 49 K C 2.065 178.663 176.600 -0.003 0.000 1.050 49 K CA 1.449 57.738 56.287 0.003 0.000 0.938 49 K CB -0.095 32.407 32.500 0.004 0.000 0.718 49 K HN 0.721 nan 8.250 nan 0.000 0.442 50 E N 0.952 121.200 120.200 0.080 0.000 2.106 50 E HA -0.162 4.175 4.350 -0.022 0.000 0.192 50 E C 1.924 178.491 176.600 -0.056 0.000 0.984 50 E CA 0.941 57.382 56.400 0.068 0.000 0.806 50 E CB -0.011 29.822 29.700 0.222 0.000 0.750 50 E HN 0.297 nan 8.360 nan 0.000 0.458 51 A N 1.041 123.813 122.820 -0.079 0.000 1.930 51 A HA -0.113 4.194 4.320 -0.022 0.000 0.217 51 A C 2.182 179.649 177.584 -0.196 0.000 1.175 51 A CA 0.936 52.775 52.037 -0.330 0.000 0.627 51 A CB -0.565 18.362 19.000 -0.121 0.000 0.815 51 A HN 0.324 nan 8.150 nan 0.000 0.443 52 L N -0.472 120.633 121.223 -0.195 0.000 2.046 52 L HA -0.183 4.144 4.340 -0.022 0.000 0.208 52 L C 1.927 178.677 176.870 -0.200 0.000 1.077 52 L CA 1.393 56.046 54.840 -0.312 0.000 0.747 52 L CB -0.551 41.261 42.059 -0.412 0.000 0.896 52 L HN 0.311 nan 8.230 nan 0.000 0.432 53 D N 0.119 120.434 120.400 -0.142 0.000 2.178 53 D HA -0.146 4.481 4.640 -0.022 0.000 0.202 53 D C 1.919 178.165 176.300 -0.090 0.000 0.974 53 D CA 1.085 55.026 54.000 -0.098 0.000 0.841 53 D CB -0.024 40.739 40.800 -0.063 0.000 0.953 53 D HN 0.287 nan 8.370 nan 0.000 0.478 54 K N -0.217 120.111 120.400 -0.121 0.000 2.525 54 K HA 0.124 4.431 4.320 -0.022 0.000 0.192 54 K C 0.992 177.545 176.600 -0.078 0.000 1.029 54 K CA 0.439 56.659 56.287 -0.112 0.000 1.029 54 K CB 0.432 32.813 32.500 -0.199 0.000 0.814 54 K HN 0.109 nan 8.250 nan 0.000 0.503 55 G N 1.888 110.639 108.800 -0.083 0.000 2.176 55 G HA2 -0.251 3.696 3.960 -0.022 0.000 0.252 55 G HA3 -0.251 3.696 3.960 -0.022 0.000 0.252 55 G C 0.040 174.937 174.900 -0.005 0.000 1.024 55 G CA -0.217 44.857 45.100 -0.044 0.000 0.755 55 G HN 0.257 nan 8.290 nan 0.000 0.507 56 L N 1.744 122.952 121.223 -0.025 0.000 2.437 56 L HA 0.349 4.676 4.340 -0.022 0.000 0.243 56 L C 1.599 178.545 176.870 0.127 0.000 1.346 56 L CA 0.587 55.462 54.840 0.058 0.000 1.233 56 L CB -0.078 41.988 42.059 0.011 0.000 1.436 56 L HN 0.405 nan 8.230 nan 0.000 0.416 57 T N -5.018 109.518 114.554 -0.030 0.000 3.145 57 T HA 0.220 4.557 4.350 -0.022 0.000 0.281 57 T C 0.659 175.176 174.700 -0.305 0.000 1.003 57 T CA -0.377 61.661 62.100 -0.103 0.000 0.901 57 T CB -0.005 68.722 68.868 -0.235 0.000 1.112 57 T HN 0.243 nan 8.240 nan 0.000 0.535 58 H N 0.130 119.197 119.070 -0.005 0.000 2.585 58 H HA 0.401 4.944 4.556 -0.022 0.000 0.338 58 H C -0.436 174.859 175.328 -0.055 0.000 1.295 58 H CA -0.832 55.173 56.048 -0.072 0.000 1.356 58 H CB 0.482 30.236 29.762 -0.014 0.000 1.736 58 H HN 0.103 nan 8.280 nan 0.000 0.629 59 Y N -0.161 120.237 120.300 0.163 0.000 2.578 59 Y HA 0.236 4.773 4.550 -0.022 0.000 0.339 59 Y C 1.277 177.224 175.900 0.079 0.000 1.231 59 Y CA 0.694 58.846 58.100 0.087 0.000 1.461 59 Y CB 0.255 38.752 38.460 0.060 0.000 1.323 59 Y HN 0.626 nan 8.280 nan 0.000 0.590 60 G N 1.783 110.732 108.800 0.248 0.000 2.685 60 G HA2 0.621 4.568 3.960 -0.022 0.000 0.298 60 G HA3 0.621 4.568 3.960 -0.022 0.000 0.298 60 G C -2.951 172.016 174.900 0.111 0.000 1.277 60 G CA -1.992 43.196 45.100 0.147 0.000 0.986 60 G HN 0.337 nan 8.290 nan 0.000 0.487 61 P HA 0.109 nan 4.420 nan 0.000 0.268 61 P C 0.449 177.766 177.300 0.028 0.000 1.208 61 P CA -0.124 62.999 63.100 0.038 0.000 0.777 61 P CB 0.761 32.481 31.700 0.034 0.000 0.875 62 N N 1.038 119.737 118.700 -0.001 0.000 2.149 62 N HA -0.155 4.572 4.740 -0.022 0.000 0.188 62 N C 1.515 177.031 175.510 0.010 0.000 1.019 62 N CA 0.673 53.717 53.050 -0.011 0.000 0.857 62 N CB -0.455 38.007 38.487 -0.041 0.000 0.997 62 N HN 0.419 nan 8.380 nan 0.000 0.426 63 I N -0.269 120.310 120.570 0.015 0.000 3.111 63 I HA 0.052 4.209 4.170 -0.022 0.000 0.272 63 I C 0.599 176.736 176.117 0.034 0.000 1.268 63 I CA 0.205 61.518 61.300 0.022 0.000 1.467 63 I CB -0.302 37.709 38.000 0.020 0.000 1.087 63 I HN 0.203 nan 8.210 nan 0.000 0.467 64 G N 0.432 109.255 108.800 0.039 0.000 2.497 64 G HA2 -0.110 3.837 3.960 -0.022 0.000 0.686 64 G HA3 -0.110 3.837 3.960 -0.022 0.000 0.686 64 G C -0.678 174.249 174.900 0.045 0.000 1.288 64 G CA -0.838 44.291 45.100 0.049 0.000 0.899 64 G HN 0.085 nan 8.290 nan 0.000 0.608 65 L N 0.965 122.218 121.223 0.050 0.000 2.499 65 L HA 0.114 4.441 4.340 -0.022 0.000 0.273 65 L C 2.183 179.073 176.870 0.032 0.000 1.195 65 L CA -0.534 54.336 54.840 0.050 0.000 0.882 65 L CB 0.698 42.796 42.059 0.064 0.000 1.133 65 L HN 0.680 nan 8.230 nan 0.000 0.483 66 L N 3.098 124.339 121.223 0.031 0.000 2.042 66 L HA -0.223 4.104 4.340 -0.022 0.000 0.210 66 L C 2.339 179.212 176.870 0.006 0.000 1.076 66 L CA 1.899 56.749 54.840 0.017 0.000 0.749 66 L CB -0.520 41.550 42.059 0.019 0.000 0.893 66 L HN 0.772 nan 8.230 nan 0.000 0.432 67 E N -0.949 119.258 120.200 0.012 0.000 2.085 67 E HA -0.282 4.055 4.350 -0.022 0.000 0.194 67 E C 2.162 178.744 176.600 -0.031 0.000 0.994 67 E CA 1.607 58.003 56.400 -0.008 0.000 0.801 67 E CB -0.248 29.452 29.700 0.001 0.000 0.743 67 E HN 0.449 nan 8.360 nan 0.000 0.453 68 L N 1.128 122.337 121.223 -0.022 0.000 2.072 68 L HA -0.073 4.254 4.340 -0.022 0.000 0.205 68 L C 2.226 179.067 176.870 -0.048 0.000 1.079 68 L CA 1.622 56.443 54.840 -0.033 0.000 0.752 68 L CB -0.321 41.731 42.059 -0.010 0.000 0.906 68 L HN -0.005 nan 8.230 nan 0.000 0.436 69 R N -0.430 120.047 120.500 -0.039 0.000 2.120 69 R HA -0.150 4.177 4.340 -0.022 0.000 0.234 69 R C 2.118 178.377 176.300 -0.067 0.000 1.123 69 R CA 1.661 57.724 56.100 -0.061 0.000 0.975 69 R CB -0.243 30.041 30.300 -0.026 0.000 0.866 69 R HN 0.537 nan 8.270 nan 0.000 0.446 70 E N 0.199 120.372 120.200 -0.045 0.000 2.072 70 E HA -0.122 4.215 4.350 -0.022 0.000 0.190 70 E C 2.024 178.596 176.600 -0.047 0.000 0.982 70 E CA 0.990 57.366 56.400 -0.040 0.000 0.803 70 E CB -0.036 29.648 29.700 -0.027 0.000 0.755 70 E HN 0.342 nan 8.360 nan 0.000 0.453 71 A N 1.140 123.932 122.820 -0.046 0.000 1.902 71 A HA -0.164 4.143 4.320 -0.022 0.000 0.217 71 A C 2.152 179.711 177.584 -0.041 0.000 1.181 71 A CA 1.022 53.043 52.037 -0.027 0.000 0.623 71 A CB -0.537 18.453 19.000 -0.016 0.000 0.818 71 A HN 0.134 nan 8.150 nan 0.000 0.443 72 I N -0.273 120.223 120.570 -0.124 0.000 2.226 72 I HA -0.270 3.887 4.170 -0.022 0.000 0.245 72 I C 2.970 178.980 176.117 -0.178 0.000 1.100 72 I CA 0.975 62.105 61.300 -0.283 0.000 1.374 72 I CB -0.323 37.313 38.000 -0.606 0.000 1.057 72 I HN 0.358 nan 8.210 nan 0.000 0.413 73 A N 0.467 123.217 122.820 -0.117 0.000 1.940 73 A HA -0.288 4.019 4.320 -0.022 0.000 0.219 73 A C 2.206 179.760 177.584 -0.051 0.000 1.176 73 A CA 2.227 54.223 52.037 -0.068 0.000 0.631 73 A CB -0.545 18.423 19.000 -0.053 0.000 0.814 73 A HN 0.436 nan 8.150 nan 0.000 0.446 74 E N 0.389 120.563 120.200 -0.044 0.000 2.072 74 E HA -0.182 4.155 4.350 -0.022 0.000 0.191 74 E C 2.043 178.625 176.600 -0.030 0.000 0.985 74 E CA 1.699 58.080 56.400 -0.032 0.000 0.801 74 E CB -0.236 29.453 29.700 -0.019 0.000 0.750 74 E HN 0.488 nan 8.360 nan 0.000 0.452 75 K N 0.527 120.918 120.400 -0.015 0.000 2.057 75 K HA -0.119 4.188 4.320 -0.022 0.000 0.207 75 K C 2.182 178.774 176.600 -0.014 0.000 1.049 75 K CA 1.285 57.572 56.287 -0.001 0.000 0.931 75 K CB -0.417 32.126 32.500 0.072 0.000 0.714 75 K HN 0.302 nan 8.250 nan 0.000 0.440 76 L N 0.915 122.133 121.223 -0.007 0.000 2.083 76 L HA -0.173 4.154 4.340 -0.022 0.000 0.209 76 L C 2.704 179.570 176.870 -0.006 0.000 1.083 76 L CA 1.256 56.107 54.840 0.019 0.000 0.752 76 L CB -0.417 41.668 42.059 0.042 0.000 0.899 76 L HN 0.143 nan 8.230 nan 0.000 0.433 77 K N 0.825 121.209 120.400 -0.027 0.000 2.007 77 K HA -0.195 4.112 4.320 -0.022 0.000 0.206 77 K C 2.083 178.652 176.600 -0.052 0.000 1.047 77 K CA 1.540 57.804 56.287 -0.039 0.000 0.937 77 K CB -0.112 32.361 32.500 -0.045 0.000 0.718 77 K HN -0.108 nan 8.250 nan 0.000 0.438 78 K N 0.729 121.090 120.400 -0.064 0.000 2.001 78 K HA -0.059 4.248 4.320 -0.022 0.000 0.208 78 K C 2.031 178.566 176.600 -0.108 0.000 1.048 78 K CA 1.842 58.077 56.287 -0.088 0.000 0.932 78 K CB -0.170 32.267 32.500 -0.105 0.000 0.715 78 K HN 0.331 nan 8.250 nan 0.000 0.437 79 Q N -0.763 118.969 119.800 -0.112 0.000 2.212 79 Q HA 0.054 4.381 4.340 -0.022 0.000 0.199 79 Q C 0.945 176.881 176.000 -0.106 0.000 0.950 79 Q CA 1.388 57.114 55.803 -0.128 0.000 0.863 79 Q CB 0.180 28.839 28.738 -0.132 0.000 0.944 79 Q HN 0.463 nan 8.270 nan 0.000 0.465 80 N N -1.188 117.474 118.700 -0.063 0.000 2.171 80 N HA 0.151 4.878 4.740 -0.022 0.000 0.212 80 N C 0.385 175.873 175.510 -0.038 0.000 1.184 80 N CA 0.335 53.360 53.050 -0.042 0.000 0.888 80 N CB 1.502 40.000 38.487 0.019 0.000 1.038 80 N HN 0.216 nan 8.380 nan 0.000 0.517 81 G N 1.420 110.196 108.800 -0.041 0.000 2.179 81 G HA2 -0.286 3.661 3.960 -0.022 0.000 0.257 81 G HA3 -0.286 3.661 3.960 -0.022 0.000 0.257 81 G C -0.120 174.781 174.900 0.002 0.000 1.010 81 G CA 0.105 45.190 45.100 -0.024 0.000 0.736 81 G HN 0.303 nan 8.290 nan 0.000 0.513 82 I N 0.396 120.975 120.570 0.015 0.000 2.321 82 I HA 0.379 4.536 4.170 -0.022 0.000 0.291 82 I C 0.192 176.301 176.117 -0.014 0.000 0.998 82 I CA -0.813 60.515 61.300 0.046 0.000 1.227 82 I CB 1.597 39.669 38.000 0.121 0.000 1.368 82 I HN 0.117 nan 8.210 nan 0.000 0.466 83 E N 6.427 126.568 120.200 -0.099 0.000 2.081 83 E HA 0.627 4.964 4.350 -0.022 0.000 0.281 83 E C -1.126 175.292 176.600 -0.304 0.000 0.986 83 E CA -0.388 55.911 56.400 -0.169 0.000 0.796 83 E CB 1.108 30.697 29.700 -0.184 0.000 1.085 83 E HN 0.646 nan 8.360 nan 0.000 0.398 84 A N 4.402 127.123 122.820 -0.165 0.000 2.393 84 A HA 0.418 4.725 4.320 -0.022 0.000 0.306 84 A C -1.144 176.399 177.584 -0.068 0.000 1.050 84 A CA -0.940 51.026 52.037 -0.120 0.000 0.724 84 A CB 1.257 20.312 19.000 0.092 0.000 1.248 84 A HN 0.627 nan 8.150 nan 0.000 0.424 85 D N 3.662 124.029 120.400 -0.054 0.000 2.339 85 D HA 0.273 4.899 4.640 -0.022 0.000 0.256 85 D C -1.148 175.152 176.300 -0.000 0.000 1.214 85 D CA -1.790 52.193 54.000 -0.028 0.000 0.877 85 D CB 1.227 42.016 40.800 -0.019 0.000 1.111 85 D HN 0.212 nan 8.370 nan 0.000 0.478 86 P HA -0.150 nan 4.420 nan 0.000 0.220 86 P C 0.654 177.956 177.300 0.002 0.000 1.148 86 P CA 1.050 64.144 63.100 -0.010 0.000 0.803 86 P CB 0.414 32.101 31.700 -0.022 0.000 0.782 87 K N -0.405 119.999 120.400 0.006 0.000 2.228 87 K HA -0.000 4.307 4.320 -0.022 0.000 0.202 87 K C 1.839 178.452 176.600 0.022 0.000 1.051 87 K CA 1.811 58.106 56.287 0.013 0.000 0.960 87 K CB -0.179 32.327 32.500 0.011 0.000 0.743 87 K HN 0.299 nan 8.250 nan 0.000 0.458 88 T N -3.629 110.943 114.554 0.029 0.000 3.009 88 T HA 0.182 4.519 4.350 -0.022 0.000 0.267 88 T C 1.029 175.761 174.700 0.054 0.000 0.942 88 T CA -0.405 61.720 62.100 0.042 0.000 0.883 88 T CB 0.348 69.245 68.868 0.049 0.000 1.192 88 T HN -0.006 nan 8.240 nan 0.000 0.524 89 E N 0.685 120.926 120.200 0.068 0.000 2.583 89 E HA 0.435 4.772 4.350 -0.022 0.000 0.213 89 E C -0.498 176.159 176.600 0.094 0.000 0.989 89 E CA -0.110 56.358 56.400 0.113 0.000 0.991 89 E CB 0.930 30.772 29.700 0.236 0.000 1.040 89 E HN 0.558 nan 8.360 nan 0.000 0.481 90 I N 1.738 122.341 120.570 0.054 0.000 2.466 90 I HA 0.385 4.542 4.170 -0.022 0.000 0.289 90 I C -0.776 175.362 176.117 0.034 0.000 1.026 90 I CA -0.678 60.647 61.300 0.043 0.000 1.078 90 I CB 1.888 39.888 38.000 0.001 0.000 1.249 90 I HN -0.039 nan 8.210 nan 0.000 0.429 91 M N 6.927 126.558 119.600 0.052 0.000 2.326 91 M HA 0.549 5.016 4.480 -0.022 0.000 0.306 91 M C -1.632 174.727 176.300 0.099 0.000 1.054 91 M CA -0.649 54.681 55.300 0.049 0.000 0.922 91 M CB 2.029 34.639 32.600 0.017 0.000 1.632 91 M HN 0.289 nan 8.290 nan 0.000 0.436 92 V N 5.931 125.903 119.914 0.096 0.000 2.546 92 V HA 0.485 4.591 4.120 -0.022 0.000 0.284 92 V C -0.089 176.068 176.094 0.105 0.000 1.050 92 V CA -0.426 61.963 62.300 0.148 0.000 0.981 92 V CB 1.251 33.153 31.823 0.132 0.000 0.990 92 V HN 0.819 nan 8.190 nan 0.000 0.474 93 L N 3.684 124.977 121.223 0.116 0.000 2.283 93 L HA 0.517 4.844 4.340 -0.022 0.000 0.259 93 L C -0.609 176.307 176.870 0.077 0.000 1.027 93 L CA -0.999 53.877 54.840 0.059 0.000 0.828 93 L CB 1.849 43.906 42.059 -0.003 0.000 1.380 93 L HN 0.306 nan 8.230 nan 0.000 0.425 94 L N 2.595 123.850 121.223 0.054 0.000 2.391 94 L HA 0.357 4.684 4.340 -0.022 0.000 0.249 94 L C 0.631 177.543 176.870 0.071 0.000 1.308 94 L CA 0.495 55.377 54.840 0.069 0.000 1.209 94 L CB -1.328 40.767 42.059 0.060 0.000 1.401 94 L HN 0.866 nan 8.230 nan 0.000 0.416 95 G N 1.293 110.143 108.800 0.085 0.000 2.705 95 G HA2 -0.060 3.887 3.960 -0.022 0.000 0.686 95 G HA3 -0.060 3.887 3.960 -0.022 0.000 0.686 95 G C 0.720 175.621 174.900 0.001 0.000 1.285 95 G CA -0.303 44.839 45.100 0.070 0.000 0.800 95 G HN 0.570 nan 8.290 nan 0.000 0.611 96 A N 0.856 123.645 122.820 -0.051 0.000 2.019 96 A HA -0.044 4.263 4.320 -0.022 0.000 0.219 96 A C 2.209 179.725 177.584 -0.113 0.000 1.164 96 A CA 2.070 54.015 52.037 -0.154 0.000 0.644 96 A CB -0.410 18.467 19.000 -0.206 0.000 0.805 96 A HN 0.985 nan 8.150 nan 0.000 0.449 97 N N -0.428 118.321 118.700 0.082 0.000 2.137 97 N HA -0.228 4.499 4.740 -0.022 0.000 0.190 97 N C 1.820 177.400 175.510 0.116 0.000 1.017 97 N CA 1.473 54.686 53.050 0.270 0.000 0.859 97 N CB -0.145 38.510 38.487 0.280 0.000 1.002 97 N HN 0.646 nan 8.380 nan 0.000 0.428 98 Q N -0.084 119.703 119.800 -0.022 0.000 2.226 98 Q HA -0.085 4.242 4.340 -0.022 0.000 0.204 98 Q C 2.033 177.891 176.000 -0.237 0.000 0.975 98 Q CA 1.011 56.759 55.803 -0.092 0.000 0.866 98 Q CB -0.073 28.615 28.738 -0.083 0.000 0.915 98 Q HN 0.452 nan 8.270 nan 0.000 0.440 99 A N 0.330 122.906 122.820 -0.408 0.000 1.978 99 A HA -0.187 4.120 4.320 -0.022 0.000 0.220 99 A C 1.665 178.903 177.584 -0.577 0.000 1.170 99 A CA 1.210 52.911 52.037 -0.561 0.000 0.636 99 A CB -0.730 17.844 19.000 -0.709 0.000 0.810 99 A HN 0.337 nan 8.150 nan 0.000 0.448 100 F N -0.583 119.349 119.950 -0.030 0.000 2.084 100 F HA -0.076 4.438 4.527 -0.022 0.000 0.296 100 F C 2.213 177.963 175.800 -0.083 0.000 1.111 100 F CA 1.144 59.131 58.000 -0.021 0.000 1.224 100 F CB -0.505 38.550 39.000 0.092 0.000 0.991 100 F HN 0.151 nan 8.300 nan 0.000 0.471 101 L N 0.056 121.298 121.223 0.031 0.000 1.994 101 L HA -0.226 4.101 4.340 -0.022 0.000 0.208 101 L C 2.275 178.980 176.870 -0.275 0.000 1.071 101 L CA 1.863 56.657 54.840 -0.077 0.000 0.745 101 L CB -0.367 41.649 42.059 -0.071 0.000 0.892 101 L HN 0.258 nan 8.230 nan 0.000 0.431 102 M N -1.105 118.201 119.600 -0.490 0.000 2.229 102 M HA -0.093 4.374 4.480 -0.022 0.000 0.264 102 M C 2.093 178.202 176.300 -0.318 0.000 1.063 102 M CA 1.491 56.373 55.300 -0.696 0.000 1.114 102 M CB -0.763 31.380 32.600 -0.763 0.000 1.387 102 M HN 0.346 nan 8.290 nan 0.000 0.420 103 G N 0.624 109.283 108.800 -0.234 0.000 2.394 103 G HA2 -0.113 3.834 3.960 -0.022 0.000 0.215 103 G HA3 -0.113 3.834 3.960 -0.022 0.000 0.215 103 G C 1.516 176.355 174.900 -0.101 0.000 1.165 103 G CA 0.355 45.378 45.100 -0.129 0.000 0.784 103 G HN 0.311 nan 8.290 nan 0.000 0.535 104 L N 0.932 122.040 121.223 -0.191 0.000 2.093 104 L HA -0.043 4.284 4.340 -0.022 0.000 0.208 104 L C 2.939 179.483 176.870 -0.543 0.000 1.085 104 L CA 0.977 55.530 54.840 -0.479 0.000 0.755 104 L CB -0.233 41.670 42.059 -0.260 0.000 0.904 104 L HN 0.124 nan 8.230 nan 0.000 0.435 105 S N -0.102 115.471 115.700 -0.211 0.000 2.547 105 S HA -0.047 4.410 4.470 -0.022 0.000 0.235 105 S C 1.951 176.572 174.600 0.035 0.000 0.980 105 S CA 0.797 58.979 58.200 -0.030 0.000 0.941 105 S CB -0.128 63.208 63.200 0.227 0.000 0.763 105 S HN 0.471 nan 8.310 nan 0.000 0.532 106 A N 0.487 123.313 122.820 0.011 0.000 2.119 106 A HA 0.247 4.554 4.320 -0.022 0.000 0.216 106 A C 1.421 179.255 177.584 0.417 0.000 1.152 106 A CA 0.751 52.913 52.037 0.209 0.000 0.708 106 A CB -0.320 18.788 19.000 0.179 0.000 0.805 106 A HN 0.699 nan 8.150 nan 0.000 0.460 107 F N -4.327 115.745 119.950 0.204 0.000 2.801 107 F HA 0.416 4.930 4.527 -0.022 0.000 0.381 107 F C -0.165 175.721 175.800 0.142 0.000 0.861 107 F CA -1.073 57.066 58.000 0.230 0.000 1.039 107 F CB 0.046 39.258 39.000 0.353 0.000 1.041 107 F HN -0.120 nan 8.300 nan 0.000 0.596 108 L N 3.990 124.956 121.223 -0.429 0.000 2.559 108 L HA 0.235 4.562 4.340 -0.022 0.000 0.274 108 L C 0.042 176.904 176.870 -0.013 0.000 1.205 108 L CA 0.319 55.053 54.840 -0.177 0.000 0.907 108 L CB 0.132 41.994 42.059 -0.329 0.000 1.153 108 L HN 0.076 nan 8.230 nan 0.000 0.490 109 K N 2.992 123.425 120.400 0.055 0.000 2.168 109 K HA 0.302 4.609 4.320 -0.022 0.000 0.239 109 K C -0.704 175.917 176.600 0.034 0.000 0.999 109 K CA -0.916 55.400 56.287 0.049 0.000 0.900 109 K CB 0.522 33.061 32.500 0.066 0.000 1.111 109 K HN 0.472 nan 8.250 nan 0.000 0.452 110 D N 0.539 120.956 120.400 0.028 0.000 2.586 110 D HA 0.046 4.673 4.640 -0.022 0.000 0.234 110 D C 1.180 177.496 176.300 0.027 0.000 1.132 110 D CA 1.525 55.538 54.000 0.022 0.000 0.860 110 D CB 0.207 41.019 40.800 0.019 0.000 1.159 110 D HN 0.731 nan 8.370 nan 0.000 0.490 111 G N 2.817 111.632 108.800 0.024 0.000 2.189 111 G HA2 -0.346 3.601 3.960 -0.022 0.000 0.267 111 G HA3 -0.346 3.601 3.960 -0.022 0.000 0.267 111 G C 0.329 175.251 174.900 0.037 0.000 0.975 111 G CA 0.304 45.420 45.100 0.028 0.000 0.644 111 G HN 0.592 nan 8.290 nan 0.000 0.537 112 E N 1.055 121.282 120.200 0.045 0.000 2.413 112 E HA 0.332 4.669 4.350 -0.022 0.000 0.263 112 E C 0.298 176.934 176.600 0.061 0.000 1.015 112 E CA 0.179 56.616 56.400 0.062 0.000 0.916 112 E CB 0.491 30.243 29.700 0.087 0.000 0.947 112 E HN 0.591 nan 8.360 nan 0.000 0.440 113 E N 1.223 121.464 120.200 0.069 0.000 2.266 113 E HA 0.289 4.626 4.350 -0.022 0.000 0.277 113 E C -1.028 175.621 176.600 0.082 0.000 1.018 113 E CA -0.532 55.909 56.400 0.068 0.000 0.840 113 E CB 1.587 31.328 29.700 0.070 0.000 1.082 113 E HN 0.108 nan 8.360 nan 0.000 0.395 114 V N 4.290 124.243 119.914 0.066 0.000 2.407 114 V HA 0.219 4.326 4.120 -0.022 0.000 0.291 114 V C -0.238 175.880 176.094 0.040 0.000 1.018 114 V CA -0.731 61.609 62.300 0.068 0.000 0.842 114 V CB 1.043 32.899 31.823 0.054 0.000 0.996 114 V HN 0.555 nan 8.190 nan 0.000 0.426 115 L N 6.072 127.324 121.223 0.048 0.000 2.410 115 L HA 0.455 4.781 4.340 -0.022 0.000 0.273 115 L C -0.396 176.454 176.870 -0.033 0.000 1.144 115 L CA 0.200 55.045 54.840 0.009 0.000 0.863 115 L CB 0.542 42.632 42.059 0.051 0.000 1.140 115 L HN 0.516 nan 8.230 nan 0.000 0.463 116 I N 5.167 125.696 120.570 -0.069 0.000 2.495 116 I HA 0.279 4.436 4.170 -0.022 0.000 0.277 116 I C -2.329 173.739 176.117 -0.082 0.000 1.045 116 I CA -1.924 59.343 61.300 -0.055 0.000 1.135 116 I CB 1.702 39.697 38.000 -0.008 0.000 1.241 116 I HN 0.300 nan 8.210 nan 0.000 0.469 117 P HA 0.059 nan 4.420 nan 0.000 0.264 117 P C -0.368 176.886 177.300 -0.077 0.000 1.193 117 P CA 0.231 63.274 63.100 -0.096 0.000 0.763 117 P CB 0.552 32.208 31.700 -0.072 0.000 0.810 118 T N 1.348 115.834 114.554 -0.112 0.000 2.924 118 T HA 0.606 4.943 4.350 -0.022 0.000 0.291 118 T C -2.878 171.734 174.700 -0.147 0.000 1.045 118 T CA -3.133 58.900 62.100 -0.112 0.000 1.015 118 T CB 1.243 70.058 68.868 -0.088 0.000 1.103 118 T HN -0.025 nan 8.240 nan 0.000 0.496 119 P HA 0.458 nan 4.420 nan 0.000 0.268 119 P C -1.028 176.109 177.300 -0.272 0.000 1.204 119 P CA -0.059 62.874 63.100 -0.277 0.000 0.768 119 P CB 0.384 31.674 31.700 -0.684 0.000 0.842 120 A N 3.300 126.051 122.820 -0.114 0.000 2.566 120 A HA 0.578 4.885 4.320 -0.022 0.000 0.292 120 A C -0.944 176.596 177.584 -0.073 0.000 1.112 120 A CA -0.841 51.147 52.037 -0.083 0.000 0.707 120 A CB 0.625 19.659 19.000 0.056 0.000 1.302 120 A HN 0.509 nan 8.150 nan 0.000 0.409 121 F N 1.448 121.100 119.950 -0.498 0.000 2.629 121 F HA 0.188 4.703 4.527 -0.020 0.000 0.377 121 F C 1.707 177.118 175.800 -0.648 0.000 1.101 121 F CA 0.543 58.167 58.000 -0.627 0.000 1.301 121 F CB 1.031 39.423 39.000 -1.012 0.000 1.062 121 F HN 0.552 nan 8.300 nan 0.000 0.583 122 V N 1.167 120.495 119.914 -0.976 0.000 2.867 122 V HA -0.189 3.918 4.120 -0.022 0.000 0.260 122 V C 1.562 177.116 176.094 -0.900 0.000 1.099 122 V CA 2.078 63.861 62.300 -0.861 0.000 1.122 122 V CB -0.838 30.573 31.823 -0.685 0.000 0.708 122 V HN 0.781 nan 8.190 nan 0.000 0.490 123 S N -0.872 114.006 115.700 -1.369 0.000 2.496 123 S HA 0.101 4.558 4.470 -0.022 0.000 0.224 123 S C 1.615 176.035 174.600 -0.300 0.000 0.996 123 S CA 0.634 58.421 58.200 -0.688 0.000 0.927 123 S CB -0.358 62.536 63.200 -0.510 0.000 0.774 123 S HN 0.696 nan 8.310 nan 0.000 0.524 124 Y N 2.269 122.310 120.300 -0.432 0.000 2.049 124 Y HA -0.103 4.434 4.550 -0.022 0.000 0.277 124 Y C 2.791 178.592 175.900 -0.166 0.000 1.143 124 Y CA 0.241 58.167 58.100 -0.291 0.000 1.115 124 Y CB -1.588 36.720 38.460 -0.253 0.000 0.975 124 Y HN 0.260 nan 8.280 nan 0.000 0.487 125 A N 0.438 123.263 122.820 0.009 0.000 1.883 125 A HA -0.161 4.146 4.320 -0.022 0.000 0.217 125 A C 0.085 177.649 177.584 -0.033 0.000 1.186 125 A CA 2.017 54.041 52.037 -0.021 0.000 0.624 125 A CB -1.956 17.013 19.000 -0.052 0.000 0.822 125 A HN 0.332 nan 8.150 nan 0.000 0.444 126 P HA -0.100 nan 4.420 nan 0.000 0.217 126 P C 1.724 179.016 177.300 -0.013 0.000 1.150 126 P CA 1.845 64.914 63.100 -0.053 0.000 0.832 126 P CB -0.090 31.555 31.700 -0.092 0.000 0.787 127 A N -0.708 122.118 122.820 0.011 0.000 1.902 127 A HA -0.148 4.159 4.320 -0.022 0.000 0.217 127 A C 2.309 179.913 177.584 0.033 0.000 1.181 127 A CA 1.672 53.741 52.037 0.054 0.000 0.623 127 A CB -1.679 17.406 19.000 0.142 0.000 0.818 127 A HN 0.014 nan 8.150 nan 0.000 0.443 128 V N 0.260 120.189 119.914 0.024 0.000 2.295 128 V HA -0.275 3.832 4.120 -0.022 0.000 0.246 128 V C 2.432 178.527 176.094 0.002 0.000 1.049 128 V CA 2.078 64.381 62.300 0.006 0.000 1.024 128 V CB -0.686 31.143 31.823 0.010 0.000 0.648 128 V HN 0.578 nan 8.190 nan 0.000 0.447 129 I N -0.408 120.163 120.570 0.002 0.000 2.163 129 I HA -0.282 3.875 4.170 -0.022 0.000 0.243 129 I C 2.344 178.466 176.117 0.009 0.000 1.085 129 I CA 1.693 62.994 61.300 0.002 0.000 1.347 129 I CB -0.377 37.619 38.000 -0.006 0.000 1.044 129 I HN 0.252 nan 8.210 nan 0.000 0.408 130 L N 0.485 121.718 121.223 0.016 0.000 2.083 130 L HA -0.194 4.133 4.340 -0.022 0.000 0.209 130 L C 2.745 179.640 176.870 0.042 0.000 1.083 130 L CA 1.261 56.121 54.840 0.033 0.000 0.752 130 L CB -0.715 41.372 42.059 0.048 0.000 0.899 130 L HN 0.254 nan 8.230 nan 0.000 0.433 131 A N -0.577 122.259 122.820 0.028 0.000 2.121 131 A HA 0.115 4.422 4.320 -0.022 0.000 0.218 131 A C 1.827 179.413 177.584 0.003 0.000 1.154 131 A CA 1.271 53.318 52.037 0.016 0.000 0.679 131 A CB -0.424 18.551 19.000 -0.042 0.000 0.795 131 A HN 0.576 nan 8.150 nan 0.000 0.458 132 G N -3.115 105.687 108.800 0.004 0.000 2.175 132 G HA2 0.088 4.035 3.960 -0.022 0.000 0.182 132 G HA3 0.088 4.035 3.960 -0.022 0.000 0.182 132 G C 0.620 175.523 174.900 0.004 0.000 1.003 132 G CA 0.160 45.263 45.100 0.005 0.000 0.666 132 G HN 1.287 nan 8.290 nan 0.000 0.506 133 G N -0.614 108.186 108.800 -0.001 0.000 2.671 133 G HA2 0.626 4.573 3.960 -0.022 0.000 0.275 133 G HA3 0.626 4.573 3.960 -0.022 0.000 0.275 133 G C -0.445 174.463 174.900 0.014 0.000 1.368 133 G CA -0.190 44.915 45.100 0.009 0.000 1.044 133 G HN 0.426 nan 8.290 nan 0.000 0.543 134 K N 1.235 121.649 120.400 0.023 0.000 2.483 134 K HA 0.379 4.686 4.320 -0.022 0.000 0.256 134 K C -2.601 174.015 176.600 0.026 0.000 0.961 134 K CA -1.963 54.339 56.287 0.024 0.000 0.873 134 K CB 2.356 34.875 32.500 0.032 0.000 1.107 134 K HN 0.207 nan 8.250 nan 0.000 0.432 135 P HA 0.074 nan 4.420 nan 0.000 0.276 135 P C -0.777 176.529 177.300 0.010 0.000 1.235 135 P CA -0.408 62.698 63.100 0.010 0.000 0.772 135 P CB 1.284 32.983 31.700 -0.002 0.000 0.871 136 V N 4.147 124.062 119.914 0.002 0.000 2.380 136 V HA 0.189 4.296 4.120 -0.022 0.000 0.286 136 V C 0.420 176.448 176.094 -0.111 0.000 1.015 136 V CA -0.564 61.732 62.300 -0.006 0.000 0.834 136 V CB 1.106 32.962 31.823 0.055 0.000 1.009 136 V HN 0.484 nan 8.190 nan 0.000 0.428 137 E N 3.271 123.383 120.200 -0.147 0.000 2.290 137 E HA 0.378 4.715 4.350 -0.022 0.000 0.277 137 E C -0.852 175.431 176.600 -0.528 0.000 1.035 137 E CA -0.248 56.016 56.400 -0.227 0.000 0.873 137 E CB 1.796 31.418 29.700 -0.130 0.000 1.029 137 E HN 0.441 nan 8.360 nan 0.000 0.419 138 V N 6.022 125.644 119.914 -0.486 0.000 2.350 138 V HA 0.238 4.345 4.120 -0.022 0.000 0.285 138 V C -2.251 173.663 176.094 -0.301 0.000 1.014 138 V CA -2.263 59.662 62.300 -0.624 0.000 0.831 138 V CB 1.240 32.805 31.823 -0.430 0.000 1.000 138 V HN 0.567 nan 8.190 nan 0.000 0.433 139 P HA 0.241 nan 4.420 nan 0.000 0.268 139 P C -0.106 177.032 177.300 -0.270 0.000 1.205 139 P CA 0.167 63.118 63.100 -0.249 0.000 0.771 139 P CB 0.486 32.019 31.700 -0.278 0.000 0.858 140 T N -0.086 114.288 114.554 -0.300 0.000 2.912 140 T HA 0.640 4.977 4.350 -0.022 0.000 0.288 140 T C -1.004 173.509 174.700 -0.311 0.000 1.030 140 T CA -0.638 61.384 62.100 -0.129 0.000 1.020 140 T CB 0.751 69.639 68.868 0.033 0.000 1.056 140 T HN 0.158 nan 8.240 nan 0.000 0.480 141 Y N -0.161 120.117 120.300 -0.037 0.000 2.509 141 Y HA 0.446 4.983 4.550 -0.022 0.000 0.341 141 Y C 1.729 177.218 175.900 -0.685 0.000 1.038 141 Y CA -1.146 56.836 58.100 -0.197 0.000 1.089 141 Y CB 1.876 40.278 38.460 -0.097 0.000 1.241 141 Y HN 0.890 nan 8.280 nan 0.000 0.468 142 E N 1.283 121.063 120.200 -0.699 0.000 2.118 142 E HA -0.261 4.076 4.350 -0.022 0.000 0.195 142 E C 1.483 177.843 176.600 -0.400 0.000 0.992 142 E CA 1.924 57.751 56.400 -0.955 0.000 0.804 142 E CB 0.173 29.716 29.700 -0.262 0.000 0.741 142 E HN 0.895 nan 8.360 nan 0.000 0.458 143 E N -0.211 119.894 120.200 -0.159 0.000 2.268 143 E HA -0.178 4.159 4.350 -0.022 0.000 0.195 143 E C 0.723 177.274 176.600 -0.081 0.000 0.995 143 E CA 1.210 57.561 56.400 -0.081 0.000 0.836 143 E CB 0.049 29.722 29.700 -0.045 0.000 0.763 143 E HN 0.178 nan 8.360 nan 0.000 0.491 144 D N 1.005 121.344 120.400 -0.101 0.000 2.368 144 D HA 0.038 4.665 4.640 -0.022 0.000 0.218 144 D C -0.351 175.905 176.300 -0.074 0.000 1.112 144 D CA 0.076 54.041 54.000 -0.057 0.000 0.834 144 D CB 0.168 40.966 40.800 -0.003 0.000 0.953 144 D HN 0.232 nan 8.370 nan 0.000 0.505 145 E N -0.619 119.491 120.200 -0.151 0.000 2.586 145 E HA -0.277 4.060 4.350 -0.022 0.000 0.259 145 E C -0.304 176.319 176.600 0.038 0.000 1.107 145 E CA 0.109 56.465 56.400 -0.074 0.000 0.754 145 E CB -1.906 27.807 29.700 0.021 0.000 1.335 145 E HN 0.376 nan 8.360 nan 0.000 0.411 146 F N -2.377 117.569 119.950 -0.006 0.000 2.953 146 F HA -0.296 4.218 4.527 -0.022 0.000 0.292 146 F C 0.929 176.691 175.800 -0.064 0.000 0.747 146 F CA 1.187 59.147 58.000 -0.067 0.000 1.222 146 F CB -1.346 37.561 39.000 -0.155 0.000 1.457 146 F HN 0.081 nan 8.300 nan 0.000 0.383 147 R N 0.992 121.538 120.500 0.076 0.000 2.340 147 R HA 0.427 4.754 4.340 -0.022 0.000 0.300 147 R C 0.101 176.420 176.300 0.031 0.000 1.069 147 R CA -0.931 55.194 56.100 0.041 0.000 0.984 147 R CB 0.696 31.009 30.300 0.021 0.000 1.003 147 R HN 0.137 nan 8.270 nan 0.000 0.459 148 L N 3.166 124.395 121.223 0.009 0.000 2.540 148 L HA -0.013 4.314 4.340 -0.022 0.000 0.276 148 L C -0.184 176.677 176.870 -0.014 0.000 1.212 148 L CA 0.716 55.550 54.840 -0.009 0.000 0.893 148 L CB 0.188 42.221 42.059 -0.043 0.000 1.138 148 L HN 0.538 nan 8.230 nan 0.000 0.491 149 N N 3.789 122.489 118.700 -0.001 0.000 2.424 149 N HA 0.135 4.862 4.740 -0.022 0.000 0.271 149 N C 0.762 176.235 175.510 -0.062 0.000 0.985 149 N CA -0.388 52.656 53.050 -0.010 0.000 0.921 149 N CB 1.770 40.280 38.487 0.040 0.000 1.149 149 N HN 0.572 nan 8.380 nan 0.000 0.492 150 V N 2.834 122.691 119.914 -0.095 0.000 2.568 150 V HA -0.204 3.903 4.120 -0.022 0.000 0.253 150 V C 1.393 177.406 176.094 -0.136 0.000 1.072 150 V CA 1.503 63.693 62.300 -0.184 0.000 1.084 150 V CB -0.319 31.438 31.823 -0.109 0.000 0.676 150 V HN 0.636 nan 8.190 nan 0.000 0.469 151 D N -0.410 119.965 120.400 -0.041 0.000 2.218 151 D HA -0.156 4.471 4.640 -0.022 0.000 0.204 151 D C 2.189 178.503 176.300 0.024 0.000 0.976 151 D CA 1.095 55.096 54.000 0.002 0.000 0.853 151 D CB 0.019 40.823 40.800 0.007 0.000 0.939 151 D HN 0.497 nan 8.370 nan 0.000 0.481 152 E N 0.245 120.465 120.200 0.034 0.000 2.112 152 E HA -0.004 4.333 4.350 -0.022 0.000 0.190 152 E C 2.190 178.879 176.600 0.147 0.000 0.979 152 E CA 0.333 56.812 56.400 0.132 0.000 0.814 152 E CB -0.151 29.656 29.700 0.179 0.000 0.762 152 E HN 0.205 nan 8.360 nan 0.000 0.460 153 L N 0.374 121.560 121.223 -0.061 0.000 2.083 153 L HA -0.186 4.141 4.340 -0.022 0.000 0.209 153 L C 2.293 179.174 176.870 0.018 0.000 1.083 153 L CA 1.373 56.105 54.840 -0.180 0.000 0.752 153 L CB -0.353 41.202 42.059 -0.840 0.000 0.899 153 L HN 0.080 nan 8.230 nan 0.000 0.433 154 K N 0.145 120.567 120.400 0.036 0.000 2.211 154 K HA -0.187 4.120 4.320 -0.022 0.000 0.204 154 K C 2.036 178.707 176.600 0.118 0.000 1.047 154 K CA 1.163 57.568 56.287 0.196 0.000 0.935 154 K CB -0.043 32.563 32.500 0.177 0.000 0.728 154 K HN 0.314 nan 8.250 nan 0.000 0.452 155 K N -0.395 120.051 120.400 0.076 0.000 2.155 155 K HA -0.112 4.195 4.320 -0.022 0.000 0.203 155 K C 1.318 177.774 176.600 -0.241 0.000 1.052 155 K CA 1.207 57.436 56.287 -0.096 0.000 0.948 155 K CB 0.050 32.440 32.500 -0.183 0.000 0.728 155 K HN 0.201 nan 8.250 nan 0.000 0.448 156 Y N 0.416 120.738 120.300 0.037 0.000 2.462 156 Y HA 0.063 4.600 4.550 -0.022 0.000 0.261 156 Y C 0.516 176.437 175.900 0.034 0.000 1.146 156 Y CA -0.525 57.596 58.100 0.034 0.000 1.283 156 Y CB 0.390 38.867 38.460 0.028 0.000 1.090 156 Y HN -0.277 nan 8.280 nan 0.000 0.526 157 V N 1.424 121.423 119.914 0.142 0.000 2.715 157 V HA 0.277 4.384 4.120 -0.022 0.000 0.299 157 V C 0.505 176.603 176.094 0.006 0.000 1.054 157 V CA -0.013 62.307 62.300 0.033 0.000 1.077 157 V CB 0.589 32.304 31.823 -0.180 0.000 0.972 157 V HN 0.355 nan 8.190 nan 0.000 0.484 158 T N -0.877 113.679 114.554 0.004 0.000 2.778 158 T HA 0.318 4.655 4.350 -0.022 0.000 0.293 158 T C 0.595 175.306 174.700 0.019 0.000 1.144 158 T CA -0.091 62.020 62.100 0.018 0.000 1.010 158 T CB 1.817 70.704 68.868 0.032 0.000 1.325 158 T HN 0.672 nan 8.240 nan 0.000 0.515 159 D N -0.104 120.313 120.400 0.028 0.000 2.310 159 D HA -0.075 4.551 4.640 -0.022 0.000 0.212 159 D C 1.196 177.517 176.300 0.035 0.000 0.965 159 D CA 0.499 54.518 54.000 0.032 0.000 0.879 159 D CB 0.049 40.865 40.800 0.027 0.000 0.921 159 D HN 0.310 nan 8.370 nan 0.000 0.510 160 K N 0.670 121.093 120.400 0.037 0.000 2.400 160 K HA 0.060 4.367 4.320 -0.022 0.000 0.194 160 K C 0.462 177.095 176.600 0.057 0.000 1.033 160 K CA 0.132 56.446 56.287 0.045 0.000 1.021 160 K CB -0.073 32.453 32.500 0.044 0.000 0.808 160 K HN 0.141 nan 8.250 nan 0.000 0.505 161 T N 1.850 116.434 114.554 0.050 0.000 2.867 161 T HA 0.058 4.395 4.350 -0.022 0.000 0.297 161 T C 1.124 175.868 174.700 0.074 0.000 0.989 161 T CA 0.248 62.383 62.100 0.059 0.000 1.159 161 T CB 1.251 70.138 68.868 0.030 0.000 0.928 161 T HN 0.071 nan 8.240 nan 0.000 0.538 162 R N 1.398 121.966 120.500 0.113 0.000 2.435 162 R HA 0.566 4.893 4.340 -0.022 0.000 0.221 162 R C 0.067 176.473 176.300 0.177 0.000 0.885 162 R CA 0.475 56.666 56.100 0.151 0.000 1.018 162 R CB 0.612 31.047 30.300 0.225 0.000 1.259 162 R HN 0.748 nan 8.270 nan 0.000 0.597 163 A N -0.047 122.885 122.820 0.186 0.000 2.593 163 A HA 0.701 5.008 4.320 -0.022 0.000 0.290 163 A C -2.080 175.585 177.584 0.135 0.000 1.126 163 A CA -0.606 51.542 52.037 0.186 0.000 0.695 163 A CB 1.357 20.565 19.000 0.346 0.000 1.290 163 A HN 0.103 nan 8.150 nan 0.000 0.414 164 L N 0.230 121.518 121.223 0.108 0.000 2.455 164 L HA 0.786 5.113 4.340 -0.022 0.000 0.264 164 L C -1.751 175.122 176.870 0.005 0.000 0.968 164 L CA -0.193 54.688 54.840 0.069 0.000 0.827 164 L CB 1.622 43.751 42.059 0.117 0.000 1.317 164 L HN 0.599 nan 8.230 nan 0.000 0.407 165 I N 6.304 126.828 120.570 -0.076 0.000 2.382 165 I HA 0.488 4.645 4.170 -0.022 0.000 0.286 165 I C -0.332 175.663 176.117 -0.204 0.000 1.002 165 I CA -0.594 60.581 61.300 -0.208 0.000 1.135 165 I CB 1.489 39.200 38.000 -0.480 0.000 1.288 165 I HN 0.626 nan 8.210 nan 0.000 0.448 166 I N 3.056 123.545 120.570 -0.135 0.000 2.693 166 I HA 0.667 4.824 4.170 -0.022 0.000 0.303 166 I C -0.898 175.205 176.117 -0.024 0.000 1.025 166 I CA -0.688 60.573 61.300 -0.066 0.000 1.086 166 I CB 2.167 40.148 38.000 -0.032 0.000 1.268 166 I HN 0.428 nan 8.210 nan 0.000 0.440 167 N N 2.825 121.549 118.700 0.039 0.000 2.519 167 N HA 0.447 5.174 4.740 -0.022 0.000 0.286 167 N C -1.842 173.706 175.510 0.064 0.000 1.079 167 N CA -0.182 52.927 53.050 0.099 0.000 0.878 167 N CB 1.884 40.498 38.487 0.211 0.000 1.375 167 N HN 0.746 nan 8.380 nan 0.000 0.514 168 S N 3.727 119.478 115.700 0.085 0.000 2.677 168 S HA 0.592 5.049 4.470 -0.022 0.000 0.283 168 S C -2.902 171.805 174.600 0.179 0.000 1.159 168 S CA -1.104 57.148 58.200 0.087 0.000 1.001 168 S CB 0.973 64.202 63.200 0.049 0.000 1.032 168 S HN 0.336 nan 8.310 nan 0.000 0.487 169 P HA 0.143 nan 4.420 nan 0.000 0.269 169 P C -0.587 176.712 177.300 -0.002 0.000 1.209 169 P CA -0.288 62.839 63.100 0.044 0.000 0.776 169 P CB 0.336 32.040 31.700 0.007 0.000 0.876 170 C N 3.977 123.226 119.300 -0.084 0.000 2.401 170 C HA 0.477 4.924 4.460 -0.022 0.000 0.365 170 C C 0.108 174.902 174.990 -0.327 0.000 1.250 170 C CA -0.143 58.779 59.018 -0.158 0.000 2.131 170 C CB -0.869 26.773 27.740 -0.162 0.000 2.445 170 C HN 0.531 nan 8.230 nan 0.000 0.550 171 N N 5.032 123.504 118.700 -0.381 0.000 2.392 171 N HA 0.514 5.241 4.740 -0.022 0.000 0.283 171 N C -1.814 173.284 175.510 -0.687 0.000 1.003 171 N CA -2.274 50.384 53.050 -0.653 0.000 0.892 171 N CB 2.112 40.252 38.487 -0.579 0.000 1.193 171 N HN 0.512 nan 8.380 nan 0.000 0.487 172 P HA 0.071 nan 4.420 nan 0.000 0.261 172 P C 0.647 177.328 177.300 -1.032 0.000 1.268 172 P CA 0.510 62.802 63.100 -1.346 0.000 0.833 172 P CB 0.235 30.677 31.700 -2.097 0.000 1.231 173 T N -4.690 109.268 114.554 -0.992 0.000 3.043 173 T HA 0.217 4.554 4.350 -0.022 0.000 0.263 173 T C 1.666 176.212 174.700 -0.258 0.000 1.094 173 T CA 1.076 62.722 62.100 -0.756 0.000 1.127 173 T CB -1.096 67.235 68.868 -0.895 0.000 0.905 173 T HN 0.177 nan 8.240 nan 0.000 0.490 174 G N 1.406 110.080 108.800 -0.210 0.000 2.159 174 G HA2 -0.054 3.893 3.960 -0.022 0.000 0.256 174 G HA3 -0.054 3.893 3.960 -0.022 0.000 0.256 174 G C 0.283 175.178 174.900 -0.008 0.000 0.977 174 G CA 0.029 45.092 45.100 -0.061 0.000 0.652 174 G HN 1.228 nan 8.290 nan 0.000 0.531 175 A N -0.440 122.360 122.820 -0.034 0.000 2.425 175 A HA 0.647 4.954 4.320 -0.022 0.000 0.249 175 A C 0.334 177.926 177.584 0.013 0.000 1.084 175 A CA 0.516 52.567 52.037 0.025 0.000 0.781 175 A CB 1.020 20.048 19.000 0.048 0.000 1.019 175 A HN 1.196 nan 8.150 nan 0.000 0.490 176 V N 4.212 124.146 119.914 0.032 0.000 2.444 176 V HA 0.217 4.324 4.120 -0.022 0.000 0.294 176 V C -0.397 175.712 176.094 0.025 0.000 1.022 176 V CA -0.722 61.598 62.300 0.033 0.000 0.850 176 V CB 1.266 33.114 31.823 0.042 0.000 0.992 176 V HN 0.774 nan 8.190 nan 0.000 0.426 177 L N 5.255 126.487 121.223 0.014 0.000 2.453 177 L HA 0.303 4.630 4.340 -0.022 0.000 0.272 177 L C 1.145 178.013 176.870 -0.004 0.000 1.182 177 L CA 0.819 55.657 54.840 -0.003 0.000 0.858 177 L CB 1.100 43.150 42.059 -0.016 0.000 1.120 177 L HN 0.956 nan 8.230 nan 0.000 0.474 178 T N 0.202 114.745 114.554 -0.018 0.000 2.788 178 T HA 0.207 4.544 4.350 -0.022 0.000 0.280 178 T C 1.184 175.820 174.700 -0.107 0.000 0.984 178 T CA -0.462 61.620 62.100 -0.031 0.000 0.972 178 T CB 0.740 69.587 68.868 -0.034 0.000 1.039 178 T HN 0.629 nan 8.240 nan 0.000 0.530 179 K N 0.773 121.045 120.400 -0.215 0.000 2.063 179 K HA -0.172 4.135 4.320 -0.022 0.000 0.208 179 K C 2.211 178.635 176.600 -0.293 0.000 1.048 179 K CA 1.475 57.464 56.287 -0.497 0.000 0.928 179 K CB -0.162 31.865 32.500 -0.789 0.000 0.713 179 K HN 0.684 nan 8.250 nan 0.000 0.442 180 K N 0.245 120.535 120.400 -0.183 0.000 2.097 180 K HA -0.154 4.153 4.320 -0.022 0.000 0.205 180 K C 1.319 177.867 176.600 -0.086 0.000 1.050 180 K CA 1.529 57.745 56.287 -0.119 0.000 0.938 180 K CB -0.383 32.068 32.500 -0.081 0.000 0.718 180 K HN 0.139 nan 8.250 nan 0.000 0.442 181 D N 1.764 122.118 120.400 -0.077 0.000 2.104 181 D HA -0.105 4.522 4.640 -0.022 0.000 0.194 181 D C 2.247 178.515 176.300 -0.054 0.000 0.994 181 D CA 1.083 55.051 54.000 -0.054 0.000 0.830 181 D CB -0.288 40.486 40.800 -0.043 0.000 0.959 181 D HN 0.172 nan 8.370 nan 0.000 0.452 182 L N 0.705 121.883 121.223 -0.075 0.000 2.083 182 L HA -0.144 4.183 4.340 -0.022 0.000 0.209 182 L C 2.314 179.153 176.870 -0.051 0.000 1.083 182 L CA 1.063 55.865 54.840 -0.063 0.000 0.752 182 L CB -0.319 41.690 42.059 -0.084 0.000 0.899 182 L HN 0.026 nan 8.230 nan 0.000 0.433 183 E N -0.109 120.045 120.200 -0.076 0.000 2.106 183 E HA -0.212 4.125 4.350 -0.022 0.000 0.192 183 E C 2.075 178.667 176.600 -0.013 0.000 0.984 183 E CA 1.017 57.385 56.400 -0.053 0.000 0.806 183 E CB 0.017 29.671 29.700 -0.078 0.000 0.750 183 E HN 0.508 nan 8.360 nan 0.000 0.458 184 E N 0.522 120.715 120.200 -0.011 0.000 2.072 184 E HA -0.146 4.191 4.350 -0.022 0.000 0.191 184 E C 2.168 178.804 176.600 0.061 0.000 0.985 184 E CA 0.727 57.139 56.400 0.019 0.000 0.801 184 E CB -0.032 29.668 29.700 0.000 0.000 0.750 184 E HN 0.272 nan 8.360 nan 0.000 0.452 185 I N 1.206 121.797 120.570 0.036 0.000 2.286 185 I HA -0.250 3.907 4.170 -0.022 0.000 0.248 185 I C 2.567 178.768 176.117 0.139 0.000 1.115 185 I CA 0.850 62.192 61.300 0.070 0.000 1.392 185 I CB -0.290 37.718 38.000 0.013 0.000 1.065 185 I HN 0.059 nan 8.210 nan 0.000 0.418 186 A N 0.542 123.408 122.820 0.076 0.000 1.908 186 A HA -0.259 4.048 4.320 -0.022 0.000 0.218 186 A C 1.950 179.583 177.584 0.082 0.000 1.181 186 A CA 2.198 54.274 52.037 0.066 0.000 0.627 186 A CB -0.612 18.404 19.000 0.027 0.000 0.818 186 A HN 0.326 nan 8.150 nan 0.000 0.445 187 D N -1.237 119.214 120.400 0.086 0.000 2.117 187 D HA -0.127 4.500 4.640 -0.022 0.000 0.197 187 D C 1.604 177.969 176.300 0.110 0.000 0.987 187 D CA 1.299 55.343 54.000 0.074 0.000 0.829 187 D CB -0.423 40.416 40.800 0.065 0.000 0.961 187 D HN 0.493 nan 8.370 nan 0.000 0.460 188 F N 0.971 120.946 119.950 0.041 0.000 2.134 188 F HA -0.189 4.325 4.527 -0.022 0.000 0.299 188 F C 2.095 177.985 175.800 0.150 0.000 1.097 188 F CA 0.956 59.026 58.000 0.117 0.000 1.264 188 F CB -0.159 38.917 39.000 0.127 0.000 1.001 188 F HN -0.205 nan 8.300 nan 0.000 0.479 189 V N -0.248 119.791 119.914 0.209 0.000 2.343 189 V HA -0.295 3.812 4.120 -0.022 0.000 0.247 189 V C 2.359 178.436 176.094 -0.028 0.000 1.051 189 V CA 1.729 64.081 62.300 0.087 0.000 1.036 189 V CB -0.695 31.200 31.823 0.119 0.000 0.654 189 V HN 0.295 nan 8.190 nan 0.000 0.451 190 V N -0.184 119.714 119.914 -0.027 0.000 2.307 190 V HA -0.270 3.837 4.120 -0.022 0.000 0.245 190 V C 2.445 178.462 176.094 -0.128 0.000 1.045 190 V CA 2.230 64.496 62.300 -0.057 0.000 1.024 190 V CB -0.593 31.210 31.823 -0.033 0.000 0.651 190 V HN 0.665 nan 8.190 nan 0.000 0.449 191 E N -0.305 119.773 120.200 -0.204 0.000 2.070 191 E HA -0.263 4.074 4.350 -0.022 0.000 0.197 191 E C 1.808 178.100 176.600 -0.513 0.000 1.004 191 E CA 1.583 57.757 56.400 -0.377 0.000 0.805 191 E CB -0.082 29.313 29.700 -0.508 0.000 0.744 191 E HN 0.714 nan 8.360 nan 0.000 0.451 192 H N -0.307 118.586 119.070 -0.295 0.000 2.517 192 H HA 0.076 4.619 4.556 -0.022 0.000 0.282 192 H C -0.165 175.066 175.328 -0.162 0.000 1.023 192 H CA 0.666 56.553 56.048 -0.268 0.000 1.169 192 H CB 0.088 29.578 29.762 -0.454 0.000 1.454 192 H HN 0.284 nan 8.280 nan 0.000 0.556 193 D N 1.002 121.362 120.400 -0.067 0.000 2.697 193 D HA -0.160 4.467 4.640 -0.022 0.000 0.238 193 D C -0.525 175.758 176.300 -0.027 0.000 1.152 193 D CA 0.180 54.153 54.000 -0.045 0.000 0.666 193 D CB -0.988 39.788 40.800 -0.041 0.000 1.037 193 D HN 0.337 nan 8.370 nan 0.000 0.423 194 L N 0.029 121.238 121.223 -0.022 0.000 2.400 194 L HA 0.564 4.891 4.340 -0.022 0.000 0.264 194 L C 0.765 177.603 176.870 -0.052 0.000 1.061 194 L CA -1.200 53.634 54.840 -0.009 0.000 0.799 194 L CB 0.969 43.050 42.059 0.036 0.000 1.240 194 L HN 0.009 nan 8.230 nan 0.000 0.461 195 I N 1.703 122.215 120.570 -0.097 0.000 2.377 195 I HA 0.338 4.495 4.170 -0.022 0.000 0.293 195 I C -0.294 175.795 176.117 -0.046 0.000 0.987 195 I CA -0.404 60.785 61.300 -0.185 0.000 1.185 195 I CB 1.917 39.569 38.000 -0.580 0.000 1.341 195 I HN 0.182 nan 8.210 nan 0.000 0.455 196 V N 8.029 127.919 119.914 -0.041 0.000 2.459 196 V HA 0.539 4.646 4.120 -0.022 0.000 0.295 196 V C -0.303 175.779 176.094 -0.020 0.000 1.029 196 V CA -0.503 61.796 62.300 -0.001 0.000 0.874 196 V CB 1.903 33.733 31.823 0.011 0.000 0.985 196 V HN 0.499 nan 8.190 nan 0.000 0.438 197 I N 5.876 126.447 120.570 0.001 0.000 2.339 197 I HA 0.396 4.553 4.170 -0.022 0.000 0.290 197 I C 0.075 176.186 176.117 -0.010 0.000 0.994 197 I CA -0.124 61.176 61.300 0.001 0.000 1.191 197 I CB 1.796 39.832 38.000 0.060 0.000 1.343 197 I HN 0.608 nan 8.210 nan 0.000 0.458 198 S N 4.925 120.619 115.700 -0.009 0.000 2.498 198 S HA 0.188 4.645 4.470 -0.022 0.000 0.324 198 S C -0.579 174.042 174.600 0.035 0.000 1.071 198 S CA -0.666 57.537 58.200 0.005 0.000 1.113 198 S CB 0.470 63.665 63.200 -0.008 0.000 0.976 198 S HN 0.541 nan 8.310 nan 0.000 0.462 199 D N 3.930 124.383 120.400 0.089 0.000 2.393 199 D HA 0.184 4.811 4.640 -0.022 0.000 0.232 199 D C 0.224 176.560 176.300 0.060 0.000 1.192 199 D CA -0.105 53.973 54.000 0.131 0.000 0.882 199 D CB 0.732 41.712 40.800 0.300 0.000 1.038 199 D HN 0.667 nan 8.370 nan 0.000 0.499 200 E N 2.478 122.664 120.200 -0.024 0.000 2.585 200 E HA 0.033 4.370 4.350 -0.022 0.000 0.206 200 E C 1.789 178.232 176.600 -0.261 0.000 1.007 200 E CA -0.054 56.316 56.400 -0.049 0.000 1.028 200 E CB 0.724 30.453 29.700 0.049 0.000 1.087 200 E HN 0.423 nan 8.360 nan 0.000 0.455 201 V N -1.855 117.870 119.914 -0.315 0.000 2.688 201 V HA -0.247 3.860 4.120 -0.022 0.000 0.256 201 V C 1.297 177.062 176.094 -0.549 0.000 1.084 201 V CA 1.378 63.382 62.300 -0.495 0.000 1.103 201 V CB -0.885 30.582 31.823 -0.593 0.000 0.688 201 V HN 0.320 nan 8.190 nan 0.000 0.480 202 Y N 1.734 121.905 120.300 -0.215 0.000 2.493 202 Y HA 0.230 4.767 4.550 -0.022 0.000 0.275 202 Y C 2.315 178.021 175.900 -0.324 0.000 1.183 202 Y CA 0.244 58.240 58.100 -0.173 0.000 1.258 202 Y CB -0.340 38.014 38.460 -0.176 0.000 1.108 202 Y HN 0.472 nan 8.280 nan 0.000 0.521 203 E N -0.293 119.627 120.200 -0.468 0.000 2.169 203 E HA -0.309 4.028 4.350 -0.022 0.000 0.202 203 E C 1.042 177.210 176.600 -0.721 0.000 1.016 203 E CA 2.049 57.919 56.400 -0.883 0.000 0.817 203 E CB -0.474 28.357 29.700 -1.448 0.000 0.736 203 E HN 0.524 nan 8.360 nan 0.000 0.462 204 H N -0.731 117.994 119.070 -0.576 0.000 2.548 204 H HA 0.077 4.618 4.556 -0.025 0.000 0.268 204 H C -0.106 174.837 175.328 -0.642 0.000 0.975 204 H CA 0.481 56.160 56.048 -0.614 0.000 1.195 204 H CB 0.090 29.457 29.762 -0.657 0.000 1.397 204 H HN 0.176 nan 8.280 nan 0.000 0.572 205 F N 2.033 121.984 119.950 0.001 0.000 2.359 205 F HA 0.268 4.784 4.527 -0.018 0.000 0.355 205 F C 0.020 175.491 175.800 -0.549 0.000 1.132 205 F CA -1.144 56.794 58.000 -0.103 0.000 1.246 205 F CB -0.311 38.763 39.000 0.122 0.000 1.569 205 F HN -0.116 nan 8.300 nan 0.000 0.561 206 I N -0.210 119.989 120.570 -0.619 0.000 2.730 206 I HA 0.732 4.889 4.170 -0.022 0.000 0.298 206 I C -1.181 174.492 176.117 -0.740 0.000 1.089 206 I CA -1.750 59.161 61.300 -0.647 0.000 1.041 206 I CB 1.425 39.285 38.000 -0.233 0.000 1.235 206 I HN 0.129 nan 8.210 nan 0.000 0.423 207 Y N 0.597 120.961 120.300 0.107 0.000 2.698 207 Y HA 0.623 5.161 4.550 -0.020 0.000 0.332 207 Y C 0.531 176.456 175.900 0.042 0.000 1.119 207 Y CA -0.846 57.306 58.100 0.086 0.000 1.109 207 Y CB 0.405 38.919 38.460 0.089 0.000 1.308 207 Y HN 0.724 nan 8.280 nan 0.000 0.499 208 D N 0.138 120.656 120.400 0.197 0.000 3.608 208 D HA -0.253 4.374 4.640 -0.022 0.000 0.152 208 D C 0.186 176.526 176.300 0.065 0.000 0.971 208 D CA 1.911 55.965 54.000 0.090 0.000 1.072 208 D CB -1.108 39.720 40.800 0.047 0.000 0.507 208 D HN 0.852 nan 8.370 nan 0.000 0.520 209 D N 0.595 121.022 120.400 0.045 0.000 2.463 209 D HA 0.458 5.085 4.640 -0.022 0.000 0.224 209 D C 0.127 176.450 176.300 0.038 0.000 1.174 209 D CA 0.180 54.202 54.000 0.037 0.000 0.829 209 D CB -0.404 40.412 40.800 0.027 0.000 0.993 209 D HN 0.551 nan 8.370 nan 0.000 0.497 210 A N 1.158 124.003 122.820 0.041 0.000 2.322 210 A HA 0.658 4.965 4.320 -0.022 0.000 0.269 210 A C 0.440 178.040 177.584 0.025 0.000 1.094 210 A CA -0.640 51.419 52.037 0.036 0.000 0.807 210 A CB 0.525 19.545 19.000 0.032 0.000 1.047 210 A HN 0.405 nan 8.150 nan 0.000 0.487 211 R N 0.835 121.361 120.500 0.042 0.000 2.668 211 R HA 0.478 4.805 4.340 -0.022 0.000 0.272 211 R C -1.414 174.912 176.300 0.043 0.000 1.019 211 R CA -0.809 55.305 56.100 0.023 0.000 0.894 211 R CB 0.994 31.310 30.300 0.026 0.000 1.228 211 R HN 0.773 nan 8.270 nan 0.000 0.460 212 H N 1.848 120.838 119.070 -0.135 0.000 2.690 212 H HA 0.310 4.852 4.556 -0.024 0.000 0.289 212 H C -1.395 173.808 175.328 -0.208 0.000 1.089 212 H CA -0.142 55.822 56.048 -0.141 0.000 1.299 212 H CB 0.248 29.882 29.762 -0.213 0.000 1.405 212 H HN 0.486 nan 8.280 nan 0.000 0.463 213 Y N 2.427 122.431 120.300 -0.493 0.000 2.420 213 Y HA 0.361 4.900 4.550 -0.019 0.000 0.334 213 Y C 0.175 175.777 175.900 -0.496 0.000 1.094 213 Y CA -0.497 57.389 58.100 -0.357 0.000 1.126 213 Y CB 1.851 40.193 38.460 -0.197 0.000 1.217 213 Y HN 0.533 nan 8.280 nan 0.000 0.462 214 S N 3.762 119.395 115.700 -0.113 0.000 2.456 214 S HA 0.278 4.735 4.470 -0.022 0.000 0.316 214 S C 1.041 175.647 174.600 0.010 0.000 1.089 214 S CA -0.704 57.449 58.200 -0.079 0.000 1.101 214 S CB 0.998 64.192 63.200 -0.010 0.000 0.995 214 S HN 0.802 nan 8.310 nan 0.000 0.468 215 I N 3.027 123.593 120.570 -0.007 0.000 2.335 215 I HA -0.242 3.915 4.170 -0.022 0.000 0.251 215 I C 2.234 178.369 176.117 0.030 0.000 1.129 215 I CA 1.233 62.538 61.300 0.008 0.000 1.402 215 I CB -0.134 37.864 38.000 -0.004 0.000 1.069 215 I HN 0.813 nan 8.210 nan 0.000 0.424 216 A N -0.117 122.724 122.820 0.036 0.000 2.070 216 A HA -0.193 4.114 4.320 -0.022 0.000 0.220 216 A C 2.340 180.009 177.584 0.142 0.000 1.159 216 A CA 1.670 53.754 52.037 0.077 0.000 0.656 216 A CB -0.707 18.336 19.000 0.072 0.000 0.800 216 A HN 0.609 nan 8.150 nan 0.000 0.453 217 S N -0.739 115.024 115.700 0.104 0.000 2.527 217 S HA 0.231 4.688 4.470 -0.022 0.000 0.222 217 S C 0.660 175.308 174.600 0.081 0.000 0.985 217 S CA -0.272 57.985 58.200 0.095 0.000 0.921 217 S CB -0.558 62.689 63.200 0.079 0.000 0.772 217 S HN 0.391 nan 8.310 nan 0.000 0.529 218 L N 2.094 123.359 121.223 0.071 0.000 2.453 218 L HA 0.311 4.638 4.340 -0.022 0.000 0.261 218 L C -0.219 176.678 176.870 0.046 0.000 1.179 218 L CA -0.832 54.035 54.840 0.046 0.000 0.813 218 L CB 0.035 42.106 42.059 0.021 0.000 1.110 218 L HN 0.080 nan 8.230 nan 0.000 0.466 219 D N 2.108 122.526 120.400 0.029 0.000 2.662 219 D HA 0.084 4.711 4.640 -0.022 0.000 0.237 219 D C 1.161 177.482 176.300 0.035 0.000 1.154 219 D CA 1.451 55.468 54.000 0.027 0.000 0.861 219 D CB 0.260 41.068 40.800 0.013 0.000 1.146 219 D HN 0.821 nan 8.370 nan 0.000 0.518 220 G N 3.028 111.857 108.800 0.049 0.000 2.233 220 G HA2 -0.338 3.609 3.960 -0.022 0.000 0.270 220 G HA3 -0.338 3.609 3.960 -0.022 0.000 0.270 220 G C 1.059 176.000 174.900 0.068 0.000 1.011 220 G CA 0.373 45.508 45.100 0.058 0.000 0.762 220 G HN 0.419 nan 8.290 nan 0.000 0.511 221 M N -1.320 118.327 119.600 0.080 0.000 2.501 221 M HA 0.303 4.770 4.480 -0.022 0.000 0.261 221 M C 1.945 178.287 176.300 0.069 0.000 1.129 221 M CA 0.117 55.453 55.300 0.061 0.000 1.126 221 M CB -0.946 31.682 32.600 0.046 0.000 1.359 221 M HN 0.309 nan 8.290 nan 0.000 0.471 222 F N 2.241 122.192 119.950 0.002 0.000 2.161 222 F HA -0.210 4.307 4.527 -0.018 0.000 0.300 222 F C 1.651 177.452 175.800 0.002 0.000 1.089 222 F CA 1.732 59.731 58.000 -0.002 0.000 1.282 222 F CB 0.085 39.085 39.000 0.000 0.000 1.010 222 F HN 0.142 nan 8.300 nan 0.000 0.485 223 E N 0.227 120.514 120.200 0.145 0.000 2.409 223 E HA -0.149 4.188 4.350 -0.022 0.000 0.198 223 E C 1.192 177.801 176.600 0.014 0.000 1.024 223 E CA 0.884 57.348 56.400 0.107 0.000 0.861 223 E CB -0.216 29.574 29.700 0.150 0.000 0.788 223 E HN 0.575 nan 8.360 nan 0.000 0.521 224 R N -1.323 119.138 120.500 -0.064 0.000 2.592 224 R HA 0.287 4.614 4.340 -0.022 0.000 0.439 224 R C -0.482 175.728 176.300 -0.150 0.000 0.995 224 R CA -0.205 55.845 56.100 -0.084 0.000 1.141 224 R CB 0.245 30.522 30.300 -0.037 0.000 1.495 224 R HN -0.164 nan 8.270 nan 0.000 0.579 225 T N 1.653 116.067 114.554 -0.234 0.000 2.876 225 T HA 0.523 4.860 4.350 -0.022 0.000 0.289 225 T C -0.445 174.075 174.700 -0.300 0.000 1.014 225 T CA -0.473 61.495 62.100 -0.220 0.000 0.986 225 T CB 2.242 71.011 68.868 -0.164 0.000 1.021 225 T HN 0.119 nan 8.240 nan 0.000 0.458 226 I N 2.764 123.213 120.570 -0.202 0.000 2.390 226 I HA 0.256 4.413 4.170 -0.022 0.000 0.283 226 I C 0.152 176.186 176.117 -0.137 0.000 1.016 226 I CA -0.588 60.594 61.300 -0.196 0.000 1.151 226 I CB 1.369 39.283 38.000 -0.144 0.000 1.293 226 I HN 0.517 nan 8.210 nan 0.000 0.458 227 T N 5.864 120.341 114.554 -0.128 0.000 2.780 227 T HA 0.378 4.715 4.350 -0.022 0.000 0.294 227 T C 0.067 174.699 174.700 -0.113 0.000 0.949 227 T CA -0.315 61.740 62.100 -0.076 0.000 1.074 227 T CB 1.302 70.162 68.868 -0.014 0.000 0.910 227 T HN 0.165 nan 8.240 nan 0.000 0.501 228 V N 5.042 124.868 119.914 -0.147 0.000 2.459 228 V HA 0.651 4.758 4.120 -0.022 0.000 0.295 228 V C 0.177 176.057 176.094 -0.357 0.000 1.029 228 V CA -0.794 61.349 62.300 -0.262 0.000 0.874 228 V CB 1.751 33.421 31.823 -0.255 0.000 0.985 228 V HN 0.816 nan 8.190 nan 0.000 0.438 229 N N 1.409 119.705 118.700 -0.673 0.000 3.277 229 N HA 0.797 5.524 4.740 -0.022 0.000 0.278 229 N C -0.539 174.254 175.510 -1.195 0.000 1.544 229 N CA 0.403 52.916 53.050 -0.895 0.000 0.869 229 N CB 2.429 40.340 38.487 -0.960 0.000 1.584 229 N HN 0.959 nan 8.380 nan 0.000 0.564 230 G N -0.801 107.343 108.800 -1.092 0.000 2.342 230 G HA2 0.336 4.283 3.960 -0.022 0.000 0.297 230 G HA3 0.336 4.283 3.960 -0.022 0.000 0.297 230 G C -1.068 173.416 174.900 -0.694 0.000 1.313 230 G CA -0.483 44.133 45.100 -0.807 0.000 0.830 230 G HN 0.312 nan 8.290 nan 0.000 0.506 231 F N 0.487 120.372 119.950 -0.109 0.000 2.731 231 F HA 0.207 4.719 4.527 -0.025 0.000 0.298 231 F C 2.660 178.409 175.800 -0.086 0.000 1.106 231 F CA 0.760 58.671 58.000 -0.149 0.000 1.329 231 F CB 0.731 39.702 39.000 -0.049 0.000 1.100 231 F HN 0.340 nan 8.300 nan 0.000 0.592 232 S N 0.617 116.377 115.700 0.101 0.000 2.359 232 S HA -0.197 4.260 4.470 -0.022 0.000 0.223 232 S C 2.139 176.838 174.600 0.166 0.000 1.039 232 S CA 1.510 59.786 58.200 0.128 0.000 1.042 232 S CB -0.117 63.142 63.200 0.098 0.000 0.915 232 S HN 0.225 nan 8.310 nan 0.000 0.439 233 K N 0.717 121.190 120.400 0.122 0.000 2.044 233 K HA 0.137 4.444 4.320 -0.022 0.000 0.204 233 K C 2.384 179.315 176.600 0.553 0.000 1.045 233 K CA 1.119 57.611 56.287 0.343 0.000 0.951 233 K CB -1.532 31.085 32.500 0.195 0.000 0.738 233 K HN 0.305 nan 8.250 nan 0.000 0.443 234 T N 1.479 116.175 114.554 0.237 0.000 2.635 234 T HA -0.111 4.226 4.350 -0.022 0.000 0.267 234 T C 1.478 176.301 174.700 0.205 0.000 1.040 234 T CA 1.458 63.581 62.100 0.040 0.000 1.156 234 T CB -0.268 68.345 68.868 -0.426 0.000 0.863 234 T HN 0.210 nan 8.240 nan 0.000 0.430 235 F N 0.487 120.497 119.950 0.100 0.000 2.647 235 F HA 0.526 5.037 4.527 -0.026 0.000 0.300 235 F C 1.172 176.967 175.800 -0.009 0.000 1.106 235 F CA -0.450 57.532 58.000 -0.029 0.000 1.313 235 F CB 0.158 39.068 39.000 -0.149 0.000 1.007 235 F HN 0.103 nan 8.300 nan 0.000 0.536 236 A N 1.214 124.207 122.820 0.289 0.000 2.610 236 A HA -0.271 4.036 4.320 -0.022 0.000 0.299 236 A C 0.418 178.099 177.584 0.162 0.000 1.487 236 A CA 0.914 53.099 52.037 0.248 0.000 0.743 236 A CB -2.032 17.125 19.000 0.261 0.000 1.070 236 A HN 0.605 nan 8.150 nan 0.000 0.439 237 M N 0.249 119.921 119.600 0.119 0.000 2.785 237 M HA 0.050 4.517 4.480 -0.022 0.000 0.374 237 M C 1.787 178.260 176.300 0.289 0.000 1.221 237 M CA 0.617 55.921 55.300 0.007 0.000 0.912 237 M CB 0.145 32.529 32.600 -0.360 0.000 1.355 237 M HN 0.808 nan 8.290 nan 0.000 0.513 238 T N -2.407 112.319 114.554 0.286 0.000 2.699 238 T HA -0.148 4.189 4.350 -0.022 0.000 0.268 238 T C 1.797 176.669 174.700 0.286 0.000 1.036 238 T CA 1.880 64.136 62.100 0.260 0.000 1.147 238 T CB -0.665 68.338 68.868 0.225 0.000 0.862 238 T HN 0.577 nan 8.240 nan 0.000 0.446 239 G N -0.824 108.178 108.800 0.337 0.000 2.848 239 G HA2 0.101 4.048 3.960 -0.022 0.000 0.208 239 G HA3 0.101 4.048 3.960 -0.022 0.000 0.208 239 G C 0.803 175.840 174.900 0.229 0.000 1.152 239 G CA -0.150 45.093 45.100 0.238 0.000 0.789 239 G HN 0.611 nan 8.290 nan 0.000 0.531 240 W N -0.011 121.339 121.300 0.084 0.000 2.863 240 W HA 0.312 4.961 4.660 -0.019 0.000 0.258 240 W C 0.575 177.124 176.519 0.051 0.000 1.298 240 W CA -0.564 56.819 57.345 0.062 0.000 1.451 240 W CB 0.348 29.848 29.460 0.066 0.000 1.107 240 W HN -0.040 nan 8.180 nan 0.000 0.641 241 R N 0.050 120.725 120.500 0.290 0.000 3.079 241 R HA -0.197 4.130 4.340 -0.022 0.000 0.254 241 R C -1.188 175.226 176.300 0.191 0.000 0.900 241 R CA 0.406 56.621 56.100 0.192 0.000 0.641 241 R CB -2.559 27.819 30.300 0.130 0.000 1.307 241 R HN 0.214 nan 8.270 nan 0.000 0.477 242 L N -0.410 120.955 121.223 0.237 0.000 2.482 242 L HA 0.765 5.092 4.340 -0.022 0.000 0.269 242 L C 0.403 177.479 176.870 0.344 0.000 0.967 242 L CA 0.197 55.210 54.840 0.288 0.000 0.851 242 L CB 2.092 44.328 42.059 0.296 0.000 1.242 242 L HN 0.470 nan 8.230 nan 0.000 0.404 243 G N 2.571 111.512 108.800 0.234 0.000 3.022 243 G HA2 0.812 4.759 3.960 -0.022 0.000 0.284 243 G HA3 0.812 4.759 3.960 -0.022 0.000 0.284 243 G C -1.526 173.474 174.900 0.167 0.000 1.375 243 G CA -0.339 44.785 45.100 0.040 0.000 0.902 243 G HN 0.684 nan 8.290 nan 0.000 0.538 244 F N -2.096 117.803 119.950 -0.085 0.000 2.807 244 F HA 0.727 5.242 4.527 -0.020 0.000 0.316 244 F C -1.020 174.709 175.800 -0.120 0.000 1.162 244 F CA -1.325 56.631 58.000 -0.074 0.000 0.910 244 F CB 1.274 40.254 39.000 -0.034 0.000 1.314 244 F HN 0.869 nan 8.300 nan 0.000 0.454 245 V N -1.041 118.989 119.914 0.193 0.000 3.078 245 V HA 1.023 5.130 4.120 -0.022 0.000 0.311 245 V C -1.064 175.106 176.094 0.127 0.000 1.138 245 V CA -0.779 61.554 62.300 0.056 0.000 1.007 245 V CB 1.136 32.906 31.823 -0.088 0.000 1.045 245 V HN 1.809 nan 8.190 nan 0.000 0.432 246 A N 1.550 124.411 122.820 0.068 0.000 2.343 246 A HA 1.090 5.397 4.320 -0.022 0.000 0.308 246 A C -0.170 177.359 177.584 -0.093 0.000 1.092 246 A CA 0.006 52.091 52.037 0.080 0.000 0.751 246 A CB 1.304 20.414 19.000 0.182 0.000 1.203 246 A HN 2.660 nan 8.150 nan 0.000 0.452 247 A N 2.875 125.607 122.820 -0.147 0.000 2.586 247 A HA 0.887 5.194 4.320 -0.022 0.000 0.290 247 A C -3.306 174.080 177.584 -0.330 0.000 1.086 247 A CA -1.318 50.460 52.037 -0.430 0.000 0.665 247 A CB 0.594 19.380 19.000 -0.357 0.000 1.279 247 A HN 0.490 nan 8.150 nan 0.000 0.423 248 P HA 0.092 nan 4.420 nan 0.000 0.266 248 P C 1.141 178.336 177.300 -0.175 0.000 1.195 248 P CA 0.803 63.813 63.100 -0.151 0.000 0.768 248 P CB 0.779 32.349 31.700 -0.217 0.000 0.838 249 S N 3.262 118.983 115.700 0.035 0.000 2.402 249 S HA -0.200 4.257 4.470 -0.022 0.000 0.233 249 S C 1.723 176.356 174.600 0.054 0.000 1.030 249 S CA 1.007 59.236 58.200 0.049 0.000 1.003 249 S CB -1.326 61.940 63.200 0.110 0.000 0.813 249 S HN 0.691 nan 8.310 nan 0.000 0.477 250 W N 1.575 122.904 121.300 0.049 0.000 2.388 250 W HA 0.068 4.715 4.660 -0.021 0.000 0.294 250 W C 1.691 178.243 176.519 0.055 0.000 1.212 250 W CA 0.311 57.684 57.345 0.047 0.000 1.271 250 W CB -0.913 28.570 29.460 0.039 0.000 1.126 250 W HN 0.300 nan 8.180 nan 0.000 0.535 251 I N 0.922 121.024 120.570 -0.780 0.000 2.233 251 I HA -0.275 3.882 4.170 -0.022 0.000 0.243 251 I C 2.711 178.682 176.117 -0.244 0.000 1.093 251 I CA 0.955 61.840 61.300 -0.691 0.000 1.380 251 I CB -0.505 36.954 38.000 -0.901 0.000 1.067 251 I HN -0.217 nan 8.210 nan 0.000 0.413 252 I N 0.951 121.407 120.570 -0.191 0.000 2.208 252 I HA -0.276 3.881 4.170 -0.022 0.000 0.245 252 I C 2.402 178.513 176.117 -0.010 0.000 1.097 252 I CA 1.744 62.996 61.300 -0.079 0.000 1.363 252 I CB -1.274 36.699 38.000 -0.045 0.000 1.051 252 I HN 0.346 nan 8.210 nan 0.000 0.413 253 E N 0.482 120.699 120.200 0.028 0.000 2.118 253 E HA -0.220 4.117 4.350 -0.022 0.000 0.195 253 E C 2.346 179.001 176.600 0.091 0.000 0.992 253 E CA 1.136 57.579 56.400 0.071 0.000 0.804 253 E CB -0.108 29.657 29.700 0.109 0.000 0.741 253 E HN 0.456 nan 8.360 nan 0.000 0.458 254 R N -0.093 120.472 120.500 0.109 0.000 2.115 254 R HA 0.024 4.351 4.340 -0.022 0.000 0.226 254 R C 2.276 178.664 176.300 0.146 0.000 1.100 254 R CA 1.021 57.210 56.100 0.149 0.000 0.980 254 R CB -0.030 30.384 30.300 0.191 0.000 0.875 254 R HN 0.181 nan 8.270 nan 0.000 0.445 255 M N 0.163 119.804 119.600 0.069 0.000 2.200 255 M HA -0.105 4.362 4.480 -0.022 0.000 0.265 255 M C 2.293 178.634 176.300 0.069 0.000 1.066 255 M CA 1.229 56.551 55.300 0.037 0.000 1.127 255 M CB -0.047 32.520 32.600 -0.055 0.000 1.379 255 M HN 0.116 nan 8.290 nan 0.000 0.420 256 V N -1.483 118.462 119.914 0.051 0.000 2.548 256 V HA -0.183 3.924 4.120 -0.022 0.000 0.249 256 V C 2.098 178.214 176.094 0.037 0.000 1.055 256 V CA 1.788 64.108 62.300 0.034 0.000 1.065 256 V CB -0.943 30.890 31.823 0.018 0.000 0.681 256 V HN 0.432 nan 8.190 nan 0.000 0.462 257 K N -0.607 119.842 120.400 0.083 0.000 2.057 257 K HA -0.153 4.154 4.320 -0.022 0.000 0.206 257 K C 2.032 178.714 176.600 0.136 0.000 1.050 257 K CA 1.804 58.145 56.287 0.090 0.000 0.935 257 K CB -0.377 32.217 32.500 0.157 0.000 0.715 257 K HN 0.466 nan 8.250 nan 0.000 0.439 258 F N 2.171 122.157 119.950 0.060 0.000 2.134 258 F HA -0.196 4.318 4.527 -0.021 0.000 0.299 258 F C 2.415 178.224 175.800 0.015 0.000 1.097 258 F CA 1.792 59.848 58.000 0.094 0.000 1.264 258 F CB -0.530 38.505 39.000 0.058 0.000 1.001 258 F HN 0.134 nan 8.300 nan 0.000 0.479 259 Q N 0.136 120.106 119.800 0.283 0.000 2.181 259 Q HA -0.218 4.109 4.340 -0.022 0.000 0.205 259 Q C 2.124 178.099 176.000 -0.041 0.000 0.980 259 Q CA 1.962 57.842 55.803 0.128 0.000 0.862 259 Q CB -0.395 28.371 28.738 0.047 0.000 0.905 259 Q HN 0.522 nan 8.270 nan 0.000 0.429 260 M N -1.241 118.209 119.600 -0.250 0.000 2.267 260 M HA -0.175 4.291 4.480 -0.022 0.000 0.263 260 M C 0.278 176.149 176.300 -0.716 0.000 1.063 260 M CA 1.243 56.198 55.300 -0.575 0.000 1.090 260 M CB 0.106 32.159 32.600 -0.912 0.000 1.392 260 M HN 0.200 nan 8.290 nan 0.000 0.422 261 Y N -1.373 118.937 120.300 0.016 0.000 2.720 261 Y HA 0.293 4.831 4.550 -0.021 0.000 0.277 261 Y C 0.801 176.712 175.900 0.018 0.000 1.144 261 Y CA -0.626 57.461 58.100 -0.022 0.000 1.221 261 Y CB -0.457 37.941 38.460 -0.103 0.000 1.163 261 Y HN 0.175 nan 8.280 nan 0.000 0.537 262 N N 0.288 119.070 118.700 0.136 0.000 2.504 262 N HA 0.321 5.048 4.740 -0.022 0.000 0.115 262 N C 1.333 176.912 175.510 0.115 0.000 1.699 262 N CA 0.943 54.102 53.050 0.183 0.000 1.209 262 N CB -0.223 38.465 38.487 0.335 0.000 0.989 262 N HN -0.107 nan 8.380 nan 0.000 0.366 263 A N -0.568 122.315 122.820 0.104 0.000 2.251 263 A HA 0.302 4.609 4.320 -0.022 0.000 0.209 263 A C 0.788 178.411 177.584 0.066 0.000 1.187 263 A CA 1.474 53.559 52.037 0.080 0.000 0.823 263 A CB -0.611 18.434 19.000 0.074 0.000 0.846 263 A HN 0.641 nan 8.150 nan 0.000 0.486 264 T N -1.872 112.701 114.554 0.031 0.000 13.097 264 T HA -0.317 4.020 4.350 -0.022 0.000 0.418 264 T C 0.782 175.489 174.700 0.011 0.000 1.446 264 T CA 1.867 63.959 62.100 -0.014 0.000 2.371 264 T CB -2.321 66.543 68.868 -0.007 0.000 2.810 264 T HN 1.962 nan 8.240 nan 0.000 0.655 265 C N 0.383 119.721 119.300 0.064 0.000 3.292 265 C HA 0.744 5.191 4.460 -0.022 0.000 0.338 265 C C -3.074 171.958 174.990 0.070 0.000 1.323 265 C CA -1.908 57.152 59.018 0.070 0.000 1.232 265 C CB 1.022 28.821 27.740 0.098 0.000 1.517 265 C HN 0.422 nan 8.230 nan 0.000 0.470 266 P HA 0.365 nan 4.420 nan 0.000 0.279 266 P C -0.613 176.681 177.300 -0.010 0.000 1.282 266 P CA -0.413 62.708 63.100 0.035 0.000 0.788 266 P CB 0.336 32.069 31.700 0.054 0.000 1.139 267 V N 0.962 120.828 119.914 -0.080 0.000 2.521 267 V HA -0.035 4.072 4.120 -0.022 0.000 0.286 267 V C 1.534 177.480 176.094 -0.246 0.000 1.034 267 V CA 0.766 62.917 62.300 -0.247 0.000 1.045 267 V CB -0.028 31.532 31.823 -0.437 0.000 0.974 267 V HN 0.653 nan 8.190 nan 0.000 0.480 268 T N 5.255 119.684 114.554 -0.207 0.000 2.674 268 T HA -0.198 4.139 4.350 -0.022 0.000 0.265 268 T C 1.463 176.162 174.700 -0.003 0.000 1.039 268 T CA 2.387 64.458 62.100 -0.049 0.000 1.150 268 T CB -0.359 68.540 68.868 0.050 0.000 0.864 268 T HN 0.788 nan 8.240 nan 0.000 0.427 269 F N 0.880 120.860 119.950 0.050 0.000 2.293 269 F HA 0.206 4.720 4.527 -0.022 0.000 0.300 269 F C 2.029 177.933 175.800 0.174 0.000 1.086 269 F CA 0.269 58.310 58.000 0.070 0.000 1.375 269 F CB -1.076 37.924 39.000 0.000 0.000 1.045 269 F HN 0.067 nan 8.300 nan 0.000 0.516 270 I N 0.506 120.999 120.570 -0.128 0.000 2.353 270 I HA -0.221 3.936 4.170 -0.022 0.000 0.248 270 I C 2.523 178.698 176.117 0.098 0.000 1.119 270 I CA 1.227 62.599 61.300 0.121 0.000 1.417 270 I CB -0.509 37.510 38.000 0.031 0.000 1.078 270 I HN 0.250 nan 8.210 nan 0.000 0.421 271 Q N -0.297 119.523 119.800 0.033 0.000 2.084 271 Q HA -0.265 4.062 4.340 -0.022 0.000 0.202 271 Q C 2.146 178.160 176.000 0.023 0.000 0.978 271 Q CA 1.908 57.716 55.803 0.008 0.000 0.844 271 Q CB -0.310 28.449 28.738 0.035 0.000 0.898 271 Q HN 0.542 nan 8.270 nan 0.000 0.426 272 Y N 0.967 121.261 120.300 -0.010 0.000 2.145 272 Y HA -0.268 4.272 4.550 -0.018 0.000 0.286 272 Y C 2.237 178.095 175.900 -0.069 0.000 1.145 272 Y CA 1.526 59.617 58.100 -0.015 0.000 1.148 272 Y CB -0.346 38.147 38.460 0.055 0.000 0.981 272 Y HN 0.083 nan 8.280 nan 0.000 0.507 273 A N 0.580 123.496 122.820 0.161 0.000 1.908 273 A HA -0.153 4.154 4.320 -0.022 0.000 0.218 273 A C 2.394 179.834 177.584 -0.241 0.000 1.181 273 A CA 2.000 54.066 52.037 0.049 0.000 0.627 273 A CB -1.518 17.664 19.000 0.303 0.000 0.818 273 A HN 0.642 nan 8.150 nan 0.000 0.445 274 A N -0.315 122.319 122.820 -0.309 0.000 1.930 274 A HA 0.227 4.534 4.320 -0.022 0.000 0.217 274 A C 2.483 179.852 177.584 -0.358 0.000 1.175 274 A CA 1.879 53.587 52.037 -0.549 0.000 0.627 274 A CB -0.924 17.457 19.000 -1.032 0.000 0.815 274 A HN 1.005 nan 8.150 nan 0.000 0.443 275 A N -0.055 122.586 122.820 -0.299 0.000 1.877 275 A HA -0.140 4.167 4.320 -0.022 0.000 0.216 275 A C 2.091 179.493 177.584 -0.303 0.000 1.186 275 A CA 1.762 53.662 52.037 -0.228 0.000 0.620 275 A CB -0.343 18.519 19.000 -0.229 0.000 0.822 275 A HN 0.339 nan 8.150 nan 0.000 0.443 276 K N -0.047 120.021 120.400 -0.554 0.000 2.097 276 K HA -0.004 4.303 4.320 -0.022 0.000 0.205 276 K C 2.248 178.537 176.600 -0.518 0.000 1.050 276 K CA 1.259 57.091 56.287 -0.758 0.000 0.938 276 K CB -0.835 30.721 32.500 -1.574 0.000 0.718 276 K HN 0.449 nan 8.250 nan 0.000 0.442 277 A N 1.623 124.204 122.820 -0.399 0.000 1.902 277 A HA -0.123 4.184 4.320 -0.022 0.000 0.217 277 A C 2.318 179.814 177.584 -0.147 0.000 1.181 277 A CA 1.204 53.076 52.037 -0.275 0.000 0.623 277 A CB -0.681 18.026 19.000 -0.489 0.000 0.818 277 A HN 0.188 nan 8.150 nan 0.000 0.443 278 L N -1.147 120.122 121.223 0.077 0.000 2.131 278 L HA -0.180 4.147 4.340 -0.022 0.000 0.210 278 L C 1.957 179.054 176.870 0.378 0.000 1.092 278 L CA 1.630 56.688 54.840 0.362 0.000 0.759 278 L CB -0.264 42.011 42.059 0.360 0.000 0.903 278 L HN 0.358 nan 8.230 nan 0.000 0.435 279 K N -1.265 119.226 120.400 0.151 0.000 2.374 279 K HA 0.057 4.364 4.320 -0.022 0.000 0.196 279 K C 0.076 176.754 176.600 0.131 0.000 1.023 279 K CA -0.105 56.264 56.287 0.137 0.000 1.103 279 K CB 0.205 32.718 32.500 0.021 0.000 0.848 279 K HN 0.038 nan 8.250 nan 0.000 0.528 280 D N 1.922 122.388 120.400 0.109 0.000 2.274 280 D HA -0.025 4.602 4.640 -0.022 0.000 0.239 280 D C 0.959 177.297 176.300 0.063 0.000 1.104 280 D CA -0.023 54.018 54.000 0.068 0.000 0.840 280 D CB 1.143 42.004 40.800 0.102 0.000 1.100 280 D HN 0.175 nan 8.370 nan 0.000 0.477 281 E N 4.365 124.612 120.200 0.078 0.000 2.160 281 E HA -0.236 4.101 4.350 -0.022 0.000 0.195 281 E C 1.126 177.724 176.600 -0.003 0.000 0.991 281 E CA 0.875 57.346 56.400 0.119 0.000 0.810 281 E CB -0.121 29.614 29.700 0.057 0.000 0.742 281 E HN 0.487 nan 8.360 nan 0.000 0.466 282 R N 0.756 121.127 120.500 -0.216 0.000 2.148 282 R HA 0.032 4.359 4.340 -0.022 0.000 0.227 282 R C 2.562 178.677 176.300 -0.308 0.000 1.103 282 R CA 1.146 57.023 56.100 -0.371 0.000 0.983 282 R CB -0.113 29.722 30.300 -0.774 0.000 0.874 282 R HN 0.124 nan 8.270 nan 0.000 0.451 283 S N 0.046 115.556 115.700 -0.317 0.000 2.355 283 S HA -0.134 4.322 4.470 -0.022 0.000 0.222 283 S C 1.358 175.662 174.600 -0.494 0.000 1.031 283 S CA 1.120 59.025 58.200 -0.491 0.000 0.993 283 S CB -0.187 62.418 63.200 -0.991 0.000 0.859 283 S HN 0.459 nan 8.310 nan 0.000 0.453 284 W N 2.246 123.561 121.300 0.025 0.000 2.467 284 W HA 0.086 4.740 4.660 -0.010 0.000 0.275 284 W C 2.376 178.894 176.519 -0.002 0.000 1.239 284 W CA 0.227 57.583 57.345 0.018 0.000 1.266 284 W CB -0.057 29.404 29.460 0.002 0.000 1.112 284 W HN 0.140 nan 8.180 nan 0.000 0.576 285 K N 1.584 122.054 120.400 0.118 0.000 2.057 285 K HA -0.137 4.170 4.320 -0.022 0.000 0.206 285 K C 1.984 178.598 176.600 0.023 0.000 1.050 285 K CA 1.786 58.108 56.287 0.057 0.000 0.935 285 K CB -0.606 31.893 32.500 -0.001 0.000 0.715 285 K HN 0.119 nan 8.250 nan 0.000 0.439 286 A N 1.208 124.018 122.820 -0.017 0.000 1.902 286 A HA -0.074 4.233 4.320 -0.022 0.000 0.217 286 A C 2.447 180.022 177.584 -0.016 0.000 1.181 286 A CA 1.629 53.639 52.037 -0.045 0.000 0.623 286 A CB -0.648 18.317 19.000 -0.058 0.000 0.818 286 A HN 0.149 nan 8.150 nan 0.000 0.443 287 V N 0.179 120.128 119.914 0.058 0.000 2.287 287 V HA -0.259 3.848 4.120 -0.022 0.000 0.248 287 V C 2.628 178.832 176.094 0.184 0.000 1.053 287 V CA 2.474 64.868 62.300 0.156 0.000 1.027 287 V CB -0.731 31.167 31.823 0.125 0.000 0.646 287 V HN 0.728 nan 8.190 nan 0.000 0.447 288 E N 0.236 120.523 120.200 0.145 0.000 2.110 288 E HA -0.205 4.132 4.350 -0.022 0.000 0.193 288 E C 2.138 178.799 176.600 0.101 0.000 0.988 288 E CA 1.235 57.720 56.400 0.142 0.000 0.804 288 E CB -0.210 29.562 29.700 0.119 0.000 0.745 288 E HN 0.507 nan 8.360 nan 0.000 0.458 289 E N -0.149 120.065 120.200 0.024 0.000 2.106 289 E HA -0.134 4.203 4.350 -0.022 0.000 0.192 289 E C 2.120 178.636 176.600 -0.141 0.000 0.984 289 E CA 1.113 57.486 56.400 -0.046 0.000 0.806 289 E CB -0.289 29.357 29.700 -0.090 0.000 0.750 289 E HN 0.455 nan 8.360 nan 0.000 0.458 290 M N -0.189 119.268 119.600 -0.239 0.000 2.132 290 M HA -0.099 4.368 4.480 -0.022 0.000 0.263 290 M C 2.440 178.680 176.300 -0.100 0.000 1.065 290 M CA 1.104 56.072 55.300 -0.553 0.000 1.122 290 M CB -0.211 32.040 32.600 -0.582 0.000 1.365 290 M HN -0.032 nan 8.290 nan 0.000 0.411 291 R N 0.948 121.664 120.500 0.360 0.000 2.081 291 R HA -0.149 4.178 4.340 -0.022 0.000 0.235 291 R C 1.981 178.584 176.300 0.505 0.000 1.131 291 R CA 1.543 58.043 56.100 0.667 0.000 0.960 291 R CB -0.024 30.609 30.300 0.555 0.000 0.856 291 R HN 0.319 nan 8.270 nan 0.000 0.436 292 K N -0.084 120.485 120.400 0.280 0.000 2.097 292 K HA -0.193 4.114 4.320 -0.022 0.000 0.206 292 K C 2.006 178.713 176.600 0.179 0.000 1.049 292 K CA 1.540 57.953 56.287 0.209 0.000 0.933 292 K CB -0.073 32.501 32.500 0.123 0.000 0.717 292 K HN 0.103 nan 8.250 nan 0.000 0.442 293 E N 0.581 120.865 120.200 0.139 0.000 2.072 293 E HA -0.144 4.193 4.350 -0.022 0.000 0.190 293 E C 1.637 178.391 176.600 0.257 0.000 0.982 293 E CA 1.433 57.927 56.400 0.156 0.000 0.803 293 E CB -0.293 29.520 29.700 0.188 0.000 0.755 293 E HN 0.380 nan 8.360 nan 0.000 0.453 294 Y N 0.153 120.657 120.300 0.339 0.000 2.165 294 Y HA -0.208 4.328 4.550 -0.023 0.000 0.286 294 Y C 2.234 178.208 175.900 0.123 0.000 1.155 294 Y CA 0.885 59.207 58.100 0.371 0.000 1.164 294 Y CB -0.086 38.683 38.460 0.516 0.000 0.978 294 Y HN 0.165 nan 8.280 nan 0.000 0.513 295 D N 0.292 120.824 120.400 0.220 0.000 2.117 295 D HA -0.183 4.444 4.640 -0.022 0.000 0.197 295 D C 2.177 178.430 176.300 -0.079 0.000 0.987 295 D CA 1.150 55.069 54.000 -0.135 0.000 0.829 295 D CB -0.184 40.674 40.800 0.097 0.000 0.961 295 D HN 0.149 nan 8.370 nan 0.000 0.460 296 R N -0.076 120.461 120.500 0.062 0.000 2.081 296 R HA -0.060 4.267 4.340 -0.022 0.000 0.235 296 R C 2.413 178.822 176.300 0.182 0.000 1.131 296 R CA 1.189 57.351 56.100 0.104 0.000 0.960 296 R CB 0.053 30.406 30.300 0.088 0.000 0.856 296 R HN 0.108 nan 8.270 nan 0.000 0.436 297 R N -0.300 120.296 120.500 0.159 0.000 2.092 297 R HA -0.097 4.230 4.340 -0.022 0.000 0.231 297 R C 2.492 178.587 176.300 -0.341 0.000 1.119 297 R CA 1.445 57.567 56.100 0.037 0.000 0.970 297 R CB -0.374 30.012 30.300 0.144 0.000 0.864 297 R HN 0.213 nan 8.270 nan 0.000 0.440 298 R N 1.725 121.815 120.500 -0.683 0.000 2.083 298 R HA -0.180 4.147 4.340 -0.022 0.000 0.237 298 R C 1.661 177.757 176.300 -0.339 0.000 1.137 298 R CA 1.841 57.364 56.100 -0.961 0.000 0.951 298 R CB -0.011 29.725 30.300 -0.939 0.000 0.851 298 R HN 0.115 nan 8.270 nan 0.000 0.434 299 K N 0.290 120.590 120.400 -0.167 0.000 2.097 299 K HA -0.151 4.156 4.320 -0.022 0.000 0.205 299 K C 2.082 178.755 176.600 0.121 0.000 1.050 299 K CA 1.234 57.543 56.287 0.037 0.000 0.938 299 K CB -0.232 32.292 32.500 0.040 0.000 0.718 299 K HN 0.132 nan 8.250 nan 0.000 0.442 300 L N 1.087 122.332 121.223 0.035 0.000 1.976 300 L HA -0.170 4.157 4.340 -0.022 0.000 0.209 300 L C 2.145 178.993 176.870 -0.036 0.000 1.071 300 L CA 1.538 56.371 54.840 -0.011 0.000 0.746 300 L CB -0.583 41.361 42.059 -0.193 0.000 0.890 300 L HN 0.077 nan 8.230 nan 0.000 0.432 301 V N -2.737 117.134 119.914 -0.071 0.000 2.490 301 V HA -0.243 3.864 4.120 -0.022 0.000 0.250 301 V C 2.238 178.371 176.094 0.066 0.000 1.061 301 V CA 1.680 63.969 62.300 -0.017 0.000 1.064 301 V CB -1.799 30.026 31.823 0.004 0.000 0.670 301 V HN 0.754 nan 8.190 nan 0.000 0.461 302 W N 1.441 122.698 121.300 -0.072 0.000 2.379 302 W HA -0.010 4.638 4.660 -0.020 0.000 0.307 302 W C 2.379 178.893 176.519 -0.009 0.000 1.200 302 W CA 1.908 59.239 57.345 -0.022 0.000 1.297 302 W CB -0.064 29.378 29.460 -0.030 0.000 1.140 302 W HN 0.002 nan 8.180 nan 0.000 0.507 303 K N 0.455 120.843 120.400 -0.020 0.000 1.985 303 K HA -0.145 4.162 4.320 -0.022 0.000 0.210 303 K C 2.013 178.475 176.600 -0.231 0.000 1.047 303 K CA 1.557 57.706 56.287 -0.230 0.000 0.932 303 K CB -0.917 31.585 32.500 0.002 0.000 0.716 303 K HN 0.144 nan 8.250 nan 0.000 0.439 304 R N 0.956 121.388 120.500 -0.113 0.000 2.083 304 R HA -0.053 4.274 4.340 -0.022 0.000 0.237 304 R C 2.582 178.823 176.300 -0.099 0.000 1.137 304 R CA 1.033 57.079 56.100 -0.090 0.000 0.951 304 R CB -1.021 29.244 30.300 -0.058 0.000 0.851 304 R HN 0.237 nan 8.270 nan 0.000 0.434 305 L N 0.542 121.705 121.223 -0.100 0.000 2.017 305 L HA -0.198 4.129 4.340 -0.022 0.000 0.208 305 L C 1.953 178.743 176.870 -0.134 0.000 1.073 305 L CA 1.587 56.380 54.840 -0.077 0.000 0.745 305 L CB -0.512 41.530 42.059 -0.029 0.000 0.894 305 L HN 0.229 nan 8.230 nan 0.000 0.432 306 N N -0.266 118.274 118.700 -0.266 0.000 2.120 306 N HA -0.225 4.502 4.740 -0.022 0.000 0.188 306 N C 1.694 177.081 175.510 -0.204 0.000 1.024 306 N CA 1.423 54.298 53.050 -0.291 0.000 0.852 306 N CB -0.043 38.115 38.487 -0.548 0.000 1.003 306 N HN 0.485 nan 8.380 nan 0.000 0.424 307 E N 1.056 121.135 120.200 -0.203 0.000 2.274 307 E HA -0.179 4.158 4.350 -0.022 0.000 0.194 307 E C 1.704 178.256 176.600 -0.081 0.000 0.996 307 E CA 0.827 57.148 56.400 -0.131 0.000 0.840 307 E CB -0.325 29.304 29.700 -0.118 0.000 0.772 307 E HN 0.584 nan 8.360 nan 0.000 0.491 308 M N -1.459 118.099 119.600 -0.071 0.000 2.556 308 M HA 0.375 4.842 4.480 -0.022 0.000 0.245 308 M C 1.256 177.541 176.300 -0.024 0.000 1.128 308 M CA 1.187 56.466 55.300 -0.036 0.000 1.069 308 M CB 0.646 33.236 32.600 -0.016 0.000 1.469 308 M HN 0.145 nan 8.290 nan 0.000 0.494 309 G N 1.627 110.402 108.800 -0.041 0.000 2.175 309 G HA2 -0.082 3.865 3.960 -0.022 0.000 0.182 309 G HA3 -0.082 3.865 3.960 -0.022 0.000 0.182 309 G C -0.323 174.559 174.900 -0.030 0.000 1.003 309 G CA -0.412 44.670 45.100 -0.030 0.000 0.666 309 G HN 0.413 nan 8.290 nan 0.000 0.506 310 L N 1.473 122.672 121.223 -0.040 0.000 2.301 310 L HA 0.383 4.710 4.340 -0.022 0.000 0.278 310 L C -2.366 174.477 176.870 -0.046 0.000 1.022 310 L CA -2.092 52.719 54.840 -0.048 0.000 0.854 310 L CB 1.715 43.745 42.059 -0.048 0.000 1.226 310 L HN -0.167 nan 8.230 nan 0.000 0.429 311 P HA 0.021 nan 4.420 nan 0.000 0.261 311 P C -0.750 176.598 177.300 0.081 0.000 1.203 311 P CA 0.506 63.614 63.100 0.013 0.000 0.767 311 P CB 0.516 32.234 31.700 0.031 0.000 0.785 312 T N 2.951 117.561 114.554 0.093 0.000 2.881 312 T HA 0.264 4.601 4.350 -0.022 0.000 0.291 312 T C -0.121 174.810 174.700 0.386 0.000 0.990 312 T CA -0.552 61.676 62.100 0.214 0.000 0.976 312 T CB 0.937 69.894 68.868 0.148 0.000 0.970 312 T HN -0.082 nan 8.240 nan 0.000 0.438 313 V N 3.842 124.002 119.914 0.409 0.000 2.572 313 V HA 0.161 4.268 4.120 -0.022 0.000 0.291 313 V C 0.867 177.197 176.094 0.394 0.000 1.039 313 V CA -0.291 62.243 62.300 0.390 0.000 1.055 313 V CB 0.640 32.673 31.823 0.349 0.000 0.969 313 V HN 0.721 nan 8.190 nan 0.000 0.482 314 K N 7.807 128.331 120.400 0.208 0.000 2.378 314 K HA 0.207 4.514 4.320 -0.022 0.000 0.288 314 K C -2.160 174.433 176.600 -0.012 0.000 1.057 314 K CA -1.291 54.876 56.287 -0.200 0.000 0.971 314 K CB 0.680 32.644 32.500 -0.893 0.000 0.975 314 K HN 0.470 nan 8.250 nan 0.000 0.475 315 P HA 0.083 nan 4.420 nan 0.000 0.275 315 P C -0.816 176.587 177.300 0.172 0.000 1.228 315 P CA -0.143 63.045 63.100 0.145 0.000 0.786 315 P CB 1.040 32.869 31.700 0.214 0.000 0.927 316 K N 0.627 121.137 120.400 0.183 0.000 2.358 316 K HA 0.337 4.644 4.320 -0.022 0.000 0.200 316 K C 0.872 177.601 176.600 0.215 0.000 1.030 316 K CA -0.051 56.371 56.287 0.225 0.000 1.097 316 K CB 0.767 33.331 32.500 0.108 0.000 0.862 316 K HN 0.665 nan 8.250 nan 0.000 0.534 317 G N -0.164 108.758 108.800 0.202 0.000 2.649 317 G HA2 0.587 4.534 3.960 -0.022 0.000 0.290 317 G HA3 0.587 4.534 3.960 -0.022 0.000 0.290 317 G C -0.941 173.984 174.900 0.043 0.000 1.426 317 G CA -0.183 44.937 45.100 0.033 0.000 0.794 317 G HN 0.119 nan 8.290 nan 0.000 0.483 318 A N -1.111 121.653 122.820 -0.093 0.000 6.088 318 A HA 0.171 4.478 4.320 -0.022 0.000 0.261 318 A C 0.286 177.542 177.584 -0.548 0.000 2.138 318 A CA 1.634 53.334 52.037 -0.561 0.000 0.708 318 A CB -1.535 16.855 19.000 -1.017 0.000 1.068 318 A HN 2.339 nan 8.150 nan 0.000 0.364 319 F N -3.399 115.946 119.950 -1.007 0.000 2.733 319 F HA 0.709 5.222 4.527 -0.022 0.000 0.380 319 F C -0.366 174.329 175.800 -1.841 0.000 1.324 319 F CA -0.824 56.214 58.000 -1.603 0.000 1.178 319 F CB 0.026 38.016 39.000 -1.684 0.000 1.093 319 F HN 0.480 nan 8.300 nan 0.000 0.512 320 Y N 1.373 121.305 120.300 -0.613 0.000 2.536 320 Y HA 0.712 5.249 4.550 -0.022 0.000 0.347 320 Y C -0.605 175.304 175.900 0.015 0.000 1.000 320 Y CA -1.986 55.947 58.100 -0.278 0.000 1.051 320 Y CB 2.290 40.549 38.460 -0.335 0.000 1.259 320 Y HN 0.200 nan 8.280 nan 0.000 0.468 321 I N 2.144 122.905 120.570 0.317 0.000 2.582 321 I HA 0.410 4.566 4.170 -0.022 0.000 0.292 321 I C -1.761 174.536 176.117 0.300 0.000 1.066 321 I CA -0.824 60.669 61.300 0.321 0.000 1.053 321 I CB 1.574 39.797 38.000 0.372 0.000 1.241 321 I HN 0.703 nan 8.210 nan 0.000 0.421 322 F N 9.380 129.338 119.950 0.013 0.000 2.389 322 F HA 0.483 4.998 4.527 -0.021 0.000 0.327 322 F C -2.081 173.772 175.800 0.087 0.000 1.204 322 F CA -2.187 55.769 58.000 -0.073 0.000 1.209 322 F CB 0.782 39.547 39.000 -0.390 0.000 1.460 322 F HN 0.235 nan 8.300 nan 0.000 0.537 323 P HA -0.061 nan 4.420 nan 0.000 0.268 323 P C -0.622 176.676 177.300 -0.003 0.000 1.205 323 P CA -0.193 62.938 63.100 0.051 0.000 0.771 323 P CB 0.860 32.552 31.700 -0.013 0.000 0.858 324 R N 3.095 123.633 120.500 0.062 0.000 2.347 324 R HA 0.164 4.491 4.340 -0.022 0.000 0.304 324 R C 0.790 176.888 176.300 -0.336 0.000 1.072 324 R CA -0.176 55.825 56.100 -0.166 0.000 0.980 324 R CB -0.038 30.224 30.300 -0.063 0.000 0.986 324 R HN 0.456 nan 8.270 nan 0.000 0.448 325 I N 2.555 122.812 120.570 -0.521 0.000 4.327 325 I HA 0.136 4.293 4.170 -0.022 0.000 0.331 325 I C 1.755 177.663 176.117 -0.349 0.000 1.348 325 I CA -0.168 60.790 61.300 -0.571 0.000 1.152 325 I CB 0.065 37.361 38.000 -1.172 0.000 1.151 325 I HN 0.624 nan 8.210 nan 0.000 0.410 326 R N 0.877 121.167 120.500 -0.351 0.000 2.159 326 R HA -0.122 4.205 4.340 -0.022 0.000 0.237 326 R C 0.668 176.891 176.300 -0.128 0.000 1.131 326 R CA 1.874 57.839 56.100 -0.226 0.000 0.982 326 R CB -0.986 29.164 30.300 -0.249 0.000 0.868 326 R HN 0.271 nan 8.270 nan 0.000 0.453 327 D N 0.954 121.282 120.400 -0.121 0.000 2.348 327 D HA -0.084 4.543 4.640 -0.022 0.000 0.216 327 D C 1.585 177.868 176.300 -0.029 0.000 0.970 327 D CA 1.672 55.634 54.000 -0.063 0.000 0.889 327 D CB 0.046 40.813 40.800 -0.055 0.000 0.912 327 D HN 0.550 nan 8.370 nan 0.000 0.524 328 T N -3.394 111.150 114.554 -0.016 0.000 3.085 328 T HA 0.196 4.533 4.350 -0.022 0.000 0.263 328 T C 1.776 176.497 174.700 0.036 0.000 1.127 328 T CA 0.913 63.038 62.100 0.042 0.000 1.103 328 T CB 0.225 69.182 68.868 0.147 0.000 0.921 328 T HN 0.189 nan 8.240 nan 0.000 0.510 329 G N 0.896 109.703 108.800 0.010 0.000 2.195 329 G HA2 -0.193 3.754 3.960 -0.022 0.000 0.246 329 G HA3 -0.193 3.754 3.960 -0.022 0.000 0.246 329 G C -0.060 174.853 174.900 0.021 0.000 0.984 329 G CA 0.149 45.255 45.100 0.009 0.000 0.633 329 G HN 0.618 nan 8.290 nan 0.000 0.525 330 L N 1.607 122.860 121.223 0.050 0.000 2.399 330 L HA 0.620 4.947 4.340 -0.022 0.000 0.265 330 L C 1.522 178.421 176.870 0.048 0.000 1.089 330 L CA -0.328 54.556 54.840 0.073 0.000 0.802 330 L CB 1.298 43.454 42.059 0.161 0.000 1.180 330 L HN 0.362 nan 8.230 nan 0.000 0.454 331 T N -2.258 112.324 114.554 0.048 0.000 2.788 331 T HA 0.129 4.466 4.350 -0.022 0.000 0.280 331 T C 1.114 175.846 174.700 0.054 0.000 0.984 331 T CA -0.606 61.510 62.100 0.026 0.000 0.972 331 T CB 1.264 70.147 68.868 0.025 0.000 1.039 331 T HN 0.524 nan 8.240 nan 0.000 0.530 332 S N 0.254 115.967 115.700 0.022 0.000 2.368 332 S HA -0.092 4.365 4.470 -0.022 0.000 0.225 332 S C 2.007 176.668 174.600 0.102 0.000 1.030 332 S CA 1.221 59.444 58.200 0.037 0.000 0.999 332 S CB -0.379 62.833 63.200 0.019 0.000 0.844 332 S HN 0.706 nan 8.310 nan 0.000 0.459 333 K N 0.811 121.253 120.400 0.070 0.000 2.057 333 K HA -0.010 4.296 4.320 -0.022 0.000 0.206 333 K C 2.179 178.822 176.600 0.072 0.000 1.050 333 K CA 1.063 57.388 56.287 0.063 0.000 0.935 333 K CB -0.076 32.444 32.500 0.032 0.000 0.715 333 K HN 0.063 nan 8.250 nan 0.000 0.439 334 K N 0.132 120.576 120.400 0.073 0.000 2.148 334 K HA -0.079 4.228 4.320 -0.022 0.000 0.204 334 K C 1.685 178.328 176.600 0.071 0.000 1.050 334 K CA 0.965 57.286 56.287 0.056 0.000 0.942 334 K CB -0.153 32.373 32.500 0.044 0.000 0.724 334 K HN 0.061 nan 8.250 nan 0.000 0.446 335 F N 0.424 120.365 119.950 -0.015 0.000 2.146 335 F HA -0.197 4.317 4.527 -0.022 0.000 0.298 335 F C 2.454 178.251 175.800 -0.004 0.000 1.096 335 F CA 1.464 59.454 58.000 -0.017 0.000 1.275 335 F CB -0.455 38.526 39.000 -0.031 0.000 1.008 335 F HN -0.004 nan 8.300 nan 0.000 0.480 336 S N -0.100 115.736 115.700 0.227 0.000 2.368 336 S HA -0.222 4.235 4.470 -0.022 0.000 0.225 336 S C 1.941 176.554 174.600 0.021 0.000 1.030 336 S CA 1.756 60.041 58.200 0.142 0.000 0.999 336 S CB -0.493 62.798 63.200 0.151 0.000 0.844 336 S HN 0.598 nan 8.310 nan 0.000 0.459 337 E N 0.265 120.469 120.200 0.008 0.000 2.051 337 E HA -0.154 4.183 4.350 -0.022 0.000 0.192 337 E C 2.099 178.660 176.600 -0.065 0.000 0.991 337 E CA 1.404 57.793 56.400 -0.017 0.000 0.799 337 E CB -0.314 29.381 29.700 -0.009 0.000 0.748 337 E HN 0.443 nan 8.360 nan 0.000 0.449 338 L N 0.604 121.755 121.223 -0.121 0.000 2.046 338 L HA -0.193 4.134 4.340 -0.022 0.000 0.208 338 L C 2.148 178.897 176.870 -0.203 0.000 1.077 338 L CA 1.615 56.351 54.840 -0.173 0.000 0.747 338 L CB -0.203 41.706 42.059 -0.249 0.000 0.896 338 L HN 0.131 nan 8.230 nan 0.000 0.432 339 M N -1.258 118.180 119.600 -0.270 0.000 2.159 339 M HA -0.141 4.326 4.480 -0.022 0.000 0.263 339 M C 2.263 178.504 176.300 -0.098 0.000 1.063 339 M CA 1.513 56.686 55.300 -0.211 0.000 1.110 339 M CB -1.312 31.170 32.600 -0.196 0.000 1.374 339 M HN 0.392 nan 8.290 nan 0.000 0.411 340 L N 0.396 121.580 121.223 -0.064 0.000 2.072 340 L HA -0.118 4.209 4.340 -0.022 0.000 0.205 340 L C 2.413 179.259 176.870 -0.040 0.000 1.079 340 L CA 1.871 56.691 54.840 -0.033 0.000 0.752 340 L CB -0.710 41.344 42.059 -0.008 0.000 0.906 340 L HN 0.236 nan 8.230 nan 0.000 0.436 341 K N -0.631 119.740 120.400 -0.049 0.000 2.001 341 K HA -0.161 4.146 4.320 -0.022 0.000 0.208 341 K C 1.840 178.411 176.600 -0.048 0.000 1.048 341 K CA 1.967 58.228 56.287 -0.044 0.000 0.932 341 K CB -0.059 32.414 32.500 -0.045 0.000 0.715 341 K HN 0.475 nan 8.250 nan 0.000 0.437 342 E N -0.895 119.266 120.200 -0.065 0.000 2.201 342 E HA 0.035 4.372 4.350 -0.022 0.000 0.193 342 E C 1.619 178.183 176.600 -0.060 0.000 0.957 342 E CA 0.526 56.889 56.400 -0.062 0.000 0.858 342 E CB 0.367 30.022 29.700 -0.074 0.000 0.816 342 E HN 0.365 nan 8.360 nan 0.000 0.475 343 A N 0.811 123.588 122.820 -0.072 0.000 2.147 343 A HA 0.058 4.365 4.320 -0.022 0.000 0.211 343 A C 0.728 178.286 177.584 -0.042 0.000 1.160 343 A CA -0.095 51.907 52.037 -0.059 0.000 0.781 343 A CB 0.180 19.137 19.000 -0.072 0.000 0.842 343 A HN 0.003 nan 8.150 nan 0.000 0.475 344 R N -1.353 119.122 120.500 -0.042 0.000 3.422 344 R HA -0.133 4.193 4.340 -0.022 0.000 0.267 344 R C -1.022 175.262 176.300 -0.027 0.000 1.074 344 R CA 0.860 56.940 56.100 -0.033 0.000 0.718 344 R CB -2.804 27.479 30.300 -0.029 0.000 1.157 344 R HN 0.324 nan 8.270 nan 0.000 0.440 345 V N -0.012 119.889 119.914 -0.022 0.000 2.588 345 V HA 0.705 4.812 4.120 -0.022 0.000 0.304 345 V C 0.245 176.346 176.094 0.012 0.000 1.042 345 V CA -0.666 61.632 62.300 -0.005 0.000 0.877 345 V CB 2.170 33.997 31.823 0.006 0.000 0.996 345 V HN 0.332 nan 8.190 nan 0.000 0.425 346 A N 4.875 127.709 122.820 0.022 0.000 2.252 346 A HA 0.808 5.115 4.320 -0.022 0.000 0.309 346 A C -0.327 177.327 177.584 0.118 0.000 1.285 346 A CA -0.425 51.645 52.037 0.055 0.000 0.900 346 A CB 0.831 19.837 19.000 0.011 0.000 1.157 346 A HN 1.361 nan 8.150 nan 0.000 0.536 347 V N 1.154 121.161 119.914 0.155 0.000 2.864 347 V HA 0.786 4.893 4.120 -0.022 0.000 0.314 347 V C -0.256 175.974 176.094 0.227 0.000 1.073 347 V CA -0.862 61.560 62.300 0.204 0.000 0.956 347 V CB 1.537 33.494 31.823 0.223 0.000 1.023 347 V HN 0.507 nan 8.190 nan 0.000 0.435 348 V N 4.934 125.007 119.914 0.264 0.000 2.461 348 V HA 0.366 4.473 4.120 -0.022 0.000 0.275 348 V C -1.979 174.266 176.094 0.251 0.000 1.047 348 V CA -1.554 60.903 62.300 0.261 0.000 0.955 348 V CB 1.173 33.202 31.823 0.343 0.000 0.988 348 V HN 0.903 nan 8.190 nan 0.000 0.471 349 P HA 0.034 nan 4.420 nan 0.000 0.264 349 P C 1.093 178.512 177.300 0.198 0.000 1.193 349 P CA 0.309 63.487 63.100 0.130 0.000 0.763 349 P CB 0.923 32.665 31.700 0.071 0.000 0.810 350 G N 3.332 112.252 108.800 0.200 0.000 2.485 350 G HA2 -0.290 3.657 3.960 -0.022 0.000 0.221 350 G HA3 -0.290 3.657 3.960 -0.022 0.000 0.221 350 G C 1.525 176.666 174.900 0.401 0.000 1.115 350 G CA 0.938 46.291 45.100 0.422 0.000 0.751 350 G HN 0.588 nan 8.290 nan 0.000 0.567 351 S N 0.810 116.610 115.700 0.166 0.000 2.442 351 S HA 0.147 4.604 4.470 -0.022 0.000 0.236 351 S C 2.423 177.001 174.600 -0.037 0.000 1.007 351 S CA 1.193 59.439 58.200 0.075 0.000 0.965 351 S CB -0.260 62.958 63.200 0.030 0.000 0.773 351 S HN 0.579 nan 8.310 nan 0.000 0.504 352 A N 0.550 123.266 122.820 -0.173 0.000 2.121 352 A HA 0.262 4.569 4.320 -0.022 0.000 0.218 352 A C 1.167 178.358 177.584 -0.654 0.000 1.154 352 A CA 0.542 52.296 52.037 -0.473 0.000 0.679 352 A CB -0.715 17.870 19.000 -0.692 0.000 0.795 352 A HN 0.581 nan 8.150 nan 0.000 0.458 353 F N -0.310 119.601 119.950 -0.065 0.000 2.668 353 F HA 0.477 4.992 4.527 -0.022 0.000 0.297 353 F C 1.234 176.966 175.800 -0.113 0.000 1.124 353 F CA 0.357 58.277 58.000 -0.133 0.000 1.353 353 F CB 0.028 38.928 39.000 -0.166 0.000 0.992 353 F HN 0.355 nan 8.300 nan 0.000 0.524 354 G N 0.100 108.910 108.800 0.016 0.000 2.497 354 G HA2 -0.155 3.792 3.960 -0.022 0.000 0.686 354 G HA3 -0.155 3.792 3.960 -0.022 0.000 0.686 354 G C 0.389 175.312 174.900 0.039 0.000 1.288 354 G CA -0.872 44.231 45.100 0.004 0.000 0.899 354 G HN 0.106 nan 8.290 nan 0.000 0.608 355 K N 0.120 120.532 120.400 0.022 0.000 2.103 355 K HA -0.016 4.291 4.320 -0.022 0.000 0.207 355 K C 2.856 179.501 176.600 0.075 0.000 1.048 355 K CA 1.864 58.176 56.287 0.042 0.000 0.930 355 K CB -0.178 32.341 32.500 0.032 0.000 0.716 355 K HN 0.817 nan 8.250 nan 0.000 0.444 356 A N 0.940 123.792 122.820 0.054 0.000 2.172 356 A HA -0.027 4.280 4.320 -0.022 0.000 0.216 356 A C 2.138 179.842 177.584 0.200 0.000 1.154 356 A CA 1.441 53.521 52.037 0.072 0.000 0.701 356 A CB -0.595 18.378 19.000 -0.044 0.000 0.789 356 A HN 0.427 nan 8.150 nan 0.000 0.465 357 G N -0.625 108.312 108.800 0.228 0.000 2.623 357 G HA2 0.092 4.039 3.960 -0.022 0.000 0.214 357 G HA3 0.092 4.039 3.960 -0.022 0.000 0.214 357 G C 0.612 175.750 174.900 0.397 0.000 1.138 357 G CA 0.437 45.792 45.100 0.426 0.000 0.794 357 G HN 0.514 nan 8.290 nan 0.000 0.535 358 E N 0.358 120.700 120.200 0.237 0.000 2.452 358 E HA 0.367 4.704 4.350 -0.022 0.000 0.261 358 E C 1.264 177.899 176.600 0.059 0.000 0.987 358 E CA 0.932 57.405 56.400 0.121 0.000 0.926 358 E CB 0.198 29.943 29.700 0.075 0.000 0.934 358 E HN 0.465 nan 8.360 nan 0.000 0.452 359 G N 2.498 111.228 108.800 -0.118 0.000 2.176 359 G HA2 -0.248 3.699 3.960 -0.022 0.000 0.232 359 G HA3 -0.248 3.699 3.960 -0.022 0.000 0.232 359 G C -0.410 174.033 174.900 -0.762 0.000 0.986 359 G CA 0.252 45.117 45.100 -0.392 0.000 0.643 359 G HN 0.434 nan 8.290 nan 0.000 0.522 360 Y N -1.805 118.309 120.300 -0.311 0.000 2.669 360 Y HA 0.794 5.331 4.550 -0.021 0.000 0.335 360 Y C 0.008 175.525 175.900 -0.638 0.000 1.116 360 Y CA -1.203 56.519 58.100 -0.630 0.000 1.081 360 Y CB 2.119 39.870 38.460 -1.182 0.000 1.297 360 Y HN 0.223 nan 8.280 nan 0.000 0.484 361 V N 1.204 120.773 119.914 -0.576 0.000 2.932 361 V HA 0.461 4.568 4.120 -0.022 0.000 0.307 361 V C -1.115 174.857 176.094 -0.203 0.000 1.147 361 V CA -0.984 61.153 62.300 -0.272 0.000 0.951 361 V CB 2.389 34.125 31.823 -0.145 0.000 1.031 361 V HN 0.713 nan 8.190 nan 0.000 0.426 362 R N 4.392 124.983 120.500 0.151 0.000 2.368 362 R HA 0.702 5.029 4.340 -0.022 0.000 0.302 362 R C -1.358 175.092 176.300 0.250 0.000 1.002 362 R CA -0.404 55.867 56.100 0.285 0.000 0.929 362 R CB 1.072 31.494 30.300 0.202 0.000 1.073 362 R HN 0.679 nan 8.270 nan 0.000 0.464 363 I N 2.062 122.786 120.570 0.256 0.000 2.498 363 I HA 0.143 4.300 4.170 -0.022 0.000 0.290 363 I C -0.370 175.926 176.117 0.299 0.000 1.032 363 I CA -0.550 60.902 61.300 0.254 0.000 1.073 363 I CB 2.239 40.369 38.000 0.216 0.000 1.251 363 I HN 0.524 nan 8.210 nan 0.000 0.426 364 S N 5.173 121.035 115.700 0.270 0.000 2.442 364 S HA 0.322 4.779 4.470 -0.022 0.000 0.297 364 S C 0.052 174.700 174.600 0.079 0.000 1.131 364 S CA -0.498 57.803 58.200 0.169 0.000 1.092 364 S CB 0.362 63.698 63.200 0.227 0.000 0.998 364 S HN 0.509 nan 8.310 nan 0.000 0.478 365 Y N 2.713 123.021 120.300 0.013 0.000 2.583 365 Y HA 0.620 5.156 4.550 -0.022 0.000 0.294 365 Y C 0.733 176.590 175.900 -0.073 0.000 1.170 365 Y CA -0.600 57.492 58.100 -0.014 0.000 1.265 365 Y CB -0.450 38.020 38.460 0.017 0.000 1.119 365 Y HN 0.638 nan 8.280 nan 0.000 0.522 366 A N 1.278 123.942 122.820 -0.259 0.000 3.091 366 A HA 0.511 4.818 4.320 -0.022 0.000 0.264 366 A C 0.231 177.670 177.584 -0.241 0.000 1.673 366 A CA 0.290 52.084 52.037 -0.406 0.000 1.362 366 A CB -0.660 17.658 19.000 -1.135 0.000 1.137 366 A HN 0.420 nan 8.150 nan 0.000 0.617 367 T N -0.472 114.006 114.554 -0.127 0.000 2.830 367 T HA 0.531 4.868 4.350 -0.022 0.000 0.322 367 T C -0.228 174.422 174.700 -0.082 0.000 1.501 367 T CA 0.115 62.141 62.100 -0.124 0.000 1.036 367 T CB 0.983 69.811 68.868 -0.067 0.000 1.379 367 T HN 1.470 nan 8.240 nan 0.000 0.493 368 A N 2.393 125.163 122.820 -0.084 0.000 2.598 368 A HA 0.152 4.459 4.320 -0.022 0.000 0.239 368 A C 0.866 178.480 177.584 0.051 0.000 1.032 368 A CA 0.521 52.546 52.037 -0.020 0.000 0.760 368 A CB -0.532 18.460 19.000 -0.013 0.000 0.946 368 A HN 1.046 nan 8.150 nan 0.000 0.512 369 Y N 1.805 122.093 120.300 -0.021 0.000 2.193 369 Y HA -0.250 4.287 4.550 -0.022 0.000 0.285 369 Y C 1.938 177.839 175.900 0.002 0.000 1.166 369 Y CA 2.726 60.827 58.100 0.002 0.000 1.181 369 Y CB -0.025 38.439 38.460 0.008 0.000 0.976 369 Y HN 0.867 nan 8.280 nan 0.000 0.520 370 E N 0.116 120.428 120.200 0.185 0.000 2.106 370 E HA -0.152 4.185 4.350 -0.022 0.000 0.192 370 E C 2.030 178.639 176.600 0.014 0.000 0.984 370 E CA 1.486 57.950 56.400 0.106 0.000 0.806 370 E CB -0.142 29.614 29.700 0.092 0.000 0.750 370 E HN 0.441 nan 8.360 nan 0.000 0.458 371 K N 0.152 120.551 120.400 -0.001 0.000 2.097 371 K HA -0.024 4.283 4.320 -0.022 0.000 0.205 371 K C 2.090 178.665 176.600 -0.042 0.000 1.050 371 K CA 0.792 57.067 56.287 -0.020 0.000 0.938 371 K CB -0.126 32.362 32.500 -0.021 0.000 0.718 371 K HN 0.095 nan 8.250 nan 0.000 0.442 372 L N 1.175 122.353 121.223 -0.076 0.000 2.046 372 L HA -0.198 4.129 4.340 -0.022 0.000 0.208 372 L C 2.254 179.046 176.870 -0.131 0.000 1.077 372 L CA 1.387 56.164 54.840 -0.105 0.000 0.747 372 L CB -0.400 41.559 42.059 -0.167 0.000 0.896 372 L HN 0.224 nan 8.230 nan 0.000 0.432 373 E N -0.139 119.954 120.200 -0.178 0.000 2.058 373 E HA -0.293 4.044 4.350 -0.022 0.000 0.194 373 E C 2.054 178.617 176.600 -0.061 0.000 0.997 373 E CA 1.502 57.823 56.400 -0.131 0.000 0.801 373 E CB -0.056 29.590 29.700 -0.090 0.000 0.746 373 E HN 0.347 nan 8.360 nan 0.000 0.450 374 E N 1.077 121.253 120.200 -0.041 0.000 2.077 374 E HA -0.162 4.174 4.350 -0.022 0.000 0.193 374 E C 1.862 178.448 176.600 -0.023 0.000 0.989 374 E CA 1.461 57.847 56.400 -0.024 0.000 0.800 374 E CB -0.262 29.428 29.700 -0.016 0.000 0.746 374 E HN 0.228 nan 8.360 nan 0.000 0.452 375 A N 0.492 123.297 122.820 -0.025 0.000 1.933 375 A HA -0.180 4.127 4.320 -0.022 0.000 0.218 375 A C 2.182 179.762 177.584 -0.007 0.000 1.175 375 A CA 1.962 53.992 52.037 -0.012 0.000 0.628 375 A CB -0.503 18.495 19.000 -0.002 0.000 0.814 375 A HN 0.296 nan 8.150 nan 0.000 0.444 376 M N -0.072 119.516 119.600 -0.019 0.000 2.117 376 M HA -0.118 4.349 4.480 -0.022 0.000 0.262 376 M C 1.458 177.750 176.300 -0.014 0.000 1.065 376 M CA 1.429 56.720 55.300 -0.015 0.000 1.114 376 M CB -1.518 31.060 32.600 -0.038 0.000 1.361 376 M HN 0.337 nan 8.290 nan 0.000 0.408 377 D N 0.016 120.404 120.400 -0.019 0.000 2.117 377 D HA -0.112 4.515 4.640 -0.022 0.000 0.197 377 D C 2.218 178.509 176.300 -0.015 0.000 0.987 377 D CA 1.103 55.094 54.000 -0.016 0.000 0.829 377 D CB -0.246 40.545 40.800 -0.015 0.000 0.961 377 D HN 0.351 nan 8.370 nan 0.000 0.460 378 R N -0.152 120.339 120.500 -0.016 0.000 2.081 378 R HA -0.005 4.322 4.340 -0.022 0.000 0.235 378 R C 2.497 178.782 176.300 -0.024 0.000 1.131 378 R CA 0.970 57.058 56.100 -0.020 0.000 0.960 378 R CB -0.214 30.074 30.300 -0.021 0.000 0.856 378 R HN 0.233 nan 8.270 nan 0.000 0.436 379 M N 0.093 119.685 119.600 -0.013 0.000 2.099 379 M HA -0.173 4.294 4.480 -0.022 0.000 0.262 379 M C 2.321 178.619 176.300 -0.004 0.000 1.067 379 M CA 1.602 56.897 55.300 -0.008 0.000 1.124 379 M CB -0.241 32.381 32.600 0.037 0.000 1.353 379 M HN 0.165 nan 8.290 nan 0.000 0.410 380 E N 0.605 120.806 120.200 0.002 0.000 2.085 380 E HA -0.261 4.076 4.350 -0.022 0.000 0.194 380 E C 2.071 178.666 176.600 -0.009 0.000 0.994 380 E CA 1.412 57.812 56.400 0.000 0.000 0.801 380 E CB -0.013 29.683 29.700 -0.006 0.000 0.743 380 E HN 0.330 nan 8.360 nan 0.000 0.453 381 R N 0.011 120.502 120.500 -0.016 0.000 2.091 381 R HA -0.148 4.179 4.340 -0.022 0.000 0.238 381 R C 2.193 178.477 176.300 -0.027 0.000 1.136 381 R CA 1.724 57.812 56.100 -0.020 0.000 0.959 381 R CB -0.199 30.089 30.300 -0.021 0.000 0.856 381 R HN 0.127 nan 8.270 nan 0.000 0.437 382 V N 0.921 120.811 119.914 -0.039 0.000 2.427 382 V HA -0.197 3.910 4.120 -0.022 0.000 0.248 382 V C 2.195 178.259 176.094 -0.051 0.000 1.051 382 V CA 1.123 63.389 62.300 -0.057 0.000 1.048 382 V CB -0.410 31.358 31.823 -0.091 0.000 0.666 382 V HN 0.249 nan 8.190 nan 0.000 0.456 383 L N -0.209 120.994 121.223 -0.033 0.000 2.046 383 L HA -0.101 4.226 4.340 -0.022 0.000 0.208 383 L C 2.451 179.319 176.870 -0.003 0.000 1.077 383 L CA 1.770 56.608 54.840 -0.004 0.000 0.747 383 L CB -0.877 41.203 42.059 0.035 0.000 0.896 383 L HN 0.220 nan 8.230 nan 0.000 0.432 384 K N -0.262 120.133 120.400 -0.008 0.000 2.062 384 K HA -0.104 4.203 4.320 -0.022 0.000 0.205 384 K C 2.010 178.602 176.600 -0.012 0.000 1.051 384 K CA 1.107 57.389 56.287 -0.008 0.000 0.941 384 K CB -0.231 32.264 32.500 -0.010 0.000 0.719 384 K HN 0.440 nan 8.250 nan 0.000 0.440 385 E N 0.408 120.597 120.200 -0.018 0.000 2.077 385 E HA -0.117 4.220 4.350 -0.022 0.000 0.193 385 E C 1.768 178.356 176.600 -0.019 0.000 0.989 385 E CA 0.754 57.143 56.400 -0.019 0.000 0.800 385 E CB 0.083 29.769 29.700 -0.024 0.000 0.746 385 E HN 0.080 nan 8.360 nan 0.000 0.452 386 R N 0.621 121.107 120.500 -0.023 0.000 2.310 386 R HA 0.049 4.376 4.340 -0.022 0.000 0.202 386 R C 0.096 176.389 176.300 -0.011 0.000 0.933 386 R CA 0.151 56.238 56.100 -0.021 0.000 1.054 386 R CB 0.176 30.457 30.300 -0.032 0.000 0.985 386 R HN 0.014 nan 8.270 nan 0.000 0.489 387 K N 0.474 120.870 120.400 -0.007 0.000 3.035 387 K HA -0.180 4.127 4.320 -0.022 0.000 0.262 387 K C 0.782 177.385 176.600 0.004 0.000 1.024 387 K CA 0.471 56.757 56.287 -0.002 0.000 0.748 387 K CB -2.158 30.340 32.500 -0.003 0.000 1.247 387 K HN 0.292 nan 8.250 nan 0.000 0.482 388 L N -0.974 120.256 121.223 0.011 0.000 2.418 388 L HA 0.009 4.336 4.340 -0.022 0.000 0.218 388 L C 1.184 178.073 176.870 0.031 0.000 1.125 388 L CA 0.418 55.275 54.840 0.028 0.000 0.835 388 L CB 0.201 42.289 42.059 0.049 0.000 0.953 388 L HN -0.004 nan 8.230 nan 0.000 0.454 389 V N 0.000 119.927 119.914 0.021 0.000 2.409 389 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 389 V CA 0.000 62.308 62.300 0.014 0.000 1.235 389 V CB 0.000 31.833 31.823 0.017 0.000 1.184 389 V HN 0.000 nan 8.190 nan 0.000 0.556