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 1fbc_1_B DATA FIRST_RESID 5 DATA SEQUENCE AFDTNIVTLT RFVMEQGRKA RGTGEMTQLL NSLCTAVKAI STAVRKAGIA DATA SEQUENCE HXXXXXXXXX XXXXXXXKLD VLSNDLVINV LKSSFATCVL VTEEDKNAII DATA SEQUENCE VEPEKRGKYV VCFDPLDGSS NIDCLVSIGT IFGIYRKNST DEPSEKDALQ DATA SEQUENCE PGRNLVAAGY ALYGSATMLV LAMVNGVNCF MLDPAIGEFI LVDRNVKIKK DATA SEQUENCE KGSIYSINEG YAKEFDPAIT EYIQRKKFPP DNSAPYGARY VGSMVADVHR DATA SEQUENCE TLVYGGIFMY PANKKSPKGK LRLLYECNPM AYVMEKAGGL ATTGKEAVLD DATA SEQUENCE IVPTDIHQRA PIILGSPEDV TELLEIYQKH A 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.680 177.584 0.160 0.000 1.274 5 A CA 0.000 52.083 52.037 0.076 0.000 0.836 5 A CB 0.000 19.044 19.000 0.073 0.000 0.831 6 F N 0.762 120.712 119.950 0.001 0.000 2.144 6 F HA -0.202 nan 4.527 nan 0.000 0.487 6 F C -2.424 173.379 175.800 0.004 0.000 1.250 6 F CA -0.303 57.698 58.000 0.002 0.000 1.572 6 F CB 0.197 39.198 39.000 0.001 0.000 2.498 6 F HN 0.076 8.490 8.300 0.189 0.000 0.729 7 D N 4.852 125.409 120.400 0.262 0.000 2.177 7 D HA 0.099 nan 4.640 nan 0.000 0.247 7 D C 0.019 176.371 176.300 0.088 0.000 1.063 7 D CA -0.431 53.623 54.000 0.089 0.000 0.867 7 D CB 1.927 42.779 40.800 0.087 0.000 1.168 7 D HN 0.020 8.596 8.370 0.344 0.000 0.445 8 T N -0.337 114.196 114.554 -0.036 0.000 3.054 8 T HA -0.059 nan 4.350 nan 0.000 0.259 8 T C 0.790 175.515 174.700 0.042 0.000 1.092 8 T CA 0.301 62.393 62.100 -0.013 0.000 1.121 8 T CB 0.074 68.879 68.868 -0.105 0.000 0.912 8 T HN 0.248 8.441 8.240 -0.079 0.000 0.489 9 N N 2.284 121.006 118.700 0.037 0.000 3.112 9 N HA 0.186 nan 4.740 nan 0.000 0.270 9 N C -1.698 173.850 175.510 0.063 0.000 1.385 9 N CA -0.960 52.117 53.050 0.045 0.000 0.986 9 N CB -0.287 38.217 38.487 0.028 0.000 1.261 9 N HN -0.409 8.266 8.380 0.026 -0.280 0.495 10 I N 1.839 122.458 120.570 0.081 0.000 2.379 10 I HA -0.106 nan 4.170 nan 0.000 0.290 10 I C -0.356 175.818 176.117 0.096 0.000 1.063 10 I CA -0.060 61.292 61.300 0.088 0.000 1.351 10 I CB 0.563 38.621 38.000 0.096 0.000 1.410 10 I HN -0.484 7.778 8.210 0.086 0.000 0.505 11 V N 9.507 129.483 119.914 0.104 0.000 2.338 11 V HA 0.096 nan 4.120 nan 0.000 0.255 11 V C -0.196 176.006 176.094 0.180 0.000 1.082 11 V CA -0.604 61.781 62.300 0.142 0.000 0.951 11 V CB -1.672 30.235 31.823 0.140 0.000 1.102 11 V HN 0.591 8.834 8.190 0.088 0.000 0.489 12 T N 3.738 118.396 114.554 0.174 0.000 2.874 12 T HA 0.477 nan 4.350 nan 0.000 0.281 12 T C 0.593 175.424 174.700 0.220 0.000 0.994 12 T CA -1.244 60.966 62.100 0.182 0.000 1.015 12 T CB 2.149 71.089 68.868 0.120 0.000 1.028 12 T HN -0.374 7.955 8.240 0.148 0.000 0.523 13 L N 1.301 122.599 121.223 0.124 0.000 2.042 13 L HA -0.350 nan 4.340 nan 0.000 0.210 13 L C 1.062 177.959 176.870 0.046 0.000 1.076 13 L CA 4.241 59.030 54.840 -0.086 0.000 0.749 13 L CB -0.065 41.618 42.059 -0.627 0.000 0.893 13 L HN 0.206 8.512 8.230 0.126 0.000 0.432 14 T N -0.351 114.217 114.554 0.023 0.000 2.684 14 T HA -0.474 nan 4.350 nan 0.000 0.267 14 T C 1.891 176.639 174.700 0.080 0.000 1.036 14 T CA 4.796 66.914 62.100 0.030 0.000 1.148 14 T CB -0.928 67.951 68.868 0.019 0.000 0.863 14 T HN 0.095 8.343 8.240 0.013 0.000 0.436 15 R N 1.803 122.372 120.500 0.114 0.000 2.081 15 R HA -0.344 nan 4.340 nan 0.000 0.235 15 R C 1.749 178.150 176.300 0.169 0.000 1.131 15 R CA 3.221 59.394 56.100 0.121 0.000 0.960 15 R CB -0.183 30.195 30.300 0.130 0.000 0.856 15 R HN -0.694 7.571 8.270 0.120 0.077 0.436 16 F N -0.373 119.633 119.950 0.093 0.000 2.146 16 F HA -0.303 nan 4.527 nan 0.000 0.298 16 F C 1.766 177.615 175.800 0.082 0.000 1.096 16 F CA 3.583 61.652 58.000 0.115 0.000 1.275 16 F CB 0.347 39.482 39.000 0.225 0.000 1.008 16 F HN -0.222 8.240 8.300 0.398 0.077 0.480 17 V N 0.275 120.299 119.914 0.184 0.000 2.427 17 V HA -0.531 nan 4.120 nan 0.000 0.248 17 V C 1.836 177.889 176.094 -0.068 0.000 1.051 17 V CA 4.672 66.981 62.300 0.015 0.000 1.048 17 V CB -0.854 31.007 31.823 0.063 0.000 0.666 17 V HN 0.385 8.752 8.190 0.296 0.000 0.456 18 M N -1.444 118.141 119.600 -0.024 0.000 2.149 18 M HA -0.500 nan 4.480 nan 0.000 0.261 18 M C 2.333 178.596 176.300 -0.062 0.000 1.064 18 M CA 4.376 59.659 55.300 -0.028 0.000 1.102 18 M CB -0.496 32.105 32.600 0.002 0.000 1.369 18 M HN 0.128 8.432 8.290 0.023 0.000 0.408 19 E N -3.517 116.618 120.200 -0.108 0.000 2.435 19 E HA -0.211 nan 4.350 nan 0.000 0.195 19 E C 2.447 178.937 176.600 -0.184 0.000 1.029 19 E CA 1.920 58.244 56.400 -0.127 0.000 0.865 19 E CB -0.451 29.179 29.700 -0.117 0.000 0.833 19 E HN -0.420 7.759 8.360 -0.111 0.114 0.510 20 Q N -0.182 119.468 119.800 -0.250 0.000 1.990 20 Q HA -0.119 nan 4.340 nan 0.000 0.195 20 Q C 2.468 178.411 176.000 -0.096 0.000 0.977 20 Q CA 2.448 58.126 55.803 -0.208 0.000 0.828 20 Q CB 0.129 28.724 28.738 -0.238 0.000 0.896 20 Q HN -0.433 7.508 8.270 -0.279 0.162 0.447 21 G N -0.933 107.828 108.800 -0.065 0.000 2.513 21 G HA2 -0.407 nan 3.960 nan 0.000 0.219 21 G HA3 -0.407 nan 3.960 nan 0.000 0.219 21 G C 1.610 176.501 174.900 -0.015 0.000 1.160 21 G CA 1.873 46.961 45.100 -0.020 0.000 0.767 21 G HN 0.097 8.340 8.290 -0.078 0.000 0.571 22 R N 2.039 122.525 120.500 -0.025 0.000 2.094 22 R HA -0.291 nan 4.340 nan 0.000 0.239 22 R C 2.738 179.028 176.300 -0.017 0.000 1.137 22 R CA 2.638 58.727 56.100 -0.017 0.000 0.943 22 R CB -0.365 29.923 30.300 -0.021 0.000 0.850 22 R HN -0.365 7.884 8.270 -0.035 0.000 0.433 23 K N -1.435 118.948 120.400 -0.028 0.000 2.283 23 K HA -0.092 nan 4.320 nan 0.000 0.202 23 K C 0.702 177.295 176.600 -0.012 0.000 1.048 23 K CA 2.339 58.613 56.287 -0.021 0.000 0.948 23 K CB -0.427 32.055 32.500 -0.031 0.000 0.742 23 K HN -0.324 7.901 8.250 -0.043 0.000 0.458 24 A N -1.514 121.300 122.820 -0.010 0.000 2.345 24 A HA 0.069 nan 4.320 nan 0.000 0.225 24 A C -1.080 176.511 177.584 0.011 0.000 1.243 24 A CA -1.005 51.033 52.037 0.003 0.000 0.875 24 A CB 0.404 19.409 19.000 0.008 0.000 0.929 24 A HN -0.540 7.463 8.150 -0.016 0.137 0.502 25 R N -1.532 118.973 120.500 0.008 0.000 3.076 25 R HA -0.366 nan 4.340 nan 0.000 0.261 25 R C -0.351 175.961 176.300 0.020 0.000 0.930 25 R CA -0.279 55.828 56.100 0.011 0.000 0.649 25 R CB -1.861 28.445 30.300 0.011 0.000 1.350 25 R HN -0.514 7.571 8.270 0.001 0.186 0.453 26 G N -0.957 107.855 108.800 0.021 0.000 2.683 26 G HA2 -0.004 nan 3.960 nan 0.000 0.260 26 G HA3 -0.004 nan 3.960 nan 0.000 0.260 26 G C -0.100 174.821 174.900 0.033 0.000 1.238 26 G CA -0.331 44.790 45.100 0.034 0.000 0.934 26 G HN -0.398 7.830 8.290 0.012 0.070 0.534 27 T N -5.271 109.312 114.554 0.049 0.000 2.975 27 T HA 0.181 nan 4.350 nan 0.000 0.257 27 T C 1.055 175.782 174.700 0.045 0.000 1.003 27 T CA -0.126 62.000 62.100 0.043 0.000 0.932 27 T CB 0.195 69.093 68.868 0.050 0.000 1.087 27 T HN 0.392 8.672 8.240 0.067 0.000 0.512 28 G N 1.726 110.556 108.800 0.050 0.000 2.175 28 G HA2 -0.311 nan 3.960 nan 0.000 0.244 28 G HA3 -0.311 nan 3.960 nan 0.000 0.244 28 G C 0.385 175.325 174.900 0.068 0.000 0.982 28 G CA 0.198 45.325 45.100 0.045 0.000 0.641 28 G HN -0.061 8.259 8.290 0.051 0.000 0.527 29 E N 0.610 120.876 120.200 0.110 0.000 2.075 29 E HA -0.131 nan 4.350 nan 0.000 0.190 29 E C 0.736 177.416 176.600 0.134 0.000 0.969 29 E CA 2.023 58.526 56.400 0.171 0.000 0.815 29 E CB 0.103 29.972 29.700 0.282 0.000 0.776 29 E HN -0.512 7.864 8.360 0.115 0.053 0.457 30 M N -0.642 119.010 119.600 0.087 0.000 2.080 30 M HA -0.321 nan 4.480 nan 0.000 0.260 30 M C 1.336 177.580 176.300 -0.094 0.000 1.068 30 M CA 3.825 59.057 55.300 -0.113 0.000 1.109 30 M CB -0.836 31.706 32.600 -0.097 0.000 1.342 30 M HN 0.260 8.635 8.290 0.142 0.000 0.405 31 T N 0.921 115.452 114.554 -0.038 0.000 2.684 31 T HA -0.395 nan 4.350 nan 0.000 0.267 31 T C 2.373 177.048 174.700 -0.042 0.000 1.036 31 T CA 4.755 66.830 62.100 -0.041 0.000 1.148 31 T CB -0.886 67.974 68.868 -0.013 0.000 0.863 31 T HN 0.040 8.275 8.240 -0.009 0.000 0.436 32 Q N 1.671 121.468 119.800 -0.006 0.000 2.061 32 Q HA -0.377 nan 4.340 nan 0.000 0.204 32 Q C 2.197 178.172 176.000 -0.043 0.000 0.984 32 Q CA 3.399 59.206 55.803 0.006 0.000 0.846 32 Q CB -0.333 28.445 28.738 0.067 0.000 0.902 32 Q HN -0.586 7.626 8.270 0.019 0.069 0.421 33 L N -0.146 121.040 121.223 -0.062 0.000 1.994 33 L HA -0.365 nan 4.340 nan 0.000 0.208 33 L C 1.923 178.676 176.870 -0.195 0.000 1.071 33 L CA 3.185 57.950 54.840 -0.124 0.000 0.745 33 L CB 0.019 41.987 42.059 -0.152 0.000 0.892 33 L HN 0.029 8.238 8.230 -0.035 0.000 0.431 34 L N -2.761 118.336 121.223 -0.209 0.000 2.046 34 L HA -0.538 nan 4.340 nan 0.000 0.208 34 L C 1.933 178.657 176.870 -0.243 0.000 1.077 34 L CA 3.364 58.044 54.840 -0.266 0.000 0.747 34 L CB -0.568 41.350 42.059 -0.234 0.000 0.896 34 L HN 0.338 8.462 8.230 -0.177 0.000 0.432 35 N N -1.210 117.393 118.700 -0.161 0.000 2.223 35 N HA -0.390 nan 4.740 nan 0.000 0.185 35 N C 2.226 177.659 175.510 -0.128 0.000 1.016 35 N CA 3.433 56.409 53.050 -0.123 0.000 0.863 35 N CB 0.111 38.558 38.487 -0.066 0.000 0.983 35 N HN 0.280 8.582 8.380 -0.130 0.000 0.429 36 S N 1.438 117.052 115.700 -0.143 0.000 2.368 36 S HA -0.264 nan 4.470 nan 0.000 0.225 36 S C 1.954 176.437 174.600 -0.194 0.000 1.030 36 S CA 3.912 62.021 58.200 -0.150 0.000 0.999 36 S CB -0.242 62.860 63.200 -0.162 0.000 0.844 36 S HN -0.481 7.660 8.310 -0.140 0.085 0.459 37 L N 1.889 122.947 121.223 -0.275 0.000 2.093 37 L HA -0.209 nan 4.340 nan 0.000 0.208 37 L C 1.526 178.226 176.870 -0.284 0.000 1.085 37 L CA 2.797 57.426 54.840 -0.352 0.000 0.755 37 L CB -0.352 41.369 42.059 -0.564 0.000 0.904 37 L HN -0.561 7.408 8.230 -0.287 0.089 0.435 38 C N -1.777 117.366 119.300 -0.261 0.000 2.413 38 C HA -0.418 nan 4.460 nan 0.000 0.276 38 C C 1.879 176.873 174.990 0.007 0.000 1.248 38 C CA 5.108 64.036 59.018 -0.151 0.000 1.742 38 C CB -2.326 25.337 27.740 -0.127 0.000 2.017 38 C HN 0.101 8.161 8.230 -0.284 0.000 0.481 39 T N 1.630 116.164 114.554 -0.032 0.000 2.746 39 T HA -0.329 nan 4.350 nan 0.000 0.267 39 T C 1.581 176.273 174.700 -0.014 0.000 1.039 39 T CA 4.764 66.857 62.100 -0.011 0.000 1.142 39 T CB -0.571 68.274 68.868 -0.039 0.000 0.866 39 T HN -0.580 7.615 8.240 -0.076 0.000 0.444 40 A N 0.836 123.622 122.820 -0.057 0.000 1.877 40 A HA -0.237 nan 4.320 nan 0.000 0.216 40 A C 1.766 179.356 177.584 0.011 0.000 1.186 40 A CA 3.259 55.264 52.037 -0.054 0.000 0.620 40 A CB -0.819 18.112 19.000 -0.115 0.000 0.822 40 A HN -0.407 7.686 8.150 -0.095 0.000 0.443 41 V N -0.978 118.966 119.914 0.051 0.000 2.407 41 V HA -0.527 nan 4.120 nan 0.000 0.248 41 V C 2.221 178.458 176.094 0.238 0.000 1.055 41 V CA 4.521 66.944 62.300 0.205 0.000 1.049 41 V CB -1.199 30.728 31.823 0.174 0.000 0.662 41 V HN 0.287 8.468 8.190 -0.016 0.000 0.455 42 K N -0.622 119.889 120.400 0.186 0.000 2.026 42 K HA -0.379 nan 4.320 nan 0.000 0.208 42 K C 2.005 178.620 176.600 0.025 0.000 1.048 42 K CA 3.764 60.114 56.287 0.104 0.000 0.929 42 K CB -0.301 32.236 32.500 0.062 0.000 0.713 42 K HN 0.091 8.363 8.250 0.170 0.079 0.439 43 A N -0.952 121.871 122.820 0.005 0.000 1.972 43 A HA -0.196 nan 4.320 nan 0.000 0.219 43 A C 2.370 179.913 177.584 -0.068 0.000 1.169 43 A CA 2.947 54.966 52.037 -0.031 0.000 0.635 43 A CB -0.699 18.282 19.000 -0.031 0.000 0.810 43 A HN -0.006 8.156 8.150 0.019 0.000 0.446 44 I N -2.784 117.733 120.570 -0.088 0.000 2.584 44 I HA -0.376 nan 4.170 nan 0.000 0.255 44 I C 1.679 177.545 176.117 -0.418 0.000 1.145 44 I CA 3.122 64.285 61.300 -0.229 0.000 1.462 44 I CB -0.116 37.758 38.000 -0.210 0.000 1.102 44 I HN 0.068 8.159 8.210 -0.026 0.104 0.433 45 S N 0.561 116.084 115.700 -0.295 0.000 2.359 45 S HA -0.359 nan 4.470 nan 0.000 0.224 45 S C 2.010 176.525 174.600 -0.141 0.000 1.035 45 S CA 4.253 62.329 58.200 -0.208 0.000 1.018 45 S CB -0.252 62.989 63.200 0.069 0.000 0.876 45 S HN 0.185 8.437 8.310 -0.098 0.000 0.448 46 T N 3.699 118.196 114.554 -0.096 0.000 2.674 46 T HA -0.313 nan 4.350 nan 0.000 0.265 46 T C 1.583 176.234 174.700 -0.082 0.000 1.039 46 T CA 4.952 67.009 62.100 -0.072 0.000 1.150 46 T CB -0.484 68.351 68.868 -0.055 0.000 0.864 46 T HN -0.489 7.703 8.240 -0.079 0.000 0.427 47 A N 0.694 123.455 122.820 -0.098 0.000 1.972 47 A HA -0.072 nan 4.320 nan 0.000 0.219 47 A C 1.306 178.833 177.584 -0.094 0.000 1.169 47 A CA 2.973 54.958 52.037 -0.086 0.000 0.635 47 A CB -0.655 18.293 19.000 -0.086 0.000 0.810 47 A HN -0.630 7.454 8.150 -0.109 0.000 0.446 48 V N -1.880 117.948 119.914 -0.143 0.000 2.307 48 V HA -0.287 nan 4.120 nan 0.000 0.245 48 V C 2.481 178.533 176.094 -0.070 0.000 1.045 48 V CA 3.725 65.949 62.300 -0.127 0.000 1.024 48 V CB -0.428 31.260 31.823 -0.225 0.000 0.651 48 V HN -0.447 7.617 8.190 -0.198 0.008 0.449 49 R N -0.272 120.190 120.500 -0.064 0.000 2.120 49 R HA -0.261 nan 4.340 nan 0.000 0.234 49 R C 1.937 178.220 176.300 -0.029 0.000 1.123 49 R CA 2.903 58.984 56.100 -0.032 0.000 0.975 49 R CB 0.069 30.353 30.300 -0.027 0.000 0.866 49 R HN -0.088 8.058 8.270 -0.087 0.072 0.446 50 K N -2.362 118.017 120.400 -0.036 0.000 2.437 50 K HA 0.173 nan 4.320 nan 0.000 0.205 50 K C 0.243 176.826 176.600 -0.027 0.000 1.026 50 K CA -0.529 55.741 56.287 -0.028 0.000 1.153 50 K CB 0.096 32.579 32.500 -0.029 0.000 0.863 50 K HN -0.285 7.937 8.250 -0.046 0.000 0.502 51 A N 0.441 123.243 122.820 -0.031 0.000 1.927 51 A HA -0.255 nan 4.320 nan 0.000 0.220 51 A C 1.926 179.500 177.584 -0.018 0.000 1.185 51 A CA 3.232 55.252 52.037 -0.027 0.000 0.639 51 A CB -0.675 18.309 19.000 -0.026 0.000 0.820 51 A HN 0.101 8.034 8.150 -0.035 0.197 0.451 52 G N -3.823 104.969 108.800 -0.014 0.000 2.813 52 G HA2 -0.136 nan 3.960 nan 0.000 0.209 52 G HA3 -0.136 nan 3.960 nan 0.000 0.209 52 G C 0.264 175.158 174.900 -0.009 0.000 1.150 52 G CA 0.880 45.975 45.100 -0.009 0.000 0.785 52 G HN 0.361 8.626 8.290 -0.014 0.016 0.535 53 I N -1.621 118.942 120.570 -0.012 0.000 4.057 53 I HA 0.110 nan 4.170 nan 0.000 0.334 53 I C 0.131 176.241 176.117 -0.013 0.000 1.308 53 I CA -0.335 60.958 61.300 -0.011 0.000 1.125 53 I CB 0.483 38.476 38.000 -0.012 0.000 1.034 53 I HN -0.250 7.768 8.210 -0.015 0.183 0.401 54 A N -0.392 122.420 122.820 -0.015 0.000 1.878 54 A HA -0.085 nan 4.320 nan 0.000 0.213 54 A C 0.739 178.315 177.584 -0.013 0.000 1.192 54 A CA 1.599 53.627 52.037 -0.016 0.000 0.619 54 A CB 0.405 19.393 19.000 -0.020 0.000 0.837 54 A HN -0.193 7.896 8.150 -0.015 0.051 0.446 73 L N 1.777 122.997 121.223 -0.006 0.000 2.137 73 L HA -0.279 nan 4.340 nan 0.000 0.213 73 L C 0.298 177.166 176.870 -0.004 0.000 1.085 73 L CA 2.436 57.268 54.840 -0.013 0.000 0.760 73 L CB -0.765 41.281 42.059 -0.023 0.000 0.893 73 L HN -0.003 8.223 8.230 -0.006 0.000 0.434 74 D N -3.276 117.130 120.400 0.009 0.000 2.224 74 D HA -0.198 nan 4.640 nan 0.000 0.205 74 D C 2.522 178.837 176.300 0.025 0.000 0.965 74 D CA 2.980 56.995 54.000 0.025 0.000 0.852 74 D CB -1.347 39.471 40.800 0.030 0.000 0.947 74 D HN 0.312 8.679 8.370 0.009 0.008 0.494 75 V N 1.156 121.077 119.914 0.013 0.000 2.270 75 V HA -0.344 nan 4.120 nan 0.000 0.245 75 V C 1.777 177.879 176.094 0.014 0.000 1.043 75 V CA 4.006 66.313 62.300 0.012 0.000 1.014 75 V CB -0.616 31.209 31.823 0.004 0.000 0.645 75 V HN -0.167 7.927 8.190 0.008 0.102 0.447 76 L N -1.921 119.305 121.223 0.005 0.000 2.042 76 L HA -0.557 nan 4.340 nan 0.000 0.210 76 L C 2.153 179.024 176.870 0.003 0.000 1.076 76 L CA 3.812 58.651 54.840 -0.001 0.000 0.749 76 L CB -0.705 41.346 42.059 -0.012 0.000 0.893 76 L HN -0.411 7.820 8.230 0.001 0.000 0.432 77 S N -0.670 115.035 115.700 0.008 0.000 2.383 77 S HA -0.467 nan 4.470 nan 0.000 0.229 77 S C 1.970 176.599 174.600 0.048 0.000 1.030 77 S CA 3.738 61.950 58.200 0.020 0.000 1.002 77 S CB -0.426 62.796 63.200 0.036 0.000 0.829 77 S HN 0.403 8.608 8.310 0.005 0.108 0.467 78 N N 1.353 120.096 118.700 0.072 0.000 2.058 78 N HA -0.291 nan 4.740 nan 0.000 0.191 78 N C 1.760 177.325 175.510 0.092 0.000 1.037 78 N CA 3.211 56.337 53.050 0.126 0.000 0.848 78 N CB -0.176 38.364 38.487 0.089 0.000 1.021 78 N HN -0.414 7.792 8.380 0.054 0.207 0.422 79 D N 0.242 120.668 120.400 0.044 0.000 2.123 79 D HA -0.304 nan 4.640 nan 0.000 0.196 79 D C 2.483 178.781 176.300 -0.004 0.000 0.992 79 D CA 3.418 57.431 54.000 0.022 0.000 0.833 79 D CB -0.327 40.477 40.800 0.007 0.000 0.954 79 D HN 0.004 8.395 8.370 0.035 0.000 0.455 80 L N 0.256 121.470 121.223 -0.015 0.000 1.994 80 L HA -0.287 nan 4.340 nan 0.000 0.208 80 L C 1.624 178.445 176.870 -0.082 0.000 1.071 80 L CA 3.637 58.452 54.840 -0.043 0.000 0.745 80 L CB -0.015 42.020 42.059 -0.039 0.000 0.892 80 L HN 0.099 8.242 8.230 -0.003 0.085 0.431 81 V N -0.284 119.571 119.914 -0.099 0.000 2.343 81 V HA -0.529 nan 4.120 nan 0.000 0.247 81 V C 2.168 178.094 176.094 -0.281 0.000 1.051 81 V CA 4.670 66.825 62.300 -0.241 0.000 1.036 81 V CB -0.898 30.714 31.823 -0.351 0.000 0.654 81 V HN 0.223 8.280 8.190 -0.045 0.106 0.451 82 I N -0.514 119.981 120.570 -0.125 0.000 2.142 82 I HA -0.675 nan 4.170 nan 0.000 0.240 82 I C 1.564 177.631 176.117 -0.083 0.000 1.078 82 I CA 4.667 65.936 61.300 -0.052 0.000 1.343 82 I CB -0.467 37.577 38.000 0.073 0.000 1.046 82 I HN 0.290 8.475 8.210 -0.036 0.003 0.405 83 N N -0.129 118.528 118.700 -0.071 0.000 2.104 83 N HA -0.290 nan 4.740 nan 0.000 0.190 83 N C 2.520 177.959 175.510 -0.118 0.000 1.024 83 N CA 3.586 56.587 53.050 -0.081 0.000 0.853 83 N CB 0.025 38.476 38.487 -0.061 0.000 1.008 83 N HN -0.003 8.345 8.380 -0.054 0.000 0.424 84 V N -3.473 116.361 119.914 -0.134 0.000 2.453 84 V HA -0.181 nan 4.120 nan 0.000 0.247 84 V C 1.305 177.288 176.094 -0.184 0.000 1.048 84 V CA 3.144 65.355 62.300 -0.149 0.000 1.049 84 V CB -1.071 30.664 31.823 -0.147 0.000 0.672 84 V HN 0.115 8.225 8.190 -0.133 0.000 0.457 85 L N -1.076 120.021 121.223 -0.209 0.000 2.027 85 L HA -0.351 nan 4.340 nan 0.000 0.206 85 L C 2.693 179.455 176.870 -0.180 0.000 1.074 85 L CA 2.929 57.644 54.840 -0.208 0.000 0.745 85 L CB -0.388 41.525 42.059 -0.243 0.000 0.898 85 L HN -0.160 7.931 8.230 -0.218 0.008 0.433 86 K N -0.136 120.167 120.400 -0.161 0.000 2.044 86 K HA -0.430 nan 4.320 nan 0.000 0.210 86 K C 2.524 178.920 176.600 -0.340 0.000 1.049 86 K CA 3.712 59.891 56.287 -0.180 0.000 0.927 86 K CB -0.246 32.177 32.500 -0.128 0.000 0.713 86 K HN 0.177 8.343 8.250 -0.140 0.000 0.443 87 S N -1.078 114.415 115.700 -0.345 0.000 2.595 87 S HA -0.152 nan 4.470 nan 0.000 0.235 87 S C 0.992 175.236 174.600 -0.593 0.000 0.974 87 S CA 1.989 59.875 58.200 -0.523 0.000 0.942 87 S CB -0.409 62.628 63.200 -0.271 0.000 0.766 87 S HN -0.414 7.751 8.310 -0.242 0.000 0.536 88 S N 0.756 116.228 115.700 -0.380 0.000 2.481 88 S HA -0.159 nan 4.470 nan 0.000 0.231 88 S C 0.333 174.884 174.600 -0.081 0.000 0.996 88 S CA 1.273 59.363 58.200 -0.184 0.000 0.942 88 S CB 0.623 63.757 63.200 -0.111 0.000 0.768 88 S HN -0.244 7.685 8.310 -0.314 0.193 0.520 89 F N -2.877 117.077 119.950 0.006 0.000 3.093 89 F HA -0.392 nan 4.527 nan 0.000 0.287 89 F C -1.213 174.609 175.800 0.036 0.000 0.882 89 F CA 0.556 58.566 58.000 0.016 0.000 1.063 89 F CB -2.752 36.255 39.000 0.010 0.000 1.097 89 F HN -0.358 7.472 8.300 -0.698 0.051 0.604 90 A N -4.883 118.002 122.820 0.107 0.000 2.600 90 A HA 0.284 nan 4.320 nan 0.000 0.252 90 A C -1.485 176.207 177.584 0.180 0.000 1.200 90 A CA -0.127 52.014 52.037 0.172 0.000 0.981 90 A CB 2.425 21.531 19.000 0.178 0.000 1.207 90 A HN -0.339 7.787 8.150 0.003 0.025 0.577 91 T N -4.903 109.706 114.554 0.091 0.000 2.940 91 T HA 0.693 nan 4.350 nan 0.000 0.288 91 T C 0.057 174.801 174.700 0.072 0.000 1.033 91 T CA -2.162 59.995 62.100 0.096 0.000 1.033 91 T CB 2.674 71.570 68.868 0.047 0.000 1.079 91 T HN -0.511 7.751 8.240 0.037 0.000 0.496 92 C N -2.105 117.243 119.300 0.081 0.000 3.264 92 C HA 0.532 nan 4.460 nan 0.000 0.555 92 C C -0.873 174.156 174.990 0.066 0.000 1.349 92 C CA 0.097 59.150 59.018 0.058 0.000 2.522 92 C CB 1.645 29.410 27.740 0.042 0.000 3.588 92 C HN 0.860 9.155 8.230 0.109 0.000 0.547 93 V N 1.009 120.977 119.914 0.090 0.000 2.769 93 V HA 0.792 nan 4.120 nan 0.000 0.312 93 V C -2.435 173.739 176.094 0.134 0.000 1.061 93 V CA -0.795 61.560 62.300 0.092 0.000 0.931 93 V CB 3.124 34.995 31.823 0.081 0.000 1.010 93 V HN -0.851 7.405 8.190 0.109 0.000 0.433 94 L N 2.755 124.061 121.223 0.138 0.000 2.436 94 L HA 0.740 nan 4.340 nan 0.000 0.268 94 L C -1.793 175.129 176.870 0.086 0.000 0.974 94 L CA -0.917 54.052 54.840 0.215 0.000 0.826 94 L CB 3.543 45.786 42.059 0.307 0.000 1.291 94 L HN 0.510 8.714 8.230 0.103 0.089 0.406 95 V N 3.711 123.609 119.914 -0.026 0.000 2.555 95 V HA 0.566 nan 4.120 nan 0.000 0.302 95 V C -1.341 174.375 176.094 -0.631 0.000 1.038 95 V CA -1.134 61.057 62.300 -0.182 0.000 0.887 95 V CB 3.294 35.093 31.823 -0.041 0.000 0.991 95 V HN 0.407 8.628 8.190 0.052 0.000 0.434 96 T N 5.844 120.005 114.554 -0.656 0.000 2.907 96 T HA 0.524 nan 4.350 nan 0.000 0.292 96 T C 0.096 174.359 174.700 -0.729 0.000 1.043 96 T CA -0.980 60.527 62.100 -0.988 0.000 1.003 96 T CB 2.834 71.264 68.868 -0.731 0.000 1.084 96 T HN 0.398 8.435 8.240 -0.338 0.000 0.483 97 E N 2.661 122.335 120.200 -0.876 0.000 2.338 97 E HA -0.283 nan 4.350 nan 0.000 0.197 97 E C 0.259 176.733 176.600 -0.211 0.000 1.007 97 E CA 2.516 58.630 56.400 -0.477 0.000 0.849 97 E CB 0.050 29.614 29.700 -0.227 0.000 0.774 97 E HN 0.257 8.073 8.360 -0.908 0.000 0.506 98 E N -3.995 116.080 120.200 -0.209 0.000 2.489 98 E HA 0.092 nan 4.350 nan 0.000 0.193 98 E C -0.891 175.633 176.600 -0.127 0.000 1.057 98 E CA -0.482 55.841 56.400 -0.128 0.000 0.866 98 E CB -0.134 29.523 29.700 -0.072 0.000 0.916 98 E HN 0.009 8.174 8.360 -0.272 0.032 0.500 99 D N 0.357 120.673 120.400 -0.140 0.000 2.686 99 D HA 0.222 nan 4.640 nan 0.000 0.249 99 D C -0.814 175.467 176.300 -0.033 0.000 1.260 99 D CA -0.351 53.598 54.000 -0.085 0.000 0.910 99 D CB 2.873 43.642 40.800 -0.052 0.000 1.323 99 D HN -0.655 7.448 8.370 -0.150 0.176 0.561 100 K N 5.031 125.370 120.400 -0.102 0.000 2.015 100 K HA -0.404 nan 4.320 nan 0.000 0.216 100 K C -0.430 176.242 176.600 0.120 0.000 1.052 100 K CA 3.021 59.258 56.287 -0.082 0.000 0.937 100 K CB 0.210 32.671 32.500 -0.064 0.000 0.719 100 K HN 0.546 8.735 8.250 -0.102 0.000 0.446 101 N N -2.950 115.795 118.700 0.076 0.000 2.472 101 N HA 0.104 nan 4.740 nan 0.000 0.289 101 N C -1.027 174.525 175.510 0.070 0.000 1.156 101 N CA -0.661 52.436 53.050 0.079 0.000 0.940 101 N CB 1.927 40.440 38.487 0.043 0.000 1.200 101 N HN -0.402 8.000 8.380 0.036 0.000 0.511 102 A N 0.160 123.012 122.820 0.054 0.000 2.483 102 A HA 0.111 nan 4.320 nan 0.000 0.238 102 A C -0.251 177.356 177.584 0.038 0.000 1.070 102 A CA 0.361 52.420 52.037 0.037 0.000 0.770 102 A CB 0.644 19.664 19.000 0.034 0.000 1.008 102 A HN -0.153 8.210 8.150 0.052 -0.182 0.497 103 I N 2.458 123.055 120.570 0.046 0.000 2.336 103 I HA 0.059 nan 4.170 nan 0.000 0.292 103 I C -1.340 174.810 176.117 0.056 0.000 0.991 103 I CA -0.559 60.771 61.300 0.050 0.000 1.227 103 I CB 1.607 39.646 38.000 0.064 0.000 1.366 103 I HN 0.541 8.780 8.210 0.048 0.000 0.466 104 I N 7.896 128.492 120.570 0.043 0.000 2.315 104 I HA 0.068 nan 4.170 nan 0.000 0.291 104 I C -0.562 175.575 176.117 0.034 0.000 1.006 104 I CA -1.244 60.080 61.300 0.039 0.000 1.265 104 I CB 0.497 38.515 38.000 0.030 0.000 1.387 104 I HN -0.005 8.226 8.210 0.036 0.000 0.475 105 V N 9.110 129.045 119.914 0.035 0.000 2.715 105 V HA -0.057 nan 4.120 nan 0.000 0.299 105 V C -0.072 176.035 176.094 0.022 0.000 1.054 105 V CA -0.080 62.234 62.300 0.022 0.000 1.077 105 V CB 0.271 32.103 31.823 0.016 0.000 0.972 105 V HN 0.468 8.570 8.190 0.041 0.114 0.484 106 E N 5.067 125.277 120.200 0.017 0.000 2.452 106 E HA -0.042 nan 4.350 nan 0.000 0.261 106 E C -0.112 176.509 176.600 0.035 0.000 0.987 106 E CA -0.438 55.976 56.400 0.024 0.000 0.926 106 E CB -0.539 29.174 29.700 0.022 0.000 0.934 106 E HN 0.141 8.507 8.360 0.009 0.000 0.452 107 P HA -0.331 nan 4.420 nan 0.000 0.219 107 P C 1.839 179.177 177.300 0.063 0.000 1.158 107 P CA 2.934 66.059 63.100 0.042 0.000 0.895 107 P CB 0.003 31.721 31.700 0.031 0.000 0.792 108 E N -1.217 119.027 120.200 0.072 0.000 2.171 108 E HA -0.209 nan 4.350 nan 0.000 0.197 108 E C 1.541 178.262 176.600 0.203 0.000 0.997 108 E CA 2.559 59.024 56.400 0.108 0.000 0.810 108 E CB -0.289 29.472 29.700 0.102 0.000 0.738 108 E HN 0.599 8.994 8.360 0.059 0.000 0.467 109 K N -4.693 115.816 120.400 0.181 0.000 2.373 109 K HA 0.184 nan 4.320 nan 0.000 0.202 109 K C -0.838 175.841 176.600 0.132 0.000 1.025 109 K CA -0.840 55.570 56.287 0.205 0.000 1.115 109 K CB 0.592 33.065 32.500 -0.045 0.000 0.858 109 K HN -0.408 7.866 8.250 0.107 0.040 0.525 110 R N -0.911 119.658 120.500 0.115 0.000 2.707 110 R HA -0.119 nan 4.340 nan 0.000 0.270 110 R C 0.069 176.427 176.300 0.096 0.000 1.083 110 R CA 1.059 57.206 56.100 0.078 0.000 1.182 110 R CB 0.897 31.229 30.300 0.053 0.000 1.084 110 R HN -0.698 7.479 8.270 0.118 0.164 0.528 111 G N -1.439 107.399 108.800 0.064 0.000 2.619 111 G HA2 0.225 nan 3.960 nan 0.000 0.305 111 G HA3 0.225 nan 3.960 nan 0.000 0.305 111 G C -1.886 173.001 174.900 -0.021 0.000 1.330 111 G CA 0.144 45.271 45.100 0.046 0.000 0.789 111 G HN -0.523 7.798 8.290 0.051 0.000 0.487 112 K N -2.667 117.645 120.400 -0.146 0.000 2.487 112 K HA 0.062 nan 4.320 nan 0.000 0.192 112 K C -0.697 175.709 176.600 -0.324 0.000 1.027 112 K CA 1.094 57.206 56.287 -0.291 0.000 1.054 112 K CB 0.468 32.696 32.500 -0.454 0.000 0.824 112 K HN -0.123 8.270 8.250 -0.155 -0.236 0.510 113 Y N -2.302 118.028 120.300 0.051 0.000 2.528 113 Y HA 0.442 nan 4.550 nan 0.000 0.335 113 Y C -1.538 174.413 175.900 0.084 0.000 1.093 113 Y CA -1.183 56.957 58.100 0.067 0.000 1.134 113 Y CB 3.144 41.634 38.460 0.049 0.000 1.253 113 Y HN -0.602 7.736 8.280 0.098 0.000 0.478 114 V N 1.322 121.426 119.914 0.317 0.000 2.347 114 V HA 0.469 nan 4.120 nan 0.000 0.280 114 V C -1.406 174.842 176.094 0.257 0.000 1.021 114 V CA -0.441 62.021 62.300 0.271 0.000 0.847 114 V CB 0.433 32.450 31.823 0.324 0.000 0.990 114 V HN 0.646 8.961 8.190 0.396 0.113 0.444 115 V N 7.785 127.838 119.914 0.230 0.000 2.357 115 V HA 0.530 nan 4.120 nan 0.000 0.284 115 V C -0.931 175.385 176.094 0.371 0.000 1.018 115 V CA -1.576 60.868 62.300 0.240 0.000 0.841 115 V CB 1.125 33.042 31.823 0.157 0.000 0.991 115 V HN 0.149 8.475 8.190 0.226 0.000 0.437 116 C N 8.137 127.612 119.300 0.292 0.000 2.369 116 C HA 0.897 nan 4.460 nan 0.000 0.358 116 C C -1.349 173.846 174.990 0.342 0.000 1.274 116 C CA -1.177 57.984 59.018 0.238 0.000 1.935 116 C CB -0.404 27.468 27.740 0.219 0.000 2.431 116 C HN 0.874 9.118 8.230 0.192 0.101 0.545 117 F N 1.178 121.173 119.950 0.074 0.000 2.628 117 F HA 0.545 nan 4.527 nan 0.000 0.309 117 F C -2.993 172.785 175.800 -0.038 0.000 1.108 117 F CA -2.111 55.938 58.000 0.083 0.000 0.971 117 F CB 2.672 41.727 39.000 0.092 0.000 1.279 117 F HN 0.969 8.899 8.300 -0.616 0.000 0.441 118 D N 1.803 122.320 120.400 0.196 0.000 2.349 118 D HA 0.531 nan 4.640 nan 0.000 0.232 118 D C -0.745 175.698 176.300 0.239 0.000 1.071 118 D CA -4.007 50.050 54.000 0.095 0.000 0.832 118 D CB 2.222 43.110 40.800 0.147 0.000 1.086 118 D HN 0.231 8.676 8.370 0.295 0.102 0.504 119 P HA -0.113 nan 4.420 nan 0.000 0.217 119 P C -1.038 176.379 177.300 0.195 0.000 1.150 119 P CA 1.696 64.947 63.100 0.250 0.000 0.832 119 P CB 0.532 32.369 31.700 0.230 0.000 0.787 120 L N -2.198 119.115 121.223 0.150 0.000 2.490 120 L HA 0.154 nan 4.340 nan 0.000 0.261 120 L C -2.316 174.624 176.870 0.116 0.000 1.232 120 L CA -0.363 54.570 54.840 0.155 0.000 0.892 120 L CB 1.971 44.095 42.059 0.109 0.000 1.085 120 L HN -0.780 7.739 8.230 0.120 -0.217 0.491 121 D N 5.574 126.043 120.400 0.115 0.000 2.506 121 D HA -0.078 nan 4.640 nan 0.000 0.234 121 D C 0.985 177.322 176.300 0.062 0.000 1.143 121 D CA 1.367 55.411 54.000 0.074 0.000 0.871 121 D CB 1.052 41.876 40.800 0.041 0.000 1.190 121 D HN -0.048 8.401 8.370 0.132 0.000 0.459 122 G N 3.478 112.305 108.800 0.046 0.000 2.390 122 G HA2 -0.425 nan 3.960 nan 0.000 0.299 122 G HA3 -0.425 nan 3.960 nan 0.000 0.299 122 G C 0.623 175.552 174.900 0.048 0.000 1.002 122 G CA 1.120 46.244 45.100 0.041 0.000 0.979 122 G HN 0.683 8.998 8.290 0.042 0.000 0.513 123 S N -0.686 115.044 115.700 0.050 0.000 2.507 123 S HA -0.255 nan 4.470 nan 0.000 0.235 123 S C 1.616 176.236 174.600 0.034 0.000 0.988 123 S CA 2.438 60.665 58.200 0.045 0.000 0.944 123 S CB -0.663 62.560 63.200 0.040 0.000 0.762 123 S HN -0.315 8.024 8.310 0.049 0.000 0.526 124 S N 3.544 119.265 115.700 0.035 0.000 2.400 124 S HA -0.275 nan 4.470 nan 0.000 0.232 124 S C 1.754 176.373 174.600 0.031 0.000 1.025 124 S CA 2.654 60.874 58.200 0.033 0.000 0.993 124 S CB -0.622 62.602 63.200 0.040 0.000 0.808 124 S HN 0.153 8.431 8.310 0.039 0.055 0.478 125 N N 1.685 120.404 118.700 0.032 0.000 2.515 125 N HA -0.027 nan 4.740 nan 0.000 0.185 125 N C 1.183 176.709 175.510 0.026 0.000 1.109 125 N CA 1.449 54.516 53.050 0.029 0.000 0.903 125 N CB 0.032 38.535 38.487 0.026 0.000 0.969 125 N HN -0.510 7.851 8.380 0.035 0.040 0.450 126 I N 0.043 120.628 120.570 0.026 0.000 2.335 126 I HA -0.450 nan 4.170 nan 0.000 0.251 126 I C 1.526 177.652 176.117 0.015 0.000 1.129 126 I CA 3.538 64.851 61.300 0.021 0.000 1.402 126 I CB -0.400 37.608 38.000 0.014 0.000 1.069 126 I HN -0.635 7.551 8.210 0.028 0.042 0.424 127 D N 0.299 120.708 120.400 0.015 0.000 2.218 127 D HA -0.179 nan 4.640 nan 0.000 0.204 127 D C 0.718 177.026 176.300 0.013 0.000 0.976 127 D CA 2.928 56.936 54.000 0.012 0.000 0.853 127 D CB -0.042 40.766 40.800 0.013 0.000 0.939 127 D HN 0.171 8.526 8.370 0.017 0.026 0.481 128 C N -3.021 116.288 119.300 0.016 0.000 2.974 128 C HA 0.277 nan 4.460 nan 0.000 0.282 128 C C -0.096 174.903 174.990 0.015 0.000 1.292 128 C CA -1.626 57.401 59.018 0.015 0.000 1.710 128 C CB 0.212 27.963 27.740 0.018 0.000 2.036 128 C HN -0.528 7.565 8.230 0.018 0.148 0.629 129 L N -1.449 119.784 121.223 0.016 0.000 3.737 129 L HA -0.419 nan 4.340 nan 0.000 0.418 129 L C -0.220 176.663 176.870 0.021 0.000 1.216 129 L CA 0.554 55.405 54.840 0.018 0.000 0.915 129 L CB -2.585 39.482 42.059 0.014 0.000 1.834 129 L HN -0.364 7.667 8.230 0.016 0.208 0.943 130 V N -0.437 119.490 119.914 0.022 0.000 2.607 130 V HA 0.035 nan 4.120 nan 0.000 0.289 130 V C 0.116 176.230 176.094 0.032 0.000 1.053 130 V CA -0.275 62.035 62.300 0.018 0.000 0.996 130 V CB 1.094 32.922 31.823 0.008 0.000 0.995 130 V HN -0.716 7.458 8.190 0.022 0.028 0.476 131 S N 4.442 120.159 115.700 0.029 0.000 2.549 131 S HA 0.059 nan 4.470 nan 0.000 0.283 131 S C -0.821 173.802 174.600 0.038 0.000 1.320 131 S CA 1.097 59.325 58.200 0.047 0.000 1.058 131 S CB 0.335 63.550 63.200 0.025 0.000 0.882 131 S HN 0.151 8.470 8.310 0.016 0.000 0.498 132 I N -3.805 116.821 120.570 0.093 0.000 3.457 132 I HA 0.720 nan 4.170 nan 0.000 0.307 132 I C -1.959 174.203 176.117 0.075 0.000 1.138 132 I CA -2.280 59.075 61.300 0.091 0.000 0.974 132 I CB 3.790 41.878 38.000 0.147 0.000 1.324 132 I HN -0.540 7.769 8.210 0.165 0.000 0.485 133 G N -2.820 106.010 108.800 0.049 0.000 2.608 133 G HA2 0.369 nan 3.960 nan 0.000 0.291 133 G HA3 0.369 nan 3.960 nan 0.000 0.291 133 G C -2.790 172.136 174.900 0.044 0.000 1.425 133 G CA -0.321 44.694 45.100 -0.141 0.000 0.787 133 G HN -0.458 7.880 8.290 0.080 0.000 0.484 134 T N 2.284 116.857 114.554 0.033 0.000 2.771 134 T HA 0.662 nan 4.350 nan 0.000 0.281 134 T C -0.776 174.056 174.700 0.221 0.000 0.982 134 T CA -0.042 62.182 62.100 0.206 0.000 0.978 134 T CB 0.598 69.631 68.868 0.275 0.000 0.930 134 T HN 0.049 8.198 8.240 -0.153 0.000 0.447 135 I N 6.290 126.986 120.570 0.210 0.000 2.493 135 I HA 0.964 nan 4.170 nan 0.000 0.298 135 I C -1.695 174.538 176.117 0.193 0.000 0.998 135 I CA -1.372 59.992 61.300 0.105 0.000 1.137 135 I CB 2.064 40.097 38.000 0.054 0.000 1.310 135 I HN 0.706 8.948 8.210 0.222 0.101 0.445 136 F N 1.882 121.892 119.950 0.100 0.000 2.631 136 F HA 0.884 nan 4.527 nan 0.000 0.308 136 F C -2.143 173.654 175.800 -0.005 0.000 1.097 136 F CA -2.373 55.678 58.000 0.085 0.000 0.952 136 F CB 2.886 41.906 39.000 0.034 0.000 1.307 136 F HN 0.932 8.751 8.300 -0.801 0.000 0.450 137 G N -0.710 108.137 108.800 0.077 0.000 2.617 137 G HA2 0.802 nan 3.960 nan 0.000 0.306 137 G HA3 0.802 nan 3.960 nan 0.000 0.306 137 G C -2.874 171.941 174.900 -0.143 0.000 1.360 137 G CA -1.014 43.992 45.100 -0.158 0.000 0.983 137 G HN 0.816 9.234 8.290 0.213 0.000 0.496 138 I N 2.526 122.948 120.570 -0.247 0.000 2.447 138 I HA 0.644 nan 4.170 nan 0.000 0.287 138 I C -1.687 174.329 176.117 -0.168 0.000 1.023 138 I CA -1.040 60.182 61.300 -0.130 0.000 1.083 138 I CB 2.810 40.744 38.000 -0.110 0.000 1.245 138 I HN 0.254 8.269 8.210 -0.324 0.000 0.434 139 Y N 5.424 125.784 120.300 0.100 0.000 2.519 139 Y HA 0.575 nan 4.550 nan 0.000 0.324 139 Y C -1.216 174.826 175.900 0.236 0.000 1.214 139 Y CA -1.674 56.492 58.100 0.111 0.000 1.260 139 Y CB 2.627 41.130 38.460 0.071 0.000 1.311 139 Y HN 0.971 9.267 8.280 0.213 0.112 0.505 140 R N 0.627 121.350 120.500 0.373 0.000 2.387 140 R HA 0.367 nan 4.340 nan 0.000 0.314 140 R C -1.304 175.048 176.300 0.088 0.000 0.958 140 R CA -1.668 54.550 56.100 0.196 0.000 0.846 140 R CB 2.133 32.529 30.300 0.159 0.000 1.147 140 R HN 0.449 8.936 8.270 0.362 0.000 0.447 141 K N 5.613 126.019 120.400 0.010 0.000 2.412 141 K HA -0.124 nan 4.320 nan 0.000 0.284 141 K C 0.376 176.961 176.600 -0.025 0.000 1.046 141 K CA 0.680 56.961 56.287 -0.010 0.000 0.999 141 K CB 0.322 32.810 32.500 -0.019 0.000 0.941 141 K HN 0.277 8.501 8.250 -0.044 0.000 0.474 142 N N 9.402 128.087 118.700 -0.026 0.000 3.025 142 N HA 0.154 nan 4.740 nan 0.000 0.315 142 N C -1.797 173.698 175.510 -0.025 0.000 1.511 142 N CA 0.130 53.166 53.050 -0.023 0.000 1.097 142 N CB -0.457 38.016 38.487 -0.024 0.000 1.395 142 N HN 0.215 8.689 8.380 -0.036 -0.115 0.511 143 S N -1.804 113.882 115.700 -0.024 0.000 2.578 143 S HA 0.039 nan 4.470 nan 0.000 0.285 143 S C -0.874 173.715 174.600 -0.018 0.000 1.126 143 S CA 0.154 58.342 58.200 -0.020 0.000 0.878 143 S CB 1.493 64.680 63.200 -0.021 0.000 1.091 143 S HN -0.637 7.597 8.310 -0.026 0.060 0.450 144 T N 3.040 117.585 114.554 -0.015 0.000 3.366 144 T HA 0.183 nan 4.350 nan 0.000 0.249 144 T C -1.068 173.626 174.700 -0.010 0.000 1.028 144 T CA -0.955 61.138 62.100 -0.013 0.000 0.938 144 T CB -1.442 67.419 68.868 -0.011 0.000 1.046 144 T HN 0.219 8.451 8.240 -0.014 0.000 0.587 145 D N 0.583 120.977 120.400 -0.010 0.000 2.569 145 D HA 0.113 nan 4.640 nan 0.000 0.266 145 D C -0.967 175.330 176.300 -0.004 0.000 1.164 145 D CA -1.962 52.034 54.000 -0.007 0.000 1.071 145 D CB 0.865 41.660 40.800 -0.008 0.000 1.183 145 D HN -0.657 7.608 8.370 -0.012 0.098 0.613 146 E N -1.383 118.817 120.200 -0.001 0.000 2.316 146 E HA 0.124 nan 4.350 nan 0.000 0.275 146 E C -1.495 175.107 176.600 0.003 0.000 1.029 146 E CA -2.444 53.958 56.400 0.002 0.000 0.871 146 E CB 0.046 29.748 29.700 0.004 0.000 1.022 146 E HN 0.136 8.495 8.360 -0.002 0.000 0.418 147 P HA -0.131 nan 4.420 nan 0.000 0.263 147 P C -1.664 175.643 177.300 0.012 0.000 1.175 147 P CA 0.862 63.969 63.100 0.012 0.000 0.761 147 P CB 0.372 32.084 31.700 0.019 0.000 0.794 148 S N 3.534 119.241 115.700 0.011 0.000 2.588 148 S HA 0.258 nan 4.470 nan 0.000 0.269 148 S C 0.429 175.034 174.600 0.009 0.000 1.157 148 S CA -1.744 56.461 58.200 0.009 0.000 0.824 148 S CB 2.673 65.876 63.200 0.003 0.000 1.126 148 S HN 0.195 8.774 8.310 0.009 -0.264 0.464 149 E N 1.547 121.753 120.200 0.010 0.000 2.510 149 E HA -0.333 nan 4.350 nan 0.000 0.202 149 E C 0.500 177.094 176.600 -0.010 0.000 1.072 149 E CA 2.442 58.846 56.400 0.007 0.000 0.883 149 E CB -0.833 28.874 29.700 0.012 0.000 0.818 149 E HN 0.539 8.906 8.360 0.012 0.000 0.548 150 K N -0.837 119.554 120.400 -0.016 0.000 2.148 150 K HA -0.230 nan 4.320 nan 0.000 0.204 150 K C 1.944 178.511 176.600 -0.054 0.000 1.050 150 K CA 2.289 58.556 56.287 -0.032 0.000 0.942 150 K CB -0.584 31.901 32.500 -0.025 0.000 0.724 150 K HN -0.374 7.791 8.250 -0.009 0.080 0.446 151 D N -1.267 119.108 120.400 -0.041 0.000 2.264 151 D HA -0.164 nan 4.640 nan 0.000 0.208 151 D C 0.459 176.704 176.300 -0.092 0.000 0.966 151 D CA 2.727 56.695 54.000 -0.054 0.000 0.864 151 D CB -0.097 40.695 40.800 -0.014 0.000 0.933 151 D HN -0.043 8.292 8.370 -0.022 0.022 0.499 152 A N -2.902 119.884 122.820 -0.057 0.000 2.081 152 A HA 0.043 nan 4.320 nan 0.000 0.214 152 A C 0.709 178.201 177.584 -0.153 0.000 1.158 152 A CA 1.303 53.314 52.037 -0.044 0.000 0.724 152 A CB 0.825 19.852 19.000 0.045 0.000 0.826 152 A HN -0.663 7.304 8.150 -0.032 0.163 0.463 153 L N -0.553 120.589 121.223 -0.135 0.000 2.672 153 L HA -0.099 nan 4.340 nan 0.000 0.238 153 L C -0.686 176.069 176.870 -0.192 0.000 1.392 153 L CA -0.342 54.420 54.840 -0.129 0.000 1.238 153 L CB -1.917 40.098 42.059 -0.074 0.000 1.548 153 L HN -0.458 7.538 8.230 -0.104 0.172 0.423 154 Q N 0.467 120.046 119.800 -0.369 0.000 2.257 154 Q HA 0.377 nan 4.340 nan 0.000 0.262 154 Q C -2.242 173.620 176.000 -0.230 0.000 0.997 154 Q CA -3.412 52.154 55.803 -0.395 0.000 0.873 154 Q CB 1.040 29.334 28.738 -0.740 0.000 1.312 154 Q HN -0.264 7.636 8.270 -0.491 0.076 0.450 155 P HA 0.138 nan 4.420 nan 0.000 0.279 155 P C 0.244 177.641 177.300 0.161 0.000 1.252 155 P CA -0.877 62.246 63.100 0.039 0.000 0.811 155 P CB 1.562 33.275 31.700 0.022 0.000 1.035 156 G N 0.635 109.538 108.800 0.172 0.000 2.547 156 G HA2 -0.467 nan 3.960 nan 0.000 0.221 156 G HA3 -0.467 nan 3.960 nan 0.000 0.221 156 G C 1.624 176.643 174.900 0.198 0.000 1.140 156 G CA 2.288 47.498 45.100 0.183 0.000 0.760 156 G HN 0.526 8.889 8.290 0.122 0.000 0.583 157 R N 0.944 121.544 120.500 0.167 0.000 2.211 157 R HA -0.245 nan 4.340 nan 0.000 0.240 157 R C 1.633 178.046 176.300 0.187 0.000 1.144 157 R CA 1.728 57.931 56.100 0.171 0.000 0.992 157 R CB -0.141 30.225 30.300 0.111 0.000 0.869 157 R HN -0.117 8.218 8.270 0.130 0.012 0.462 158 N N -1.736 117.081 118.700 0.195 0.000 2.313 158 N HA 0.015 nan 4.740 nan 0.000 0.207 158 N C -1.409 174.267 175.510 0.276 0.000 1.141 158 N CA 0.037 53.208 53.050 0.201 0.000 0.830 158 N CB -0.000 38.566 38.487 0.132 0.000 1.008 158 N HN -0.367 8.086 8.380 0.204 0.050 0.481 159 L N -0.733 120.575 121.223 0.142 0.000 2.380 159 L HA -0.038 nan 4.340 nan 0.000 0.273 159 L C 0.177 176.968 176.870 -0.132 0.000 1.138 159 L CA 0.979 55.714 54.840 -0.176 0.000 0.832 159 L CB 0.722 42.360 42.059 -0.702 0.000 1.124 159 L HN -0.667 7.558 8.230 0.139 0.088 0.454 160 V N -2.630 117.231 119.914 -0.088 0.000 2.500 160 V HA 0.230 nan 4.120 nan 0.000 0.243 160 V C -0.579 175.503 176.094 -0.020 0.000 1.039 160 V CA 0.628 62.940 62.300 0.021 0.000 1.053 160 V CB 0.452 32.342 31.823 0.111 0.000 0.695 160 V HN 0.616 8.741 8.190 -0.109 0.000 0.463 161 A N -2.588 120.137 122.820 -0.159 0.000 2.515 161 A HA 0.661 nan 4.320 nan 0.000 0.298 161 A C -2.994 174.455 177.584 -0.224 0.000 1.059 161 A CA -0.954 51.031 52.037 -0.086 0.000 0.698 161 A CB 3.046 22.032 19.000 -0.024 0.000 1.289 161 A HN -0.788 7.225 8.150 -0.228 0.000 0.404 162 A N 0.013 122.745 122.820 -0.145 0.000 2.574 162 A HA 0.979 nan 4.320 nan 0.000 0.297 162 A C -2.317 175.101 177.584 -0.277 0.000 1.062 162 A CA -0.770 51.114 52.037 -0.255 0.000 0.686 162 A CB 3.189 21.987 19.000 -0.336 0.000 1.285 162 A HN 0.779 8.952 8.150 0.038 0.000 0.403 163 G N -0.941 107.361 108.800 -0.830 0.000 2.490 163 G HA2 0.792 nan 3.960 nan 0.000 0.308 163 G HA3 0.792 nan 3.960 nan 0.000 0.308 163 G C -3.399 170.858 174.900 -1.071 0.000 1.286 163 G CA 0.851 45.501 45.100 -0.750 0.000 0.825 163 G HN 0.380 7.894 8.290 -1.293 0.000 0.479 164 Y N -5.197 114.792 120.300 -0.518 0.000 2.625 164 Y HA 0.962 nan 4.550 nan 0.000 0.338 164 Y C -2.943 172.934 175.900 -0.038 0.000 1.123 164 Y CA -2.721 55.230 58.100 -0.249 0.000 1.046 164 Y CB 2.821 41.156 38.460 -0.208 0.000 1.299 164 Y HN 0.003 7.908 8.280 -0.625 0.000 0.464 165 A N -1.416 121.506 122.820 0.169 0.000 2.330 165 A HA 0.760 nan 4.320 nan 0.000 0.313 165 A C -2.786 174.638 177.584 -0.266 0.000 1.124 165 A CA -1.778 50.222 52.037 -0.061 0.000 0.774 165 A CB 2.144 21.087 19.000 -0.094 0.000 1.198 165 A HN 0.670 8.926 8.150 0.177 0.000 0.465 166 L N 4.250 125.334 121.223 -0.233 0.000 2.305 166 L HA 0.595 nan 4.340 nan 0.000 0.284 166 L C -2.087 174.609 176.870 -0.290 0.000 1.013 166 L CA -1.680 52.994 54.840 -0.276 0.000 0.819 166 L CB 2.924 44.914 42.059 -0.114 0.000 1.227 166 L HN 0.529 8.681 8.230 -0.130 0.000 0.417 167 Y N 6.781 127.116 120.300 0.058 0.000 2.714 167 Y HA 0.321 nan 4.550 nan 0.000 0.333 167 Y C -0.457 175.460 175.900 0.027 0.000 1.220 167 Y CA -1.443 56.684 58.100 0.045 0.000 1.513 167 Y CB -1.898 36.587 38.460 0.041 0.000 1.435 167 Y HN 0.634 8.720 8.280 -0.325 0.000 0.489 168 G N 1.278 110.149 108.800 0.118 0.000 3.211 168 G HA2 0.321 nan 3.960 nan 0.000 0.167 168 G HA3 0.321 nan 3.960 nan 0.000 0.167 168 G C -0.731 174.208 174.900 0.066 0.000 1.212 168 G CA -1.321 43.824 45.100 0.076 0.000 0.928 168 G HN 0.031 8.385 8.290 0.105 0.000 0.607 169 S N 0.174 115.902 115.700 0.046 0.000 2.440 169 S HA -0.255 nan 4.470 nan 0.000 0.240 169 S C 0.462 175.083 174.600 0.035 0.000 1.014 169 S CA 2.234 60.454 58.200 0.035 0.000 0.980 169 S CB 0.053 63.269 63.200 0.028 0.000 0.775 169 S HN 0.388 8.723 8.310 0.042 0.000 0.499 170 A N 0.090 122.936 122.820 0.043 0.000 2.530 170 A HA 0.281 nan 4.320 nan 0.000 0.288 170 A C -2.001 175.619 177.584 0.059 0.000 1.172 170 A CA -0.621 51.439 52.037 0.038 0.000 0.733 170 A CB 2.241 21.259 19.000 0.030 0.000 1.320 170 A HN -0.678 7.460 8.150 0.047 0.040 0.419 171 T N 1.268 115.859 114.554 0.061 0.000 2.756 171 T HA 0.491 nan 4.350 nan 0.000 0.290 171 T C -1.731 173.052 174.700 0.138 0.000 0.985 171 T CA 0.222 62.391 62.100 0.116 0.000 0.955 171 T CB 0.212 69.170 68.868 0.149 0.000 0.930 171 T HN 0.449 8.704 8.240 0.026 0.000 0.451 172 M N 7.946 127.608 119.600 0.104 0.000 2.268 172 M HA 0.677 nan 4.480 nan 0.000 0.344 172 M C -2.595 173.761 176.300 0.093 0.000 1.106 172 M CA -1.835 53.518 55.300 0.088 0.000 1.010 172 M CB 2.922 35.470 32.600 -0.088 0.000 1.649 172 M HN 0.267 8.582 8.290 0.040 0.000 0.443 173 L N 6.557 127.862 121.223 0.136 0.000 2.322 173 L HA 0.817 nan 4.340 nan 0.000 0.281 173 L C -2.435 174.396 176.870 -0.064 0.000 1.014 173 L CA -1.267 53.511 54.840 -0.103 0.000 0.815 173 L CB 3.336 45.095 42.059 -0.500 0.000 1.247 173 L HN 0.573 8.858 8.230 0.281 0.114 0.421 174 V N 6.235 125.963 119.914 -0.309 0.000 2.349 174 V HA 0.502 nan 4.120 nan 0.000 0.284 174 V C -1.699 174.253 176.094 -0.236 0.000 1.014 174 V CA -1.264 60.829 62.300 -0.345 0.000 0.826 174 V CB 1.005 32.317 31.823 -0.852 0.000 1.009 174 V HN 0.839 8.767 8.190 -0.438 0.000 0.431 175 L N 9.066 130.315 121.223 0.044 0.000 2.289 175 L HA 0.789 nan 4.340 nan 0.000 0.285 175 L C -2.592 174.337 176.870 0.099 0.000 1.049 175 L CA -1.522 53.376 54.840 0.098 0.000 0.804 175 L CB 3.678 45.849 42.059 0.187 0.000 1.195 175 L HN 0.360 8.720 8.230 0.217 0.000 0.428 176 A N 6.429 129.313 122.820 0.107 0.000 2.318 176 A HA 0.971 nan 4.320 nan 0.000 0.317 176 A C -2.219 175.541 177.584 0.293 0.000 1.159 176 A CA -1.465 50.670 52.037 0.163 0.000 0.799 176 A CB 2.242 21.349 19.000 0.179 0.000 1.194 176 A HN 0.887 9.088 8.150 0.084 0.000 0.479 177 M N 2.682 122.433 119.600 0.252 0.000 2.575 177 M HA 0.552 nan 4.480 nan 0.000 0.284 177 M C 0.806 177.221 176.300 0.190 0.000 1.253 177 M CA -1.002 54.463 55.300 0.276 0.000 0.861 177 M CB 4.591 37.308 32.600 0.195 0.000 1.733 177 M HN 0.553 8.949 8.290 0.176 0.000 0.462 178 V N 2.345 122.378 119.914 0.199 0.000 2.365 178 V HA -0.604 nan 4.120 nan 0.000 0.267 178 V C 0.466 176.585 176.094 0.042 0.000 1.150 178 V CA 3.876 66.240 62.300 0.105 0.000 1.119 178 V CB 0.044 31.936 31.823 0.115 0.000 0.776 178 V HN 0.773 9.129 8.190 0.277 0.000 0.455 179 N N -2.757 115.976 118.700 0.055 0.000 2.409 179 N HA 0.084 nan 4.740 nan 0.000 0.174 179 N C -0.049 175.479 175.510 0.030 0.000 1.037 179 N CA 1.003 54.077 53.050 0.040 0.000 0.898 179 N CB 1.067 39.589 38.487 0.057 0.000 1.010 179 N HN -0.529 7.854 8.380 0.084 0.048 0.445 180 G N -3.827 104.999 108.800 0.042 0.000 2.335 180 G HA2 0.074 nan 3.960 nan 0.000 0.291 180 G HA3 0.074 nan 3.960 nan 0.000 0.291 180 G C -3.437 171.485 174.900 0.037 0.000 1.261 180 G CA 0.373 45.484 45.100 0.019 0.000 0.871 180 G HN -0.445 7.887 8.290 0.070 0.000 0.491 181 V N -0.353 119.568 119.914 0.011 0.000 2.555 181 V HA 0.658 nan 4.120 nan 0.000 0.302 181 V C -1.613 174.448 176.094 -0.055 0.000 1.038 181 V CA -1.744 60.555 62.300 -0.001 0.000 0.887 181 V CB 2.270 34.085 31.823 -0.014 0.000 0.991 181 V HN 0.303 8.491 8.190 -0.004 0.000 0.434 182 N N 4.820 123.459 118.700 -0.102 0.000 2.352 182 N HA 0.596 nan 4.740 nan 0.000 0.291 182 N C -1.806 173.451 175.510 -0.422 0.000 1.040 182 N CA -0.481 52.355 53.050 -0.357 0.000 0.864 182 N CB 4.135 42.226 38.487 -0.660 0.000 1.440 182 N HN 0.534 8.904 8.380 -0.017 0.000 0.483 183 C N 2.008 121.045 119.300 -0.439 0.000 2.466 183 C HA 0.778 nan 4.460 nan 0.000 0.379 183 C C -0.832 173.847 174.990 -0.518 0.000 1.251 183 C CA 0.627 59.475 59.018 -0.283 0.000 2.263 183 C CB -0.004 27.668 27.740 -0.114 0.000 2.511 183 C HN 0.250 8.232 8.230 -0.413 0.000 0.573 184 F N 1.360 121.274 119.950 -0.058 0.000 2.613 184 F HA 0.735 nan 4.527 nan 0.000 0.314 184 F C -1.782 174.104 175.800 0.144 0.000 1.075 184 F CA -1.681 56.340 58.000 0.033 0.000 0.945 184 F CB 4.424 43.464 39.000 0.067 0.000 1.310 184 F HN 0.838 9.278 8.300 0.234 0.000 0.467 185 M N 0.212 120.014 119.600 0.336 0.000 2.446 185 M HA 0.605 nan 4.480 nan 0.000 0.294 185 M C -2.126 174.176 176.300 0.004 0.000 1.158 185 M CA -1.333 54.070 55.300 0.172 0.000 0.899 185 M CB 4.553 37.197 32.600 0.072 0.000 1.687 185 M HN 0.526 8.984 8.290 0.323 0.025 0.455 186 L N 5.052 126.125 121.223 -0.251 0.000 2.361 186 L HA 0.121 nan 4.340 nan 0.000 0.278 186 L C -1.480 175.228 176.870 -0.271 0.000 1.113 186 L CA 0.398 54.874 54.840 -0.607 0.000 0.849 186 L CB 0.350 41.971 42.059 -0.729 0.000 1.155 186 L HN 0.613 8.772 8.230 -0.118 0.000 0.452 187 D N 8.689 128.962 120.400 -0.211 0.000 2.441 187 D HA 0.312 nan 4.640 nan 0.000 0.221 187 D C -1.322 174.904 176.300 -0.123 0.000 1.156 187 D CA -2.869 51.064 54.000 -0.112 0.000 0.896 187 D CB 1.726 42.488 40.800 -0.062 0.000 1.028 187 D HN 0.552 8.776 8.370 -0.244 0.000 0.509 188 P HA -0.096 nan 4.420 nan 0.000 0.228 188 P C -0.819 176.436 177.300 -0.075 0.000 1.151 188 P CA 1.118 64.161 63.100 -0.096 0.000 0.770 188 P CB 0.101 31.757 31.700 -0.073 0.000 0.786 189 A N -0.523 122.257 122.820 -0.066 0.000 1.826 189 A HA -0.139 nan 4.320 nan 0.000 0.214 189 A C 1.283 178.826 177.584 -0.069 0.000 1.212 189 A CA 1.759 53.760 52.037 -0.061 0.000 0.605 189 A CB 0.049 19.016 19.000 -0.054 0.000 0.861 189 A HN -0.298 7.914 8.150 -0.064 -0.101 0.447 190 I N -6.373 114.156 120.570 -0.069 0.000 3.428 190 I HA 0.078 nan 4.170 nan 0.000 0.286 190 I C 1.030 177.109 176.117 -0.065 0.000 1.287 190 I CA -0.236 61.025 61.300 -0.066 0.000 1.396 190 I CB 0.482 38.451 38.000 -0.053 0.000 1.062 190 I HN -0.746 7.647 8.210 -0.064 -0.221 0.471 191 G N 0.615 109.364 108.800 -0.086 0.000 2.272 191 G HA2 -0.421 nan 3.960 nan 0.000 0.280 191 G HA3 -0.421 nan 3.960 nan 0.000 0.280 191 G C -1.532 173.307 174.900 -0.101 0.000 1.067 191 G CA 0.561 45.600 45.100 -0.102 0.000 0.902 191 G HN 0.134 8.319 8.290 -0.094 0.048 0.500 192 E N -1.831 118.296 120.200 -0.120 0.000 2.343 192 E HA 0.382 nan 4.350 nan 0.000 0.270 192 E C -1.700 174.838 176.600 -0.102 0.000 0.895 192 E CA -2.194 54.178 56.400 -0.046 0.000 0.767 192 E CB 4.536 34.246 29.700 0.016 0.000 1.248 192 E HN -0.840 7.437 8.360 -0.139 0.000 0.440 193 F N 0.626 120.573 119.950 -0.004 0.000 2.411 193 F HA 0.408 nan 4.527 nan 0.000 0.350 193 F C -0.394 175.476 175.800 0.115 0.000 1.114 193 F CA 0.098 58.114 58.000 0.028 0.000 1.135 193 F CB 0.964 39.917 39.000 -0.078 0.000 1.120 193 F HN 0.425 8.905 8.300 0.300 0.000 0.495 194 I N 3.834 124.579 120.570 0.293 0.000 2.412 194 I HA 0.505 nan 4.170 nan 0.000 0.296 194 I C -1.118 175.141 176.117 0.236 0.000 0.987 194 I CA -2.888 58.546 61.300 0.223 0.000 1.180 194 I CB 1.315 39.374 38.000 0.098 0.000 1.340 194 I HN 0.867 9.108 8.210 0.237 0.111 0.455 195 L N 9.295 130.601 121.223 0.137 0.000 2.530 195 L HA -0.047 nan 4.340 nan 0.000 0.273 195 L C -0.825 175.923 176.870 -0.203 0.000 1.141 195 L CA 0.908 55.613 54.840 -0.224 0.000 0.905 195 L CB -0.382 41.526 42.059 -0.251 0.000 1.202 195 L HN 0.056 8.389 8.230 0.171 0.000 0.473 196 V N 2.268 122.036 119.914 -0.245 0.000 3.605 196 V HA 0.398 nan 4.120 nan 0.000 0.284 196 V C -0.057 175.944 176.094 -0.155 0.000 1.386 196 V CA -0.381 61.836 62.300 -0.138 0.000 1.053 196 V CB 0.617 32.404 31.823 -0.060 0.000 0.857 196 V HN 0.231 8.205 8.190 -0.360 0.000 0.436 197 D N -0.011 120.245 120.400 -0.240 0.000 2.861 197 D HA 0.181 nan 4.640 nan 0.000 0.216 197 D C -2.619 173.533 176.300 -0.247 0.000 1.323 197 D CA -0.061 53.834 54.000 -0.176 0.000 0.917 197 D CB 3.067 43.795 40.800 -0.120 0.000 1.582 197 D HN -0.660 7.481 8.370 -0.381 0.000 0.576 198 R N 2.436 122.832 120.500 -0.174 0.000 2.664 198 R HA 0.235 nan 4.340 nan 0.000 0.286 198 R C -0.839 175.409 176.300 -0.087 0.000 0.967 198 R CA -1.193 54.809 56.100 -0.163 0.000 0.933 198 R CB 1.910 32.153 30.300 -0.094 0.000 1.146 198 R HN 0.182 8.380 8.270 -0.120 0.000 0.468 199 N N 0.508 119.173 118.700 -0.058 0.000 2.667 199 N HA -0.346 nan 4.740 nan 0.000 0.263 199 N C 0.135 175.626 175.510 -0.032 0.000 1.038 199 N CA 0.839 53.877 53.050 -0.019 0.000 0.749 199 N CB -0.423 38.067 38.487 0.005 0.000 0.892 199 N HN 0.295 8.635 8.380 -0.067 0.000 0.546 200 V N -0.868 119.019 119.914 -0.044 0.000 2.811 200 V HA -0.071 nan 4.120 nan 0.000 0.302 200 V C -0.940 175.138 176.094 -0.027 0.000 1.063 200 V CA 0.904 63.182 62.300 -0.037 0.000 1.088 200 V CB 0.483 32.284 31.823 -0.036 0.000 0.982 200 V HN -0.145 8.012 8.190 -0.054 0.000 0.485 201 K N 1.640 122.024 120.400 -0.026 0.000 2.482 201 K HA 0.406 nan 4.320 nan 0.000 0.251 201 K C -1.256 175.328 176.600 -0.026 0.000 0.936 201 K CA -1.270 55.003 56.287 -0.024 0.000 0.791 201 K CB 2.757 35.244 32.500 -0.023 0.000 1.213 201 K HN -0.175 8.057 8.250 -0.030 0.000 0.428 202 I N 3.032 123.590 120.570 -0.021 0.000 2.764 202 I HA -0.008 nan 4.170 nan 0.000 0.294 202 I C -0.850 175.248 176.117 -0.032 0.000 1.045 202 I CA -0.928 60.358 61.300 -0.023 0.000 1.340 202 I CB 1.245 39.242 38.000 -0.005 0.000 1.436 202 I HN 0.454 8.654 8.210 -0.016 0.000 0.567 203 K N 5.603 125.972 120.400 -0.052 0.000 2.319 203 K HA -0.032 nan 4.320 nan 0.000 0.265 203 K C 0.028 176.611 176.600 -0.029 0.000 1.000 203 K CA 0.611 56.861 56.287 -0.061 0.000 0.943 203 K CB 0.358 32.790 32.500 -0.113 0.000 0.950 203 K HN 0.391 8.604 8.250 -0.061 0.000 0.485 204 K N 0.195 120.581 120.400 -0.023 0.000 2.076 204 K HA -0.167 nan 4.320 nan 0.000 0.204 204 K C 0.228 176.840 176.600 0.019 0.000 1.051 204 K CA 2.611 58.898 56.287 0.000 0.000 0.949 204 K CB 0.669 33.168 32.500 -0.002 0.000 0.726 204 K HN 0.165 8.394 8.250 -0.035 0.000 0.443 205 K N -2.476 117.928 120.400 0.007 0.000 2.324 205 K HA 0.298 nan 4.320 nan 0.000 0.253 205 K C -1.118 175.471 176.600 -0.018 0.000 0.932 205 K CA -1.475 54.834 56.287 0.035 0.000 0.799 205 K CB 2.596 35.119 32.500 0.039 0.000 1.154 205 K HN -0.693 7.545 8.250 -0.021 0.000 0.425 206 G N 1.188 109.994 108.800 0.010 0.000 2.820 206 G HA2 0.522 nan 3.960 nan 0.000 0.291 206 G HA3 0.522 nan 3.960 nan 0.000 0.291 206 G C -1.252 173.467 174.900 -0.302 0.000 1.323 206 G CA -1.206 43.842 45.100 -0.086 0.000 1.055 206 G HN 0.107 8.735 8.290 0.107 -0.274 0.520 207 S N -2.925 112.568 115.700 -0.346 0.000 2.847 207 S HA 0.184 nan 4.470 nan 0.000 0.254 207 S C -0.570 173.814 174.600 -0.360 0.000 1.039 207 S CA -0.118 57.683 58.200 -0.665 0.000 1.113 207 S CB 1.474 64.494 63.200 -0.299 0.000 1.092 207 S HN 0.346 8.558 8.310 -0.164 0.000 0.620 208 I N 1.268 121.836 120.570 -0.003 0.000 2.545 208 I HA 0.732 nan 4.170 nan 0.000 0.292 208 I C -2.145 174.194 176.117 0.369 0.000 1.040 208 I CA -1.044 60.359 61.300 0.172 0.000 1.068 208 I CB 3.997 42.085 38.000 0.147 0.000 1.251 208 I HN -0.869 7.359 8.210 0.030 0.000 0.424 209 Y N 3.787 124.272 120.300 0.309 0.000 2.446 209 Y HA 0.762 nan 4.550 nan 0.000 0.345 209 Y C -2.578 173.467 175.900 0.242 0.000 0.984 209 Y CA -3.142 55.139 58.100 0.302 0.000 1.058 209 Y CB 2.596 41.222 38.460 0.276 0.000 1.220 209 Y HN 0.141 8.420 8.280 -0.001 0.000 0.455 210 S N 2.132 118.021 115.700 0.315 0.000 2.659 210 S HA 0.489 nan 4.470 nan 0.000 0.312 210 S C -2.157 172.567 174.600 0.208 0.000 1.114 210 S CA -2.024 56.365 58.200 0.315 0.000 1.063 210 S CB 1.489 65.022 63.200 0.554 0.000 0.996 210 S HN 0.611 9.151 8.310 0.383 0.000 0.478 211 I N 3.070 123.601 120.570 -0.064 0.000 2.800 211 I HA 0.047 nan 4.170 nan 0.000 0.294 211 I C -2.561 173.108 176.117 -0.745 0.000 1.538 211 I CA -0.653 60.419 61.300 -0.381 0.000 1.010 211 I CB 3.786 41.715 38.000 -0.118 0.000 1.381 211 I HN 0.227 8.383 8.210 -0.090 0.000 0.462 212 N N 6.954 125.115 118.700 -0.899 0.000 2.508 212 N HA -0.014 nan 4.740 nan 0.000 0.253 212 N C 0.565 175.928 175.510 -0.244 0.000 1.145 212 N CA -0.757 51.859 53.050 -0.724 0.000 0.973 212 N CB -0.746 37.373 38.487 -0.614 0.000 1.305 212 N HN 0.525 8.482 8.380 -0.704 0.000 0.506 213 E N 5.739 125.855 120.200 -0.141 0.000 2.526 213 E HA -0.186 nan 4.350 nan 0.000 0.198 213 E C 1.663 178.158 176.600 -0.175 0.000 1.091 213 E CA 1.193 57.570 56.400 -0.038 0.000 0.880 213 E CB -0.496 29.233 29.700 0.049 0.000 0.873 213 E HN -0.085 8.159 8.360 -0.192 0.000 0.527 214 G N 0.547 109.189 108.800 -0.265 0.000 2.421 214 G HA2 -0.166 nan 3.960 nan 0.000 0.217 214 G HA3 -0.166 nan 3.960 nan 0.000 0.217 214 G C 0.940 175.705 174.900 -0.225 0.000 1.143 214 G CA 1.428 46.379 45.100 -0.248 0.000 0.784 214 G HN 0.071 8.375 8.290 -0.331 -0.213 0.541 215 Y N 0.017 120.165 120.300 -0.253 0.000 2.553 215 Y HA -0.043 nan 4.550 nan 0.000 0.303 215 Y C 0.601 175.978 175.900 -0.873 0.000 1.194 215 Y CA -2.465 55.399 58.100 -0.394 0.000 1.305 215 Y CB -2.136 36.179 38.460 -0.241 0.000 1.045 215 Y HN -0.435 7.560 8.280 -0.443 0.019 0.514 216 A N 0.174 122.579 122.820 -0.692 0.000 1.986 216 A HA -0.376 nan 4.320 nan 0.000 0.220 216 A C 1.765 179.053 177.584 -0.493 0.000 1.171 216 A CA 2.931 54.496 52.037 -0.786 0.000 0.640 216 A CB -0.898 17.916 19.000 -0.310 0.000 0.811 216 A HN -0.344 7.365 8.150 -0.416 0.191 0.451 217 K N -1.748 118.476 120.400 -0.293 0.000 2.280 217 K HA -0.212 nan 4.320 nan 0.000 0.202 217 K C 1.426 177.944 176.600 -0.137 0.000 1.047 217 K CA 2.205 58.395 56.287 -0.162 0.000 0.942 217 K CB 0.112 32.553 32.500 -0.099 0.000 0.739 217 K HN 0.162 8.228 8.250 -0.258 0.030 0.457 218 E N -2.739 117.351 120.200 -0.183 0.000 2.603 218 E HA 0.132 nan 4.350 nan 0.000 0.211 218 E C -0.994 175.639 176.600 0.056 0.000 0.995 218 E CA -1.054 55.304 56.400 -0.069 0.000 0.990 218 E CB 0.872 30.534 29.700 -0.063 0.000 1.036 218 E HN -0.573 7.557 8.360 -0.314 0.042 0.475 219 F N -0.490 119.437 119.950 -0.038 0.000 2.444 219 F HA -0.044 nan 4.527 nan 0.000 0.331 219 F C 0.867 176.624 175.800 -0.071 0.000 1.167 219 F CA -1.359 56.606 58.000 -0.057 0.000 1.262 219 F CB 0.304 39.267 39.000 -0.062 0.000 1.196 219 F HN -0.905 7.352 8.300 -0.071 0.000 0.583 220 D N 0.516 120.976 120.400 0.100 0.000 2.339 220 D HA 0.295 nan 4.640 nan 0.000 0.245 220 D C -0.515 175.703 176.300 -0.137 0.000 1.115 220 D CA -1.882 52.105 54.000 -0.022 0.000 0.917 220 D CB -0.090 40.692 40.800 -0.029 0.000 1.192 220 D HN 0.281 8.702 8.370 0.085 0.000 0.428 221 P HA -0.215 nan 4.420 nan 0.000 0.225 221 P C -0.136 176.808 177.300 -0.593 0.000 1.148 221 P CA 1.750 64.677 63.100 -0.287 0.000 0.779 221 P CB -0.042 31.541 31.700 -0.194 0.000 0.780 222 A N -0.599 121.760 122.820 -0.769 0.000 1.872 222 A HA -0.199 nan 4.320 nan 0.000 0.214 222 A C 1.984 179.247 177.584 -0.536 0.000 1.187 222 A CA 2.983 54.458 52.037 -0.936 0.000 0.614 222 A CB -0.686 17.406 19.000 -1.513 0.000 0.826 222 A HN -0.577 7.288 8.150 -0.633 -0.094 0.442 223 I N -1.921 118.386 120.570 -0.438 0.000 2.127 223 I HA -0.517 nan 4.170 nan 0.000 0.241 223 I C 1.951 177.985 176.117 -0.138 0.000 1.075 223 I CA 2.660 63.799 61.300 -0.269 0.000 1.334 223 I CB -1.365 36.402 38.000 -0.389 0.000 1.040 223 I HN -0.342 7.769 8.210 -0.484 -0.191 0.405 224 T N -0.025 114.475 114.554 -0.091 0.000 2.778 224 T HA -0.375 nan 4.350 nan 0.000 0.269 224 T C 2.128 176.796 174.700 -0.053 0.000 1.050 224 T CA 4.554 66.651 62.100 -0.005 0.000 1.137 224 T CB -0.720 68.147 68.868 -0.001 0.000 0.860 224 T HN -0.322 7.849 8.240 -0.115 0.000 0.468 225 E N 1.628 121.765 120.200 -0.104 0.000 2.060 225 E HA -0.227 nan 4.350 nan 0.000 0.189 225 E C 1.465 178.025 176.600 -0.067 0.000 0.974 225 E CA 2.290 58.646 56.400 -0.074 0.000 0.808 225 E CB -0.004 29.661 29.700 -0.059 0.000 0.768 225 E HN -0.702 7.427 8.360 -0.177 0.125 0.453 226 Y N 1.166 121.354 120.300 -0.187 0.000 2.081 226 Y HA -0.447 nan 4.550 nan 0.000 0.280 226 Y C 2.074 177.811 175.900 -0.271 0.000 1.163 226 Y CA 3.807 61.783 58.100 -0.207 0.000 1.135 226 Y CB -0.004 38.335 38.460 -0.201 0.000 0.970 226 Y HN -0.325 7.953 8.280 -0.002 0.000 0.498 227 I N -2.415 118.030 120.570 -0.209 0.000 2.163 227 I HA -0.657 nan 4.170 nan 0.000 0.243 227 I C 2.100 178.044 176.117 -0.289 0.000 1.085 227 I CA 4.076 65.149 61.300 -0.378 0.000 1.347 227 I CB -0.312 37.603 38.000 -0.142 0.000 1.044 227 I HN 0.224 8.407 8.210 -0.046 0.000 0.408 228 Q N -1.901 117.834 119.800 -0.109 0.000 2.226 228 Q HA -0.315 nan 4.340 nan 0.000 0.204 228 Q C 2.827 178.821 176.000 -0.011 0.000 0.975 228 Q CA 3.210 59.035 55.803 0.037 0.000 0.866 228 Q CB -0.547 28.196 28.738 0.008 0.000 0.915 228 Q HN -0.581 7.637 8.270 -0.087 0.000 0.440 229 R N -1.162 119.227 120.500 -0.185 0.000 2.148 229 R HA -0.232 nan 4.340 nan 0.000 0.223 229 R C 1.206 177.287 176.300 -0.365 0.000 1.088 229 R CA 2.771 58.734 56.100 -0.228 0.000 0.985 229 R CB -0.162 29.975 30.300 -0.271 0.000 0.880 229 R HN 0.044 8.054 8.270 -0.232 0.121 0.451 230 K N -3.011 117.046 120.400 -0.573 0.000 2.116 230 K HA -0.064 nan 4.320 nan 0.000 0.203 230 K C 2.053 178.469 176.600 -0.307 0.000 1.052 230 K CA 1.733 57.617 56.287 -0.672 0.000 0.952 230 K CB 0.167 32.056 32.500 -1.018 0.000 0.729 230 K HN -0.273 7.480 8.250 -0.617 0.126 0.446 231 K N -1.044 119.208 120.400 -0.247 0.000 2.021 231 K HA -0.115 nan 4.320 nan 0.000 0.205 231 K C 1.301 177.627 176.600 -0.457 0.000 1.047 231 K CA 2.789 58.905 56.287 -0.283 0.000 0.943 231 K CB 0.787 33.124 32.500 -0.272 0.000 0.725 231 K HN -0.436 7.569 8.250 -0.250 0.095 0.439 232 F N -0.022 119.880 119.950 -0.079 0.000 2.319 232 F HA 0.318 nan 4.527 nan 0.000 0.356 232 F C -2.002 173.755 175.800 -0.072 0.000 1.100 232 F CA -3.161 54.806 58.000 -0.054 0.000 1.220 232 F CB -0.121 38.849 39.000 -0.050 0.000 1.506 232 F HN -0.205 8.080 8.300 0.161 0.111 0.512 233 P HA 0.164 nan 4.420 nan 0.000 0.271 233 P C -1.196 176.120 177.300 0.027 0.000 1.233 233 P CA -1.943 61.155 63.100 -0.003 0.000 0.764 233 P CB 0.030 31.724 31.700 -0.009 0.000 0.825 234 P HA -0.217 nan 4.420 nan 0.000 0.213 234 P C 0.416 177.724 177.300 0.014 0.000 1.170 234 P CA 2.138 65.246 63.100 0.014 0.000 0.902 234 P CB -0.037 31.663 31.700 -0.000 0.000 0.789 235 D N -2.967 117.439 120.400 0.009 0.000 2.652 235 D HA -0.098 nan 4.640 nan 0.000 0.247 235 D C -0.742 175.570 176.300 0.019 0.000 1.232 235 D CA -1.000 53.008 54.000 0.013 0.000 0.863 235 D CB -2.063 38.745 40.800 0.013 0.000 1.023 235 D HN 0.073 8.444 8.370 0.001 0.000 0.474 236 N N -0.369 118.344 118.700 0.021 0.000 2.700 236 N HA -0.491 nan 4.740 nan 0.000 0.265 236 N C -0.752 174.773 175.510 0.025 0.000 0.975 236 N CA 1.067 54.131 53.050 0.023 0.000 0.800 236 N CB -0.638 37.861 38.487 0.021 0.000 0.908 236 N HN 0.058 8.342 8.380 0.022 0.110 0.551 237 S N -0.540 115.179 115.700 0.032 0.000 2.738 237 S HA 0.262 nan 4.470 nan 0.000 0.284 237 S C -0.872 173.754 174.600 0.042 0.000 1.146 237 S CA -0.685 57.541 58.200 0.043 0.000 0.997 237 S CB 1.361 64.602 63.200 0.068 0.000 1.081 237 S HN -0.552 7.776 8.310 0.030 0.000 0.553 238 A N 0.242 123.091 122.820 0.048 0.000 2.401 238 A HA 0.337 nan 4.320 nan 0.000 0.259 238 A C -1.987 175.647 177.584 0.084 0.000 1.103 238 A CA -1.450 50.612 52.037 0.042 0.000 0.789 238 A CB -1.092 17.926 19.000 0.030 0.000 1.035 238 A HN 0.362 8.542 8.150 0.049 0.000 0.491 239 P HA -0.104 nan 4.420 nan 0.000 0.269 239 P C -1.808 175.644 177.300 0.253 0.000 1.211 239 P CA 0.079 63.241 63.100 0.103 0.000 0.781 239 P CB 0.498 32.185 31.700 -0.022 0.000 0.877 240 Y N 0.604 120.939 120.300 0.059 0.000 2.326 240 Y HA -0.096 nan 4.550 nan 0.000 0.333 240 Y C 0.635 176.624 175.900 0.148 0.000 1.240 240 Y CA 0.608 58.795 58.100 0.144 0.000 1.365 240 Y CB 0.796 39.417 38.460 0.270 0.000 1.289 240 Y HN -0.111 8.401 8.280 0.388 0.000 0.548 241 G N 0.013 108.910 108.800 0.162 0.000 2.507 241 G HA2 0.117 nan 3.960 nan 0.000 0.271 241 G HA3 0.117 nan 3.960 nan 0.000 0.271 241 G C -2.573 172.246 174.900 -0.135 0.000 1.189 241 G CA -0.960 44.159 45.100 0.031 0.000 0.859 241 G HN 0.528 8.876 8.290 0.097 0.000 0.542 242 A N 0.692 123.376 122.820 -0.228 0.000 2.325 242 A HA 0.748 nan 4.320 nan 0.000 0.333 242 A C -0.897 176.568 177.584 -0.198 0.000 1.155 242 A CA -0.827 50.945 52.037 -0.442 0.000 0.814 242 A CB 1.542 20.336 19.000 -0.343 0.000 1.206 242 A HN -0.008 8.069 8.150 -0.122 0.000 0.482 243 R N 1.676 122.094 120.500 -0.136 0.000 2.536 243 R HA 0.186 nan 4.340 nan 0.000 0.269 243 R C -2.363 174.029 176.300 0.154 0.000 1.113 243 R CA -0.270 55.830 56.100 -0.000 0.000 0.948 243 R CB 4.145 34.441 30.300 -0.006 0.000 1.237 243 R HN 0.241 8.388 8.270 -0.205 0.000 0.441 244 Y N 2.216 122.516 120.300 0.001 0.000 2.347 244 Y HA -0.001 nan 4.550 nan 0.000 0.339 244 Y C -1.208 174.725 175.900 0.055 0.000 1.152 244 Y CA -0.143 57.995 58.100 0.064 0.000 1.321 244 Y CB 0.401 38.899 38.460 0.064 0.000 1.137 244 Y HN -0.301 8.068 8.280 0.148 0.000 0.486 245 V N 5.934 125.778 119.914 -0.116 0.000 2.343 245 V HA -0.198 nan 4.120 nan 0.000 0.247 245 V C 0.435 176.420 176.094 -0.183 0.000 1.051 245 V CA 2.344 64.573 62.300 -0.117 0.000 1.036 245 V CB 0.075 31.831 31.823 -0.111 0.000 0.654 245 V HN 0.699 9.126 8.190 -0.100 -0.297 0.451 246 G N -2.352 106.188 108.800 -0.433 0.000 2.135 246 G HA2 -0.325 nan 3.960 nan 0.000 0.183 246 G HA3 -0.325 nan 3.960 nan 0.000 0.183 246 G C -1.432 173.376 174.900 -0.153 0.000 1.004 246 G CA -0.182 44.734 45.100 -0.307 0.000 0.677 246 G HN -0.329 7.822 8.290 -0.645 -0.248 0.512 247 S N -0.761 114.828 115.700 -0.185 0.000 2.677 247 S HA 0.337 nan 4.470 nan 0.000 0.283 247 S C -0.237 174.256 174.600 -0.179 0.000 1.159 247 S CA -1.186 56.945 58.200 -0.114 0.000 1.001 247 S CB 2.243 65.393 63.200 -0.085 0.000 1.032 247 S HN -0.850 7.462 8.310 -0.260 -0.158 0.487 248 M N 7.868 127.377 119.600 -0.151 0.000 2.108 248 M HA -0.304 nan 4.480 nan 0.000 0.261 248 M C 0.620 176.688 176.300 -0.386 0.000 1.066 248 M CA 4.233 59.375 55.300 -0.263 0.000 1.107 248 M CB 0.179 32.689 32.600 -0.150 0.000 1.356 248 M HN 0.278 8.643 8.290 -0.089 -0.129 0.406 249 V N -2.499 117.228 119.914 -0.311 0.000 2.343 249 V HA -0.471 nan 4.120 nan 0.000 0.247 249 V C 1.463 177.350 176.094 -0.345 0.000 1.051 249 V CA 3.745 65.791 62.300 -0.423 0.000 1.036 249 V CB -1.871 29.748 31.823 -0.340 0.000 0.654 249 V HN -0.329 7.729 8.190 -0.220 0.000 0.451 250 A N -0.663 122.021 122.820 -0.225 0.000 1.851 250 A HA -0.424 nan 4.320 nan 0.000 0.216 250 A C 1.856 179.351 177.584 -0.149 0.000 1.195 250 A CA 3.493 55.448 52.037 -0.137 0.000 0.622 250 A CB -0.803 18.129 19.000 -0.113 0.000 0.831 250 A HN -0.523 7.488 8.150 -0.209 0.014 0.444 251 D N -1.799 118.454 120.400 -0.244 0.000 2.178 251 D HA -0.230 nan 4.640 nan 0.000 0.202 251 D C 2.381 178.489 176.300 -0.321 0.000 0.974 251 D CA 3.588 57.438 54.000 -0.248 0.000 0.841 251 D CB -0.110 40.505 40.800 -0.309 0.000 0.953 251 D HN -0.512 7.685 8.370 -0.288 0.000 0.478 252 V N 0.660 120.299 119.914 -0.459 0.000 2.270 252 V HA -0.392 nan 4.120 nan 0.000 0.245 252 V C 1.817 177.831 176.094 -0.134 0.000 1.043 252 V CA 4.959 67.048 62.300 -0.351 0.000 1.014 252 V CB -0.567 30.989 31.823 -0.445 0.000 0.645 252 V HN 0.376 8.252 8.190 -0.525 0.000 0.447 253 H N 0.029 118.979 119.070 -0.199 0.000 2.352 253 H HA -0.370 nan 4.556 nan 0.000 0.299 253 H C 1.718 177.060 175.328 0.023 0.000 1.097 253 H CA 3.726 59.778 56.048 0.007 0.000 1.311 253 H CB 0.023 29.819 29.762 0.056 0.000 1.377 253 H HN 0.060 8.244 8.280 -0.159 0.000 0.504 254 R N -1.842 118.619 120.500 -0.065 0.000 2.083 254 R HA -0.407 nan 4.340 nan 0.000 0.237 254 R C 2.186 178.480 176.300 -0.010 0.000 1.137 254 R CA 4.183 60.248 56.100 -0.058 0.000 0.951 254 R CB -0.138 30.149 30.300 -0.021 0.000 0.851 254 R HN -0.239 8.022 8.270 -0.015 0.000 0.434 255 T N 2.386 116.943 114.554 0.006 0.000 2.746 255 T HA -0.254 nan 4.350 nan 0.000 0.267 255 T C 2.495 177.209 174.700 0.024 0.000 1.039 255 T CA 4.589 66.723 62.100 0.056 0.000 1.142 255 T CB -0.571 68.340 68.868 0.072 0.000 0.866 255 T HN -0.303 7.854 8.240 -0.026 0.067 0.444 256 L N 0.946 122.162 121.223 -0.013 0.000 2.027 256 L HA -0.234 nan 4.340 nan 0.000 0.206 256 L C 1.333 178.167 176.870 -0.061 0.000 1.074 256 L CA 3.177 58.009 54.840 -0.014 0.000 0.745 256 L CB -0.096 41.985 42.059 0.037 0.000 0.898 256 L HN -0.037 8.089 8.230 -0.027 0.087 0.433 257 V N -6.282 113.545 119.914 -0.146 0.000 2.488 257 V HA -0.188 nan 4.120 nan 0.000 0.246 257 V C 1.400 177.485 176.094 -0.014 0.000 1.046 257 V CA 3.024 65.257 62.300 -0.112 0.000 1.053 257 V CB -0.507 31.190 31.823 -0.211 0.000 0.679 257 V HN -0.089 7.966 8.190 -0.226 0.000 0.458 258 Y N 1.040 121.284 120.300 -0.093 0.000 2.458 258 Y HA 0.200 nan 4.550 nan 0.000 0.254 258 Y C -0.453 175.423 175.900 -0.040 0.000 1.120 258 Y CA 0.779 58.843 58.100 -0.061 0.000 1.282 258 Y CB 2.182 40.608 38.460 -0.057 0.000 1.109 258 Y HN 0.017 8.350 8.280 0.088 0.000 0.526 259 G N -2.968 105.824 108.800 -0.013 0.000 2.685 259 G HA2 -0.401 nan 3.960 nan 0.000 0.387 259 G HA3 -0.401 nan 3.960 nan 0.000 0.387 259 G C -1.141 173.805 174.900 0.076 0.000 1.324 259 G CA -0.468 44.618 45.100 -0.023 0.000 0.878 259 G HN -0.514 7.697 8.290 0.034 0.099 0.527 260 G N -1.306 107.550 108.800 0.094 0.000 2.396 260 G HA2 -0.262 nan 3.960 nan 0.000 0.254 260 G HA3 -0.262 nan 3.960 nan 0.000 0.254 260 G C -2.803 172.238 174.900 0.234 0.000 1.248 260 G CA -0.405 44.808 45.100 0.188 0.000 1.033 260 G HN 0.027 8.357 8.290 0.068 0.000 0.502 261 I N -0.347 120.410 120.570 0.312 0.000 2.607 261 I HA 0.860 nan 4.170 nan 0.000 0.290 261 I C -2.890 173.441 176.117 0.356 0.000 1.129 261 I CA -2.479 59.002 61.300 0.301 0.000 1.042 261 I CB 3.600 41.789 38.000 0.316 0.000 1.242 261 I HN 0.072 8.494 8.210 0.353 0.000 0.421 262 F N 9.564 129.607 119.950 0.154 0.000 2.444 262 F HA 0.759 nan 4.527 nan 0.000 0.342 262 F C -2.519 173.365 175.800 0.140 0.000 1.121 262 F CA -2.338 55.763 58.000 0.169 0.000 0.997 262 F CB 3.322 42.407 39.000 0.141 0.000 1.130 262 F HN 0.707 9.218 8.300 0.351 0.000 0.454 263 M N 8.602 127.885 119.600 -0.528 0.000 2.134 263 M HA 0.302 nan 4.480 nan 0.000 0.310 263 M C -2.352 173.575 176.300 -0.622 0.000 0.966 263 M CA -0.647 54.385 55.300 -0.446 0.000 0.922 263 M CB 2.453 34.881 32.600 -0.287 0.000 1.537 263 M HN 0.788 8.752 8.290 -0.543 0.000 0.424 264 Y N 5.946 125.947 120.300 -0.498 0.000 2.919 264 Y HA 0.436 nan 4.550 nan 0.000 0.341 264 Y C -3.091 172.731 175.900 -0.130 0.000 1.045 264 Y CA -3.068 54.888 58.100 -0.241 0.000 1.218 264 Y CB 2.059 40.470 38.460 -0.082 0.000 1.137 264 Y HN 0.826 8.962 8.280 -0.239 0.000 0.577 265 P HA 0.240 nan 4.420 nan 0.000 0.282 265 P C -1.987 175.280 177.300 -0.055 0.000 1.287 265 P CA -1.319 61.705 63.100 -0.128 0.000 0.792 265 P CB 1.457 33.022 31.700 -0.224 0.000 1.163 266 A N -1.417 121.406 122.820 0.004 0.000 2.340 266 A HA 0.143 nan 4.320 nan 0.000 0.268 266 A C -1.358 176.250 177.584 0.040 0.000 1.100 266 A CA -0.470 51.590 52.037 0.039 0.000 0.803 266 A CB 0.923 19.949 19.000 0.043 0.000 1.043 266 A HN 0.285 8.436 8.150 0.003 0.000 0.488 267 N N -0.291 118.429 118.700 0.033 0.000 2.240 267 N HA 0.243 nan 4.740 nan 0.000 0.302 267 N C 0.654 176.164 175.510 -0.001 0.000 1.106 267 N CA -1.444 51.630 53.050 0.039 0.000 0.778 267 N CB 2.799 41.266 38.487 -0.033 0.000 1.431 267 N HN -0.319 8.071 8.380 0.017 0.000 0.479 268 K N 2.656 123.057 120.400 0.001 0.000 2.160 268 K HA -0.273 nan 4.320 nan 0.000 0.206 268 K C 0.760 177.349 176.600 -0.019 0.000 1.047 268 K CA 2.452 58.736 56.287 -0.004 0.000 0.930 268 K CB -0.290 32.209 32.500 -0.003 0.000 0.720 268 K HN 0.346 8.603 8.250 0.012 0.000 0.450 269 K N -3.248 117.125 120.400 -0.046 0.000 2.360 269 K HA -0.135 nan 4.320 nan 0.000 0.201 269 K C 0.189 176.762 176.600 -0.045 0.000 1.046 269 K CA 1.152 57.408 56.287 -0.052 0.000 0.945 269 K CB -0.122 32.329 32.500 -0.083 0.000 0.750 269 K HN -0.057 8.146 8.250 -0.058 0.013 0.464 270 S N -1.368 114.308 115.700 -0.041 0.000 2.204 270 S HA 0.471 nan 4.470 nan 0.000 0.147 270 S C -1.334 173.276 174.600 0.017 0.000 1.711 270 S CA -3.527 54.672 58.200 -0.002 0.000 1.274 270 S CB 0.249 63.459 63.200 0.015 0.000 1.257 270 S HN -0.257 7.869 8.310 -0.048 0.155 0.404 271 P HA -0.091 nan 4.420 nan 0.000 0.223 271 P C -0.267 177.047 177.300 0.024 0.000 1.144 271 P CA 1.600 64.710 63.100 0.017 0.000 0.783 271 P CB -0.013 31.695 31.700 0.012 0.000 0.771 272 K N -1.988 118.429 120.400 0.027 0.000 2.676 272 K HA 0.082 nan 4.320 nan 0.000 0.205 272 K C -0.690 175.933 176.600 0.039 0.000 1.084 272 K CA -0.653 55.649 56.287 0.026 0.000 1.057 272 K CB 0.609 33.119 32.500 0.016 0.000 0.791 272 K HN -0.633 7.578 8.250 0.029 0.055 0.484 273 G N 0.403 109.245 108.800 0.070 0.000 2.756 273 G HA2 -0.381 nan 3.960 nan 0.000 0.678 273 G HA3 -0.381 nan 3.960 nan 0.000 0.678 273 G C -2.063 172.897 174.900 0.100 0.000 1.349 273 G CA -0.219 44.960 45.100 0.132 0.000 0.847 273 G HN -0.127 8.133 8.290 0.064 0.068 0.548 274 K N 0.043 120.490 120.400 0.078 0.000 2.262 274 K HA 0.101 nan 4.320 nan 0.000 0.200 274 K C 0.261 176.781 176.600 -0.133 0.000 1.058 274 K CA 0.123 56.370 56.287 -0.068 0.000 0.974 274 K CB 0.858 33.237 32.500 -0.202 0.000 0.910 274 K HN 0.136 8.487 8.250 0.168 0.000 0.484 275 L N 0.734 121.837 121.223 -0.201 0.000 2.410 275 L HA -0.003 nan 4.340 nan 0.000 0.273 275 L C -0.357 176.448 176.870 -0.108 0.000 1.144 275 L CA -0.500 54.250 54.840 -0.150 0.000 0.863 275 L CB 0.068 42.047 42.059 -0.134 0.000 1.140 275 L HN -0.152 7.961 8.230 -0.194 0.000 0.463 276 R N 2.232 122.650 120.500 -0.136 0.000 2.491 276 R HA -0.032 nan 4.340 nan 0.000 0.283 276 R C 0.834 176.917 176.300 -0.363 0.000 1.072 276 R CA -0.500 55.445 56.100 -0.258 0.000 1.048 276 R CB 0.113 30.185 30.300 -0.379 0.000 0.983 276 R HN -0.210 8.232 8.270 -0.096 -0.229 0.450 277 L N 6.272 127.323 121.223 -0.288 0.000 1.976 277 L HA -0.251 nan 4.340 nan 0.000 0.209 277 L C 0.865 177.573 176.870 -0.270 0.000 1.071 277 L CA 3.871 58.585 54.840 -0.210 0.000 0.746 277 L CB 0.177 42.161 42.059 -0.126 0.000 0.890 277 L HN 0.611 8.589 8.230 -0.232 0.113 0.432 278 L N -4.739 116.258 121.223 -0.376 0.000 2.131 278 L HA -0.316 nan 4.340 nan 0.000 0.210 278 L C 0.385 177.178 176.870 -0.130 0.000 1.092 278 L CA 2.706 57.422 54.840 -0.207 0.000 0.759 278 L CB 0.277 42.281 42.059 -0.091 0.000 0.903 278 L HN 0.122 8.094 8.230 -0.431 0.000 0.435 279 Y N -11.170 109.113 120.300 -0.029 0.000 2.588 279 Y HA 0.202 nan 4.550 nan 0.000 0.247 279 Y C -0.731 175.156 175.900 -0.023 0.000 1.157 279 Y CA -2.163 55.921 58.100 -0.027 0.000 1.215 279 Y CB 0.253 38.690 38.460 -0.038 0.000 1.245 279 Y HN -0.782 6.811 8.280 -1.145 0.000 0.534 280 E N -0.037 120.104 120.200 -0.099 0.000 3.596 280 E HA 0.091 nan 4.350 nan 0.000 0.188 280 E C 1.362 177.927 176.600 -0.059 0.000 1.232 280 E CA 1.159 57.539 56.400 -0.033 0.000 1.460 280 E CB 1.682 31.366 29.700 -0.028 0.000 1.513 280 E HN -0.640 7.545 8.360 -0.293 0.000 0.530 281 C N 1.148 120.398 119.300 -0.084 0.000 2.429 281 C HA -0.266 nan 4.460 nan 0.000 0.277 281 C C 2.000 176.980 174.990 -0.018 0.000 1.262 281 C CA 5.232 64.230 59.018 -0.033 0.000 1.733 281 C CB -1.123 26.594 27.740 -0.039 0.000 2.010 281 C HN 0.150 8.297 8.230 -0.138 0.000 0.483 282 N N -0.531 118.145 118.700 -0.040 0.000 2.171 282 N HA -0.008 nan 4.740 nan 0.000 0.184 282 N C -1.196 174.306 175.510 -0.014 0.000 1.021 282 N CA 4.489 57.532 53.050 -0.011 0.000 0.854 282 N CB -1.344 37.135 38.487 -0.012 0.000 0.994 282 N HN 0.137 8.469 8.380 -0.079 0.000 0.426 283 P HA -0.245 nan 4.420 nan 0.000 0.215 283 P C 1.316 178.624 177.300 0.014 0.000 1.153 283 P CA 3.089 66.146 63.100 -0.072 0.000 0.853 283 P CB -0.130 31.497 31.700 -0.123 0.000 0.788 284 M N -3.331 116.274 119.600 0.010 0.000 2.132 284 M HA -0.250 nan 4.480 nan 0.000 0.263 284 M C 2.100 178.443 176.300 0.071 0.000 1.065 284 M CA 1.473 56.792 55.300 0.031 0.000 1.122 284 M CB -1.319 31.271 32.600 -0.017 0.000 1.365 284 M HN -0.438 7.843 8.290 -0.015 0.000 0.411 285 A N -0.085 122.778 122.820 0.072 0.000 1.902 285 A HA -0.304 nan 4.320 nan 0.000 0.217 285 A C 1.825 179.484 177.584 0.125 0.000 1.181 285 A CA 3.231 55.319 52.037 0.085 0.000 0.623 285 A CB -1.063 17.981 19.000 0.073 0.000 0.818 285 A HN 0.296 8.408 8.150 0.052 0.069 0.443 286 Y N -1.007 119.292 120.300 -0.003 0.000 2.200 286 Y HA -0.451 nan 4.550 nan 0.000 0.290 286 Y C 2.006 177.908 175.900 0.003 0.000 1.137 286 Y CA 4.382 62.480 58.100 -0.003 0.000 1.163 286 Y CB 0.453 38.898 38.460 -0.024 0.000 0.988 286 Y HN 0.008 8.412 8.280 0.206 0.000 0.518 287 V N 0.408 120.454 119.914 0.220 0.000 2.295 287 V HA -0.559 nan 4.120 nan 0.000 0.246 287 V C 2.227 178.350 176.094 0.050 0.000 1.049 287 V CA 4.658 67.032 62.300 0.124 0.000 1.024 287 V CB -0.811 31.112 31.823 0.166 0.000 0.648 287 V HN 0.095 8.419 8.190 0.223 0.000 0.447 288 M N -1.970 117.667 119.600 0.061 0.000 2.073 288 M HA -0.503 nan 4.480 nan 0.000 0.258 288 M C 2.567 178.864 176.300 -0.006 0.000 1.070 288 M CA 3.197 58.519 55.300 0.037 0.000 1.103 288 M CB -1.064 31.567 32.600 0.051 0.000 1.321 288 M HN 0.261 8.602 8.290 0.085 0.000 0.405 289 E N -0.393 119.788 120.200 -0.032 0.000 2.110 289 E HA -0.320 nan 4.350 nan 0.000 0.193 289 E C 2.951 179.479 176.600 -0.120 0.000 0.988 289 E CA 3.093 59.454 56.400 -0.065 0.000 0.804 289 E CB -0.150 29.512 29.700 -0.064 0.000 0.745 289 E HN 0.016 8.369 8.360 -0.011 0.000 0.458 290 K N -2.384 117.892 120.400 -0.207 0.000 2.442 290 K HA -0.155 nan 4.320 nan 0.000 0.198 290 K C 0.583 177.124 176.600 -0.099 0.000 1.042 290 K CA 1.233 57.396 56.287 -0.207 0.000 0.958 290 K CB -0.449 31.857 32.500 -0.323 0.000 0.766 290 K HN -0.291 7.807 8.250 -0.253 0.000 0.474 291 A N -4.614 118.169 122.820 -0.063 0.000 2.348 291 A HA 0.280 nan 4.320 nan 0.000 0.224 291 A C -0.475 177.093 177.584 -0.025 0.000 1.227 291 A CA -0.610 51.407 52.037 -0.032 0.000 0.885 291 A CB 0.431 19.424 19.000 -0.011 0.000 0.933 291 A HN -0.588 7.365 8.150 -0.063 0.160 0.506 292 G N -3.238 105.544 108.800 -0.030 0.000 2.142 292 G HA2 -0.309 nan 3.960 nan 0.000 0.225 292 G HA3 -0.309 nan 3.960 nan 0.000 0.225 292 G C -0.488 174.408 174.900 -0.006 0.000 1.015 292 G CA -0.219 44.869 45.100 -0.019 0.000 0.716 292 G HN -0.148 7.925 8.290 -0.046 0.190 0.508 293 G N -1.188 107.611 108.800 -0.001 0.000 2.667 293 G HA2 0.715 nan 3.960 nan 0.000 0.310 293 G HA3 0.715 nan 3.960 nan 0.000 0.310 293 G C -2.148 172.760 174.900 0.013 0.000 1.259 293 G CA -1.324 43.785 45.100 0.015 0.000 1.019 293 G HN -0.214 7.976 8.290 -0.010 0.093 0.496 294 L N -1.678 119.558 121.223 0.022 0.000 2.323 294 L HA 0.386 nan 4.340 nan 0.000 0.265 294 L C -2.182 174.702 176.870 0.023 0.000 1.012 294 L CA -0.872 53.977 54.840 0.015 0.000 0.820 294 L CB 4.348 46.410 42.059 0.006 0.000 1.334 294 L HN -0.462 7.787 8.230 0.032 0.000 0.427 295 A N -0.867 121.964 122.820 0.018 0.000 2.375 295 A HA 0.705 nan 4.320 nan 0.000 0.295 295 A C -2.067 175.517 177.584 -0.000 0.000 1.066 295 A CA -0.746 51.306 52.037 0.024 0.000 0.722 295 A CB 2.588 21.615 19.000 0.045 0.000 1.206 295 A HN -0.046 8.266 8.150 0.013 -0.154 0.435 296 T N 4.463 119.002 114.554 -0.025 0.000 2.865 296 T HA 0.671 nan 4.350 nan 0.000 0.294 296 T C -0.269 174.379 174.700 -0.087 0.000 1.119 296 T CA -1.659 60.403 62.100 -0.063 0.000 1.007 296 T CB 3.315 72.127 68.868 -0.093 0.000 1.225 296 T HN 0.625 8.853 8.240 -0.020 0.000 0.515 297 T N -0.573 113.910 114.554 -0.119 0.000 3.037 297 T HA 0.447 nan 4.350 nan 0.000 0.251 297 T C 0.891 175.428 174.700 -0.272 0.000 1.079 297 T CA -0.538 61.481 62.100 -0.135 0.000 1.067 297 T CB 1.116 69.926 68.868 -0.096 0.000 0.948 297 T HN 0.561 8.733 8.240 -0.113 0.000 0.496 298 G N 1.135 109.699 108.800 -0.393 0.000 2.481 298 G HA2 -0.235 nan 3.960 nan 0.000 0.200 298 G HA3 -0.235 nan 3.960 nan 0.000 0.200 298 G C -0.235 174.325 174.900 -0.565 0.000 1.012 298 G CA 0.494 45.096 45.100 -0.831 0.000 0.676 298 G HN -0.523 7.542 8.290 -0.284 0.055 0.488 299 K N -0.103 120.117 120.400 -0.299 0.000 2.240 299 K HA 0.067 nan 4.320 nan 0.000 0.202 299 K C -0.123 176.414 176.600 -0.105 0.000 1.053 299 K CA 1.101 57.293 56.287 -0.157 0.000 0.973 299 K CB 1.549 33.993 32.500 -0.094 0.000 0.924 299 K HN -0.374 7.651 8.250 -0.262 0.067 0.477 300 E N -2.060 118.083 120.200 -0.095 0.000 2.433 300 E HA 0.261 nan 4.350 nan 0.000 0.273 300 E C -2.546 174.021 176.600 -0.054 0.000 0.950 300 E CA -2.081 54.284 56.400 -0.059 0.000 0.796 300 E CB 3.339 33.017 29.700 -0.037 0.000 1.330 300 E HN -0.593 7.700 8.360 -0.111 0.000 0.455 301 A N -0.954 121.847 122.820 -0.031 0.000 2.488 301 A HA 0.056 nan 4.320 nan 0.000 0.249 301 A C 1.409 178.988 177.584 -0.008 0.000 1.083 301 A CA 0.238 52.265 52.037 -0.017 0.000 0.768 301 A CB 0.380 19.380 19.000 -0.001 0.000 1.017 301 A HN 0.427 8.562 8.150 -0.024 0.000 0.496 302 V N 4.981 124.894 119.914 -0.002 0.000 2.392 302 V HA -0.383 nan 4.120 nan 0.000 0.249 302 V C 1.761 177.870 176.094 0.024 0.000 1.059 302 V CA 3.974 66.278 62.300 0.006 0.000 1.051 302 V CB -0.560 31.272 31.823 0.014 0.000 0.658 302 V HN 0.351 8.421 8.190 -0.003 0.118 0.455 303 L N -3.711 117.537 121.223 0.042 0.000 2.549 303 L HA -0.296 nan 4.340 nan 0.000 0.229 303 L C 0.462 177.368 176.870 0.059 0.000 1.158 303 L CA 2.085 56.966 54.840 0.068 0.000 0.842 303 L CB -1.087 41.028 42.059 0.092 0.000 0.952 303 L HN -0.123 8.109 8.230 0.037 0.020 0.452 304 D N -2.997 117.423 120.400 0.034 0.000 2.433 304 D HA 0.091 nan 4.640 nan 0.000 0.211 304 D C -0.107 176.200 176.300 0.013 0.000 1.114 304 D CA 0.317 54.331 54.000 0.025 0.000 0.837 304 D CB 1.241 42.051 40.800 0.017 0.000 0.984 304 D HN -0.533 7.680 8.370 0.023 0.170 0.505 305 I N 1.524 122.099 120.570 0.009 0.000 2.588 305 I HA -0.189 nan 4.170 nan 0.000 0.283 305 I C -0.953 175.163 176.117 -0.002 0.000 1.119 305 I CA 0.716 62.015 61.300 -0.002 0.000 1.419 305 I CB 0.682 38.677 38.000 -0.008 0.000 1.394 305 I HN -0.775 7.443 8.210 0.014 0.000 0.562 306 V N 6.462 126.371 119.914 -0.009 0.000 2.406 306 V HA 0.139 nan 4.120 nan 0.000 0.272 306 V C -1.653 174.428 176.094 -0.022 0.000 1.043 306 V CA -3.270 59.020 62.300 -0.016 0.000 0.915 306 V CB 0.195 32.008 31.823 -0.018 0.000 0.988 306 V HN 0.155 8.339 8.190 -0.010 0.000 0.466 307 P HA 0.144 nan 4.420 nan 0.000 0.271 307 P C -1.140 176.140 177.300 -0.033 0.000 1.216 307 P CA 0.015 63.095 63.100 -0.033 0.000 0.771 307 P CB 0.534 32.212 31.700 -0.036 0.000 0.864 308 T N -1.510 113.028 114.554 -0.026 0.000 3.019 308 T HA 0.137 nan 4.350 nan 0.000 0.247 308 T C -0.191 174.501 174.700 -0.013 0.000 0.992 308 T CA -0.452 61.637 62.100 -0.019 0.000 1.036 308 T CB 1.496 70.357 68.868 -0.011 0.000 1.063 308 T HN 0.666 9.258 8.240 -0.027 -0.369 0.476 309 D N 1.105 121.498 120.400 -0.013 0.000 2.481 309 D HA 0.335 nan 4.640 nan 0.000 0.244 309 D C 1.210 177.488 176.300 -0.037 0.000 1.057 309 D CA -1.660 52.339 54.000 -0.002 0.000 0.848 309 D CB 2.618 43.435 40.800 0.027 0.000 1.388 309 D HN -0.807 7.734 8.370 -0.017 -0.181 0.475 310 I N -0.518 120.013 120.570 -0.064 0.000 2.335 310 I HA -0.236 nan 4.170 nan 0.000 0.251 310 I C -0.296 175.616 176.117 -0.342 0.000 1.129 310 I CA 3.044 64.240 61.300 -0.172 0.000 1.402 310 I CB 0.006 37.889 38.000 -0.194 0.000 1.069 310 I HN 0.546 8.741 8.210 -0.025 0.000 0.424 311 H N -2.574 116.550 119.070 0.089 0.000 2.568 311 H HA 0.152 nan 4.556 nan 0.000 0.302 311 H C -0.606 174.728 175.328 0.010 0.000 1.065 311 H CA -1.275 54.834 56.048 0.102 0.000 1.140 311 H CB -1.459 28.370 29.762 0.112 0.000 1.474 311 H HN -0.414 7.951 8.280 -0.049 -0.114 0.545 312 Q N 0.682 120.466 119.800 -0.027 0.000 2.474 312 Q HA -0.172 nan 4.340 nan 0.000 0.256 312 Q C -1.721 174.244 176.000 -0.057 0.000 1.048 312 Q CA 0.395 56.182 55.803 -0.026 0.000 0.922 312 Q CB 0.990 29.703 28.738 -0.041 0.000 1.288 312 Q HN -0.485 7.584 8.270 -0.077 0.155 0.484 313 R N 0.534 121.015 120.500 -0.033 0.000 2.856 313 R HA 0.919 nan 4.340 nan 0.000 0.258 313 R C -1.579 174.700 176.300 -0.035 0.000 1.066 313 R CA -1.636 54.440 56.100 -0.040 0.000 1.045 313 R CB 3.951 34.245 30.300 -0.010 0.000 1.178 313 R HN 0.186 8.447 8.270 -0.013 0.000 0.499 314 A N -1.189 121.615 122.820 -0.028 0.000 2.566 314 A HA 0.458 nan 4.320 nan 0.000 0.297 314 A C -3.506 174.087 177.584 0.015 0.000 1.059 314 A CA -2.095 49.933 52.037 -0.014 0.000 0.691 314 A CB 1.804 20.788 19.000 -0.027 0.000 1.282 314 A HN 0.061 8.192 8.150 -0.031 0.000 0.401 315 P HA 0.284 nan 4.420 nan 0.000 0.275 315 P C -1.815 175.503 177.300 0.030 0.000 1.228 315 P CA -0.390 62.739 63.100 0.048 0.000 0.786 315 P CB 0.549 32.254 31.700 0.007 0.000 0.927 316 I N 2.519 123.129 120.570 0.067 0.000 2.722 316 I HA 0.416 nan 4.170 nan 0.000 0.295 316 I C -2.359 173.784 176.117 0.044 0.000 1.161 316 I CA -1.040 60.296 61.300 0.059 0.000 1.032 316 I CB 4.352 42.417 38.000 0.110 0.000 1.244 316 I HN 0.502 8.781 8.210 0.115 0.000 0.421 317 I N 7.075 127.655 120.570 0.015 0.000 2.534 317 I HA 0.770 nan 4.170 nan 0.000 0.288 317 I C -2.192 173.957 176.117 0.054 0.000 1.077 317 I CA -0.845 60.454 61.300 -0.002 0.000 1.051 317 I CB 2.822 40.766 38.000 -0.093 0.000 1.234 317 I HN 0.602 8.814 8.210 0.004 0.000 0.425 318 L N 2.185 123.487 121.223 0.131 0.000 2.403 318 L HA 0.985 nan 4.340 nan 0.000 0.253 318 L C -1.509 175.450 176.870 0.148 0.000 1.045 318 L CA -1.763 53.155 54.840 0.129 0.000 0.845 318 L CB 3.259 45.413 42.059 0.159 0.000 1.447 318 L HN 0.586 8.925 8.230 0.182 0.000 0.411 319 G N -2.639 106.229 108.800 0.113 0.000 2.302 319 G HA2 -0.078 nan 3.960 nan 0.000 0.264 319 G HA3 -0.078 nan 3.960 nan 0.000 0.264 319 G C -1.953 172.998 174.900 0.085 0.000 1.335 319 G CA 0.213 45.385 45.100 0.120 0.000 0.982 319 G HN -0.475 7.866 8.290 0.086 0.000 0.473 320 S N 2.102 117.859 115.700 0.095 0.000 2.549 320 S HA 0.278 nan 4.470 nan 0.000 0.279 320 S C -0.627 174.015 174.600 0.069 0.000 1.321 320 S CA -1.648 56.594 58.200 0.070 0.000 1.054 320 S CB 0.000 63.245 63.200 0.075 0.000 0.899 320 S HN 0.132 8.517 8.310 0.124 0.000 0.497 321 P HA -0.224 nan 4.420 nan 0.000 0.215 321 P C 1.358 178.688 177.300 0.051 0.000 1.157 321 P CA 2.806 65.929 63.100 0.038 0.000 0.874 321 P CB 0.217 31.932 31.700 0.024 0.000 0.790 322 E N -2.302 117.936 120.200 0.063 0.000 2.204 322 E HA -0.323 nan 4.350 nan 0.000 0.194 322 E C 2.630 179.299 176.600 0.116 0.000 0.989 322 E CA 3.121 59.568 56.400 0.079 0.000 0.824 322 E CB -0.531 29.217 29.700 0.081 0.000 0.756 322 E HN -0.323 8.071 8.360 0.057 0.000 0.477 323 D N 0.356 120.845 120.400 0.148 0.000 2.162 323 D HA -0.092 nan 4.640 nan 0.000 0.203 323 D C 2.307 178.673 176.300 0.110 0.000 0.967 323 D CA 3.427 57.559 54.000 0.221 0.000 0.840 323 D CB 0.261 41.246 40.800 0.309 0.000 0.972 323 D HN -0.452 7.855 8.370 0.129 0.141 0.482 324 V N 1.076 121.022 119.914 0.053 0.000 2.261 324 V HA -0.448 nan 4.120 nan 0.000 0.246 324 V C 2.162 178.244 176.094 -0.020 0.000 1.047 324 V CA 5.017 67.306 62.300 -0.019 0.000 1.015 324 V CB -0.706 31.117 31.823 0.001 0.000 0.642 324 V HN 0.303 8.538 8.190 0.076 0.000 0.446 325 T N 1.290 115.857 114.554 0.021 0.000 2.737 325 T HA -0.428 nan 4.350 nan 0.000 0.269 325 T C 1.488 176.218 174.700 0.049 0.000 1.040 325 T CA 5.000 67.118 62.100 0.029 0.000 1.142 325 T CB -0.671 68.219 68.868 0.037 0.000 0.861 325 T HN 0.123 8.383 8.240 0.033 0.000 0.456 326 E N 1.732 121.983 120.200 0.084 0.000 2.051 326 E HA -0.323 nan 4.350 nan 0.000 0.192 326 E C 1.964 178.635 176.600 0.119 0.000 0.991 326 E CA 3.004 59.484 56.400 0.133 0.000 0.799 326 E CB -0.024 29.813 29.700 0.228 0.000 0.748 326 E HN -0.362 7.971 8.360 0.097 0.085 0.449 327 L N -0.211 120.994 121.223 -0.031 0.000 2.141 327 L HA -0.264 nan 4.340 nan 0.000 0.209 327 L C 1.751 178.660 176.870 0.065 0.000 1.094 327 L CA 2.870 57.613 54.840 -0.162 0.000 0.763 327 L CB -0.125 41.595 42.059 -0.566 0.000 0.908 327 L HN -0.326 7.853 8.230 -0.085 0.000 0.437 328 L N -1.572 119.683 121.223 0.052 0.000 2.046 328 L HA -0.535 nan 4.340 nan 0.000 0.208 328 L C 2.030 178.975 176.870 0.125 0.000 1.077 328 L CA 3.557 58.455 54.840 0.095 0.000 0.747 328 L CB -0.690 41.383 42.059 0.023 0.000 0.896 328 L HN 0.171 8.313 8.230 0.002 0.090 0.432 329 E N -0.554 119.700 120.200 0.090 0.000 2.153 329 E HA -0.361 nan 4.350 nan 0.000 0.194 329 E C 2.745 179.407 176.600 0.103 0.000 0.988 329 E CA 3.249 59.699 56.400 0.083 0.000 0.811 329 E CB -0.298 29.440 29.700 0.064 0.000 0.746 329 E HN -0.180 8.225 8.360 0.076 0.000 0.466 330 I N -0.762 119.878 120.570 0.117 0.000 2.353 330 I HA -0.399 nan 4.170 nan 0.000 0.248 330 I C 1.693 177.894 176.117 0.141 0.000 1.119 330 I CA 3.650 65.027 61.300 0.128 0.000 1.417 330 I CB -0.055 37.983 38.000 0.064 0.000 1.078 330 I HN -0.633 7.539 8.210 0.111 0.104 0.421 331 Y N -0.539 119.792 120.300 0.052 0.000 2.220 331 Y HA -0.341 nan 4.550 nan 0.000 0.291 331 Y C 2.390 178.331 175.900 0.068 0.000 1.129 331 Y CA 4.255 62.383 58.100 0.046 0.000 1.161 331 Y CB 0.028 38.478 38.460 -0.017 0.000 0.997 331 Y HN -0.376 7.962 8.280 0.279 0.109 0.522 332 Q N -0.457 119.463 119.800 0.200 0.000 2.050 332 Q HA -0.360 nan 4.340 nan 0.000 0.202 332 Q C 2.109 178.151 176.000 0.071 0.000 0.980 332 Q CA 3.674 59.545 55.803 0.113 0.000 0.840 332 Q CB 0.103 28.885 28.738 0.073 0.000 0.898 332 Q HN 0.441 8.724 8.270 0.196 0.105 0.424 333 K N -3.041 117.387 120.400 0.047 0.000 2.589 333 K HA -0.170 nan 4.320 nan 0.000 0.192 333 K C 0.557 177.046 176.600 -0.185 0.000 1.029 333 K CA 1.662 57.917 56.287 -0.052 0.000 1.031 333 K CB -0.540 31.920 32.500 -0.067 0.000 0.821 333 K HN -0.366 7.929 8.250 0.075 0.000 0.502 334 H N -2.419 116.644 119.070 -0.013 0.000 2.784 334 H HA 0.151 nan 4.556 nan 0.000 0.273 334 H C -1.157 174.168 175.328 -0.004 0.000 1.112 334 H CA -0.080 55.947 56.048 -0.035 0.000 1.162 334 H CB 1.359 31.055 29.762 -0.109 0.000 1.586 334 H HN -0.217 7.930 8.280 0.130 0.211 0.548 335 A N 0.000 122.868 122.820 0.080 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.080 52.037 0.071 0.000 0.836 335 A CB 0.000 19.053 19.000 0.089 0.000 0.831 335 A HN 0.000 8.125 8.150 0.053 0.056 0.486