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 1l8k_1_A DATA FIRST_RESID 5 DATA SEQUENCE IEREFEELDT QRRWQPLYLE IRNESHDYPH RVAKFPENRN RNRYRDVSPY DATA SEQUENCE DHSRVKLQNA ENDYINASLV DIEEAQRSYI LTQGPLPNTC CHFWLMVWQQ DATA SEQUENCE KTKAVVMLNR IVEKESVKCA QYWPTDDQEM LFKETGFSVK LLSEDVKSYY DATA SEQUENCE TVHLLQLENI NSGETRTISH FHYTTWPDFG VPESPASFLN FLFKVRESGS DATA SEQUENCE LNPDHGPAVI HCSAGIGRSG TFSLVDTCLV LMEKGDDINI KQVLLNMRKY DATA SEQUENCE RMGLIQTPDQ LRFSYMAIIE GAK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.192 176.117 0.125 0.000 1.063 5 I CA 0.000 61.346 61.300 0.076 0.000 1.566 5 I CB 0.000 38.043 38.000 0.072 0.000 1.214 6 E N 3.909 124.177 120.200 0.114 0.000 2.442 6 E HA 0.005 4.355 4.350 0.000 0.000 0.195 6 E C 1.452 178.178 176.600 0.209 0.000 1.030 6 E CA 0.176 56.676 56.400 0.167 0.000 0.869 6 E CB 0.299 30.053 29.700 0.091 0.000 0.857 6 E HN 0.432 nan 8.360 nan 0.000 0.505 7 R N 1.737 122.317 120.500 0.134 0.000 2.189 7 R HA -0.075 4.265 4.340 0.000 0.000 0.223 7 R C 1.943 178.299 176.300 0.094 0.000 1.092 7 R CA 1.370 57.531 56.100 0.101 0.000 0.989 7 R CB -0.219 30.117 30.300 0.061 0.000 0.876 7 R HN 0.399 nan 8.270 nan 0.000 0.457 8 E N -1.255 119.022 120.200 0.128 0.000 2.072 8 E HA -0.200 4.150 4.350 0.000 0.000 0.191 8 E C 1.441 178.075 176.600 0.057 0.000 0.985 8 E CA 1.021 57.478 56.400 0.095 0.000 0.801 8 E CB -0.162 29.645 29.700 0.177 0.000 0.750 8 E HN 0.327 nan 8.360 nan 0.000 0.452 9 F N 1.967 121.944 119.950 0.045 0.000 2.051 9 F HA -0.152 4.375 4.527 0.000 0.000 0.296 9 F C 2.012 177.813 175.800 0.002 0.000 1.122 9 F CA 1.938 59.963 58.000 0.041 0.000 1.201 9 F CB -0.160 38.960 39.000 0.199 0.000 0.978 9 F HN -0.014 nan 8.300 nan 0.000 0.472 10 E N -0.245 120.040 120.200 0.142 0.000 2.160 10 E HA -0.287 4.063 4.350 0.000 0.000 0.195 10 E C 2.118 178.658 176.600 -0.099 0.000 0.991 10 E CA 1.460 57.876 56.400 0.026 0.000 0.810 10 E CB -0.301 29.466 29.700 0.112 0.000 0.742 10 E HN 0.627 nan 8.360 nan 0.000 0.466 11 E N 0.767 120.901 120.200 -0.110 0.000 2.072 11 E HA -0.149 4.201 4.350 0.000 0.000 0.190 11 E C 2.069 178.509 176.600 -0.268 0.000 0.982 11 E CA 0.512 56.825 56.400 -0.145 0.000 0.803 11 E CB 0.067 29.704 29.700 -0.105 0.000 0.755 11 E HN 0.208 nan 8.360 nan 0.000 0.453 12 L N 0.918 121.881 121.223 -0.434 0.000 2.093 12 L HA -0.150 4.190 4.340 0.000 0.000 0.208 12 L C 2.367 178.775 176.870 -0.771 0.000 1.085 12 L CA 1.073 55.468 54.840 -0.743 0.000 0.755 12 L CB -0.289 41.017 42.059 -1.256 0.000 0.904 12 L HN 0.189 nan 8.230 nan 0.000 0.435 13 D N -0.606 119.447 120.400 -0.579 0.000 2.144 13 D HA -0.131 4.510 4.640 0.000 0.000 0.200 13 D C 2.055 178.272 176.300 -0.138 0.000 0.978 13 D CA 1.358 55.211 54.000 -0.245 0.000 0.833 13 D CB 0.168 40.793 40.800 -0.292 0.000 0.961 13 D HN 0.168 nan 8.370 nan 0.000 0.470 14 T N 0.296 114.760 114.554 -0.150 0.000 2.612 14 T HA -0.145 4.205 4.350 0.000 0.000 0.259 14 T C 1.703 176.348 174.700 -0.091 0.000 1.065 14 T CA 1.015 63.062 62.100 -0.088 0.000 1.167 14 T CB -0.400 68.423 68.868 -0.075 0.000 0.863 14 T HN 0.220 nan 8.240 nan 0.000 0.407 15 Q N 0.827 120.551 119.800 -0.127 0.000 2.591 15 Q HA 0.056 4.396 4.340 0.000 0.000 0.219 15 Q C -0.039 175.891 176.000 -0.117 0.000 0.981 15 Q CA 0.057 55.791 55.803 -0.115 0.000 0.945 15 Q CB -0.101 28.558 28.738 -0.131 0.000 0.985 15 Q HN 0.209 nan 8.270 nan 0.000 0.542 16 R N -0.120 120.312 120.500 -0.113 0.000 3.416 16 R HA -0.208 4.132 4.340 0.000 0.000 0.263 16 R C -0.600 175.637 176.300 -0.105 0.000 1.053 16 R CA 0.639 56.706 56.100 -0.054 0.000 0.705 16 R CB -1.994 28.301 30.300 -0.007 0.000 1.124 16 R HN 0.353 nan 8.270 nan 0.000 0.444 17 R N -0.202 120.118 120.500 -0.301 0.000 4.231 17 R HA 0.132 4.473 4.340 0.000 0.000 0.250 17 R C 0.493 176.502 176.300 -0.484 0.000 1.600 17 R CA 0.065 55.964 56.100 -0.336 0.000 1.523 17 R CB 0.012 30.098 30.300 -0.358 0.000 1.422 17 R HN 0.309 nan 8.270 nan 0.000 0.759 18 W N -0.945 120.314 121.300 -0.068 0.000 3.298 18 W HA 0.084 4.744 4.660 0.000 0.000 0.239 18 W C 1.892 178.436 176.519 0.042 0.000 1.082 18 W CA -0.082 57.236 57.345 -0.045 0.000 1.711 18 W CB 0.318 29.732 29.460 -0.076 0.000 0.944 18 W HN 0.274 nan 8.180 nan 0.000 0.712 19 Q N 0.672 120.634 119.800 0.270 0.000 2.124 19 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 19 Q C -0.548 175.557 176.000 0.175 0.000 0.977 19 Q CA 1.784 57.718 55.803 0.218 0.000 0.850 19 Q CB -1.399 27.424 28.738 0.142 0.000 0.901 19 Q HN 0.184 nan 8.270 nan 0.000 0.429 20 P HA -0.166 nan 4.420 nan 0.000 0.217 20 P C 1.422 178.750 177.300 0.046 0.000 1.154 20 P CA 0.982 64.108 63.100 0.044 0.000 0.841 20 P CB 0.018 31.715 31.700 -0.004 0.000 0.788 21 L N -1.369 119.883 121.223 0.049 0.000 2.012 21 L HA -0.210 4.130 4.340 0.000 0.000 0.210 21 L C 2.857 179.814 176.870 0.144 0.000 1.073 21 L CA 1.903 56.779 54.840 0.061 0.000 0.748 21 L CB -0.861 41.208 42.059 0.018 0.000 0.891 21 L HN -0.098 nan 8.230 nan 0.000 0.431 22 Y N -0.301 120.069 120.300 0.117 0.000 2.163 22 Y HA -0.267 4.283 4.550 0.000 0.000 0.288 22 Y C 2.354 178.299 175.900 0.076 0.000 1.136 22 Y CA 1.367 59.542 58.100 0.124 0.000 1.147 22 Y CB -0.321 38.226 38.460 0.146 0.000 0.987 22 Y HN 0.072 nan 8.280 nan 0.000 0.509 23 L N 0.876 122.067 121.223 -0.054 0.000 2.187 23 L HA -0.217 4.123 4.340 0.000 0.000 0.213 23 L C 1.886 178.664 176.870 -0.153 0.000 1.100 23 L CA 2.069 56.827 54.840 -0.136 0.000 0.765 23 L CB -0.883 41.174 42.059 -0.004 0.000 0.904 23 L HN 0.460 nan 8.230 nan 0.000 0.437 24 E N -0.378 119.764 120.200 -0.097 0.000 2.046 24 E HA -0.174 4.176 4.350 0.000 0.000 0.190 24 E C 2.207 178.741 176.600 -0.110 0.000 0.982 24 E CA 0.976 57.328 56.400 -0.079 0.000 0.800 24 E CB -0.071 29.607 29.700 -0.037 0.000 0.756 24 E HN 0.465 nan 8.360 nan 0.000 0.449 25 I N 1.204 121.705 120.570 -0.115 0.000 2.399 25 I HA -0.296 3.875 4.170 0.000 0.000 0.254 25 I C 2.645 178.657 176.117 -0.176 0.000 1.146 25 I CA 1.071 62.306 61.300 -0.107 0.000 1.412 25 I CB -0.278 37.698 38.000 -0.041 0.000 1.076 25 I HN 0.045 nan 8.210 nan 0.000 0.432 26 R N 1.021 121.354 120.500 -0.278 0.000 2.153 26 R HA -0.082 4.258 4.340 0.000 0.000 0.218 26 R C 1.912 178.119 176.300 -0.155 0.000 1.072 26 R CA 1.094 57.045 56.100 -0.248 0.000 0.990 26 R CB 0.039 30.136 30.300 -0.337 0.000 0.889 26 R HN 0.351 nan 8.270 nan 0.000 0.452 27 N N 0.722 119.338 118.700 -0.140 0.000 2.251 27 N HA -0.095 4.646 4.740 0.000 0.000 0.181 27 N C 1.135 176.566 175.510 -0.131 0.000 1.019 27 N CA 1.116 54.100 53.050 -0.110 0.000 0.862 27 N CB -0.002 38.434 38.487 -0.085 0.000 0.992 27 N HN 0.357 nan 8.380 nan 0.000 0.429 28 E N 0.731 120.842 120.200 -0.147 0.000 2.268 28 E HA 0.054 4.404 4.350 0.000 0.000 0.195 28 E C -0.027 176.349 176.600 -0.373 0.000 0.995 28 E CA 0.246 56.527 56.400 -0.198 0.000 0.836 28 E CB 0.111 29.725 29.700 -0.143 0.000 0.763 28 E HN 0.084 nan 8.360 nan 0.000 0.491 29 S N 1.239 116.763 115.700 -0.293 0.000 2.525 29 S HA 0.027 4.497 4.470 0.000 0.000 0.285 29 S C -0.442 173.952 174.600 -0.342 0.000 1.283 29 S CA -0.213 57.795 58.200 -0.321 0.000 1.072 29 S CB 0.075 63.214 63.200 -0.101 0.000 0.867 29 S HN 0.219 nan 8.310 nan 0.000 0.492 30 H N 0.719 119.699 119.070 -0.150 0.000 2.481 30 H HA 0.530 5.087 4.556 0.000 0.000 0.339 30 H C -0.514 174.557 175.328 -0.428 0.000 1.131 30 H CA -1.279 54.576 56.048 -0.323 0.000 1.301 30 H CB 0.367 29.831 29.762 -0.496 0.000 1.476 30 H HN 0.412 nan 8.280 nan 0.000 0.529 31 D N 1.217 121.473 120.400 -0.239 0.000 2.329 31 D HA 0.188 4.828 4.640 0.000 0.000 0.232 31 D C -0.965 175.140 176.300 -0.324 0.000 1.088 31 D CA -0.331 53.581 54.000 -0.146 0.000 0.835 31 D CB 0.272 41.094 40.800 0.037 0.000 1.078 31 D HN 0.346 nan 8.370 nan 0.000 0.495 32 Y N 2.706 122.868 120.300 -0.230 0.000 2.480 32 Y HA 0.482 5.032 4.550 0.000 0.000 0.323 32 Y C -1.729 174.177 175.900 0.010 0.000 1.267 32 Y CA -2.375 55.556 58.100 -0.283 0.000 1.336 32 Y CB 0.215 38.303 38.460 -0.620 0.000 1.361 32 Y HN 0.333 nan 8.280 nan 0.000 0.518 33 P HA 0.195 nan 4.420 nan 0.000 0.278 33 P C -0.947 176.508 177.300 0.258 0.000 1.238 33 P CA -0.065 63.106 63.100 0.118 0.000 0.794 33 P CB 0.440 32.175 31.700 0.057 0.000 0.955 34 H N 1.069 120.234 119.070 0.157 0.000 2.695 34 H HA 0.347 4.903 4.556 0.000 0.000 0.222 34 H C 0.254 175.546 175.328 -0.060 0.000 1.412 34 H CA -0.418 55.684 56.048 0.090 0.000 1.347 34 H CB -0.028 29.816 29.762 0.137 0.000 1.858 34 H HN 0.224 nan 8.280 nan 0.000 0.519 35 R N 0.051 120.458 120.500 -0.156 0.000 2.062 35 R HA -0.013 4.327 4.340 0.000 0.000 0.229 35 R C 1.942 177.826 176.300 -0.694 0.000 1.128 35 R CA 1.311 57.248 56.100 -0.271 0.000 0.960 35 R CB 0.181 30.397 30.300 -0.139 0.000 0.855 35 R HN 0.126 nan 8.270 nan 0.000 0.432 36 V N 1.395 120.814 119.914 -0.825 0.000 2.380 36 V HA -0.290 3.830 4.120 0.000 0.000 0.251 36 V C 2.438 177.882 176.094 -1.083 0.000 1.063 36 V CA 2.000 63.493 62.300 -1.344 0.000 1.055 36 V CB -0.870 30.599 31.823 -0.589 0.000 0.657 36 V HN 0.430 nan 8.190 nan 0.000 0.455 37 A N -0.268 122.159 122.820 -0.654 0.000 1.948 37 A HA -0.222 4.098 4.320 0.000 0.000 0.220 37 A C 2.175 179.529 177.584 -0.383 0.000 1.177 37 A CA 1.751 53.447 52.037 -0.569 0.000 0.636 37 A CB -0.360 18.589 19.000 -0.084 0.000 0.815 37 A HN 0.449 nan 8.150 nan 0.000 0.449 38 K N -0.661 119.583 120.400 -0.261 0.000 2.459 38 K HA 0.113 4.433 4.320 0.000 0.000 0.193 38 K C -0.351 176.267 176.600 0.030 0.000 1.030 38 K CA -0.228 56.012 56.287 -0.080 0.000 1.026 38 K CB -0.350 32.149 32.500 -0.002 0.000 0.809 38 K HN 0.405 nan 8.250 nan 0.000 0.504 39 F N 2.145 122.025 119.950 -0.117 0.000 2.629 39 F HA 0.029 4.556 4.527 0.000 0.000 0.377 39 F C -1.030 174.732 175.800 -0.064 0.000 1.101 39 F CA -2.209 55.740 58.000 -0.085 0.000 1.301 39 F CB -0.383 38.557 39.000 -0.100 0.000 1.062 39 F HN -0.090 nan 8.300 nan 0.000 0.583 40 P HA -0.239 nan 4.420 nan 0.000 0.216 40 P C 1.585 178.931 177.300 0.076 0.000 1.157 40 P CA 2.198 65.347 63.100 0.081 0.000 0.880 40 P CB -0.048 31.679 31.700 0.045 0.000 0.791 41 E N -0.713 119.536 120.200 0.081 0.000 2.209 41 E HA -0.214 4.136 4.350 0.000 0.000 0.196 41 E C 0.880 177.540 176.600 0.100 0.000 0.993 41 E CA 1.320 57.767 56.400 0.079 0.000 0.819 41 E CB -1.042 28.701 29.700 0.071 0.000 0.745 41 E HN 0.258 nan 8.360 nan 0.000 0.477 42 N N 0.986 119.743 118.700 0.094 0.000 2.336 42 N HA 0.005 4.745 4.740 0.000 0.000 0.189 42 N C 1.499 177.052 175.510 0.072 0.000 1.113 42 N CA 0.196 53.289 53.050 0.072 0.000 0.858 42 N CB -0.084 38.285 38.487 -0.196 0.000 0.970 42 N HN 0.306 nan 8.380 nan 0.000 0.471 43 R N 1.942 122.480 120.500 0.063 0.000 2.080 43 R HA -0.092 4.248 4.340 0.000 0.000 0.236 43 R C 1.066 177.405 176.300 0.066 0.000 1.137 43 R CA 1.692 57.826 56.100 0.056 0.000 0.943 43 R CB -0.067 30.263 30.300 0.050 0.000 0.846 43 R HN 0.251 nan 8.270 nan 0.000 0.431 44 N N 0.304 119.046 118.700 0.070 0.000 2.434 44 N HA -0.085 4.656 4.740 0.000 0.000 0.196 44 N C 0.543 176.097 175.510 0.073 0.000 1.183 44 N CA 0.438 53.522 53.050 0.057 0.000 0.849 44 N CB 0.002 38.519 38.487 0.049 0.000 0.992 44 N HN 0.322 nan 8.380 nan 0.000 0.460 45 R N -0.410 120.167 120.500 0.129 0.000 2.362 45 R HA 0.212 4.552 4.340 0.000 0.000 0.227 45 R C -0.433 175.941 176.300 0.124 0.000 0.905 45 R CA -0.039 56.157 56.100 0.160 0.000 1.067 45 R CB 0.140 30.618 30.300 0.296 0.000 1.078 45 R HN 0.305 nan 8.270 nan 0.000 0.516 46 N N 0.352 119.109 118.700 0.096 0.000 2.342 46 N HA 0.189 4.929 4.740 0.000 0.000 0.293 46 N C 0.267 175.732 175.510 -0.074 0.000 1.026 46 N CA -0.508 52.569 53.050 0.044 0.000 0.857 46 N CB 2.119 40.664 38.487 0.097 0.000 1.256 46 N HN -0.085 nan 8.380 nan 0.000 0.484 47 R N 1.708 122.083 120.500 -0.207 0.000 2.075 47 R HA 0.042 4.382 4.340 0.000 0.000 0.226 47 R C -0.443 175.509 176.300 -0.580 0.000 1.114 47 R CA 1.237 57.053 56.100 -0.473 0.000 0.972 47 R CB 0.182 30.044 30.300 -0.729 0.000 0.869 47 R HN 0.539 nan 8.270 nan 0.000 0.437 48 Y N -0.370 119.933 120.300 0.004 0.000 2.376 48 Y HA 0.325 4.875 4.550 0.000 0.000 0.340 48 Y C 0.748 176.651 175.900 0.006 0.000 0.965 48 Y CA -1.191 56.911 58.100 0.003 0.000 1.078 48 Y CB 1.536 39.991 38.460 -0.008 0.000 1.193 48 Y HN -0.123 nan 8.280 nan 0.000 0.452 49 R N 0.794 121.390 120.500 0.160 0.000 2.152 49 R HA -0.146 4.194 4.340 0.000 0.000 0.232 49 R C 0.273 176.623 176.300 0.083 0.000 1.117 49 R CA 1.984 58.142 56.100 0.098 0.000 0.981 49 R CB 0.100 30.450 30.300 0.082 0.000 0.870 49 R HN 0.804 nan 8.270 nan 0.000 0.451 50 D N -0.748 119.710 120.400 0.096 0.000 2.349 50 D HA 0.048 4.688 4.640 0.000 0.000 0.215 50 D C -0.704 175.598 176.300 0.003 0.000 1.016 50 D CA 0.377 54.401 54.000 0.040 0.000 0.870 50 D CB 0.629 41.441 40.800 0.020 0.000 0.917 50 D HN -0.061 nan 8.370 nan 0.000 0.524 51 V N 0.634 120.576 119.914 0.047 0.000 2.350 51 V HA 0.490 4.610 4.120 0.000 0.000 0.285 51 V C -0.281 175.796 176.094 -0.029 0.000 1.014 51 V CA -0.555 61.746 62.300 0.001 0.000 0.831 51 V CB 1.645 33.518 31.823 0.084 0.000 1.000 51 V HN -0.116 nan 8.190 nan 0.000 0.433 52 S N 6.311 121.921 115.700 -0.150 0.000 2.549 52 S HA 0.676 5.146 4.470 0.000 0.000 0.280 52 S C -2.879 171.594 174.600 -0.212 0.000 1.109 52 S CA -1.021 57.098 58.200 -0.136 0.000 0.905 52 S CB 2.913 65.993 63.200 -0.199 0.000 1.081 52 S HN 0.609 nan 8.310 nan 0.000 0.477 53 P HA 0.317 nan 4.420 nan 0.000 0.281 53 P C -1.353 175.938 177.300 -0.014 0.000 1.249 53 P CA -0.430 62.606 63.100 -0.106 0.000 0.810 53 P CB 0.343 32.044 31.700 0.001 0.000 1.008 54 Y N 0.705 121.017 120.300 0.021 0.000 2.359 54 Y HA 0.014 4.564 4.550 0.000 0.000 0.330 54 Y C 1.942 177.819 175.900 -0.038 0.000 1.143 54 Y CA 0.196 58.322 58.100 0.043 0.000 1.318 54 Y CB -0.273 38.151 38.460 -0.060 0.000 1.234 54 Y HN 0.371 nan 8.280 nan 0.000 0.522 55 D N 0.538 121.076 120.400 0.229 0.000 2.190 55 D HA -0.226 4.414 4.640 0.000 0.000 0.200 55 D C 1.909 178.263 176.300 0.090 0.000 0.992 55 D CA 1.763 55.835 54.000 0.121 0.000 0.854 55 D CB -0.147 40.712 40.800 0.100 0.000 0.936 55 D HN 0.804 nan 8.370 nan 0.000 0.462 56 H N -0.364 118.759 119.070 0.088 0.000 2.529 56 H HA 0.113 4.669 4.556 0.000 0.000 0.277 56 H C 1.077 176.443 175.328 0.064 0.000 0.999 56 H CA 1.352 57.415 56.048 0.026 0.000 1.256 56 H CB 0.238 29.945 29.762 -0.091 0.000 1.402 56 H HN 0.116 nan 8.280 nan 0.000 0.566 57 S N 0.317 115.795 115.700 -0.369 0.000 2.733 57 S HA 0.123 4.593 4.470 0.000 0.000 0.247 57 S C 0.852 175.426 174.600 -0.043 0.000 1.043 57 S CA -0.817 57.301 58.200 -0.136 0.000 1.066 57 S CB 0.303 63.431 63.200 -0.120 0.000 1.045 57 S HN 0.498 nan 8.310 nan 0.000 0.586 58 R N 1.240 121.720 120.500 -0.032 0.000 2.679 58 R HA 0.448 4.788 4.340 0.000 0.000 0.268 58 R C -0.694 175.598 176.300 -0.013 0.000 1.044 58 R CA -0.453 55.643 56.100 -0.006 0.000 1.105 58 R CB 0.172 30.504 30.300 0.053 0.000 0.989 58 R HN 0.033 nan 8.270 nan 0.000 0.447 59 V N 3.256 123.141 119.914 -0.048 0.000 2.461 59 V HA 0.147 4.267 4.120 0.000 0.000 0.275 59 V C 0.316 176.376 176.094 -0.056 0.000 1.047 59 V CA -0.352 61.914 62.300 -0.057 0.000 0.955 59 V CB 1.004 32.772 31.823 -0.092 0.000 0.988 59 V HN 0.714 nan 8.190 nan 0.000 0.471 60 K N 5.103 125.488 120.400 -0.025 0.000 2.156 60 K HA 0.568 4.888 4.320 0.000 0.000 0.271 60 K C -0.865 175.724 176.600 -0.018 0.000 0.995 60 K CA -0.569 55.713 56.287 -0.008 0.000 0.890 60 K CB 1.562 34.075 32.500 0.022 0.000 1.073 60 K HN 0.506 nan 8.250 nan 0.000 0.454 61 L N 4.104 125.312 121.223 -0.025 0.000 2.283 61 L HA 0.138 4.478 4.340 0.000 0.000 0.287 61 L C 0.188 177.070 176.870 0.019 0.000 1.073 61 L CA -0.361 54.469 54.840 -0.016 0.000 0.822 61 L CB 0.484 42.508 42.059 -0.058 0.000 1.186 61 L HN 0.457 nan 8.230 nan 0.000 0.436 62 Q N 3.083 122.908 119.800 0.042 0.000 2.332 62 Q HA 0.118 4.458 4.340 0.000 0.000 0.263 62 Q C 0.285 176.323 176.000 0.062 0.000 0.979 62 Q CA -0.062 55.773 55.803 0.054 0.000 0.885 62 Q CB 0.404 29.179 28.738 0.062 0.000 1.218 62 Q HN 0.584 nan 8.270 nan 0.000 0.405 63 N N -0.877 117.855 118.700 0.053 0.000 2.800 63 N HA -0.242 4.499 4.740 0.000 0.000 0.250 63 N C -0.908 174.631 175.510 0.047 0.000 1.078 63 N CA 0.113 53.194 53.050 0.050 0.000 0.804 63 N CB -0.683 37.838 38.487 0.057 0.000 1.135 63 N HN 0.633 nan 8.380 nan 0.000 0.565 64 A N 0.273 123.118 122.820 0.042 0.000 2.293 64 A HA 0.360 4.681 4.320 0.000 0.000 0.302 64 A C 1.280 178.883 177.584 0.030 0.000 1.119 64 A CA -0.464 51.593 52.037 0.033 0.000 0.823 64 A CB 0.817 19.823 19.000 0.010 0.000 1.097 64 A HN 0.137 nan 8.150 nan 0.000 0.491 65 E N 0.605 120.823 120.200 0.031 0.000 2.048 65 E HA -0.189 4.161 4.350 0.000 0.000 0.202 65 E C 0.117 176.738 176.600 0.035 0.000 1.021 65 E CA 1.339 57.759 56.400 0.033 0.000 0.825 65 E CB 0.031 29.753 29.700 0.038 0.000 0.756 65 E HN 0.628 nan 8.360 nan 0.000 0.454 66 N N 1.212 119.927 118.700 0.025 0.000 2.443 66 N HA -0.009 4.731 4.740 0.000 0.000 0.269 66 N C -0.865 174.651 175.510 0.010 0.000 0.985 66 N CA -0.262 52.812 53.050 0.040 0.000 0.921 66 N CB 1.199 39.713 38.487 0.045 0.000 1.195 66 N HN -0.119 nan 8.380 nan 0.000 0.492 67 D N 2.237 122.670 120.400 0.055 0.000 2.336 67 D HA -0.039 4.601 4.640 0.000 0.000 0.228 67 D C -0.295 176.038 176.300 0.055 0.000 1.120 67 D CA -0.143 53.877 54.000 0.034 0.000 0.839 67 D CB -0.651 40.181 40.800 0.053 0.000 0.932 67 D HN 0.385 nan 8.370 nan 0.000 0.509 68 Y N 0.943 121.208 120.300 -0.058 0.000 2.320 68 Y HA 0.519 5.069 4.550 0.000 0.000 0.334 68 Y C -0.808 175.046 175.900 -0.078 0.000 1.055 68 Y CA -1.321 56.747 58.100 -0.052 0.000 1.143 68 Y CB 0.757 39.206 38.460 -0.019 0.000 1.193 68 Y HN 0.030 nan 8.280 nan 0.000 0.477 69 I N 6.272 126.257 120.570 -0.976 0.000 2.692 69 I HA 0.260 4.430 4.170 0.000 0.000 0.293 69 I C -1.274 174.237 176.117 -1.010 0.000 1.200 69 I CA -0.806 60.010 61.300 -0.807 0.000 1.036 69 I CB 1.574 39.363 38.000 -0.352 0.000 1.258 69 I HN 0.664 nan 8.210 nan 0.000 0.421 70 N N 6.529 124.787 118.700 -0.736 0.000 2.605 70 N HA 0.383 5.123 4.740 0.000 0.000 0.282 70 N C -1.053 174.320 175.510 -0.227 0.000 1.206 70 N CA 0.371 53.196 53.050 -0.375 0.000 1.074 70 N CB 0.144 38.548 38.487 -0.139 0.000 1.434 70 N HN 0.662 nan 8.380 nan 0.000 0.506 71 A N 1.456 124.151 122.820 -0.209 0.000 2.572 71 A HA 0.686 5.006 4.320 0.000 0.000 0.295 71 A C -0.946 176.582 177.584 -0.093 0.000 1.072 71 A CA -0.623 51.332 52.037 -0.136 0.000 0.691 71 A CB 1.357 20.263 19.000 -0.157 0.000 1.291 71 A HN 0.343 nan 8.150 nan 0.000 0.404 72 S N 0.281 115.947 115.700 -0.057 0.000 2.536 72 S HA 0.628 5.098 4.470 0.000 0.000 0.287 72 S C -1.065 173.530 174.600 -0.009 0.000 1.101 72 S CA -0.509 57.676 58.200 -0.024 0.000 0.950 72 S CB 1.560 64.759 63.200 -0.002 0.000 1.056 72 S HN 1.027 nan 8.310 nan 0.000 0.481 73 L N 3.355 124.573 121.223 -0.008 0.000 2.292 73 L HA 0.634 4.974 4.340 0.000 0.000 0.284 73 L C -1.062 175.749 176.870 -0.099 0.000 1.065 73 L CA -0.184 54.631 54.840 -0.042 0.000 0.806 73 L CB 0.965 42.993 42.059 -0.052 0.000 1.175 73 L HN 0.464 nan 8.230 nan 0.000 0.431 74 V N 5.328 125.159 119.914 -0.139 0.000 2.304 74 V HA 0.359 4.479 4.120 0.000 0.000 0.278 74 V C -0.484 175.326 176.094 -0.474 0.000 1.018 74 V CA -0.693 61.415 62.300 -0.320 0.000 0.814 74 V CB 1.008 32.873 31.823 0.070 0.000 1.021 74 V HN 0.689 nan 8.190 nan 0.000 0.440 75 D N 4.836 124.655 120.400 -0.969 0.000 2.249 75 D HA 0.523 5.163 4.640 0.000 0.000 0.246 75 D C -0.300 175.811 176.300 -0.315 0.000 1.114 75 D CA -0.010 53.669 54.000 -0.535 0.000 0.854 75 D CB 2.179 42.759 40.800 -0.366 0.000 1.132 75 D HN 0.393 nan 8.370 nan 0.000 0.461 76 I N 2.960 123.441 120.570 -0.148 0.000 2.796 76 I HA 0.011 4.181 4.170 0.000 0.000 0.277 76 I C 0.718 176.813 176.117 -0.038 0.000 1.331 76 I CA -0.295 60.991 61.300 -0.023 0.000 0.983 76 I CB 1.239 39.248 38.000 0.015 0.000 1.410 76 I HN 0.141 nan 8.210 nan 0.000 0.561 77 E N 1.738 121.927 120.200 -0.018 0.000 2.118 77 E HA -0.227 4.124 4.350 0.000 0.000 0.195 77 E C 1.393 177.987 176.600 -0.011 0.000 0.992 77 E CA 1.259 57.646 56.400 -0.021 0.000 0.804 77 E CB 0.007 29.706 29.700 -0.002 0.000 0.741 77 E HN 0.522 nan 8.360 nan 0.000 0.458 78 E N -0.572 119.634 120.200 0.009 0.000 2.455 78 E HA -0.132 4.218 4.350 0.000 0.000 0.202 78 E C 0.988 177.589 176.600 0.001 0.000 1.045 78 E CA 0.795 57.202 56.400 0.012 0.000 0.872 78 E CB 0.025 29.743 29.700 0.030 0.000 0.792 78 E HN 0.318 nan 8.360 nan 0.000 0.542 79 A N -0.441 122.371 122.820 -0.014 0.000 2.600 79 A HA 0.089 4.409 4.320 0.000 0.000 0.252 79 A C 0.202 177.756 177.584 -0.050 0.000 1.200 79 A CA -0.269 51.753 52.037 -0.025 0.000 0.981 79 A CB 0.465 19.455 19.000 -0.016 0.000 1.207 79 A HN 0.130 nan 8.150 nan 0.000 0.577 80 Q N -1.132 118.633 119.800 -0.059 0.000 2.468 80 Q HA -0.231 4.109 4.340 0.000 0.000 0.289 80 Q C -0.035 175.892 176.000 -0.120 0.000 1.299 80 Q CA 1.147 56.906 55.803 -0.075 0.000 0.838 80 Q CB -1.327 27.379 28.738 -0.053 0.000 1.195 80 Q HN 0.609 nan 8.270 nan 0.000 0.456 81 R N 0.376 120.774 120.500 -0.169 0.000 2.599 81 R HA 0.679 5.019 4.340 0.000 0.000 0.295 81 R C -1.345 174.686 176.300 -0.447 0.000 0.963 81 R CA -0.233 55.676 56.100 -0.318 0.000 0.883 81 R CB 2.167 32.301 30.300 -0.276 0.000 1.171 81 R HN 0.068 nan 8.270 nan 0.000 0.450 82 S N 3.407 118.726 115.700 -0.635 0.000 2.603 82 S HA 0.604 5.074 4.470 0.000 0.000 0.274 82 S C -1.864 172.417 174.600 -0.530 0.000 1.168 82 S CA -0.574 57.313 58.200 -0.521 0.000 0.963 82 S CB 0.396 63.436 63.200 -0.267 0.000 1.078 82 S HN 0.470 nan 8.310 nan 0.000 0.477 83 Y N 2.419 122.677 120.300 -0.071 0.000 2.638 83 Y HA 0.683 5.234 4.550 0.000 0.000 0.339 83 Y C -0.267 175.592 175.900 -0.069 0.000 1.084 83 Y CA -1.274 56.795 58.100 -0.051 0.000 1.068 83 Y CB 1.043 39.496 38.460 -0.011 0.000 1.294 83 Y HN 0.489 nan 8.280 nan 0.000 0.480 84 I N 3.067 123.710 120.570 0.121 0.000 2.382 84 I HA 0.329 4.499 4.170 0.000 0.000 0.286 84 I C -1.083 175.045 176.117 0.018 0.000 1.002 84 I CA -0.479 60.834 61.300 0.022 0.000 1.135 84 I CB 1.080 39.051 38.000 -0.047 0.000 1.288 84 I HN 0.329 nan 8.210 nan 0.000 0.448 85 L N 5.941 127.169 121.223 0.009 0.000 2.282 85 L HA 0.575 4.915 4.340 0.000 0.000 0.288 85 L C 0.105 176.965 176.870 -0.017 0.000 1.033 85 L CA -0.091 54.745 54.840 -0.005 0.000 0.807 85 L CB 1.708 43.764 42.059 -0.005 0.000 1.209 85 L HN 0.572 nan 8.230 nan 0.000 0.423 86 T N 1.532 116.087 114.554 0.002 0.000 2.716 86 T HA 0.383 4.733 4.350 0.000 0.000 0.286 86 T C -1.239 173.452 174.700 -0.014 0.000 1.052 86 T CA -0.554 61.529 62.100 -0.030 0.000 1.024 86 T CB 1.981 70.815 68.868 -0.056 0.000 1.349 86 T HN 0.685 nan 8.240 nan 0.000 0.525 87 Q N 0.585 120.338 119.800 -0.079 0.000 2.214 87 Q HA 0.657 4.997 4.340 0.000 0.000 0.251 87 Q C 0.382 176.217 176.000 -0.274 0.000 0.936 87 Q CA -1.070 54.678 55.803 -0.093 0.000 0.894 87 Q CB 0.924 29.605 28.738 -0.096 0.000 1.252 87 Q HN 0.787 nan 8.270 nan 0.000 0.448 88 G N 2.985 111.634 108.800 -0.252 0.000 2.272 88 G HA2 0.194 4.154 3.960 0.000 0.000 0.247 88 G HA3 0.194 4.154 3.960 0.000 0.000 0.247 88 G C -2.082 172.553 174.900 -0.442 0.000 1.272 88 G CA -0.762 44.054 45.100 -0.473 0.000 0.921 88 G HN 0.591 nan 8.290 nan 0.000 0.495 89 P HA 0.041 nan 4.420 nan 0.000 0.268 89 P C 0.061 177.198 177.300 -0.272 0.000 1.208 89 P CA 0.065 62.876 63.100 -0.481 0.000 0.777 89 P CB 1.114 32.362 31.700 -0.753 0.000 0.875 90 L N 3.898 125.000 121.223 -0.201 0.000 2.387 90 L HA 0.284 4.624 4.340 0.000 0.000 0.266 90 L C -1.138 175.669 176.870 -0.104 0.000 1.059 90 L CA -2.239 52.522 54.840 -0.132 0.000 0.801 90 L CB 0.722 42.715 42.059 -0.110 0.000 1.223 90 L HN 0.185 nan 8.230 nan 0.000 0.456 91 P HA -0.151 nan 4.420 nan 0.000 0.218 91 P C 0.460 177.737 177.300 -0.038 0.000 1.146 91 P CA 1.176 64.258 63.100 -0.031 0.000 0.813 91 P CB 0.011 31.699 31.700 -0.020 0.000 0.778 92 N N -2.067 116.594 118.700 -0.066 0.000 2.230 92 N HA 0.016 4.756 4.740 0.000 0.000 0.202 92 N C 0.597 175.963 175.510 -0.241 0.000 1.119 92 N CA 0.692 53.688 53.050 -0.089 0.000 0.851 92 N CB -0.665 37.804 38.487 -0.029 0.000 0.990 92 N HN 0.148 nan 8.380 nan 0.000 0.497 93 T N -4.391 110.008 114.554 -0.258 0.000 3.043 93 T HA 0.210 4.560 4.350 0.000 0.000 0.272 93 T C 1.555 176.049 174.700 -0.343 0.000 0.990 93 T CA -0.172 61.688 62.100 -0.399 0.000 0.897 93 T CB -0.863 67.930 68.868 -0.125 0.000 1.111 93 T HN 0.094 nan 8.240 nan 0.000 0.529 94 C N 1.804 120.949 119.300 -0.258 0.000 2.413 94 C HA -0.103 4.357 4.460 0.000 0.000 0.276 94 C C 3.140 177.933 174.990 -0.329 0.000 1.236 94 C CA 0.902 59.772 59.018 -0.246 0.000 1.735 94 C CB -1.459 26.272 27.740 -0.015 0.000 2.031 94 C HN 0.929 nan 8.230 nan 0.000 0.474 95 C N -0.111 119.011 119.300 -0.297 0.000 2.432 95 C HA -0.065 4.395 4.460 0.000 0.000 0.280 95 C C 2.346 177.348 174.990 0.019 0.000 1.353 95 C CA 0.993 59.897 59.018 -0.191 0.000 1.766 95 C CB -2.214 25.576 27.740 0.083 0.000 1.924 95 C HN 0.694 nan 8.230 nan 0.000 0.509 96 H N -0.731 118.315 119.070 -0.040 0.000 2.363 96 H HA -0.038 4.518 4.556 0.000 0.000 0.301 96 H C 2.094 177.350 175.328 -0.120 0.000 1.074 96 H CA 1.646 57.664 56.048 -0.049 0.000 1.354 96 H CB -0.354 29.372 29.762 -0.060 0.000 1.397 96 H HN 0.511 nan 8.280 nan 0.000 0.516 97 F N 0.792 120.602 119.950 -0.233 0.000 2.025 97 F HA -0.302 4.225 4.527 0.000 0.000 0.297 97 F C 1.781 177.333 175.800 -0.415 0.000 1.132 97 F CA 1.672 59.400 58.000 -0.455 0.000 1.191 97 F CB -0.590 37.937 39.000 -0.789 0.000 0.963 97 F HN 0.128 nan 8.300 nan 0.000 0.481 98 W N 0.292 121.490 121.300 -0.171 0.000 2.363 98 W HA -0.175 4.485 4.660 0.000 0.000 0.296 98 W C 2.521 178.741 176.519 -0.498 0.000 1.212 98 W CA 0.712 57.860 57.345 -0.330 0.000 1.260 98 W CB -0.492 28.756 29.460 -0.354 0.000 1.131 98 W HN 0.112 nan 8.180 nan 0.000 0.530 99 L N 0.746 121.883 121.223 -0.143 0.000 2.042 99 L HA -0.263 4.077 4.340 0.000 0.000 0.210 99 L C 2.265 179.111 176.870 -0.039 0.000 1.076 99 L CA 1.968 56.753 54.840 -0.093 0.000 0.749 99 L CB -0.694 41.458 42.059 0.156 0.000 0.893 99 L HN 0.184 nan 8.230 nan 0.000 0.432 100 M N -0.322 119.205 119.600 -0.122 0.000 2.067 100 M HA -0.192 4.288 4.480 0.000 0.000 0.260 100 M C 2.254 178.451 176.300 -0.171 0.000 1.069 100 M CA 2.637 57.840 55.300 -0.160 0.000 1.117 100 M CB -0.253 32.183 32.600 -0.273 0.000 1.334 100 M HN 0.247 nan 8.290 nan 0.000 0.407 101 V N -0.990 118.758 119.914 -0.277 0.000 2.469 101 V HA -0.252 3.868 4.120 0.000 0.000 0.251 101 V C 2.118 178.203 176.094 -0.015 0.000 1.064 101 V CA 1.893 64.091 62.300 -0.171 0.000 1.066 101 V CB -1.554 30.183 31.823 -0.143 0.000 0.667 101 V HN 0.821 nan 8.190 nan 0.000 0.461 102 W N 1.361 122.568 121.300 -0.154 0.000 2.353 102 W HA -0.170 4.490 4.660 0.000 0.000 0.319 102 W C 2.477 178.991 176.519 -0.008 0.000 1.207 102 W CA 2.203 59.497 57.345 -0.084 0.000 1.291 102 W CB -0.433 28.915 29.460 -0.186 0.000 1.159 102 W HN 0.353 nan 8.180 nan 0.000 0.478 103 Q N -0.356 119.566 119.800 0.203 0.000 2.368 103 Q HA -0.219 4.121 4.340 0.000 0.000 0.210 103 Q C 1.782 177.764 176.000 -0.029 0.000 0.982 103 Q CA 1.028 56.897 55.803 0.110 0.000 0.884 103 Q CB -0.150 28.673 28.738 0.142 0.000 0.933 103 Q HN 0.342 nan 8.270 nan 0.000 0.460 104 Q N -0.073 119.684 119.800 -0.072 0.000 2.282 104 Q HA 0.091 4.431 4.340 0.000 0.000 0.206 104 Q C -0.197 175.739 176.000 -0.107 0.000 0.878 104 Q CA 0.099 55.852 55.803 -0.084 0.000 0.944 104 Q CB 0.716 29.402 28.738 -0.087 0.000 1.100 104 Q HN 0.273 nan 8.270 nan 0.000 0.509 105 K N 0.792 121.087 120.400 -0.175 0.000 3.071 105 K HA -0.118 4.202 4.320 0.000 0.000 0.265 105 K C -0.536 176.015 176.600 -0.081 0.000 1.060 105 K CA 0.581 56.755 56.287 -0.189 0.000 0.767 105 K CB -2.070 30.336 32.500 -0.157 0.000 1.241 105 K HN 0.173 nan 8.250 nan 0.000 0.486 106 T N 0.671 115.184 114.554 -0.068 0.000 2.916 106 T HA 0.085 4.436 4.350 0.000 0.000 0.303 106 T C 1.293 176.002 174.700 0.015 0.000 1.025 106 T CA -0.039 62.048 62.100 -0.022 0.000 1.142 106 T CB 1.469 70.313 68.868 -0.041 0.000 0.947 106 T HN 0.211 nan 8.240 nan 0.000 0.544 107 K N 1.085 121.491 120.400 0.011 0.000 2.348 107 K HA 0.497 4.817 4.320 0.000 0.000 0.194 107 K C 0.196 176.822 176.600 0.044 0.000 1.052 107 K CA 0.119 56.408 56.287 0.003 0.000 1.004 107 K CB 0.599 32.987 32.500 -0.187 0.000 0.873 107 K HN 0.702 nan 8.250 nan 0.000 0.523 108 A N -0.091 122.764 122.820 0.060 0.000 2.572 108 A HA 0.646 4.966 4.320 0.000 0.000 0.295 108 A C -1.652 176.005 177.584 0.122 0.000 1.072 108 A CA -0.474 51.651 52.037 0.147 0.000 0.691 108 A CB 1.829 20.965 19.000 0.226 0.000 1.291 108 A HN 0.136 nan 8.150 nan 0.000 0.404 109 V N 1.525 121.528 119.914 0.148 0.000 2.638 109 V HA 0.803 4.923 4.120 0.000 0.000 0.306 109 V C -0.976 175.098 176.094 -0.034 0.000 1.052 109 V CA -0.328 62.016 62.300 0.074 0.000 0.885 109 V CB 1.454 33.394 31.823 0.194 0.000 0.999 109 V HN 1.987 nan 8.190 nan 0.000 0.424 110 V N 6.424 126.258 119.914 -0.134 0.000 2.384 110 V HA 0.687 4.807 4.120 0.000 0.000 0.287 110 V C -0.401 175.483 176.094 -0.350 0.000 1.020 110 V CA -0.588 61.604 62.300 -0.180 0.000 0.850 110 V CB 1.442 33.045 31.823 -0.365 0.000 0.987 110 V HN 1.156 nan 8.190 nan 0.000 0.436 111 M N 6.430 125.815 119.600 -0.358 0.000 2.129 111 M HA 0.438 4.918 4.480 0.000 0.000 0.348 111 M C -0.595 175.627 176.300 -0.129 0.000 1.116 111 M CA -0.770 54.212 55.300 -0.530 0.000 1.022 111 M CB 1.438 33.716 32.600 -0.537 0.000 1.599 111 M HN 0.661 nan 8.290 nan 0.000 0.449 112 L N 3.599 124.722 121.223 -0.166 0.000 2.640 112 L HA 0.261 4.601 4.340 0.000 0.000 0.230 112 L C 0.195 177.099 176.870 0.057 0.000 1.123 112 L CA 0.483 55.326 54.840 0.005 0.000 0.900 112 L CB -1.772 40.215 42.059 -0.120 0.000 1.146 112 L HN 0.733 nan 8.230 nan 0.000 0.484 113 N N -0.636 118.111 118.700 0.078 0.000 2.471 113 N HA 0.555 5.295 4.740 0.000 0.000 0.288 113 N C -0.291 175.404 175.510 0.309 0.000 1.220 113 N CA -0.842 52.288 53.050 0.133 0.000 0.893 113 N CB 1.160 39.702 38.487 0.091 0.000 1.256 113 N HN -0.236 nan 8.380 nan 0.000 0.534 114 R N -0.100 120.550 120.500 0.251 0.000 2.536 114 R HA 0.419 4.759 4.340 0.000 0.000 0.279 114 R C -0.788 175.659 176.300 0.245 0.000 1.001 114 R CA -0.860 55.414 56.100 0.291 0.000 1.027 114 R CB 0.653 31.049 30.300 0.160 0.000 1.096 114 R HN 0.706 nan 8.270 nan 0.000 0.502 115 I N 3.423 124.151 120.570 0.262 0.000 2.379 115 I HA 0.182 4.352 4.170 0.000 0.000 0.290 115 I C -0.499 175.677 176.117 0.099 0.000 1.063 115 I CA -0.423 60.971 61.300 0.158 0.000 1.351 115 I CB 0.572 38.635 38.000 0.105 0.000 1.410 115 I HN 0.388 nan 8.210 nan 0.000 0.505 116 V N 4.429 124.387 119.914 0.074 0.000 2.607 116 V HA 0.506 4.626 4.120 0.000 0.000 0.289 116 V C 0.930 177.040 176.094 0.027 0.000 1.053 116 V CA -0.407 61.925 62.300 0.054 0.000 0.996 116 V CB 1.147 33.004 31.823 0.056 0.000 0.995 116 V HN 0.793 nan 8.190 nan 0.000 0.476 117 E N 2.145 122.357 120.200 0.021 0.000 2.107 117 E HA -0.046 4.304 4.350 0.000 0.000 0.191 117 E C 1.736 178.340 176.600 0.005 0.000 0.982 117 E CA 0.888 57.291 56.400 0.006 0.000 0.809 117 E CB -0.256 29.448 29.700 0.005 0.000 0.756 117 E HN 0.822 nan 8.360 nan 0.000 0.459 118 K N 0.535 120.943 120.400 0.014 0.000 2.169 118 K HA -0.276 4.044 4.320 0.000 0.000 0.213 118 K C 0.866 177.470 176.600 0.007 0.000 1.050 118 K CA 1.674 57.969 56.287 0.013 0.000 0.935 118 K CB -0.256 32.257 32.500 0.021 0.000 0.722 118 K HN 0.024 nan 8.250 nan 0.000 0.468 119 E N -1.983 118.220 120.200 0.004 0.000 3.426 119 E HA -0.226 4.124 4.350 0.000 0.000 0.291 119 E C 0.812 177.411 176.600 -0.001 0.000 0.898 119 E CA 1.213 57.611 56.400 -0.003 0.000 0.970 119 E CB -1.738 27.956 29.700 -0.010 0.000 1.489 119 E HN 0.491 nan 8.360 nan 0.000 0.461 120 S N -1.984 113.719 115.700 0.005 0.000 2.501 120 S HA 0.137 4.607 4.470 0.000 0.000 0.220 120 S C 0.943 175.547 174.600 0.007 0.000 0.997 120 S CA 0.228 58.432 58.200 0.006 0.000 0.919 120 S CB 0.706 63.912 63.200 0.011 0.000 0.778 120 S HN 0.256 nan 8.310 nan 0.000 0.523 121 V N 2.583 122.503 119.914 0.010 0.000 2.472 121 V HA 0.398 4.518 4.120 0.000 0.000 0.290 121 V C 0.690 176.781 176.094 -0.005 0.000 1.037 121 V CA -0.945 61.360 62.300 0.010 0.000 0.908 121 V CB 1.452 33.291 31.823 0.027 0.000 0.985 121 V HN 0.083 nan 8.190 nan 0.000 0.454 122 K N 2.907 123.293 120.400 -0.023 0.000 1.974 122 K HA -0.102 4.218 4.320 0.000 0.000 0.229 122 K C 1.016 177.600 176.600 -0.026 0.000 1.038 122 K CA 1.553 57.819 56.287 -0.034 0.000 1.034 122 K CB -1.211 31.251 32.500 -0.063 0.000 0.742 122 K HN 0.902 nan 8.250 nan 0.000 0.446 123 C N 1.613 120.896 119.300 -0.030 0.000 2.386 123 C HA -0.094 4.366 4.460 0.000 0.000 0.233 123 C C 0.613 175.598 174.990 -0.009 0.000 1.136 123 C CA -0.235 58.779 59.018 -0.006 0.000 2.793 123 C CB -2.313 25.442 27.740 0.025 0.000 1.670 123 C HN 0.549 nan 8.230 nan 0.000 0.343 124 A N 3.227 126.040 122.820 -0.012 0.000 2.354 124 A HA 0.549 4.870 4.320 0.000 0.000 0.269 124 A C 0.180 177.763 177.584 -0.002 0.000 1.109 124 A CA -0.025 52.008 52.037 -0.007 0.000 0.800 124 A CB 0.426 19.430 19.000 0.005 0.000 1.045 124 A HN 0.896 nan 8.150 nan 0.000 0.489 125 Q N 1.882 121.613 119.800 -0.116 0.000 2.402 125 Q HA 0.301 4.641 4.340 0.000 0.000 0.238 125 Q C -0.240 175.617 176.000 -0.239 0.000 1.126 125 Q CA 0.177 55.756 55.803 -0.373 0.000 0.904 125 Q CB -0.208 28.269 28.738 -0.436 0.000 1.357 125 Q HN 0.734 nan 8.270 nan 0.000 0.491 126 Y N 2.077 122.314 120.300 -0.106 0.000 2.490 126 Y HA 0.321 4.872 4.550 0.000 0.000 0.281 126 Y C -0.593 175.639 175.900 0.553 0.000 1.174 126 Y CA -1.118 57.108 58.100 0.210 0.000 1.295 126 Y CB -0.275 38.189 38.460 0.007 0.000 1.062 126 Y HN 0.457 nan 8.280 nan 0.000 0.522 127 W N -0.073 121.124 121.300 -0.171 0.000 2.950 127 W HA 0.798 5.459 4.660 0.000 0.000 0.340 127 W C -3.278 173.142 176.519 -0.166 0.000 1.139 127 W CA -3.332 53.964 57.345 -0.082 0.000 1.188 127 W CB 0.551 29.814 29.460 -0.329 0.000 1.426 127 W HN -0.354 nan 8.180 nan 0.000 0.531 128 P HA 0.148 nan 4.420 nan 0.000 0.271 128 P C 0.683 177.875 177.300 -0.180 0.000 1.218 128 P CA 0.202 63.214 63.100 -0.148 0.000 0.780 128 P CB 1.090 32.767 31.700 -0.037 0.000 0.901 129 T N -2.726 111.710 114.554 -0.197 0.000 3.054 129 T HA 0.253 4.603 4.350 0.000 0.000 0.255 129 T C 0.051 174.733 174.700 -0.030 0.000 1.035 129 T CA -0.083 61.948 62.100 -0.114 0.000 0.941 129 T CB -0.427 68.344 68.868 -0.161 0.000 1.026 129 T HN 0.488 nan 8.240 nan 0.000 0.533 130 D N 0.141 120.521 120.400 -0.033 0.000 3.057 130 D HA 0.151 4.791 4.640 0.000 0.000 0.328 130 D C -0.211 176.082 176.300 -0.011 0.000 1.317 130 D CA -0.364 53.628 54.000 -0.014 0.000 0.973 130 D CB -0.170 40.613 40.800 -0.027 0.000 1.424 130 D HN -0.036 nan 8.370 nan 0.000 0.569 131 D N -1.239 119.154 120.400 -0.012 0.000 2.371 131 D HA -0.039 4.601 4.640 0.000 0.000 0.234 131 D C 0.040 176.324 176.300 -0.026 0.000 1.049 131 D CA 0.244 54.236 54.000 -0.012 0.000 0.907 131 D CB -0.072 40.723 40.800 -0.009 0.000 0.891 131 D HN 0.238 nan 8.370 nan 0.000 0.531 132 Q N 1.604 121.380 119.800 -0.039 0.000 2.278 132 Q HA 0.234 4.574 4.340 0.000 0.000 0.257 132 Q C -1.023 174.937 176.000 -0.067 0.000 0.928 132 Q CA -0.591 55.179 55.803 -0.054 0.000 0.932 132 Q CB 1.168 29.868 28.738 -0.063 0.000 1.221 132 Q HN 0.038 nan 8.270 nan 0.000 0.434 133 E N 3.656 123.812 120.200 -0.073 0.000 2.313 133 E HA 0.273 4.623 4.350 0.000 0.000 0.276 133 E C -0.542 175.970 176.600 -0.147 0.000 1.031 133 E CA 0.000 56.346 56.400 -0.091 0.000 0.857 133 E CB 0.453 30.105 29.700 -0.080 0.000 1.040 133 E HN 0.589 nan 8.360 nan 0.000 0.408 134 M N 2.559 122.047 119.600 -0.186 0.000 2.180 134 M HA 0.244 4.724 4.480 0.000 0.000 0.358 134 M C -0.824 175.150 176.300 -0.544 0.000 1.233 134 M CA -0.898 54.189 55.300 -0.356 0.000 1.114 134 M CB 0.712 33.133 32.600 -0.298 0.000 1.594 134 M HN 0.444 nan 8.290 nan 0.000 0.467 135 L N 4.683 125.540 121.223 -0.610 0.000 2.322 135 L HA 0.553 4.893 4.340 0.000 0.000 0.281 135 L C -1.627 174.859 176.870 -0.641 0.000 1.014 135 L CA 0.069 54.621 54.840 -0.480 0.000 0.815 135 L CB 1.001 42.918 42.059 -0.237 0.000 1.247 135 L HN 0.451 nan 8.230 nan 0.000 0.421 136 F N 4.658 124.646 119.950 0.063 0.000 2.443 136 F HA 0.435 4.962 4.527 0.000 0.000 0.369 136 F C 1.102 176.943 175.800 0.069 0.000 1.090 136 F CA -0.606 57.456 58.000 0.104 0.000 1.129 136 F CB 0.902 40.025 39.000 0.205 0.000 1.367 136 F HN 0.467 nan 8.300 nan 0.000 0.465 137 K N 1.362 121.837 120.400 0.125 0.000 2.217 137 K HA -0.109 4.211 4.320 0.000 0.000 0.202 137 K C 1.861 178.506 176.600 0.075 0.000 1.051 137 K CA 1.087 57.409 56.287 0.058 0.000 0.952 137 K CB 0.163 32.671 32.500 0.014 0.000 0.736 137 K HN 0.565 nan 8.250 nan 0.000 0.453 138 E N 0.585 120.863 120.200 0.129 0.000 2.085 138 E HA -0.180 4.170 4.350 0.000 0.000 0.194 138 E C 1.524 178.201 176.600 0.127 0.000 0.994 138 E CA 1.834 58.307 56.400 0.123 0.000 0.801 138 E CB -0.545 29.245 29.700 0.149 0.000 0.743 138 E HN 0.326 nan 8.360 nan 0.000 0.453 139 T N -3.308 111.359 114.554 0.188 0.000 3.054 139 T HA 0.435 4.785 4.350 0.000 0.000 0.255 139 T C 1.153 175.824 174.700 -0.048 0.000 1.035 139 T CA 0.219 62.431 62.100 0.186 0.000 0.941 139 T CB 0.392 69.499 68.868 0.399 0.000 1.026 139 T HN 0.388 nan 8.240 nan 0.000 0.533 140 G N 1.298 110.046 108.800 -0.086 0.000 2.353 140 G HA2 -0.131 3.829 3.960 0.000 0.000 0.294 140 G HA3 -0.131 3.829 3.960 0.000 0.000 0.294 140 G C -0.428 174.065 174.900 -0.678 0.000 1.077 140 G CA -0.342 44.561 45.100 -0.330 0.000 1.098 140 G HN 0.504 nan 8.290 nan 0.000 0.511 141 F N -0.638 119.329 119.950 0.028 0.000 2.613 141 F HA 0.836 5.363 4.527 0.000 0.000 0.314 141 F C 0.289 176.125 175.800 0.060 0.000 1.075 141 F CA -0.594 57.410 58.000 0.007 0.000 0.945 141 F CB 2.404 41.441 39.000 0.061 0.000 1.310 141 F HN 0.296 nan 8.300 nan 0.000 0.467 142 S N 0.877 116.700 115.700 0.206 0.000 2.541 142 S HA 0.883 5.353 4.470 0.000 0.000 0.280 142 S C -1.983 172.615 174.600 -0.004 0.000 1.112 142 S CA -0.468 57.760 58.200 0.047 0.000 0.925 142 S CB 1.480 64.668 63.200 -0.019 0.000 1.067 142 S HN 0.408 nan 8.310 nan 0.000 0.479 143 V N 4.196 124.065 119.914 -0.074 0.000 2.577 143 V HA 0.615 4.735 4.120 0.000 0.000 0.303 143 V C -0.435 175.615 176.094 -0.074 0.000 1.042 143 V CA -0.755 61.457 62.300 -0.147 0.000 0.872 143 V CB 1.692 33.355 31.823 -0.267 0.000 0.998 143 V HN 0.892 nan 8.190 nan 0.000 0.423 144 K N 4.118 124.492 120.400 -0.043 0.000 2.397 144 K HA 0.577 4.897 4.320 0.000 0.000 0.253 144 K C -1.303 175.309 176.600 0.020 0.000 0.932 144 K CA -0.713 55.566 56.287 -0.012 0.000 0.795 144 K CB 2.178 34.673 32.500 -0.009 0.000 1.159 144 K HN 0.672 nan 8.250 nan 0.000 0.424 145 L N 7.576 128.821 121.223 0.036 0.000 2.325 145 L HA 0.152 4.492 4.340 0.000 0.000 0.284 145 L C 0.654 177.558 176.870 0.057 0.000 1.089 145 L CA -0.195 54.688 54.840 0.071 0.000 0.836 145 L CB 0.453 42.568 42.059 0.092 0.000 1.184 145 L HN 0.900 nan 8.230 nan 0.000 0.444 146 L N 3.503 124.761 121.223 0.058 0.000 2.023 146 L HA -0.009 4.331 4.340 0.000 0.000 0.205 146 L C 0.867 177.765 176.870 0.047 0.000 1.073 146 L CA 0.840 55.708 54.840 0.046 0.000 0.745 146 L CB -0.325 41.760 42.059 0.044 0.000 0.900 146 L HN 0.758 nan 8.230 nan 0.000 0.435 147 S N -0.968 114.766 115.700 0.058 0.000 2.567 147 S HA 0.422 4.892 4.470 0.000 0.000 0.270 147 S C -1.281 173.357 174.600 0.065 0.000 1.152 147 S CA -1.026 57.204 58.200 0.051 0.000 0.835 147 S CB 2.106 65.324 63.200 0.030 0.000 1.115 147 S HN 0.287 nan 8.310 nan 0.000 0.459 148 E N 0.527 120.757 120.200 0.051 0.000 2.234 148 E HA 0.532 4.882 4.350 0.000 0.000 0.266 148 E C -1.803 174.769 176.600 -0.048 0.000 0.877 148 E CA -0.781 55.630 56.400 0.019 0.000 0.758 148 E CB 1.805 31.570 29.700 0.109 0.000 1.170 148 E HN 0.447 nan 8.360 nan 0.000 0.415 149 D N 3.697 124.032 120.400 -0.108 0.000 2.473 149 D HA 0.174 4.814 4.640 0.000 0.000 0.226 149 D C -0.895 175.281 176.300 -0.207 0.000 1.089 149 D CA -0.596 53.334 54.000 -0.118 0.000 0.883 149 D CB 1.541 42.293 40.800 -0.080 0.000 1.029 149 D HN 0.279 nan 8.370 nan 0.000 0.517 150 V N 5.941 125.743 119.914 -0.186 0.000 2.322 150 V HA 0.129 4.249 4.120 0.000 0.000 0.258 150 V C 0.972 176.890 176.094 -0.293 0.000 1.074 150 V CA -0.494 61.668 62.300 -0.230 0.000 0.909 150 V CB 0.430 32.173 31.823 -0.134 0.000 1.090 150 V HN 0.267 nan 8.190 nan 0.000 0.486 151 K N 2.167 122.263 120.400 -0.507 0.000 2.627 151 K HA 0.466 4.786 4.320 0.000 0.000 0.269 151 K C 1.455 177.804 176.600 -0.419 0.000 1.029 151 K CA -0.381 55.578 56.287 -0.546 0.000 1.026 151 K CB 0.406 32.303 32.500 -1.004 0.000 1.350 151 K HN 0.400 nan 8.250 nan 0.000 0.506 152 S N 0.237 115.718 115.700 -0.365 0.000 2.336 152 S HA -0.107 4.363 4.470 0.000 0.000 0.216 152 S C 1.698 176.221 174.600 -0.129 0.000 1.032 152 S CA 1.308 59.412 58.200 -0.160 0.000 0.973 152 S CB -0.299 62.922 63.200 0.034 0.000 0.888 152 S HN 0.604 nan 8.310 nan 0.000 0.455 153 Y N 0.746 121.036 120.300 -0.017 0.000 2.524 153 Y HA 0.586 5.136 4.550 0.000 0.000 0.266 153 Y C 0.127 176.002 175.900 -0.042 0.000 1.180 153 Y CA -1.345 56.718 58.100 -0.062 0.000 1.244 153 Y CB -0.724 37.751 38.460 0.026 0.000 1.125 153 Y HN 0.387 nan 8.280 nan 0.000 0.524 154 Y N -2.483 117.585 120.300 -0.386 0.000 2.818 154 Y HA 0.766 5.316 4.550 0.000 0.000 0.341 154 Y C -1.490 174.315 175.900 -0.158 0.000 1.283 154 Y CA -1.697 56.267 58.100 -0.226 0.000 1.075 154 Y CB 0.952 39.419 38.460 0.011 0.000 1.370 154 Y HN -0.176 nan 8.280 nan 0.000 0.448 155 T N 1.803 116.383 114.554 0.044 0.000 2.956 155 T HA 0.539 4.889 4.350 0.000 0.000 0.312 155 T C -1.974 172.734 174.700 0.013 0.000 1.151 155 T CA -0.605 61.397 62.100 -0.163 0.000 1.024 155 T CB 1.718 70.456 68.868 -0.216 0.000 1.140 155 T HN 1.122 nan 8.240 nan 0.000 0.473 156 V N 4.267 124.098 119.914 -0.138 0.000 2.448 156 V HA 0.585 4.706 4.120 0.000 0.000 0.295 156 V C -1.173 174.730 176.094 -0.318 0.000 1.025 156 V CA -0.486 61.705 62.300 -0.181 0.000 0.859 156 V CB 1.180 32.930 31.823 -0.121 0.000 0.988 156 V HN 0.936 nan 8.190 nan 0.000 0.431 157 H N 6.152 125.178 119.070 -0.073 0.000 2.459 157 H HA 0.466 5.022 4.556 0.000 0.000 0.332 157 H C -0.810 174.475 175.328 -0.073 0.000 1.094 157 H CA -0.576 55.440 56.048 -0.054 0.000 1.224 157 H CB 2.172 31.860 29.762 -0.124 0.000 1.449 157 H HN 0.557 nan 8.280 nan 0.000 0.484 158 L N 4.410 125.678 121.223 0.075 0.000 2.275 158 L HA 0.316 4.656 4.340 0.000 0.000 0.288 158 L C -0.886 176.030 176.870 0.077 0.000 1.046 158 L CA -0.212 54.654 54.840 0.043 0.000 0.805 158 L CB 0.421 42.497 42.059 0.028 0.000 1.193 158 L HN 0.424 nan 8.230 nan 0.000 0.426 159 L N 4.214 125.486 121.223 0.081 0.000 2.354 159 L HA 0.567 4.907 4.340 0.000 0.000 0.269 159 L C -0.533 176.374 176.870 0.062 0.000 1.005 159 L CA -0.687 54.198 54.840 0.076 0.000 0.819 159 L CB 1.937 44.055 42.059 0.098 0.000 1.311 159 L HN 0.549 nan 8.230 nan 0.000 0.423 160 Q N 2.532 122.355 119.800 0.039 0.000 2.325 160 Q HA 0.488 4.828 4.340 0.000 0.000 0.262 160 Q C -1.544 174.474 176.000 0.030 0.000 0.968 160 Q CA -0.792 55.042 55.803 0.052 0.000 0.877 160 Q CB 1.901 30.669 28.738 0.049 0.000 1.253 160 Q HN 0.485 nan 8.270 nan 0.000 0.448 161 L N 3.903 125.178 121.223 0.088 0.000 2.280 161 L HA 0.469 4.809 4.340 0.000 0.000 0.287 161 L C -1.114 175.892 176.870 0.226 0.000 1.023 161 L CA 0.123 55.022 54.840 0.099 0.000 0.819 161 L CB 1.548 43.707 42.059 0.167 0.000 1.212 161 L HN 0.718 nan 8.230 nan 0.000 0.420 162 E N 3.884 124.163 120.200 0.131 0.000 2.187 162 E HA 0.219 4.570 4.350 0.000 0.000 0.268 162 E C -0.994 175.578 176.600 -0.047 0.000 0.896 162 E CA -0.705 55.741 56.400 0.078 0.000 0.766 162 E CB 1.117 30.837 29.700 0.033 0.000 1.142 162 E HN 0.605 nan 8.360 nan 0.000 0.408 163 N N 5.590 124.118 118.700 -0.286 0.000 2.439 163 N HA 0.049 4.790 4.740 0.000 0.000 0.243 163 N C 1.186 176.474 175.510 -0.369 0.000 1.088 163 N CA -0.086 52.592 53.050 -0.619 0.000 0.940 163 N CB 0.470 38.456 38.487 -0.834 0.000 1.180 163 N HN 0.659 nan 8.380 nan 0.000 0.505 164 I N 1.115 121.476 120.570 -0.348 0.000 2.454 164 I HA -0.146 4.024 4.170 0.000 0.000 0.254 164 I C 0.858 176.853 176.117 -0.202 0.000 1.156 164 I CA 1.178 62.350 61.300 -0.212 0.000 1.433 164 I CB -0.220 37.677 38.000 -0.171 0.000 1.082 164 I HN 0.345 nan 8.210 nan 0.000 0.432 165 N N 0.762 119.292 118.700 -0.284 0.000 2.571 165 N HA -0.063 4.677 4.740 0.000 0.000 0.189 165 N C 1.090 176.515 175.510 -0.142 0.000 1.154 165 N CA 0.861 53.787 53.050 -0.208 0.000 0.907 165 N CB 0.125 38.463 38.487 -0.250 0.000 0.977 165 N HN 0.665 nan 8.380 nan 0.000 0.449 166 S N -3.056 112.565 115.700 -0.132 0.000 2.583 166 S HA 0.227 4.697 4.470 0.000 0.000 0.264 166 S C 1.133 175.721 174.600 -0.021 0.000 1.008 166 S CA 0.238 58.404 58.200 -0.056 0.000 1.435 166 S CB 0.359 63.547 63.200 -0.021 0.000 1.236 166 S HN 0.237 nan 8.310 nan 0.000 0.669 167 G N 1.510 110.287 108.800 -0.040 0.000 2.184 167 G HA2 -0.310 3.650 3.960 0.000 0.000 0.264 167 G HA3 -0.310 3.650 3.960 0.000 0.000 0.264 167 G C -0.181 174.751 174.900 0.052 0.000 0.975 167 G CA 0.490 45.589 45.100 -0.001 0.000 0.642 167 G HN 0.802 nan 8.290 nan 0.000 0.536 168 E N 0.790 121.046 120.200 0.093 0.000 2.360 168 E HA 0.500 4.850 4.350 0.000 0.000 0.269 168 E C -0.097 176.690 176.600 0.312 0.000 1.022 168 E CA 0.253 56.793 56.400 0.232 0.000 0.887 168 E CB 0.438 30.374 29.700 0.394 0.000 0.990 168 E HN 0.144 nan 8.360 nan 0.000 0.426 169 T N 4.402 119.133 114.554 0.296 0.000 2.887 169 T HA 0.556 4.907 4.350 0.000 0.000 0.288 169 T C -0.701 174.163 174.700 0.273 0.000 1.021 169 T CA -0.709 61.561 62.100 0.282 0.000 1.000 169 T CB 1.128 70.089 68.868 0.155 0.000 1.034 169 T HN 0.418 nan 8.240 nan 0.000 0.467 170 R N 0.752 121.424 120.500 0.285 0.000 2.740 170 R HA 0.665 5.005 4.340 0.000 0.000 0.273 170 R C -0.878 175.512 176.300 0.149 0.000 0.998 170 R CA -0.991 55.214 56.100 0.174 0.000 0.900 170 R CB 2.000 32.368 30.300 0.113 0.000 1.223 170 R HN 0.733 nan 8.270 nan 0.000 0.466 171 T N -0.270 114.349 114.554 0.109 0.000 2.770 171 T HA 0.541 4.891 4.350 0.000 0.000 0.283 171 T C 0.053 174.814 174.700 0.102 0.000 0.988 171 T CA -0.764 61.395 62.100 0.098 0.000 0.957 171 T CB 0.645 69.560 68.868 0.078 0.000 0.930 171 T HN 0.211 nan 8.240 nan 0.000 0.443 172 I N 2.526 123.170 120.570 0.122 0.000 2.525 172 I HA 0.433 4.603 4.170 0.000 0.000 0.301 172 I C 0.403 176.587 176.117 0.112 0.000 0.992 172 I CA -0.873 60.517 61.300 0.150 0.000 1.162 172 I CB 1.749 39.906 38.000 0.262 0.000 1.332 172 I HN 0.681 nan 8.210 nan 0.000 0.458 173 S N 4.336 120.081 115.700 0.075 0.000 2.433 173 S HA 0.278 4.748 4.470 0.000 0.000 0.310 173 S C -0.331 174.208 174.600 -0.102 0.000 1.097 173 S CA -0.391 57.748 58.200 -0.101 0.000 1.103 173 S CB 0.423 63.505 63.200 -0.195 0.000 0.992 173 S HN 0.450 nan 8.310 nan 0.000 0.469 174 H N 4.023 122.954 119.070 -0.231 0.000 2.623 174 H HA 0.339 4.895 4.556 0.000 0.000 0.299 174 H C -1.517 173.689 175.328 -0.202 0.000 1.052 174 H CA -0.636 55.336 56.048 -0.126 0.000 1.231 174 H CB -0.017 29.649 29.762 -0.160 0.000 1.389 174 H HN 0.419 nan 8.280 nan 0.000 0.469 175 F N 4.419 124.336 119.950 -0.054 0.000 2.391 175 F HA 0.186 4.713 4.527 0.000 0.000 0.359 175 F C 0.732 176.671 175.800 0.231 0.000 1.122 175 F CA -0.426 57.684 58.000 0.182 0.000 1.120 175 F CB 0.700 39.763 39.000 0.104 0.000 1.142 175 F HN 0.563 nan 8.300 nan 0.000 0.483 176 H N 4.106 123.402 119.070 0.377 0.000 2.718 176 H HA 0.180 4.736 4.556 0.000 0.000 0.295 176 H C -1.286 174.121 175.328 0.131 0.000 1.051 176 H CA -0.969 55.205 56.048 0.211 0.000 1.260 176 H CB 0.594 30.521 29.762 0.275 0.000 1.403 176 H HN 0.653 nan 8.280 nan 0.000 0.488 177 Y N 5.025 125.208 120.300 -0.195 0.000 2.480 177 Y HA 0.008 4.558 4.550 0.000 0.000 0.341 177 Y C 0.990 176.791 175.900 -0.165 0.000 1.031 177 Y CA 0.257 58.043 58.100 -0.524 0.000 1.295 177 Y CB 0.828 38.752 38.460 -0.893 0.000 1.162 177 Y HN 0.674 nan 8.280 nan 0.000 0.523 178 T N -1.295 112.968 114.554 -0.485 0.000 3.069 178 T HA 0.015 4.366 4.350 0.000 0.000 0.252 178 T C 0.918 175.422 174.700 -0.327 0.000 1.053 178 T CA 0.541 62.398 62.100 -0.404 0.000 0.964 178 T CB -0.309 68.323 68.868 -0.393 0.000 1.005 178 T HN 0.644 nan 8.240 nan 0.000 0.532 179 T N -2.308 111.910 114.554 -0.560 0.000 3.174 179 T HA 0.208 4.558 4.350 0.000 0.000 0.269 179 T C 0.118 174.735 174.700 -0.137 0.000 1.017 179 T CA -0.863 61.042 62.100 -0.325 0.000 0.899 179 T CB -0.324 68.374 68.868 -0.283 0.000 1.077 179 T HN 0.463 nan 8.240 nan 0.000 0.552 180 W N 5.003 126.222 121.300 -0.134 0.000 2.308 180 W HA 0.252 4.912 4.660 0.000 0.000 0.324 180 W C -2.443 174.024 176.519 -0.086 0.000 1.387 180 W CA -2.253 55.102 57.345 0.016 0.000 1.250 180 W CB 0.792 30.306 29.460 0.092 0.000 1.257 180 W HN 0.127 nan 8.180 nan 0.000 0.554 181 P HA -0.041 nan 4.420 nan 0.000 0.268 181 P C -0.732 176.562 177.300 -0.010 0.000 1.204 181 P CA 0.130 63.141 63.100 -0.149 0.000 0.768 181 P CB 0.785 32.278 31.700 -0.346 0.000 0.842 182 D N 3.750 124.114 120.400 -0.059 0.000 2.371 182 D HA 0.281 4.921 4.640 0.000 0.000 0.256 182 D C 0.223 176.490 176.300 -0.055 0.000 1.193 182 D CA -0.209 53.819 54.000 0.046 0.000 0.881 182 D CB -0.533 40.323 40.800 0.094 0.000 1.143 182 D HN 0.439 nan 8.370 nan 0.000 0.473 183 F N 0.864 120.864 119.950 0.084 0.000 2.115 183 F HA 0.165 4.692 4.527 0.000 0.000 0.478 183 F C 0.202 176.019 175.800 0.027 0.000 1.242 183 F CA 0.338 58.366 58.000 0.048 0.000 1.540 183 F CB -1.420 37.592 39.000 0.020 0.000 2.457 183 F HN 1.381 nan 8.300 nan 0.000 0.726 184 G N 1.677 110.607 108.800 0.217 0.000 2.631 184 G HA2 0.364 4.324 3.960 0.000 0.000 0.504 184 G HA3 0.364 4.324 3.960 0.000 0.000 0.504 184 G C -1.226 173.631 174.900 -0.071 0.000 1.306 184 G CA -0.431 44.700 45.100 0.052 0.000 0.897 184 G HN 2.079 nan 8.290 nan 0.000 0.520 185 V N 1.333 121.108 119.914 -0.231 0.000 2.919 185 V HA 0.763 4.884 4.120 0.000 0.000 0.316 185 V C -1.827 173.858 176.094 -0.682 0.000 1.077 185 V CA -1.447 60.533 62.300 -0.533 0.000 0.977 185 V CB 2.157 33.726 31.823 -0.422 0.000 1.039 185 V HN 0.794 nan 8.190 nan 0.000 0.441 186 P HA 0.196 nan 4.420 nan 0.000 0.268 186 P C 0.311 177.478 177.300 -0.222 0.000 1.205 186 P CA 0.092 62.805 63.100 -0.645 0.000 0.771 186 P CB 0.518 31.782 31.700 -0.726 0.000 0.858 187 E N -0.157 119.964 120.200 -0.131 0.000 2.208 187 E HA -0.026 4.324 4.350 0.000 0.000 0.193 187 E C 0.383 176.994 176.600 0.018 0.000 0.988 187 E CA 0.776 57.150 56.400 -0.044 0.000 0.828 187 E CB 0.235 29.900 29.700 -0.058 0.000 0.763 187 E HN 0.287 nan 8.360 nan 0.000 0.478 188 S N -0.298 115.427 115.700 0.041 0.000 2.541 188 S HA 0.271 4.741 4.470 0.000 0.000 0.280 188 S C -2.439 172.222 174.600 0.102 0.000 1.112 188 S CA -1.507 56.712 58.200 0.032 0.000 0.925 188 S CB 1.634 64.830 63.200 -0.007 0.000 1.067 188 S HN -0.153 nan 8.310 nan 0.000 0.479 189 P HA 0.281 nan 4.420 nan 0.000 0.258 189 P C 0.928 178.243 177.300 0.024 0.000 1.416 189 P CA -0.047 63.030 63.100 -0.038 0.000 0.927 189 P CB 0.129 31.546 31.700 -0.473 0.000 1.444 190 A N 2.101 124.919 122.820 -0.003 0.000 1.841 190 A HA -0.193 4.127 4.320 0.000 0.000 0.216 190 A C 2.479 180.013 177.584 -0.082 0.000 1.199 190 A CA 2.692 54.707 52.037 -0.037 0.000 0.621 190 A CB -1.524 17.448 19.000 -0.046 0.000 0.835 190 A HN 0.388 nan 8.150 nan 0.000 0.445 191 S N -1.246 114.372 115.700 -0.136 0.000 2.399 191 S HA -0.178 4.292 4.470 0.000 0.000 0.231 191 S C 1.854 176.465 174.600 0.019 0.000 1.022 191 S CA 1.511 59.466 58.200 -0.408 0.000 0.983 191 S CB -0.780 62.190 63.200 -0.383 0.000 0.803 191 S HN 0.563 nan 8.310 nan 0.000 0.480 192 F N 1.816 121.789 119.950 0.037 0.000 2.146 192 F HA 0.067 4.594 4.527 0.000 0.000 0.298 192 F C 2.074 177.824 175.800 -0.083 0.000 1.096 192 F CA 0.887 58.843 58.000 -0.074 0.000 1.275 192 F CB -0.158 38.854 39.000 0.020 0.000 1.008 192 F HN 0.122 nan 8.300 nan 0.000 0.480 193 L N 0.760 121.867 121.223 -0.194 0.000 2.046 193 L HA -0.239 4.101 4.340 0.000 0.000 0.208 193 L C 1.927 178.512 176.870 -0.475 0.000 1.077 193 L CA 1.814 56.369 54.840 -0.475 0.000 0.747 193 L CB -1.772 40.122 42.059 -0.275 0.000 0.896 193 L HN 0.205 nan 8.230 nan 0.000 0.432 194 N N -0.729 117.914 118.700 -0.094 0.000 2.120 194 N HA -0.230 4.510 4.740 0.000 0.000 0.188 194 N C 1.645 177.213 175.510 0.097 0.000 1.024 194 N CA 1.119 54.251 53.050 0.137 0.000 0.852 194 N CB -0.396 38.246 38.487 0.259 0.000 1.003 194 N HN 0.212 nan 8.380 nan 0.000 0.424 195 F N 1.190 121.103 119.950 -0.062 0.000 2.095 195 F HA -0.116 4.412 4.527 0.000 0.000 0.298 195 F C 1.947 177.530 175.800 -0.361 0.000 1.104 195 F CA 0.882 58.755 58.000 -0.211 0.000 1.232 195 F CB -0.593 38.374 39.000 -0.055 0.000 0.987 195 F HN 0.036 nan 8.300 nan 0.000 0.475 196 L N -0.096 120.743 121.223 -0.639 0.000 2.046 196 L HA -0.180 4.160 4.340 0.000 0.000 0.208 196 L C 2.178 178.699 176.870 -0.582 0.000 1.077 196 L CA 1.923 56.258 54.840 -0.842 0.000 0.747 196 L CB -1.239 40.131 42.059 -1.148 0.000 0.896 196 L HN 0.230 nan 8.230 nan 0.000 0.432 197 F N -0.830 118.900 119.950 -0.367 0.000 2.365 197 F HA -0.136 4.391 4.527 0.000 0.000 0.300 197 F C 2.406 178.057 175.800 -0.249 0.000 1.090 197 F CA 0.403 58.248 58.000 -0.258 0.000 1.408 197 F CB -0.146 38.758 39.000 -0.159 0.000 1.060 197 F HN 0.060 nan 8.300 nan 0.000 0.534 198 K N 0.947 121.263 120.400 -0.141 0.000 2.116 198 K HA -0.073 4.247 4.320 0.000 0.000 0.203 198 K C 2.108 178.485 176.600 -0.373 0.000 1.052 198 K CA 1.319 57.505 56.287 -0.167 0.000 0.952 198 K CB -0.382 32.015 32.500 -0.170 0.000 0.729 198 K HN 0.302 nan 8.250 nan 0.000 0.446 199 V N -1.487 117.974 119.914 -0.755 0.000 2.719 199 V HA -0.019 4.101 4.120 0.000 0.000 0.252 199 V C 2.103 177.917 176.094 -0.466 0.000 1.065 199 V CA 0.921 62.584 62.300 -1.063 0.000 1.086 199 V CB -0.441 30.636 31.823 -1.243 0.000 0.700 199 V HN 0.116 nan 8.190 nan 0.000 0.467 200 R N 0.422 120.749 120.500 -0.288 0.000 2.090 200 R HA -0.059 4.281 4.340 0.000 0.000 0.228 200 R C 2.454 178.702 176.300 -0.086 0.000 1.110 200 R CA 1.485 57.504 56.100 -0.136 0.000 0.973 200 R CB -0.311 29.961 30.300 -0.046 0.000 0.869 200 R HN 0.749 nan 8.270 nan 0.000 0.440 201 E N 0.902 121.057 120.200 -0.075 0.000 2.160 201 E HA -0.176 4.174 4.350 0.000 0.000 0.195 201 E C 1.621 178.222 176.600 0.001 0.000 0.991 201 E CA 1.596 57.980 56.400 -0.025 0.000 0.810 201 E CB 0.088 29.789 29.700 0.002 0.000 0.742 201 E HN 0.295 nan 8.360 nan 0.000 0.466 202 S N -0.860 114.840 115.700 -0.001 0.000 2.481 202 S HA 0.055 4.525 4.470 0.000 0.000 0.231 202 S C 1.637 176.245 174.600 0.013 0.000 0.996 202 S CA 0.734 58.971 58.200 0.062 0.000 0.942 202 S CB -0.020 63.295 63.200 0.192 0.000 0.768 202 S HN 0.515 nan 8.310 nan 0.000 0.520 203 G N 0.647 109.430 108.800 -0.028 0.000 2.160 203 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 203 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 203 G C 0.710 175.551 174.900 -0.098 0.000 1.008 203 G CA 0.462 45.550 45.100 -0.021 0.000 0.724 203 G HN 0.635 nan 8.290 nan 0.000 0.514 204 S N -0.734 114.869 115.700 -0.160 0.000 2.522 204 S HA 0.139 4.609 4.470 0.000 0.000 0.227 204 S C 1.915 176.417 174.600 -0.164 0.000 0.986 204 S CA 1.082 59.116 58.200 -0.277 0.000 0.929 204 S CB 0.039 63.160 63.200 -0.131 0.000 0.769 204 S HN 0.340 nan 8.310 nan 0.000 0.529 205 L N 1.303 122.475 121.223 -0.084 0.000 2.585 205 L HA 0.247 4.587 4.340 0.000 0.000 0.226 205 L C 0.370 177.213 176.870 -0.045 0.000 1.113 205 L CA 0.184 54.996 54.840 -0.047 0.000 0.876 205 L CB -0.505 41.545 42.059 -0.015 0.000 1.072 205 L HN 0.103 nan 8.230 nan 0.000 0.468 206 N N 1.656 120.358 118.700 0.003 0.000 2.479 206 N HA 0.057 4.797 4.740 0.000 0.000 0.257 206 N C -1.624 173.909 175.510 0.038 0.000 1.232 206 N CA -1.011 52.055 53.050 0.028 0.000 0.920 206 N CB 0.215 38.746 38.487 0.073 0.000 1.105 206 N HN -0.008 nan 8.380 nan 0.000 0.444 207 P HA -0.072 nan 4.420 nan 0.000 0.236 207 P C -0.083 177.206 177.300 -0.018 0.000 1.172 207 P CA 0.743 63.826 63.100 -0.028 0.000 0.759 207 P CB 0.451 32.123 31.700 -0.047 0.000 0.843 208 D N -0.411 119.992 120.400 0.005 0.000 2.085 208 D HA -0.085 4.555 4.640 0.000 0.000 0.199 208 D C 0.993 177.215 176.300 -0.129 0.000 0.981 208 D CA 1.321 55.268 54.000 -0.089 0.000 0.834 208 D CB -0.871 39.833 40.800 -0.160 0.000 0.992 208 D HN 0.352 nan 8.370 nan 0.000 0.457 209 H N -0.343 118.699 119.070 -0.046 0.000 2.344 209 H HA 0.512 5.068 4.556 0.000 0.000 0.333 209 H C 1.111 176.401 175.328 -0.063 0.000 1.607 209 H CA 0.051 56.069 56.048 -0.051 0.000 1.455 209 H CB -0.116 29.625 29.762 -0.036 0.000 1.716 209 H HN 0.007 nan 8.280 nan 0.000 0.646 210 G N -0.619 108.234 108.800 0.089 0.000 2.580 210 G HA2 0.329 4.289 3.960 0.000 0.000 0.278 210 G HA3 0.329 4.289 3.960 0.000 0.000 0.278 210 G C -2.377 172.518 174.900 -0.008 0.000 1.212 210 G CA -1.393 43.708 45.100 0.001 0.000 0.939 210 G HN 0.369 nan 8.290 nan 0.000 0.513 211 P HA 0.286 nan 4.420 nan 0.000 0.267 211 P C -0.045 177.247 177.300 -0.013 0.000 1.205 211 P CA 0.058 63.133 63.100 -0.042 0.000 0.765 211 P CB 0.808 32.477 31.700 -0.052 0.000 0.828 212 A N 3.623 126.457 122.820 0.024 0.000 2.425 212 A HA 0.379 4.699 4.320 0.000 0.000 0.249 212 A C 0.243 177.851 177.584 0.041 0.000 1.084 212 A CA -0.327 51.734 52.037 0.040 0.000 0.781 212 A CB -0.042 19.003 19.000 0.075 0.000 1.019 212 A HN 0.502 nan 8.150 nan 0.000 0.490 213 V N 2.421 122.333 119.914 -0.003 0.000 2.383 213 V HA 0.646 4.766 4.120 0.000 0.000 0.275 213 V C -0.432 175.659 176.094 -0.004 0.000 1.036 213 V CA -0.741 61.549 62.300 -0.015 0.000 0.889 213 V CB 0.581 32.343 31.823 -0.103 0.000 0.985 213 V HN 0.552 nan 8.190 nan 0.000 0.459 214 I N 6.842 127.390 120.570 -0.036 0.000 2.412 214 I HA 0.720 4.890 4.170 0.000 0.000 0.296 214 I C -0.263 175.838 176.117 -0.026 0.000 0.987 214 I CA -0.080 61.129 61.300 -0.152 0.000 1.180 214 I CB 1.241 39.083 38.000 -0.263 0.000 1.340 214 I HN 1.175 nan 8.210 nan 0.000 0.455 215 H N 3.512 122.505 119.070 -0.128 0.000 3.094 215 H HA 0.680 5.236 4.556 0.000 0.000 0.346 215 H C -0.890 174.386 175.328 -0.086 0.000 1.238 215 H CA -0.944 55.050 56.048 -0.090 0.000 1.209 215 H CB 1.156 30.883 29.762 -0.058 0.000 1.911 215 H HN 0.755 nan 8.280 nan 0.000 0.540 216 C N 0.478 119.835 119.300 0.094 0.000 3.959 216 C HA 0.677 5.137 4.460 0.000 0.000 0.311 216 C C 2.007 177.097 174.990 0.167 0.000 3.901 216 C CA -0.003 59.039 59.018 0.041 0.000 1.701 216 C CB 1.025 28.698 27.740 -0.112 0.000 4.451 216 C HN 0.899 nan 8.230 nan 0.000 0.532 217 S N 0.126 115.887 115.700 0.102 0.000 2.371 217 S HA 0.044 4.514 4.470 0.000 0.000 0.224 217 S C 1.749 176.466 174.600 0.196 0.000 1.029 217 S CA 1.797 60.083 58.200 0.143 0.000 0.978 217 S CB -0.627 62.677 63.200 0.173 0.000 0.833 217 S HN 1.051 nan 8.310 nan 0.000 0.466 218 A N -0.661 122.288 122.820 0.215 0.000 2.085 218 A HA 0.557 4.877 4.320 0.000 0.000 0.208 218 A C 1.583 179.223 177.584 0.093 0.000 1.191 218 A CA 0.856 53.044 52.037 0.252 0.000 0.799 218 A CB -0.554 18.541 19.000 0.159 0.000 0.877 218 A HN 1.379 nan 8.150 nan 0.000 0.473 219 G N -0.115 108.711 108.800 0.043 0.000 2.142 219 G HA2 -0.230 3.730 3.960 0.000 0.000 0.225 219 G HA3 -0.230 3.730 3.960 0.000 0.000 0.225 219 G C 0.603 175.496 174.900 -0.011 0.000 1.015 219 G CA 0.704 45.812 45.100 0.013 0.000 0.716 219 G HN 1.380 nan 8.290 nan 0.000 0.508 220 I N -4.927 115.629 120.570 -0.024 0.000 4.866 220 I HA 0.441 4.612 4.170 0.000 0.000 0.325 220 I C 1.672 177.772 176.117 -0.029 0.000 1.240 220 I CA 0.886 62.175 61.300 -0.018 0.000 1.355 220 I CB -0.249 37.745 38.000 -0.012 0.000 1.395 220 I HN 0.092 nan 8.210 nan 0.000 0.479 221 G N 1.814 110.569 108.800 -0.074 0.000 2.658 221 G HA2 -0.010 3.950 3.960 0.000 0.000 0.217 221 G HA3 -0.010 3.950 3.960 0.000 0.000 0.217 221 G C 1.486 176.280 174.900 -0.176 0.000 1.319 221 G CA 0.565 45.600 45.100 -0.108 0.000 0.885 221 G HN 0.164 nan 8.290 nan 0.000 0.553 222 R N 0.462 120.750 120.500 -0.353 0.000 2.091 222 R HA -0.011 4.329 4.340 0.000 0.000 0.238 222 R C 3.047 179.215 176.300 -0.220 0.000 1.136 222 R CA 1.595 57.363 56.100 -0.553 0.000 0.959 222 R CB -0.408 29.362 30.300 -0.883 0.000 0.856 222 R HN 0.323 nan 8.270 nan 0.000 0.437 223 S N -0.418 115.190 115.700 -0.154 0.000 2.382 223 S HA -0.115 4.356 4.470 0.000 0.000 0.228 223 S C 1.986 176.577 174.600 -0.014 0.000 1.027 223 S CA 1.310 59.461 58.200 -0.082 0.000 0.991 223 S CB -0.491 62.661 63.200 -0.080 0.000 0.823 223 S HN 0.651 nan 8.310 nan 0.000 0.469 224 G N 1.332 110.126 108.800 -0.010 0.000 2.421 224 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 224 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 224 G C 1.472 176.417 174.900 0.075 0.000 1.171 224 G CA 1.447 46.566 45.100 0.032 0.000 0.775 224 G HN 0.473 nan 8.290 nan 0.000 0.543 225 T N 0.793 115.398 114.554 0.086 0.000 2.665 225 T HA -0.184 4.166 4.350 0.000 0.000 0.268 225 T C 1.930 176.784 174.700 0.255 0.000 1.035 225 T CA 1.374 63.564 62.100 0.149 0.000 1.151 225 T CB -0.326 68.621 68.868 0.133 0.000 0.862 225 T HN 0.242 nan 8.240 nan 0.000 0.438 226 F N 1.734 121.784 119.950 0.167 0.000 2.102 226 F HA -0.131 4.396 4.527 0.000 0.000 0.298 226 F C 2.642 178.424 175.800 -0.029 0.000 1.105 226 F CA 1.374 59.513 58.000 0.231 0.000 1.239 226 F CB -0.517 38.564 39.000 0.135 0.000 0.991 226 F HN 0.034 nan 8.300 nan 0.000 0.474 227 S N 1.060 116.820 115.700 0.099 0.000 2.353 227 S HA -0.202 4.268 4.470 0.000 0.000 0.222 227 S C 2.141 176.716 174.600 -0.042 0.000 1.035 227 S CA 1.395 59.465 58.200 -0.217 0.000 1.025 227 S CB -0.767 62.224 63.200 -0.347 0.000 0.902 227 S HN 0.445 nan 8.310 nan 0.000 0.440 228 L N 1.927 123.164 121.223 0.024 0.000 1.956 228 L HA -0.163 4.177 4.340 0.000 0.000 0.216 228 L C 2.466 179.337 176.870 0.002 0.000 1.073 228 L CA 2.106 56.973 54.840 0.045 0.000 0.762 228 L CB -0.596 41.502 42.059 0.066 0.000 0.889 228 L HN 0.380 nan 8.230 nan 0.000 0.433 229 V N -3.198 116.704 119.914 -0.020 0.000 2.720 229 V HA -0.262 3.858 4.120 0.000 0.000 0.256 229 V C 1.960 177.968 176.094 -0.142 0.000 1.082 229 V CA 2.140 64.395 62.300 -0.076 0.000 1.101 229 V CB -0.794 31.004 31.823 -0.041 0.000 0.693 229 V HN 0.537 nan 8.190 nan 0.000 0.479 230 D N 0.882 121.176 120.400 -0.176 0.000 2.120 230 D HA -0.102 4.538 4.640 0.000 0.000 0.202 230 D C 2.145 178.435 176.300 -0.018 0.000 0.972 230 D CA 1.918 55.814 54.000 -0.173 0.000 0.837 230 D CB -0.195 40.488 40.800 -0.195 0.000 0.989 230 D HN 0.453 nan 8.370 nan 0.000 0.469 231 T N -0.831 113.764 114.554 0.070 0.000 2.708 231 T HA -0.163 4.187 4.350 0.000 0.000 0.266 231 T C 2.206 176.921 174.700 0.024 0.000 1.037 231 T CA 1.239 63.388 62.100 0.082 0.000 1.146 231 T CB -0.727 68.222 68.868 0.135 0.000 0.865 231 T HN 0.281 nan 8.240 nan 0.000 0.435 232 C N 0.917 120.219 119.300 0.002 0.000 2.413 232 C HA 0.017 4.477 4.460 0.000 0.000 0.277 232 C C 2.459 177.432 174.990 -0.029 0.000 1.265 232 C CA 0.281 59.286 59.018 -0.021 0.000 1.752 232 C CB -1.293 26.416 27.740 -0.052 0.000 1.998 232 C HN 0.393 nan 8.230 nan 0.000 0.489 233 L N 0.213 121.412 121.223 -0.040 0.000 2.551 233 L HA 0.004 4.344 4.340 0.000 0.000 0.228 233 L C 2.053 178.917 176.870 -0.010 0.000 1.153 233 L CA 1.410 56.233 54.840 -0.028 0.000 0.851 233 L CB -0.432 41.602 42.059 -0.042 0.000 0.959 233 L HN 0.199 nan 8.230 nan 0.000 0.451 234 V N -1.963 117.945 119.914 -0.010 0.000 3.085 234 V HA -0.032 4.088 4.120 0.000 0.000 0.245 234 V C 2.077 178.168 176.094 -0.006 0.000 1.114 234 V CA 0.436 62.731 62.300 -0.008 0.000 1.108 234 V CB 0.050 31.867 31.823 -0.010 0.000 0.798 234 V HN 0.232 nan 8.190 nan 0.000 0.471 235 L N -0.610 120.611 121.223 -0.002 0.000 2.201 235 L HA -0.029 4.311 4.340 0.000 0.000 0.212 235 L C 1.305 178.173 176.870 -0.002 0.000 1.105 235 L CA 1.226 56.067 54.840 0.001 0.000 0.775 235 L CB -0.231 41.832 42.059 0.006 0.000 0.913 235 L HN 0.335 nan 8.230 nan 0.000 0.440 236 M N -1.264 118.332 119.600 -0.006 0.000 2.363 236 M HA 0.067 4.547 4.480 0.000 0.000 0.280 236 M C 1.333 177.629 176.300 -0.007 0.000 1.182 236 M CA 0.293 55.589 55.300 -0.007 0.000 0.974 236 M CB 0.980 33.574 32.600 -0.010 0.000 1.452 236 M HN 0.018 nan 8.290 nan 0.000 0.507 237 E N -0.439 119.756 120.200 -0.008 0.000 3.991 237 E HA -0.326 4.024 4.350 0.000 0.000 0.331 237 E C 0.198 176.791 176.600 -0.011 0.000 0.628 237 E CA 2.112 58.505 56.400 -0.012 0.000 1.192 237 E CB -0.263 29.429 29.700 -0.012 0.000 1.683 237 E HN 0.708 nan 8.360 nan 0.000 0.416 238 K N -0.675 119.720 120.400 -0.008 0.000 4.355 238 K HA 0.368 4.688 4.320 0.000 0.000 0.265 238 K C 1.252 177.849 176.600 -0.005 0.000 1.289 238 K CA 0.317 56.599 56.287 -0.008 0.000 1.755 238 K CB -0.010 32.485 32.500 -0.008 0.000 2.770 238 K HN 0.061 nan 8.250 nan 0.000 0.626 239 G N 0.416 109.215 108.800 -0.002 0.000 2.711 239 G HA2 0.138 4.098 3.960 0.000 0.000 0.186 239 G HA3 0.138 4.098 3.960 0.000 0.000 0.186 239 G C -0.417 174.484 174.900 0.002 0.000 1.635 239 G CA 0.347 45.447 45.100 0.001 0.000 1.065 239 G HN 0.595 nan 8.290 nan 0.000 0.545 240 D N -3.106 117.297 120.400 0.005 0.000 2.879 240 D HA 0.167 4.807 4.640 0.000 0.000 0.346 240 D C -1.246 175.060 176.300 0.010 0.000 1.390 240 D CA -0.056 53.947 54.000 0.006 0.000 0.838 240 D CB 0.898 41.701 40.800 0.006 0.000 1.416 240 D HN 0.361 nan 8.370 nan 0.000 0.493 241 D N 0.793 121.201 120.400 0.012 0.000 2.828 241 D HA -0.186 4.454 4.640 0.000 0.000 0.241 241 D C -0.940 175.371 176.300 0.018 0.000 1.142 241 D CA 0.300 54.310 54.000 0.016 0.000 0.755 241 D CB -1.100 39.711 40.800 0.017 0.000 1.014 241 D HN 0.229 nan 8.370 nan 0.000 0.420 242 I N 2.291 122.869 120.570 0.014 0.000 2.352 242 I HA 0.156 4.326 4.170 0.000 0.000 0.290 242 I C 1.247 177.373 176.117 0.016 0.000 1.036 242 I CA -0.033 61.273 61.300 0.010 0.000 1.336 242 I CB 0.864 38.860 38.000 -0.006 0.000 1.407 242 I HN 0.168 nan 8.210 nan 0.000 0.497 243 N N 6.536 125.251 118.700 0.024 0.000 2.707 243 N HA 0.294 5.034 4.740 0.000 0.000 0.235 243 N C 1.137 176.668 175.510 0.035 0.000 1.028 243 N CA -0.302 52.771 53.050 0.038 0.000 0.906 243 N CB 0.538 39.053 38.487 0.047 0.000 1.131 243 N HN 0.601 nan 8.380 nan 0.000 0.509 244 I N 2.204 122.775 120.570 0.001 0.000 2.315 244 I HA -0.339 3.831 4.170 0.000 0.000 0.251 244 I C 2.534 178.690 176.117 0.065 0.000 1.125 244 I CA 1.216 62.498 61.300 -0.029 0.000 1.392 244 I CB -0.163 37.694 38.000 -0.238 0.000 1.065 244 I HN 0.604 nan 8.210 nan 0.000 0.424 245 K N 0.620 121.086 120.400 0.111 0.000 2.002 245 K HA -0.233 4.087 4.320 0.000 0.000 0.209 245 K C 2.248 178.907 176.600 0.099 0.000 1.048 245 K CA 1.442 57.807 56.287 0.130 0.000 0.930 245 K CB 0.029 32.602 32.500 0.121 0.000 0.714 245 K HN 0.251 nan 8.250 nan 0.000 0.438 246 Q N 0.319 120.167 119.800 0.081 0.000 2.083 246 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 246 Q C 2.308 178.365 176.000 0.095 0.000 0.969 246 Q CA 1.079 56.930 55.803 0.079 0.000 0.838 246 Q CB -0.302 28.477 28.738 0.068 0.000 0.900 246 Q HN 0.193 nan 8.270 nan 0.000 0.436 247 V N 1.939 121.905 119.914 0.087 0.000 2.380 247 V HA -0.233 3.887 4.120 0.000 0.000 0.251 247 V C 2.299 178.468 176.094 0.125 0.000 1.063 247 V CA 1.393 63.752 62.300 0.098 0.000 1.055 247 V CB -0.602 31.264 31.823 0.071 0.000 0.657 247 V HN 0.344 nan 8.190 nan 0.000 0.455 248 L N -0.823 120.473 121.223 0.121 0.000 2.240 248 L HA -0.018 4.322 4.340 0.000 0.000 0.211 248 L C 2.119 179.080 176.870 0.152 0.000 1.106 248 L CA 1.661 56.587 54.840 0.142 0.000 0.793 248 L CB -0.277 41.872 42.059 0.150 0.000 0.927 248 L HN 0.320 nan 8.230 nan 0.000 0.446 249 L N -0.342 120.961 121.223 0.132 0.000 2.240 249 L HA -0.131 4.209 4.340 0.000 0.000 0.211 249 L C 2.112 179.090 176.870 0.180 0.000 1.106 249 L CA 0.527 55.442 54.840 0.125 0.000 0.793 249 L CB -0.320 41.785 42.059 0.078 0.000 0.927 249 L HN 0.331 nan 8.230 nan 0.000 0.446 250 N N -0.372 118.435 118.700 0.179 0.000 2.416 250 N HA -0.035 4.706 4.740 0.000 0.000 0.177 250 N C 1.792 177.456 175.510 0.257 0.000 1.036 250 N CA 0.961 54.125 53.050 0.191 0.000 0.901 250 N CB 0.157 38.751 38.487 0.178 0.000 0.976 250 N HN 0.382 nan 8.380 nan 0.000 0.444 251 M N 0.126 119.898 119.600 0.286 0.000 2.288 251 M HA 0.034 4.514 4.480 0.000 0.000 0.266 251 M C 1.572 178.084 176.300 0.354 0.000 1.072 251 M CA 0.807 56.330 55.300 0.372 0.000 1.132 251 M CB -0.038 32.723 32.600 0.269 0.000 1.386 251 M HN -0.053 nan 8.290 nan 0.000 0.432 252 R N 0.471 121.141 120.500 0.282 0.000 2.339 252 R HA -0.031 4.309 4.340 0.000 0.000 0.199 252 R C 1.560 178.123 176.300 0.439 0.000 1.018 252 R CA 0.579 56.861 56.100 0.303 0.000 1.036 252 R CB -0.029 30.409 30.300 0.229 0.000 0.899 252 R HN 0.401 nan 8.270 nan 0.000 0.473 253 K N -0.812 119.795 120.400 0.345 0.000 2.314 253 K HA -0.019 4.301 4.320 0.000 0.000 0.198 253 K C 0.978 177.717 176.600 0.232 0.000 1.045 253 K CA 0.827 57.307 56.287 0.322 0.000 0.988 253 K CB 0.293 32.778 32.500 -0.026 0.000 0.783 253 K HN 0.187 nan 8.250 nan 0.000 0.484 254 Y N 0.305 120.843 120.300 0.395 0.000 2.397 254 Y HA 0.138 4.688 4.550 0.000 0.000 0.292 254 Y C 0.814 176.854 175.900 0.233 0.000 1.115 254 Y CA 0.251 58.518 58.100 0.279 0.000 1.208 254 Y CB 0.523 39.084 38.460 0.167 0.000 1.046 254 Y HN -0.162 nan 8.280 nan 0.000 0.552 255 R N 0.869 121.571 120.500 0.337 0.000 2.535 255 R HA 0.360 4.700 4.340 0.000 0.000 0.274 255 R C -0.933 175.365 176.300 -0.002 0.000 1.090 255 R CA -0.676 55.429 56.100 0.008 0.000 0.930 255 R CB 1.192 31.505 30.300 0.022 0.000 1.223 255 R HN 0.141 nan 8.270 nan 0.000 0.441 256 M N 1.946 121.373 119.600 -0.289 0.000 2.232 256 M HA 0.336 4.816 4.480 0.000 0.000 0.321 256 M C 1.039 177.334 176.300 -0.008 0.000 1.101 256 M CA 1.294 56.544 55.300 -0.084 0.000 1.181 256 M CB 0.517 32.995 32.600 -0.205 0.000 1.432 256 M HN 0.798 nan 8.290 nan 0.000 0.457 257 G N 0.884 109.716 108.800 0.053 0.000 2.186 257 G HA2 -0.219 3.741 3.960 0.000 0.000 0.266 257 G HA3 -0.219 3.741 3.960 0.000 0.000 0.266 257 G C -0.154 174.799 174.900 0.089 0.000 0.982 257 G CA 0.109 45.248 45.100 0.065 0.000 0.670 257 G HN 0.665 nan 8.290 nan 0.000 0.533 258 L N 0.030 121.312 121.223 0.100 0.000 2.640 258 L HA 0.356 4.696 4.340 0.000 0.000 0.280 258 L C 1.055 178.012 176.870 0.146 0.000 1.229 258 L CA 0.390 55.292 54.840 0.104 0.000 0.919 258 L CB -0.496 41.637 42.059 0.122 0.000 1.168 258 L HN 0.479 nan 8.230 nan 0.000 0.496 259 I N 2.684 123.320 120.570 0.109 0.000 7.754 259 I HA -0.261 3.909 4.170 0.000 0.000 0.126 259 I C 0.909 177.102 176.117 0.128 0.000 1.845 259 I CA 0.653 62.020 61.300 0.112 0.000 2.038 259 I CB -0.652 37.464 38.000 0.193 0.000 3.707 259 I HN 0.779 nan 8.210 nan 0.000 0.169 260 Q N 1.994 121.801 119.800 0.010 0.000 2.408 260 Q HA 0.210 4.550 4.340 0.000 0.000 0.205 260 Q C 0.797 176.700 176.000 -0.162 0.000 0.919 260 Q CA 1.074 56.886 55.803 0.016 0.000 0.932 260 Q CB 0.611 29.339 28.738 -0.016 0.000 1.058 260 Q HN 0.861 nan 8.270 nan 0.000 0.517 261 T N -4.734 109.570 114.554 -0.415 0.000 2.843 261 T HA 0.304 4.654 4.350 0.000 0.000 0.302 261 T C -2.599 171.684 174.700 -0.696 0.000 1.232 261 T CA -1.999 59.774 62.100 -0.546 0.000 1.009 261 T CB 1.865 70.604 68.868 -0.215 0.000 1.254 261 T HN -0.362 nan 8.240 nan 0.000 0.504 262 P HA -0.006 nan 4.420 nan 0.000 0.218 262 P C 0.945 178.102 177.300 -0.238 0.000 1.149 262 P CA 0.865 63.818 63.100 -0.245 0.000 0.817 262 P CB 0.065 31.751 31.700 -0.023 0.000 0.785 263 D N -0.548 119.722 120.400 -0.218 0.000 2.117 263 D HA -0.155 4.485 4.640 0.000 0.000 0.198 263 D C 1.981 178.206 176.300 -0.125 0.000 0.982 263 D CA 1.151 55.033 54.000 -0.196 0.000 0.828 263 D CB -0.398 40.325 40.800 -0.129 0.000 0.967 263 D HN 0.329 nan 8.370 nan 0.000 0.464 264 Q N 0.316 120.061 119.800 -0.092 0.000 2.167 264 Q HA -0.044 4.297 4.340 0.000 0.000 0.202 264 Q C 2.458 178.502 176.000 0.073 0.000 0.970 264 Q CA 0.385 56.197 55.803 0.017 0.000 0.855 264 Q CB 0.060 28.796 28.738 -0.003 0.000 0.911 264 Q HN 0.293 nan 8.270 nan 0.000 0.438 265 L N 0.548 121.775 121.223 0.007 0.000 2.005 265 L HA -0.218 4.123 4.340 0.000 0.000 0.207 265 L C 2.723 179.703 176.870 0.183 0.000 1.072 265 L CA 1.339 56.283 54.840 0.174 0.000 0.744 265 L CB -0.220 41.987 42.059 0.245 0.000 0.895 265 L HN 0.173 nan 8.230 nan 0.000 0.433 266 R N -0.753 119.588 120.500 -0.266 0.000 2.091 266 R HA -0.275 4.065 4.340 0.000 0.000 0.238 266 R C 2.328 178.582 176.300 -0.076 0.000 1.136 266 R CA 2.079 57.749 56.100 -0.717 0.000 0.959 266 R CB -0.546 28.945 30.300 -1.347 0.000 0.856 266 R HN 0.335 nan 8.270 nan 0.000 0.437 267 F N 1.114 120.966 119.950 -0.162 0.000 2.216 267 F HA -0.148 4.379 4.527 0.000 0.000 0.300 267 F C 2.110 177.877 175.800 -0.056 0.000 1.085 267 F CA 1.759 59.683 58.000 -0.126 0.000 1.326 267 F CB -0.134 38.754 39.000 -0.188 0.000 1.027 267 F HN -0.001 nan 8.300 nan 0.000 0.497 268 S N -0.561 115.206 115.700 0.112 0.000 2.368 268 S HA -0.203 4.267 4.470 0.000 0.000 0.225 268 S C 1.725 176.306 174.600 -0.032 0.000 1.030 268 S CA 1.336 59.560 58.200 0.040 0.000 0.999 268 S CB -0.712 62.564 63.200 0.126 0.000 0.844 268 S HN 0.454 nan 8.310 nan 0.000 0.459 269 Y N 1.723 122.023 120.300 -0.001 0.000 2.070 269 Y HA -0.126 4.424 4.550 0.000 0.000 0.280 269 Y C 2.568 178.322 175.900 -0.243 0.000 1.148 269 Y CA 1.400 59.520 58.100 0.033 0.000 1.125 269 Y CB -0.553 38.149 38.460 0.404 0.000 0.975 269 Y HN 0.154 nan 8.280 nan 0.000 0.492 270 M N -0.860 118.597 119.600 -0.239 0.000 2.082 270 M HA -0.329 4.151 4.480 0.000 0.000 0.258 270 M C 2.433 178.485 176.300 -0.413 0.000 1.069 270 M CA 1.986 56.994 55.300 -0.487 0.000 1.102 270 M CB -0.556 31.753 32.600 -0.484 0.000 1.336 270 M HN 0.365 nan 8.290 nan 0.000 0.404 271 A N 0.299 122.836 122.820 -0.473 0.000 1.898 271 A HA -0.122 4.198 4.320 0.000 0.000 0.216 271 A C 2.000 179.449 177.584 -0.225 0.000 1.181 271 A CA 1.448 53.264 52.037 -0.368 0.000 0.620 271 A CB -0.874 17.916 19.000 -0.350 0.000 0.819 271 A HN 0.489 nan 8.150 nan 0.000 0.442 272 I N -0.238 120.217 120.570 -0.192 0.000 2.286 272 I HA -0.253 3.917 4.170 0.000 0.000 0.248 272 I C 2.246 178.292 176.117 -0.119 0.000 1.115 272 I CA 1.115 62.329 61.300 -0.144 0.000 1.392 272 I CB -0.344 37.565 38.000 -0.151 0.000 1.065 272 I HN 0.320 nan 8.210 nan 0.000 0.418 273 I N 0.400 120.884 120.570 -0.143 0.000 2.110 273 I HA -0.245 3.925 4.170 0.000 0.000 0.236 273 I C 2.549 178.606 176.117 -0.100 0.000 1.068 273 I CA 1.394 62.622 61.300 -0.120 0.000 1.333 273 I CB -0.391 37.500 38.000 -0.182 0.000 1.054 273 I HN 0.101 nan 8.210 nan 0.000 0.402 274 E N 1.117 121.238 120.200 -0.131 0.000 2.110 274 E HA -0.152 4.198 4.350 0.000 0.000 0.193 274 E C 2.127 178.711 176.600 -0.026 0.000 0.988 274 E CA 1.346 57.694 56.400 -0.085 0.000 0.804 274 E CB -0.541 29.091 29.700 -0.113 0.000 0.745 274 E HN 0.505 nan 8.360 nan 0.000 0.458 275 G N -0.068 108.709 108.800 -0.039 0.000 2.534 275 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 275 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 275 G C 1.203 176.169 174.900 0.111 0.000 1.128 275 G CA 0.456 45.594 45.100 0.063 0.000 0.784 275 G HN 0.337 nan 8.290 nan 0.000 0.542 276 A N -0.175 122.657 122.820 0.021 0.000 2.176 276 A HA 0.379 4.699 4.320 0.000 0.000 0.214 276 A C 0.880 178.471 177.584 0.011 0.000 1.327 276 A CA 0.423 52.468 52.037 0.013 0.000 1.015 276 A CB -0.347 18.644 19.000 -0.014 0.000 0.818 276 A HN 0.424 nan 8.150 nan 0.000 0.500 277 K N 0.000 120.416 120.400 0.026 0.000 2.780 277 K HA 0.000 4.320 4.320 0.000 0.000 0.191 277 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 277 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543