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 3a9l_1_B DATA FIRST_RESID 4 DATA SEQUENCE TDTYPNIEAL ENAETVGVAY NIEVKRQNPS MIYFSPHAGG IEVGTTELIY DATA SEQUENCE RVVELTGGSL YLFQGLLPSG NSRLHVTSTH FDEPMAVCML SKHTDAVSFH DATA SEQUENCE GYKDDYNKNT LVGGLNTELR NLIVSKLNSK GIAAEVATDR FTATDPDNIV DATA SEQUENCE NRCASGKGVQ LEISSAQRRA FFQNNDWSKA NRGNVTQEFL DYAEAIKEAE DATA SEQUENCE AEYYGLE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.740 174.700 0.067 0.000 1.109 4 T CA 0.000 62.134 62.100 0.057 0.000 1.349 4 T CB 0.000 68.892 68.868 0.040 0.000 0.612 5 D N 2.213 122.683 120.400 0.116 0.000 2.424 5 D HA 0.224 4.863 4.640 -0.002 0.000 0.244 5 D C 1.497 177.838 176.300 0.068 0.000 1.134 5 D CA 0.125 54.214 54.000 0.149 0.000 0.881 5 D CB 1.245 42.184 40.800 0.231 0.000 1.191 5 D HN 0.454 nan 8.370 nan 0.000 0.445 6 T N 1.452 116.012 114.554 0.010 0.000 2.624 6 T HA -0.212 4.137 4.350 -0.002 0.000 0.268 6 T C 0.499 174.993 174.700 -0.343 0.000 1.041 6 T CA 1.494 63.464 62.100 -0.216 0.000 1.159 6 T CB -0.287 68.396 68.868 -0.308 0.000 0.863 6 T HN 0.390 nan 8.240 nan 0.000 0.434 7 Y N 0.413 120.759 120.300 0.077 0.000 2.409 7 Y HA 0.359 4.908 4.550 -0.001 0.000 0.339 7 Y C -1.696 174.248 175.900 0.072 0.000 1.033 7 Y CA -2.749 55.385 58.100 0.056 0.000 1.094 7 Y CB 1.333 39.812 38.460 0.032 0.000 1.210 7 Y HN -0.107 nan 8.280 nan 0.000 0.456 8 P HA -0.050 nan 4.420 nan 0.000 0.225 8 P C -0.818 176.529 177.300 0.079 0.000 1.156 8 P CA 1.161 64.325 63.100 0.107 0.000 0.787 8 P CB 0.431 32.136 31.700 0.008 0.000 0.802 9 N N -2.598 116.145 118.700 0.073 0.000 3.106 9 N HA 0.147 4.886 4.740 -0.002 0.000 0.253 9 N C 0.303 175.746 175.510 -0.110 0.000 1.506 9 N CA -0.812 52.226 53.050 -0.019 0.000 0.876 9 N CB -0.172 38.277 38.487 -0.064 0.000 1.452 9 N HN -0.424 nan 8.380 nan 0.000 0.542 10 I N 0.014 120.433 120.570 -0.251 0.000 2.617 10 I HA -0.034 4.135 4.170 -0.002 0.000 0.256 10 I C 1.275 177.226 176.117 -0.275 0.000 1.167 10 I CA 1.070 62.140 61.300 -0.384 0.000 1.469 10 I CB -1.080 36.535 38.000 -0.642 0.000 1.098 10 I HN 0.637 nan 8.210 nan 0.000 0.436 11 E N 1.463 121.553 120.200 -0.182 0.000 2.118 11 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 11 E C 2.360 178.894 176.600 -0.110 0.000 0.992 11 E CA 1.581 57.910 56.400 -0.119 0.000 0.804 11 E CB -0.265 29.389 29.700 -0.076 0.000 0.741 11 E HN 0.470 nan 8.360 nan 0.000 0.458 12 A N 0.647 123.408 122.820 -0.097 0.000 1.872 12 A HA -0.098 4.220 4.320 -0.002 0.000 0.214 12 A C 2.195 179.624 177.584 -0.259 0.000 1.187 12 A CA 1.071 53.095 52.037 -0.021 0.000 0.614 12 A CB -0.748 18.343 19.000 0.153 0.000 0.826 12 A HN 0.293 nan 8.150 nan 0.000 0.442 13 L N -0.283 120.532 121.223 -0.680 0.000 1.990 13 L HA -0.247 4.092 4.340 -0.002 0.000 0.213 13 L C 2.544 179.076 176.870 -0.562 0.000 1.072 13 L CA 2.251 56.346 54.840 -1.241 0.000 0.755 13 L CB -0.391 41.151 42.059 -0.862 0.000 0.889 13 L HN 0.504 nan 8.230 nan 0.000 0.432 14 E N -0.225 119.779 120.200 -0.327 0.000 2.077 14 E HA -0.202 4.146 4.350 -0.002 0.000 0.193 14 E C 1.671 178.263 176.600 -0.014 0.000 0.989 14 E CA 1.225 57.562 56.400 -0.106 0.000 0.800 14 E CB -0.202 29.471 29.700 -0.045 0.000 0.746 14 E HN 0.606 nan 8.360 nan 0.000 0.452 15 N N 0.323 119.000 118.700 -0.039 0.000 2.573 15 N HA -0.094 4.645 4.740 -0.002 0.000 0.187 15 N C 1.079 176.613 175.510 0.040 0.000 1.107 15 N CA 0.915 53.972 53.050 0.012 0.000 0.918 15 N CB 0.160 38.657 38.487 0.017 0.000 0.966 15 N HN 0.130 nan 8.380 nan 0.000 0.448 16 A N -0.301 122.534 122.820 0.025 0.000 2.192 16 A HA 0.141 4.460 4.320 -0.002 0.000 0.208 16 A C 0.720 178.369 177.584 0.109 0.000 1.220 16 A CA 0.127 52.227 52.037 0.104 0.000 0.900 16 A CB 0.606 19.753 19.000 0.244 0.000 0.937 16 A HN -0.037 nan 8.150 nan 0.000 0.487 17 E N 0.448 120.703 120.200 0.093 0.000 2.222 17 E HA 0.456 4.805 4.350 -0.002 0.000 0.267 17 E C -1.013 175.711 176.600 0.207 0.000 0.963 17 E CA -0.237 56.269 56.400 0.175 0.000 0.837 17 E CB 1.277 31.111 29.700 0.225 0.000 1.183 17 E HN 0.109 nan 8.360 nan 0.000 0.403 18 T N 0.590 115.232 114.554 0.146 0.000 2.749 18 T HA 0.216 4.564 4.350 -0.002 0.000 0.287 18 T C 0.140 174.765 174.700 -0.125 0.000 0.970 18 T CA -0.522 61.600 62.100 0.036 0.000 0.980 18 T CB 1.302 70.173 68.868 0.005 0.000 0.924 18 T HN 0.213 nan 8.240 nan 0.000 0.456 19 V N 3.764 123.488 119.914 -0.317 0.000 2.715 19 V HA 0.496 4.615 4.120 -0.002 0.000 0.299 19 V C 1.312 177.159 176.094 -0.412 0.000 1.054 19 V CA 1.688 63.520 62.300 -0.779 0.000 1.077 19 V CB 0.408 31.752 31.823 -0.798 0.000 0.972 19 V HN 1.206 nan 8.190 nan 0.000 0.484 20 G N 3.877 112.432 108.800 -0.409 0.000 2.225 20 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.254 20 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.254 20 G C 0.445 175.252 174.900 -0.154 0.000 0.988 20 G CA 0.596 45.560 45.100 -0.227 0.000 0.625 20 G HN 1.102 nan 8.290 nan 0.000 0.527 21 V N -0.152 119.676 119.914 -0.144 0.000 2.854 21 V HA 0.541 4.659 4.120 -0.002 0.000 0.236 21 V C 2.720 178.789 176.094 -0.041 0.000 1.157 21 V CA 2.088 64.346 62.300 -0.071 0.000 1.187 21 V CB -0.049 31.751 31.823 -0.039 0.000 0.949 21 V HN 0.805 nan 8.190 nan 0.000 0.488 22 A N -0.446 122.365 122.820 -0.015 0.000 1.997 22 A HA 0.347 4.666 4.320 -0.002 0.000 0.212 22 A C 0.687 178.340 177.584 0.116 0.000 1.178 22 A CA 0.982 53.070 52.037 0.086 0.000 0.698 22 A CB 0.101 19.215 19.000 0.190 0.000 0.842 22 A HN 0.745 nan 8.150 nan 0.000 0.458 23 Y N -1.164 119.074 120.300 -0.103 0.000 2.592 23 Y HA 0.607 5.156 4.550 -0.003 0.000 0.334 23 Y C -1.382 174.363 175.900 -0.259 0.000 1.136 23 Y CA -1.564 56.397 58.100 -0.232 0.000 1.042 23 Y CB 0.575 38.848 38.460 -0.312 0.000 1.325 23 Y HN 0.201 nan 8.280 nan 0.000 0.457 24 N N 2.034 120.546 118.700 -0.314 0.000 2.697 24 N HA 0.697 5.436 4.740 -0.002 0.000 0.272 24 N C -1.986 173.379 175.510 -0.242 0.000 1.381 24 N CA -0.869 51.994 53.050 -0.312 0.000 0.797 24 N CB 2.284 40.636 38.487 -0.225 0.000 1.523 24 N HN 0.825 nan 8.380 nan 0.000 0.518 25 I N -0.426 120.057 120.570 -0.146 0.000 2.499 25 I HA 0.354 4.522 4.170 -0.002 0.000 0.288 25 I C -0.803 175.249 176.117 -0.108 0.000 1.048 25 I CA -0.621 60.605 61.300 -0.124 0.000 1.062 25 I CB 2.103 40.137 38.000 0.056 0.000 1.238 25 I HN 0.448 nan 8.210 nan 0.000 0.426 26 E N 5.436 125.541 120.200 -0.158 0.000 2.222 26 E HA 0.718 5.066 4.350 -0.002 0.000 0.267 26 E C -1.404 175.163 176.600 -0.056 0.000 0.884 26 E CA -0.808 55.554 56.400 -0.062 0.000 0.764 26 E CB 3.407 33.109 29.700 0.004 0.000 1.169 26 E HN 0.237 nan 8.360 nan 0.000 0.413 27 V N 2.366 122.307 119.914 0.044 0.000 2.760 27 V HA 0.455 4.574 4.120 -0.002 0.000 0.309 27 V C -0.646 175.519 176.094 0.117 0.000 1.077 27 V CA -0.887 61.489 62.300 0.127 0.000 0.910 27 V CB 2.165 34.098 31.823 0.184 0.000 1.008 27 V HN 0.584 nan 8.190 nan 0.000 0.424 28 K N 3.440 123.925 120.400 0.141 0.000 2.716 28 K HA 0.430 4.749 4.320 -0.002 0.000 0.249 28 K C -0.826 175.863 176.600 0.148 0.000 1.004 28 K CA -0.642 55.717 56.287 0.120 0.000 0.968 28 K CB 1.454 34.015 32.500 0.101 0.000 1.214 28 K HN 0.725 nan 8.250 nan 0.000 0.476 29 R N 3.770 124.357 120.500 0.144 0.000 2.205 29 R HA 0.091 4.430 4.340 -0.002 0.000 0.342 29 R C 0.082 176.461 176.300 0.132 0.000 1.058 29 R CA 0.169 56.376 56.100 0.178 0.000 0.904 29 R CB 0.590 30.985 30.300 0.157 0.000 1.089 29 R HN 0.779 nan 8.270 nan 0.000 0.471 30 Q N 2.167 122.061 119.800 0.156 0.000 1.985 30 Q HA 0.203 4.542 4.340 -0.002 0.000 0.199 30 Q C -0.875 175.183 176.000 0.097 0.000 0.776 30 Q CA -0.546 55.318 55.803 0.102 0.000 0.988 30 Q CB 0.619 29.411 28.738 0.090 0.000 1.224 30 Q HN 0.320 nan 8.270 nan 0.000 0.432 31 N N 0.916 119.696 118.700 0.134 0.000 2.324 31 N HA 0.277 5.016 4.740 -0.002 0.000 0.285 31 N C -2.567 172.953 175.510 0.017 0.000 1.076 31 N CA -1.587 51.519 53.050 0.093 0.000 0.864 31 N CB 2.524 41.099 38.487 0.147 0.000 1.632 31 N HN -0.169 nan 8.380 nan 0.000 0.478 32 P HA 0.226 nan 4.420 nan 0.000 0.245 32 P C 0.450 177.697 177.300 -0.088 0.000 1.206 32 P CA 0.449 63.460 63.100 -0.149 0.000 0.781 32 P CB 0.722 32.360 31.700 -0.103 0.000 0.994 33 S N -1.315 114.389 115.700 0.008 0.000 2.641 33 S HA 0.277 4.745 4.470 -0.002 0.000 0.239 33 S C 0.560 175.299 174.600 0.231 0.000 1.081 33 S CA 0.169 58.409 58.200 0.067 0.000 0.904 33 S CB -0.001 63.098 63.200 -0.169 0.000 0.803 33 S HN 0.067 nan 8.310 nan 0.000 0.510 34 M N 1.636 121.376 119.600 0.232 0.000 2.326 34 M HA 0.599 5.078 4.480 -0.002 0.000 0.306 34 M C -1.718 174.565 176.300 -0.028 0.000 1.054 34 M CA -0.888 54.482 55.300 0.117 0.000 0.922 34 M CB 1.557 34.221 32.600 0.107 0.000 1.632 34 M HN 0.209 nan 8.290 nan 0.000 0.436 35 I N 4.403 124.813 120.570 -0.268 0.000 2.498 35 I HA 0.515 4.684 4.170 -0.002 0.000 0.290 35 I C -1.881 174.120 176.117 -0.193 0.000 1.032 35 I CA -0.662 60.447 61.300 -0.318 0.000 1.073 35 I CB 1.360 38.968 38.000 -0.655 0.000 1.251 35 I HN 0.703 nan 8.210 nan 0.000 0.426 36 Y N 7.956 128.408 120.300 0.252 0.000 2.331 36 Y HA 0.603 5.153 4.550 -0.001 0.000 0.338 36 Y C -0.285 175.855 175.900 0.399 0.000 0.992 36 Y CA -0.531 57.789 58.100 0.366 0.000 1.121 36 Y CB 1.310 39.918 38.460 0.247 0.000 1.184 36 Y HN 0.488 nan 8.280 nan 0.000 0.469 37 F N -0.499 119.682 119.950 0.385 0.000 2.741 37 F HA 0.794 5.322 4.527 0.001 0.000 0.313 37 F C -1.248 174.677 175.800 0.208 0.000 1.153 37 F CA -1.197 56.956 58.000 0.254 0.000 0.931 37 F CB 1.691 40.827 39.000 0.226 0.000 1.335 37 F HN 0.251 nan 8.300 nan 0.000 0.460 38 S N 1.266 117.082 115.700 0.192 0.000 2.572 38 S HA 0.534 5.003 4.470 -0.002 0.000 0.274 38 S C -2.552 172.058 174.600 0.016 0.000 1.150 38 S CA -1.232 56.895 58.200 -0.121 0.000 0.944 38 S CB 2.072 65.196 63.200 -0.127 0.000 1.071 38 S HN 0.601 nan 8.310 nan 0.000 0.479 39 P HA 0.092 nan 4.420 nan 0.000 0.241 39 P C -0.073 177.089 177.300 -0.230 0.000 1.191 39 P CA 0.685 63.315 63.100 -0.783 0.000 0.771 39 P CB -0.280 30.329 31.700 -1.818 0.000 0.929 40 H N -1.118 117.910 119.070 -0.069 0.000 2.562 40 H HA 0.507 5.062 4.556 -0.002 0.000 0.249 40 H C 0.731 176.085 175.328 0.044 0.000 1.195 40 H CA -0.837 55.243 56.048 0.053 0.000 0.938 40 H CB 0.713 30.504 29.762 0.048 0.000 1.891 40 H HN 0.091 nan 8.280 nan 0.000 0.595 41 A N 0.405 123.308 122.820 0.139 0.000 2.336 41 A HA 0.654 4.972 4.320 -0.002 0.000 0.278 41 A C 1.437 179.018 177.584 -0.005 0.000 1.371 41 A CA 0.276 52.324 52.037 0.018 0.000 0.842 41 A CB -0.514 18.458 19.000 -0.046 0.000 1.363 41 A HN 0.563 nan 8.150 nan 0.000 0.517 42 G N -0.903 107.848 108.800 -0.082 0.000 2.651 42 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.315 42 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.315 42 G C 1.241 176.071 174.900 -0.117 0.000 1.258 42 G CA 1.030 46.070 45.100 -0.100 0.000 1.002 42 G HN 1.994 nan 8.290 nan 0.000 0.551 43 G N -0.254 108.483 108.800 -0.105 0.000 2.920 43 G HA2 0.351 4.310 3.960 -0.002 0.000 0.208 43 G HA3 0.351 4.310 3.960 -0.002 0.000 0.208 43 G C 1.661 176.517 174.900 -0.074 0.000 1.159 43 G CA 1.092 46.112 45.100 -0.134 0.000 0.784 43 G HN 0.696 nan 8.290 nan 0.000 0.535 44 I N 0.060 120.636 120.570 0.011 0.000 2.060 44 I HA -0.025 4.144 4.170 -0.002 0.000 0.233 44 I C 0.877 177.015 176.117 0.034 0.000 1.054 44 I CA 1.056 62.399 61.300 0.071 0.000 1.318 44 I CB -0.084 38.032 38.000 0.192 0.000 1.054 44 I HN 0.039 nan 8.210 nan 0.000 0.395 45 E N 1.004 121.240 120.200 0.060 0.000 2.121 45 E HA 0.309 4.658 4.350 -0.002 0.000 0.255 45 E C -0.968 175.595 176.600 -0.063 0.000 0.906 45 E CA -0.388 56.032 56.400 0.033 0.000 0.745 45 E CB 1.647 31.432 29.700 0.142 0.000 1.155 45 E HN -0.009 nan 8.360 nan 0.000 0.424 46 V N 2.771 122.529 119.914 -0.260 0.000 2.529 46 V HA 0.242 4.361 4.120 -0.002 0.000 0.292 46 V C 1.432 177.451 176.094 -0.125 0.000 1.028 46 V CA 1.550 63.596 62.300 -0.423 0.000 1.074 46 V CB 0.683 31.819 31.823 -1.145 0.000 0.958 46 V HN 1.060 nan 8.190 nan 0.000 0.481 47 G N 3.840 112.663 108.800 0.040 0.000 2.201 47 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.212 47 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.212 47 G C 0.865 175.879 174.900 0.190 0.000 0.994 47 G CA 0.743 46.036 45.100 0.323 0.000 0.644 47 G HN 0.941 nan 8.290 nan 0.000 0.508 48 T N -2.119 112.469 114.554 0.056 0.000 2.851 48 T HA 0.020 4.369 4.350 -0.002 0.000 0.262 48 T C 2.207 176.804 174.700 -0.172 0.000 1.043 48 T CA 2.365 64.453 62.100 -0.021 0.000 1.140 48 T CB -0.673 68.197 68.868 0.003 0.000 0.872 48 T HN 0.239 nan 8.240 nan 0.000 0.446 49 T N 2.427 116.858 114.554 -0.206 0.000 2.570 49 T HA -0.174 4.175 4.350 -0.002 0.000 0.266 49 T C 1.926 176.305 174.700 -0.535 0.000 1.071 49 T CA 2.196 64.035 62.100 -0.436 0.000 1.172 49 T CB -0.584 68.044 68.868 -0.399 0.000 0.864 49 T HN 0.510 nan 8.240 nan 0.000 0.421 50 E N 0.677 120.751 120.200 -0.210 0.000 2.085 50 E HA -0.072 4.277 4.350 -0.002 0.000 0.194 50 E C 2.005 178.682 176.600 0.129 0.000 0.994 50 E CA 0.577 56.973 56.400 -0.006 0.000 0.801 50 E CB -0.496 29.264 29.700 0.100 0.000 0.743 50 E HN 0.254 nan 8.360 nan 0.000 0.453 51 L N 0.403 121.630 121.223 0.007 0.000 2.046 51 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 51 L C 1.917 178.505 176.870 -0.469 0.000 1.077 51 L CA 1.561 56.222 54.840 -0.298 0.000 0.747 51 L CB -0.246 41.547 42.059 -0.444 0.000 0.896 51 L HN 0.159 nan 8.230 nan 0.000 0.432 52 I N -1.897 118.359 120.570 -0.522 0.000 2.315 52 I HA -0.280 3.888 4.170 -0.002 0.000 0.248 52 I C 2.141 178.162 176.117 -0.160 0.000 1.117 52 I CA 0.625 61.610 61.300 -0.526 0.000 1.404 52 I CB -0.375 37.358 38.000 -0.446 0.000 1.071 52 I HN 0.237 nan 8.210 nan 0.000 0.419 53 Y N 0.986 121.201 120.300 -0.142 0.000 2.097 53 Y HA -0.293 4.255 4.550 -0.003 0.000 0.282 53 Y C 2.811 178.663 175.900 -0.079 0.000 1.152 53 Y CA 1.457 59.516 58.100 -0.069 0.000 1.136 53 Y CB -1.004 37.445 38.460 -0.018 0.000 0.975 53 Y HN 0.100 nan 8.280 nan 0.000 0.498 54 R N 0.347 120.909 120.500 0.104 0.000 2.073 54 R HA -0.096 4.243 4.340 -0.002 0.000 0.234 54 R C 2.224 178.435 176.300 -0.149 0.000 1.134 54 R CA 1.535 57.631 56.100 -0.007 0.000 0.952 54 R CB -1.062 29.220 30.300 -0.030 0.000 0.850 54 R HN 0.172 nan 8.270 nan 0.000 0.433 55 V N -0.246 119.494 119.914 -0.290 0.000 2.295 55 V HA -0.227 3.891 4.120 -0.002 0.000 0.246 55 V C 2.349 178.256 176.094 -0.312 0.000 1.049 55 V CA 1.822 63.885 62.300 -0.396 0.000 1.024 55 V CB -0.463 30.976 31.823 -0.641 0.000 0.648 55 V HN 0.169 nan 8.190 nan 0.000 0.447 56 V N -0.026 119.771 119.914 -0.194 0.000 2.287 56 V HA -0.334 3.785 4.120 -0.002 0.000 0.248 56 V C 2.434 178.534 176.094 0.009 0.000 1.053 56 V CA 2.395 64.689 62.300 -0.009 0.000 1.027 56 V CB -0.716 31.165 31.823 0.096 0.000 0.646 56 V HN 0.630 nan 8.190 nan 0.000 0.447 57 E N -0.047 120.149 120.200 -0.007 0.000 2.097 57 E HA -0.230 4.118 4.350 -0.002 0.000 0.196 57 E C 2.141 178.735 176.600 -0.009 0.000 1.000 57 E CA 1.468 57.865 56.400 -0.005 0.000 0.804 57 E CB -0.255 29.440 29.700 -0.008 0.000 0.740 57 E HN 0.528 nan 8.360 nan 0.000 0.454 58 L N 0.307 121.508 121.223 -0.036 0.000 2.217 58 L HA -0.091 4.248 4.340 -0.002 0.000 0.211 58 L C 2.466 179.340 176.870 0.006 0.000 1.107 58 L CA 1.448 56.271 54.840 -0.027 0.000 0.783 58 L CB -0.431 41.592 42.059 -0.060 0.000 0.919 58 L HN 0.323 nan 8.230 nan 0.000 0.442 59 T N -5.367 109.200 114.554 0.023 0.000 2.990 59 T HA 0.239 4.588 4.350 -0.002 0.000 0.249 59 T C 1.554 176.329 174.700 0.125 0.000 1.039 59 T CA 0.487 62.646 62.100 0.097 0.000 1.036 59 T CB 0.712 69.678 68.868 0.164 0.000 0.994 59 T HN 0.333 nan 8.240 nan 0.000 0.489 60 G N 1.510 110.373 108.800 0.106 0.000 2.175 60 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.265 60 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.265 60 G C 0.548 175.548 174.900 0.165 0.000 0.979 60 G CA 0.066 45.232 45.100 0.110 0.000 0.663 60 G HN 1.044 nan 8.290 nan 0.000 0.533 61 G N -0.021 108.939 108.800 0.267 0.000 2.614 61 G HA2 0.483 4.441 3.960 -0.002 0.000 0.239 61 G HA3 0.483 4.441 3.960 -0.002 0.000 0.239 61 G C 0.588 175.654 174.900 0.277 0.000 1.240 61 G CA 0.713 46.014 45.100 0.335 0.000 0.842 61 G HN 0.828 nan 8.290 nan 0.000 0.584 62 S N -0.813 115.024 115.700 0.229 0.000 2.584 62 S HA 0.291 4.760 4.470 -0.002 0.000 0.270 62 S C 0.112 174.831 174.600 0.198 0.000 1.346 62 S CA -0.307 58.014 58.200 0.201 0.000 1.018 62 S CB 1.126 64.474 63.200 0.246 0.000 0.899 62 S HN 0.606 nan 8.310 nan 0.000 0.542 63 L N 2.231 123.574 121.223 0.200 0.000 2.342 63 L HA 0.756 5.095 4.340 -0.002 0.000 0.271 63 L C -1.611 175.422 176.870 0.272 0.000 1.008 63 L CA -0.860 54.122 54.840 0.237 0.000 0.818 63 L CB 1.514 43.699 42.059 0.211 0.000 1.296 63 L HN 0.750 nan 8.230 nan 0.000 0.427 64 Y N 4.578 124.988 120.300 0.182 0.000 2.401 64 Y HA 0.637 5.187 4.550 -0.001 0.000 0.330 64 Y C -2.010 174.018 175.900 0.213 0.000 1.071 64 Y CA -0.790 57.414 58.100 0.173 0.000 1.049 64 Y CB 1.551 40.070 38.460 0.099 0.000 1.239 64 Y HN 0.501 nan 8.280 nan 0.000 0.437 65 L N 7.269 128.258 121.223 -0.390 0.000 2.376 65 L HA 0.415 4.754 4.340 -0.002 0.000 0.275 65 L C -1.332 175.332 176.870 -0.344 0.000 0.987 65 L CA -0.795 53.903 54.840 -0.237 0.000 0.828 65 L CB 2.033 44.012 42.059 -0.133 0.000 1.249 65 L HN 0.664 nan 8.230 nan 0.000 0.409 66 F N 3.685 123.526 119.950 -0.181 0.000 2.335 66 F HA 0.323 4.849 4.527 -0.003 0.000 0.365 66 F C 0.204 176.053 175.800 0.081 0.000 1.122 66 F CA -0.174 57.858 58.000 0.053 0.000 1.151 66 F CB 0.580 39.819 39.000 0.397 0.000 1.282 66 F HN 0.435 nan 8.300 nan 0.000 0.513 67 Q N 4.201 123.857 119.800 -0.240 0.000 2.257 67 Q HA 0.416 4.755 4.340 -0.002 0.000 0.255 67 Q C 0.305 176.238 176.000 -0.113 0.000 0.920 67 Q CA -0.807 54.917 55.803 -0.130 0.000 0.927 67 Q CB 1.740 30.399 28.738 -0.131 0.000 1.229 67 Q HN 0.830 nan 8.270 nan 0.000 0.433 68 G N 1.712 110.516 108.800 0.006 0.000 2.432 68 G HA2 0.342 4.301 3.960 -0.002 0.000 0.257 68 G HA3 0.342 4.301 3.960 -0.002 0.000 0.257 68 G C 0.259 175.146 174.900 -0.021 0.000 1.238 68 G CA -0.300 44.820 45.100 0.032 0.000 0.838 68 G HN 0.663 nan 8.290 nan 0.000 0.547 69 L N 1.209 122.424 121.223 -0.013 0.000 2.717 69 L HA 0.255 4.594 4.340 -0.002 0.000 0.239 69 L C 0.662 177.516 176.870 -0.027 0.000 1.086 69 L CA -0.146 54.671 54.840 -0.038 0.000 0.897 69 L CB -0.096 41.930 42.059 -0.055 0.000 1.214 69 L HN 0.310 nan 8.230 nan 0.000 0.508 70 L N 1.588 122.811 121.223 -0.001 0.000 2.467 70 L HA 0.074 4.413 4.340 -0.002 0.000 0.270 70 L C -0.935 175.927 176.870 -0.014 0.000 1.205 70 L CA -1.031 53.810 54.840 0.003 0.000 0.828 70 L CB -0.211 41.866 42.059 0.029 0.000 1.101 70 L HN -0.148 nan 8.230 nan 0.000 0.479 71 P HA -0.075 nan 4.420 nan 0.000 0.218 71 P C -0.095 177.195 177.300 -0.015 0.000 1.149 71 P CA 0.902 63.989 63.100 -0.022 0.000 0.817 71 P CB 0.216 31.908 31.700 -0.013 0.000 0.785 72 S N -2.844 112.857 115.700 0.001 0.000 2.541 72 S HA 0.586 5.055 4.470 -0.002 0.000 0.271 72 S C 0.348 174.963 174.600 0.025 0.000 1.133 72 S CA -0.186 58.021 58.200 0.011 0.000 0.876 72 S CB 1.450 64.659 63.200 0.014 0.000 1.105 72 S HN 0.294 nan 8.310 nan 0.000 0.470 73 G N 2.016 110.834 108.800 0.030 0.000 2.256 73 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.272 73 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.272 73 G C 0.428 175.363 174.900 0.058 0.000 1.076 73 G CA 0.114 45.240 45.100 0.042 0.000 0.882 73 G HN 0.722 nan 8.290 nan 0.000 0.497 74 N N 0.338 119.067 118.700 0.049 0.000 2.459 74 N HA -0.090 4.649 4.740 -0.002 0.000 0.181 74 N C 2.524 178.094 175.510 0.100 0.000 1.046 74 N CA 1.211 54.305 53.050 0.073 0.000 0.904 74 N CB -0.094 38.419 38.487 0.043 0.000 0.964 74 N HN 0.734 nan 8.380 nan 0.000 0.444 75 S N 2.073 117.816 115.700 0.072 0.000 2.389 75 S HA -0.277 4.192 4.470 -0.002 0.000 0.231 75 S C 1.815 176.486 174.600 0.118 0.000 1.052 75 S CA 1.283 59.523 58.200 0.067 0.000 1.053 75 S CB -0.591 62.628 63.200 0.031 0.000 0.886 75 S HN 0.569 nan 8.310 nan 0.000 0.456 76 R N 1.688 122.265 120.500 0.129 0.000 2.241 76 R HA 0.097 4.436 4.340 -0.002 0.000 0.224 76 R C 1.574 178.053 176.300 0.299 0.000 1.101 76 R CA 1.230 57.432 56.100 0.169 0.000 0.995 76 R CB -0.722 29.664 30.300 0.142 0.000 0.870 76 R HN 0.465 nan 8.270 nan 0.000 0.463 77 L N 0.729 122.122 121.223 0.284 0.000 2.607 77 L HA 0.176 4.515 4.340 -0.002 0.000 0.228 77 L C 0.815 177.884 176.870 0.332 0.000 1.123 77 L CA -0.416 54.622 54.840 0.329 0.000 0.890 77 L CB -0.281 41.968 42.059 0.317 0.000 1.103 77 L HN 0.274 nan 8.230 nan 0.000 0.468 78 H N 1.747 120.911 119.070 0.157 0.000 2.878 78 H HA 0.238 4.793 4.556 -0.001 0.000 0.290 78 H C -1.166 174.244 175.328 0.137 0.000 1.065 78 H CA 0.002 56.065 56.048 0.025 0.000 1.477 78 H CB 1.051 30.733 29.762 -0.134 0.000 1.484 78 H HN -0.165 nan 8.280 nan 0.000 0.504 79 V N 5.989 125.901 119.914 -0.005 0.000 2.357 79 V HA 0.026 4.145 4.120 -0.002 0.000 0.284 79 V C 0.882 177.017 176.094 0.068 0.000 1.018 79 V CA -0.722 61.643 62.300 0.108 0.000 0.841 79 V CB 1.522 33.438 31.823 0.155 0.000 0.991 79 V HN 0.855 nan 8.190 nan 0.000 0.437 80 T N 3.603 118.131 114.554 -0.044 0.000 2.937 80 T HA 0.008 4.356 4.350 -0.002 0.000 0.316 80 T C 1.586 176.309 174.700 0.038 0.000 1.079 80 T CA 0.646 62.722 62.100 -0.040 0.000 1.131 80 T CB 0.735 69.546 68.868 -0.096 0.000 1.000 80 T HN 0.840 nan 8.240 nan 0.000 0.549 81 S N 2.372 118.113 115.700 0.069 0.000 2.368 81 S HA -0.188 4.281 4.470 -0.002 0.000 0.226 81 S C 2.363 177.028 174.600 0.108 0.000 1.044 81 S CA 2.128 60.368 58.200 0.066 0.000 1.062 81 S CB -0.842 62.375 63.200 0.027 0.000 0.931 81 S HN 1.027 nan 8.310 nan 0.000 0.440 82 T N -0.621 113.968 114.554 0.059 0.000 3.025 82 T HA -0.110 4.239 4.350 -0.002 0.000 0.270 82 T C 1.149 176.011 174.700 0.270 0.000 1.126 82 T CA 1.376 63.548 62.100 0.120 0.000 1.105 82 T CB -0.570 68.356 68.868 0.097 0.000 0.884 82 T HN 0.697 nan 8.240 nan 0.000 0.522 83 H N -1.656 117.477 119.070 0.105 0.000 2.750 83 H HA 0.325 4.880 4.556 -0.002 0.000 0.263 83 H C -0.129 175.234 175.328 0.059 0.000 0.964 83 H CA -0.810 55.283 56.048 0.074 0.000 1.205 83 H CB 0.285 30.090 29.762 0.073 0.000 1.454 83 H HN 0.352 nan 8.280 nan 0.000 0.503 84 F N 4.287 124.276 119.950 0.065 0.000 2.487 84 F HA 0.004 4.530 4.527 -0.001 0.000 0.364 84 F C 0.182 175.944 175.800 -0.065 0.000 1.126 84 F CA -0.524 57.452 58.000 -0.040 0.000 1.135 84 F CB 0.394 39.351 39.000 -0.072 0.000 1.127 84 F HN 0.159 nan 8.300 nan 0.000 0.559 85 D N 3.564 123.732 120.400 -0.386 0.000 2.650 85 D HA 0.004 4.643 4.640 -0.002 0.000 0.265 85 D C 0.045 176.126 176.300 -0.364 0.000 1.339 85 D CA -0.268 53.580 54.000 -0.254 0.000 0.816 85 D CB -0.374 40.340 40.800 -0.145 0.000 1.091 85 D HN 0.365 nan 8.370 nan 0.000 0.483 86 E N 2.604 122.402 120.200 -0.670 0.000 2.493 86 E HA -0.028 4.321 4.350 -0.002 0.000 0.255 86 E C -1.331 175.166 176.600 -0.173 0.000 0.999 86 E CA -0.962 55.193 56.400 -0.407 0.000 0.934 86 E CB 1.411 30.878 29.700 -0.388 0.000 0.940 86 E HN 0.055 nan 8.360 nan 0.000 0.473 87 P HA -0.129 nan 4.420 nan 0.000 0.221 87 P C 1.439 178.720 177.300 -0.032 0.000 1.150 87 P CA 1.089 64.154 63.100 -0.059 0.000 0.800 87 P CB 0.122 31.804 31.700 -0.030 0.000 0.787 88 M N -0.321 119.300 119.600 0.034 0.000 2.132 88 M HA -0.081 4.398 4.480 -0.002 0.000 0.263 88 M C 2.377 178.639 176.300 -0.063 0.000 1.065 88 M CA 1.950 57.294 55.300 0.074 0.000 1.122 88 M CB -0.927 31.805 32.600 0.220 0.000 1.365 88 M HN -0.087 nan 8.290 nan 0.000 0.411 89 A N 0.049 122.699 122.820 -0.283 0.000 1.908 89 A HA -0.123 4.195 4.320 -0.002 0.000 0.218 89 A C 2.212 179.528 177.584 -0.447 0.000 1.181 89 A CA 1.776 53.317 52.037 -0.827 0.000 0.627 89 A CB -1.050 17.314 19.000 -1.061 0.000 0.818 89 A HN 0.317 nan 8.150 nan 0.000 0.445 90 V N -1.302 118.466 119.914 -0.244 0.000 2.343 90 V HA -0.290 3.829 4.120 -0.002 0.000 0.247 90 V C 2.634 178.658 176.094 -0.117 0.000 1.051 90 V CA 1.838 64.045 62.300 -0.156 0.000 1.036 90 V CB -1.154 30.607 31.823 -0.102 0.000 0.654 90 V HN 0.787 nan 8.190 nan 0.000 0.451 91 C N -0.184 119.062 119.300 -0.090 0.000 2.442 91 C HA -0.183 4.276 4.460 -0.002 0.000 0.279 91 C C 2.926 177.901 174.990 -0.026 0.000 1.237 91 C CA 1.240 60.234 59.018 -0.041 0.000 1.722 91 C CB -0.784 26.950 27.740 -0.010 0.000 2.056 91 C HN 0.508 nan 8.230 nan 0.000 0.469 92 M N 0.297 119.874 119.600 -0.038 0.000 2.113 92 M HA -0.179 4.300 4.480 -0.002 0.000 0.255 92 M C 2.100 178.444 176.300 0.074 0.000 1.073 92 M CA 1.828 57.144 55.300 0.027 0.000 1.091 92 M CB -1.520 31.040 32.600 -0.067 0.000 1.309 92 M HN 0.346 nan 8.290 nan 0.000 0.407 93 L N 0.109 121.257 121.223 -0.126 0.000 2.046 93 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 93 L C 2.780 179.662 176.870 0.020 0.000 1.077 93 L CA 2.298 57.070 54.840 -0.112 0.000 0.747 93 L CB -1.610 40.306 42.059 -0.237 0.000 0.896 93 L HN 0.488 nan 8.230 nan 0.000 0.432 94 S N -0.379 115.319 115.700 -0.004 0.000 2.419 94 S HA -0.200 4.269 4.470 -0.002 0.000 0.235 94 S C 1.595 176.205 174.600 0.015 0.000 1.019 94 S CA 1.014 59.217 58.200 0.004 0.000 0.982 94 S CB -0.207 62.985 63.200 -0.012 0.000 0.789 94 S HN 0.444 nan 8.310 nan 0.000 0.490 95 K N 0.376 120.794 120.400 0.029 0.000 2.397 95 K HA 0.205 4.524 4.320 -0.002 0.000 0.202 95 K C -0.679 175.803 176.600 -0.197 0.000 1.022 95 K CA -0.002 56.247 56.287 -0.063 0.000 1.141 95 K CB 0.207 32.650 32.500 -0.095 0.000 0.857 95 K HN 0.555 nan 8.250 nan 0.000 0.514 96 H N -0.750 118.315 119.070 -0.008 0.000 2.529 96 H HA 0.140 4.695 4.556 -0.002 0.000 0.348 96 H C 0.744 176.090 175.328 0.029 0.000 1.079 96 H CA -0.329 55.725 56.048 0.010 0.000 1.198 96 H CB 1.998 31.762 29.762 0.004 0.000 1.521 96 H HN -0.150 nan 8.280 nan 0.000 0.514 97 T N 1.366 116.011 114.554 0.151 0.000 2.720 97 T HA -0.093 4.256 4.350 -0.002 0.000 0.268 97 T C 0.304 175.099 174.700 0.158 0.000 1.037 97 T CA 1.365 63.548 62.100 0.138 0.000 1.144 97 T CB -0.004 68.959 68.868 0.158 0.000 0.864 97 T HN 0.571 nan 8.240 nan 0.000 0.444 98 D N -0.489 120.027 120.400 0.193 0.000 2.477 98 D HA 0.702 5.341 4.640 -0.002 0.000 0.234 98 D C -0.823 175.525 176.300 0.079 0.000 1.048 98 D CA -0.456 53.631 54.000 0.145 0.000 0.959 98 D CB 2.336 43.266 40.800 0.217 0.000 1.408 98 D HN 0.258 nan 8.370 nan 0.000 0.496 99 A N 0.328 123.163 122.820 0.026 0.000 2.589 99 A HA 0.609 4.928 4.320 -0.002 0.000 0.296 99 A C -1.642 175.933 177.584 -0.016 0.000 1.062 99 A CA -0.570 51.487 52.037 0.034 0.000 0.686 99 A CB 1.524 20.632 19.000 0.181 0.000 1.282 99 A HN 0.228 nan 8.150 nan 0.000 0.404 100 V N 1.884 121.770 119.914 -0.047 0.000 2.525 100 V HA 0.679 4.797 4.120 -0.002 0.000 0.299 100 V C 0.099 176.014 176.094 -0.298 0.000 1.034 100 V CA -0.255 61.949 62.300 -0.161 0.000 0.863 100 V CB 1.744 33.523 31.823 -0.073 0.000 0.999 100 V HN 1.239 nan 8.190 nan 0.000 0.423 101 S N 3.824 119.179 115.700 -0.575 0.000 2.537 101 S HA 0.869 5.338 4.470 -0.002 0.000 0.301 101 S C -1.117 173.096 174.600 -0.645 0.000 1.092 101 S CA -0.565 57.154 58.200 -0.801 0.000 1.048 101 S CB 1.512 64.165 63.200 -0.911 0.000 1.053 101 S HN 0.332 nan 8.310 nan 0.000 0.501 102 F N 1.730 121.451 119.950 -0.382 0.000 2.449 102 F HA 0.498 5.023 4.527 -0.003 0.000 0.342 102 F C 0.818 176.417 175.800 -0.335 0.000 1.127 102 F CA -0.533 57.352 58.000 -0.192 0.000 0.975 102 F CB 1.418 40.346 39.000 -0.119 0.000 1.146 102 F HN 0.606 nan 8.300 nan 0.000 0.444 103 H N 0.715 119.805 119.070 0.033 0.000 2.771 103 H HA 0.733 5.287 4.556 -0.002 0.000 0.367 103 H C -0.277 175.100 175.328 0.080 0.000 1.172 103 H CA -1.086 54.989 56.048 0.046 0.000 1.186 103 H CB 2.434 32.162 29.762 -0.056 0.000 1.790 103 H HN 0.779 nan 8.280 nan 0.000 0.556 104 G N 0.780 109.720 108.800 0.235 0.000 2.495 104 G HA2 0.479 4.438 3.960 -0.002 0.000 0.318 104 G HA3 0.479 4.438 3.960 -0.002 0.000 0.318 104 G C -1.645 173.372 174.900 0.196 0.000 1.257 104 G CA -0.533 44.664 45.100 0.163 0.000 0.962 104 G HN 0.516 nan 8.290 nan 0.000 0.483 105 Y N -0.426 119.908 120.300 0.058 0.000 2.602 105 Y HA 0.738 5.287 4.550 -0.002 0.000 0.342 105 Y C -0.206 175.772 175.900 0.130 0.000 1.029 105 Y CA -1.720 56.438 58.100 0.096 0.000 1.080 105 Y CB 1.810 40.355 38.460 0.142 0.000 1.284 105 Y HN 0.422 nan 8.280 nan 0.000 0.485 106 K N 2.118 122.643 120.400 0.208 0.000 2.276 106 K HA 0.209 4.528 4.320 -0.002 0.000 0.285 106 K C -1.587 175.063 176.600 0.082 0.000 1.062 106 K CA -0.110 56.228 56.287 0.086 0.000 0.918 106 K CB 0.308 32.885 32.500 0.128 0.000 1.055 106 K HN 0.894 nan 8.250 nan 0.000 0.477 107 D N 3.963 124.319 120.400 -0.073 0.000 2.318 107 D HA 0.087 4.725 4.640 -0.002 0.000 0.233 107 D C -0.375 175.901 176.300 -0.040 0.000 1.348 107 D CA -0.327 53.691 54.000 0.030 0.000 0.983 107 D CB 0.916 41.772 40.800 0.094 0.000 1.416 107 D HN 0.487 nan 8.370 nan 0.000 0.558 108 D N 1.572 121.951 120.400 -0.035 0.000 2.363 108 D HA -0.048 4.591 4.640 -0.002 0.000 0.220 108 D C 0.765 176.818 176.300 -0.411 0.000 0.994 108 D CA 0.677 54.488 54.000 -0.315 0.000 0.890 108 D CB 0.517 41.037 40.800 -0.467 0.000 0.906 108 D HN 0.532 nan 8.370 nan 0.000 0.530 109 Y N 0.054 120.311 120.300 -0.072 0.000 2.535 109 Y HA 0.177 4.726 4.550 -0.002 0.000 0.266 109 Y C 0.786 176.663 175.900 -0.039 0.000 1.088 109 Y CA -0.186 57.882 58.100 -0.052 0.000 1.285 109 Y CB 0.305 38.746 38.460 -0.030 0.000 1.166 109 Y HN -0.210 nan 8.280 nan 0.000 0.525 110 N N 1.453 120.222 118.700 0.115 0.000 2.372 110 N HA 0.193 4.932 4.740 -0.002 0.000 0.291 110 N C -0.922 174.595 175.510 0.012 0.000 1.024 110 N CA -0.530 52.561 53.050 0.068 0.000 0.873 110 N CB 1.476 40.023 38.487 0.099 0.000 1.206 110 N HN 0.086 nan 8.380 nan 0.000 0.486 111 K N 1.940 122.344 120.400 0.008 0.000 2.310 111 K HA 0.244 4.563 4.320 -0.002 0.000 0.290 111 K C -0.512 176.124 176.600 0.060 0.000 1.077 111 K CA -0.233 56.054 56.287 0.000 0.000 0.922 111 K CB 0.249 32.750 32.500 0.002 0.000 1.057 111 K HN 0.397 nan 8.250 nan 0.000 0.479 112 N N 1.185 119.936 118.700 0.085 0.000 2.405 112 N HA 0.310 5.049 4.740 -0.002 0.000 0.274 112 N C -1.728 173.917 175.510 0.226 0.000 1.170 112 N CA -0.392 52.755 53.050 0.162 0.000 0.848 112 N CB 2.341 40.951 38.487 0.204 0.000 1.629 112 N HN 0.240 nan 8.380 nan 0.000 0.481 113 T N 1.871 116.569 114.554 0.241 0.000 2.824 113 T HA 0.542 4.891 4.350 -0.002 0.000 0.282 113 T C -0.386 174.442 174.700 0.213 0.000 0.993 113 T CA -0.415 61.850 62.100 0.276 0.000 0.967 113 T CB 0.746 69.791 68.868 0.296 0.000 0.960 113 T HN 0.223 nan 8.240 nan 0.000 0.441 114 L N 3.534 124.889 121.223 0.220 0.000 2.265 114 L HA 0.576 4.914 4.340 -0.002 0.000 0.289 114 L C -0.396 176.521 176.870 0.078 0.000 1.033 114 L CA -0.961 53.964 54.840 0.141 0.000 0.814 114 L CB 1.261 43.426 42.059 0.177 0.000 1.203 114 L HN 0.350 nan 8.230 nan 0.000 0.423 115 V N 2.473 122.411 119.914 0.041 0.000 2.394 115 V HA 0.790 4.909 4.120 -0.002 0.000 0.282 115 V C 0.600 176.686 176.094 -0.013 0.000 1.031 115 V CA -0.308 61.988 62.300 -0.006 0.000 0.881 115 V CB 0.991 32.797 31.823 -0.028 0.000 0.982 115 V HN 0.881 nan 8.190 nan 0.000 0.451 116 G N 2.026 110.807 108.800 -0.032 0.000 3.222 116 G HA2 0.902 4.861 3.960 -0.002 0.000 0.263 116 G HA3 0.902 4.861 3.960 -0.002 0.000 0.263 116 G C -0.129 174.742 174.900 -0.049 0.000 1.312 116 G CA -0.397 44.688 45.100 -0.026 0.000 0.934 116 G HN 1.559 nan 8.290 nan 0.000 0.577 117 G N -2.208 106.570 108.800 -0.037 0.000 2.555 117 G HA2 0.017 3.975 3.960 -0.002 0.000 0.686 117 G HA3 0.017 3.975 3.960 -0.002 0.000 0.686 117 G C 0.395 175.277 174.900 -0.031 0.000 1.275 117 G CA -0.140 44.937 45.100 -0.038 0.000 0.871 117 G HN 0.975 nan 8.290 nan 0.000 0.603 118 L N 0.038 121.248 121.223 -0.021 0.000 2.418 118 L HA 0.119 4.457 4.340 -0.002 0.000 0.218 118 L C 1.580 178.437 176.870 -0.021 0.000 1.125 118 L CA 0.323 55.154 54.840 -0.014 0.000 0.835 118 L CB -0.107 41.952 42.059 -0.001 0.000 0.953 118 L HN 0.516 nan 8.230 nan 0.000 0.454 119 N N 0.433 119.107 118.700 -0.043 0.000 2.739 119 N HA -0.009 4.730 4.740 -0.002 0.000 0.266 119 N C 0.859 176.318 175.510 -0.085 0.000 1.168 119 N CA 0.230 53.240 53.050 -0.067 0.000 1.055 119 N CB 0.712 39.127 38.487 -0.120 0.000 1.393 119 N HN 0.025 nan 8.380 nan 0.000 0.514 120 T N 1.224 115.750 114.554 -0.047 0.000 2.788 120 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 120 T C 1.478 176.149 174.700 -0.049 0.000 1.044 120 T CA 1.057 63.133 62.100 -0.041 0.000 1.139 120 T CB 0.120 68.977 68.868 -0.018 0.000 0.867 120 T HN 0.599 nan 8.240 nan 0.000 0.454 121 E N 0.489 120.669 120.200 -0.034 0.000 2.017 121 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 121 E C 2.168 178.701 176.600 -0.111 0.000 0.997 121 E CA 0.912 57.303 56.400 -0.015 0.000 0.804 121 E CB -0.176 29.587 29.700 0.105 0.000 0.757 121 E HN 0.240 nan 8.360 nan 0.000 0.448 122 L N 1.830 122.860 121.223 -0.322 0.000 2.083 122 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 122 L C 2.489 179.213 176.870 -0.243 0.000 1.083 122 L CA 1.723 56.283 54.840 -0.466 0.000 0.752 122 L CB -0.710 40.854 42.059 -0.825 0.000 0.899 122 L HN 0.102 nan 8.230 nan 0.000 0.433 123 R N -0.463 119.926 120.500 -0.185 0.000 2.080 123 R HA -0.213 4.126 4.340 -0.002 0.000 0.236 123 R C 1.950 178.196 176.300 -0.090 0.000 1.137 123 R CA 1.979 58.005 56.100 -0.123 0.000 0.943 123 R CB -0.393 29.851 30.300 -0.093 0.000 0.846 123 R HN 0.432 nan 8.270 nan 0.000 0.431 124 N N 0.877 119.534 118.700 -0.072 0.000 2.166 124 N HA -0.144 4.594 4.740 -0.002 0.000 0.186 124 N C 1.927 177.409 175.510 -0.046 0.000 1.019 124 N CA 1.238 54.260 53.050 -0.046 0.000 0.856 124 N CB -0.297 38.172 38.487 -0.029 0.000 0.993 124 N HN 0.287 nan 8.380 nan 0.000 0.426 125 L N 0.439 121.628 121.223 -0.056 0.000 2.046 125 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 125 L C 2.137 178.974 176.870 -0.055 0.000 1.077 125 L CA 0.839 55.653 54.840 -0.043 0.000 0.747 125 L CB -0.325 41.714 42.059 -0.033 0.000 0.896 125 L HN 0.111 nan 8.230 nan 0.000 0.432 126 I N -0.961 119.562 120.570 -0.078 0.000 2.252 126 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 126 I C 2.423 178.485 176.117 -0.092 0.000 1.102 126 I CA 0.958 62.206 61.300 -0.086 0.000 1.385 126 I CB -0.163 37.779 38.000 -0.097 0.000 1.064 126 I HN 0.019 nan 8.210 nan 0.000 0.414 127 V N -0.167 119.704 119.914 -0.071 0.000 2.295 127 V HA -0.298 3.820 4.120 -0.002 0.000 0.246 127 V C 2.579 178.641 176.094 -0.053 0.000 1.049 127 V CA 2.198 64.463 62.300 -0.057 0.000 1.024 127 V CB -0.592 31.209 31.823 -0.035 0.000 0.648 127 V HN 0.456 nan 8.190 nan 0.000 0.447 128 S N -0.386 115.288 115.700 -0.044 0.000 2.348 128 S HA -0.224 4.244 4.470 -0.002 0.000 0.221 128 S C 2.160 176.735 174.600 -0.043 0.000 1.033 128 S CA 1.511 59.691 58.200 -0.034 0.000 1.010 128 S CB -0.201 62.984 63.200 -0.024 0.000 0.891 128 S HN 0.464 nan 8.310 nan 0.000 0.442 129 K N 1.322 121.690 120.400 -0.053 0.000 2.057 129 K HA 0.043 4.362 4.320 -0.002 0.000 0.207 129 K C 2.166 178.708 176.600 -0.096 0.000 1.049 129 K CA 0.933 57.183 56.287 -0.061 0.000 0.931 129 K CB -1.087 31.379 32.500 -0.057 0.000 0.714 129 K HN 0.431 nan 8.250 nan 0.000 0.440 130 L N 1.044 122.183 121.223 -0.140 0.000 1.989 130 L HA -0.243 4.096 4.340 -0.002 0.000 0.211 130 L C 2.037 178.843 176.870 -0.106 0.000 1.071 130 L CA 1.574 56.297 54.840 -0.195 0.000 0.749 130 L CB -0.667 41.231 42.059 -0.268 0.000 0.890 130 L HN 0.341 nan 8.230 nan 0.000 0.431 131 N N -0.508 118.152 118.700 -0.066 0.000 2.205 131 N HA -0.206 4.533 4.740 -0.002 0.000 0.186 131 N C 1.905 177.401 175.510 -0.024 0.000 1.015 131 N CA 1.377 54.408 53.050 -0.032 0.000 0.862 131 N CB -0.099 38.375 38.487 -0.021 0.000 0.986 131 N HN 0.365 nan 8.380 nan 0.000 0.429 132 S N 0.432 116.114 115.700 -0.030 0.000 2.481 132 S HA 0.028 4.497 4.470 -0.002 0.000 0.231 132 S C 1.346 175.936 174.600 -0.017 0.000 0.996 132 S CA 0.686 58.874 58.200 -0.020 0.000 0.942 132 S CB 0.173 63.360 63.200 -0.021 0.000 0.768 132 S HN 0.079 nan 8.310 nan 0.000 0.520 133 K N 0.988 121.372 120.400 -0.027 0.000 2.410 133 K HA 0.302 4.621 4.320 -0.002 0.000 0.200 133 K C 1.202 177.806 176.600 0.005 0.000 1.023 133 K CA 0.461 56.739 56.287 -0.014 0.000 1.149 133 K CB -0.372 32.110 32.500 -0.030 0.000 0.859 133 K HN 0.560 nan 8.250 nan 0.000 0.514 134 G N 1.831 110.634 108.800 0.005 0.000 2.176 134 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.252 134 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.252 134 G C 0.002 174.922 174.900 0.033 0.000 1.024 134 G CA -0.002 45.110 45.100 0.019 0.000 0.755 134 G HN 0.319 nan 8.290 nan 0.000 0.507 135 I N 0.957 121.541 120.570 0.023 0.000 2.377 135 I HA 0.601 4.769 4.170 -0.002 0.000 0.293 135 I C 0.904 177.044 176.117 0.038 0.000 0.987 135 I CA -0.635 60.696 61.300 0.051 0.000 1.185 135 I CB 1.843 39.865 38.000 0.037 0.000 1.341 135 I HN 0.272 nan 8.210 nan 0.000 0.455 136 A N 5.602 128.465 122.820 0.071 0.000 2.491 136 A HA 0.696 5.015 4.320 -0.002 0.000 0.261 136 A C -0.021 177.609 177.584 0.077 0.000 1.101 136 A CA 0.075 52.153 52.037 0.068 0.000 0.772 136 A CB -0.131 18.916 19.000 0.080 0.000 1.043 136 A HN 0.863 nan 8.150 nan 0.000 0.501 137 A N 3.257 126.106 122.820 0.048 0.000 2.589 137 A HA 0.753 5.072 4.320 -0.002 0.000 0.296 137 A C -0.785 176.818 177.584 0.032 0.000 1.062 137 A CA -0.333 51.731 52.037 0.046 0.000 0.686 137 A CB 1.177 20.177 19.000 -0.001 0.000 1.282 137 A HN 1.130 nan 8.150 nan 0.000 0.404 138 E N 0.398 120.621 120.200 0.040 0.000 2.412 138 E HA 0.578 4.927 4.350 -0.002 0.000 0.279 138 E C -1.337 175.276 176.600 0.022 0.000 0.984 138 E CA -1.086 55.330 56.400 0.026 0.000 0.788 138 E CB 1.539 31.259 29.700 0.032 0.000 1.277 138 E HN 0.382 nan 8.360 nan 0.000 0.455 139 V N 1.347 121.266 119.914 0.008 0.000 2.485 139 V HA 0.289 4.408 4.120 -0.002 0.000 0.287 139 V C 0.630 176.730 176.094 0.009 0.000 1.022 139 V CA 0.226 62.527 62.300 0.002 0.000 1.067 139 V CB 0.389 32.208 31.823 -0.007 0.000 0.967 139 V HN 0.776 nan 8.190 nan 0.000 0.479 140 A N 4.472 127.302 122.820 0.016 0.000 2.462 140 A HA 0.483 4.802 4.320 -0.002 0.000 0.243 140 A C 1.139 178.718 177.584 -0.007 0.000 1.076 140 A CA 0.521 52.569 52.037 0.018 0.000 0.773 140 A CB 0.218 19.252 19.000 0.056 0.000 1.010 140 A HN 1.140 nan 8.150 nan 0.000 0.493 141 T N -2.534 112.003 114.554 -0.028 0.000 3.098 141 T HA 0.125 4.474 4.350 -0.002 0.000 0.256 141 T C 0.402 175.066 174.700 -0.059 0.000 0.921 141 T CA 0.638 62.717 62.100 -0.035 0.000 0.916 141 T CB 0.054 68.904 68.868 -0.029 0.000 1.246 141 T HN 0.442 nan 8.240 nan 0.000 0.511 142 D N 1.935 122.282 120.400 -0.088 0.000 2.392 142 D HA 0.237 4.876 4.640 -0.002 0.000 0.206 142 D C 0.960 177.144 176.300 -0.193 0.000 1.046 142 D CA 0.184 54.113 54.000 -0.119 0.000 0.865 142 D CB 0.787 41.521 40.800 -0.109 0.000 0.969 142 D HN 0.678 nan 8.370 nan 0.000 0.509 143 R N -1.503 118.840 120.500 -0.262 0.000 2.712 143 R HA 0.307 4.645 4.340 -0.002 0.000 0.272 143 R C -1.075 175.042 176.300 -0.304 0.000 1.032 143 R CA -0.622 55.214 56.100 -0.440 0.000 0.874 143 R CB 0.564 30.356 30.300 -0.848 0.000 1.256 143 R HN -0.232 nan 8.270 nan 0.000 0.468 144 F N -0.627 119.248 119.950 -0.124 0.000 3.018 144 F HA -0.245 4.281 4.527 -0.002 0.000 0.287 144 F C 1.432 177.168 175.800 -0.106 0.000 0.813 144 F CA 1.334 59.253 58.000 -0.136 0.000 1.209 144 F CB -2.540 36.355 39.000 -0.175 0.000 1.321 144 F HN 0.860 nan 8.300 nan 0.000 0.477 145 T N -2.528 112.062 114.554 0.060 0.000 2.995 145 T HA 0.335 4.684 4.350 -0.002 0.000 0.269 145 T C 1.596 176.301 174.700 0.009 0.000 1.091 145 T CA 0.906 63.017 62.100 0.019 0.000 1.128 145 T CB -0.237 68.626 68.868 -0.007 0.000 0.891 145 T HN 1.772 nan 8.240 nan 0.000 0.492 146 A N 1.280 124.108 122.820 0.013 0.000 2.640 146 A HA -0.173 4.146 4.320 -0.002 0.000 0.300 146 A C 1.511 179.093 177.584 -0.003 0.000 1.499 146 A CA 1.361 53.396 52.037 -0.004 0.000 0.759 146 A CB -2.575 16.408 19.000 -0.029 0.000 1.048 146 A HN 1.113 nan 8.150 nan 0.000 0.450 147 T N -2.980 111.575 114.554 0.001 0.000 3.040 147 T HA 0.240 4.589 4.350 -0.002 0.000 0.250 147 T C 0.390 175.095 174.700 0.009 0.000 1.058 147 T CA 0.649 62.751 62.100 0.002 0.000 0.988 147 T CB 0.002 68.870 68.868 -0.001 0.000 0.993 147 T HN 0.554 nan 8.240 nan 0.000 0.519 148 D N 3.708 124.116 120.400 0.014 0.000 2.358 148 D HA 0.132 4.771 4.640 -0.002 0.000 0.258 148 D C -1.164 175.152 176.300 0.027 0.000 1.223 148 D CA -2.173 51.840 54.000 0.022 0.000 0.886 148 D CB 1.780 42.597 40.800 0.028 0.000 1.120 148 D HN 0.097 nan 8.370 nan 0.000 0.482 149 P HA -0.115 nan 4.420 nan 0.000 0.223 149 P C 0.355 177.676 177.300 0.036 0.000 1.144 149 P CA 0.673 63.790 63.100 0.027 0.000 0.783 149 P CB 0.494 32.207 31.700 0.022 0.000 0.771 150 D N -1.093 119.333 120.400 0.044 0.000 2.317 150 D HA -0.046 4.593 4.640 -0.002 0.000 0.211 150 D C 0.929 177.273 176.300 0.073 0.000 0.966 150 D CA 0.438 54.474 54.000 0.060 0.000 0.876 150 D CB -0.694 40.150 40.800 0.074 0.000 0.927 150 D HN 0.162 nan 8.370 nan 0.000 0.519 151 N N 1.528 120.265 118.700 0.063 0.000 2.447 151 N HA -0.089 4.650 4.740 -0.002 0.000 0.263 151 N C 1.280 176.845 175.510 0.092 0.000 1.226 151 N CA -0.187 52.904 53.050 0.068 0.000 0.906 151 N CB 0.946 39.458 38.487 0.041 0.000 1.060 151 N HN -0.103 nan 8.380 nan 0.000 0.468 152 I N 5.215 125.861 120.570 0.127 0.000 2.229 152 I HA -0.252 3.917 4.170 -0.002 0.000 0.250 152 I C 2.089 178.327 176.117 0.202 0.000 1.096 152 I CA 1.321 62.711 61.300 0.150 0.000 1.358 152 I CB -0.407 37.710 38.000 0.196 0.000 1.047 152 I HN 0.520 nan 8.210 nan 0.000 0.422 153 V N 1.043 121.134 119.914 0.295 0.000 2.720 153 V HA -0.211 3.908 4.120 -0.002 0.000 0.256 153 V C 1.823 178.002 176.094 0.143 0.000 1.082 153 V CA 2.034 64.522 62.300 0.313 0.000 1.101 153 V CB -0.869 31.034 31.823 0.133 0.000 0.693 153 V HN 0.522 nan 8.190 nan 0.000 0.479 154 N N 0.154 118.907 118.700 0.088 0.000 2.336 154 N HA 0.098 4.836 4.740 -0.002 0.000 0.189 154 N C 1.243 176.778 175.510 0.041 0.000 1.113 154 N CA 0.265 53.346 53.050 0.051 0.000 0.858 154 N CB 0.003 38.512 38.487 0.036 0.000 0.970 154 N HN 0.527 nan 8.380 nan 0.000 0.471 155 R N 0.428 120.951 120.500 0.038 0.000 2.426 155 R HA 0.166 4.505 4.340 -0.002 0.000 0.263 155 R C 0.585 176.883 176.300 -0.003 0.000 0.961 155 R CA -0.213 55.894 56.100 0.011 0.000 1.086 155 R CB -0.328 29.971 30.300 -0.002 0.000 1.186 155 R HN 0.198 nan 8.270 nan 0.000 0.537 156 C N -1.871 117.440 119.300 0.018 0.000 2.633 156 C HA 0.481 4.939 4.460 -0.002 0.000 0.345 156 C C 2.223 177.236 174.990 0.037 0.000 1.384 156 C CA -0.552 58.485 59.018 0.031 0.000 2.418 156 C CB 0.597 28.374 27.740 0.060 0.000 2.425 156 C HN 0.423 nan 8.230 nan 0.000 0.705 157 A N 0.928 123.777 122.820 0.049 0.000 1.972 157 A HA -0.060 4.259 4.320 -0.002 0.000 0.219 157 A C 2.319 179.927 177.584 0.040 0.000 1.169 157 A CA 2.213 54.272 52.037 0.037 0.000 0.635 157 A CB -1.257 17.763 19.000 0.033 0.000 0.810 157 A HN 1.485 nan 8.150 nan 0.000 0.446 158 S N -1.409 114.324 115.700 0.055 0.000 2.515 158 S HA 0.272 4.741 4.470 -0.002 0.000 0.231 158 S C 1.570 176.195 174.600 0.041 0.000 0.987 158 S CA 1.176 59.408 58.200 0.053 0.000 0.936 158 S CB -0.719 62.526 63.200 0.074 0.000 0.766 158 S HN 1.934 nan 8.310 nan 0.000 0.528 159 G N 0.992 109.814 108.800 0.036 0.000 2.168 159 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.257 159 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.257 159 G C -0.109 174.808 174.900 0.028 0.000 0.997 159 G CA 0.575 45.693 45.100 0.029 0.000 0.708 159 G HN 0.606 nan 8.290 nan 0.000 0.520 160 K N 0.165 120.584 120.400 0.032 0.000 2.579 160 K HA 0.546 4.865 4.320 -0.002 0.000 0.250 160 K C 0.424 177.030 176.600 0.010 0.000 0.952 160 K CA -0.094 56.205 56.287 0.019 0.000 0.857 160 K CB 1.788 34.300 32.500 0.021 0.000 1.123 160 K HN 0.280 nan 8.250 nan 0.000 0.433 161 G N 0.913 109.714 108.800 0.002 0.000 2.667 161 G HA2 0.633 4.591 3.960 -0.002 0.000 0.310 161 G HA3 0.633 4.591 3.960 -0.002 0.000 0.310 161 G C -1.026 173.837 174.900 -0.061 0.000 1.259 161 G CA -0.495 44.599 45.100 -0.011 0.000 1.019 161 G HN 0.254 nan 8.290 nan 0.000 0.496 162 V N 0.100 119.956 119.914 -0.097 0.000 2.531 162 V HA 0.469 4.588 4.120 -0.002 0.000 0.301 162 V C -0.278 175.714 176.094 -0.171 0.000 1.034 162 V CA -0.647 61.571 62.300 -0.137 0.000 0.865 162 V CB 1.440 33.156 31.823 -0.178 0.000 0.995 162 V HN 0.818 nan 8.190 nan 0.000 0.424 163 Q N 3.454 123.166 119.800 -0.148 0.000 2.312 163 Q HA 0.714 5.053 4.340 -0.002 0.000 0.263 163 Q C -1.942 173.958 176.000 -0.167 0.000 0.995 163 Q CA -0.774 54.930 55.803 -0.165 0.000 0.853 163 Q CB 1.891 30.557 28.738 -0.121 0.000 1.300 163 Q HN 0.624 nan 8.270 nan 0.000 0.448 164 L N 3.310 124.410 121.223 -0.204 0.000 2.313 164 L HA 0.424 4.762 4.340 -0.002 0.000 0.283 164 L C -0.582 176.283 176.870 -0.009 0.000 1.013 164 L CA -0.197 54.579 54.840 -0.105 0.000 0.816 164 L CB 1.866 43.852 42.059 -0.120 0.000 1.236 164 L HN 0.587 nan 8.230 nan 0.000 0.419 165 E N 4.797 124.996 120.200 -0.002 0.000 2.155 165 E HA 0.513 4.862 4.350 -0.002 0.000 0.264 165 E C -0.994 175.777 176.600 0.285 0.000 0.886 165 E CA -0.256 56.135 56.400 -0.015 0.000 0.752 165 E CB 2.174 31.528 29.700 -0.576 0.000 1.133 165 E HN 0.420 nan 8.360 nan 0.000 0.414 166 I N 2.051 122.784 120.570 0.271 0.000 2.406 166 I HA 0.149 4.318 4.170 -0.002 0.000 0.290 166 I C 0.713 176.723 176.117 -0.179 0.000 0.999 166 I CA -0.885 60.507 61.300 0.153 0.000 1.124 166 I CB 1.807 39.878 38.000 0.118 0.000 1.289 166 I HN 0.324 nan 8.210 nan 0.000 0.441 167 S N 3.311 118.762 115.700 -0.416 0.000 2.572 167 S HA 0.036 4.505 4.470 -0.002 0.000 0.279 167 S C 1.348 175.706 174.600 -0.403 0.000 1.341 167 S CA -0.087 57.614 58.200 -0.832 0.000 1.043 167 S CB 1.291 64.191 63.200 -0.500 0.000 0.887 167 S HN 0.808 nan 8.310 nan 0.000 0.516 168 S N 3.436 118.938 115.700 -0.330 0.000 2.372 168 S HA -0.246 4.222 4.470 -0.002 0.000 0.227 168 S C 2.089 176.531 174.600 -0.263 0.000 1.044 168 S CA 1.177 59.288 58.200 -0.148 0.000 1.050 168 S CB -1.513 61.611 63.200 -0.127 0.000 0.901 168 S HN 1.258 nan 8.310 nan 0.000 0.447 169 A N 1.669 124.324 122.820 -0.276 0.000 1.883 169 A HA -0.199 4.119 4.320 -0.002 0.000 0.217 169 A C 2.348 179.778 177.584 -0.256 0.000 1.186 169 A CA 2.107 53.988 52.037 -0.261 0.000 0.624 169 A CB -1.131 17.758 19.000 -0.186 0.000 0.822 169 A HN 0.561 nan 8.150 nan 0.000 0.444 170 Q N -0.032 119.609 119.800 -0.266 0.000 2.061 170 Q HA -0.174 4.165 4.340 -0.002 0.000 0.204 170 Q C 2.155 177.693 176.000 -0.770 0.000 0.984 170 Q CA 2.213 57.790 55.803 -0.377 0.000 0.846 170 Q CB -0.282 28.297 28.738 -0.265 0.000 0.902 170 Q HN 0.696 nan 8.270 nan 0.000 0.421 171 R N -0.608 119.526 120.500 -0.610 0.000 2.092 171 R HA -0.006 4.333 4.340 -0.002 0.000 0.231 171 R C 2.463 178.726 176.300 -0.062 0.000 1.119 171 R CA 1.321 57.084 56.100 -0.562 0.000 0.970 171 R CB -0.251 30.076 30.300 0.045 0.000 0.864 171 R HN 0.215 nan 8.270 nan 0.000 0.440 172 R N 0.633 121.143 120.500 0.017 0.000 2.103 172 R HA -0.116 4.222 4.340 -0.002 0.000 0.242 172 R C 2.217 178.561 176.300 0.073 0.000 1.142 172 R CA 1.549 57.693 56.100 0.074 0.000 0.960 172 R CB -0.462 29.663 30.300 -0.291 0.000 0.858 172 R HN 0.212 nan 8.270 nan 0.000 0.439 173 A N 0.459 123.207 122.820 -0.119 0.000 2.216 173 A HA -0.099 4.220 4.320 -0.002 0.000 0.214 173 A C 1.382 178.990 177.584 0.041 0.000 1.160 173 A CA 0.840 52.839 52.037 -0.064 0.000 0.725 173 A CB -0.422 18.518 19.000 -0.100 0.000 0.784 173 A HN 0.166 nan 8.150 nan 0.000 0.472 174 F N -1.307 118.575 119.950 -0.113 0.000 2.661 174 F HA 0.235 4.761 4.527 -0.002 0.000 0.298 174 F C 0.104 175.520 175.800 -0.641 0.000 1.137 174 F CA -0.417 57.369 58.000 -0.356 0.000 1.454 174 F CB -0.578 38.083 39.000 -0.566 0.000 1.103 174 F HN 0.103 nan 8.300 nan 0.000 0.577 175 F N -0.667 119.387 119.950 0.174 0.000 2.546 175 F HA 0.430 4.955 4.527 -0.002 0.000 0.320 175 F C 0.448 176.274 175.800 0.043 0.000 1.076 175 F CA -1.608 56.432 58.000 0.066 0.000 0.928 175 F CB 0.725 39.773 39.000 0.079 0.000 1.189 175 F HN -0.345 nan 8.300 nan 0.000 0.465 176 Q N 1.232 121.156 119.800 0.207 0.000 2.386 176 Q HA 0.045 4.384 4.340 -0.002 0.000 0.282 176 Q C 0.161 176.220 176.000 0.098 0.000 1.050 176 Q CA 0.352 56.224 55.803 0.115 0.000 0.918 176 Q CB 0.101 28.887 28.738 0.080 0.000 1.266 176 Q HN 0.614 nan 8.270 nan 0.000 0.423 177 N N 1.994 120.729 118.700 0.059 0.000 2.681 177 N HA -0.261 4.478 4.740 -0.002 0.000 0.250 177 N C -0.800 174.725 175.510 0.025 0.000 1.133 177 N CA 1.160 54.230 53.050 0.033 0.000 0.732 177 N CB -1.216 37.284 38.487 0.022 0.000 1.107 177 N HN 0.774 nan 8.380 nan 0.000 0.559 178 N N -0.960 117.770 118.700 0.051 0.000 2.693 178 N HA -0.239 4.500 4.740 -0.002 0.000 0.249 178 N C -0.667 174.862 175.510 0.032 0.000 1.119 178 N CA 1.598 54.668 53.050 0.034 0.000 0.717 178 N CB -0.711 37.749 38.487 -0.045 0.000 1.071 178 N HN 0.687 nan 8.380 nan 0.000 0.555 179 D N 0.098 120.555 120.400 0.094 0.000 2.349 179 D HA 0.262 4.901 4.640 -0.002 0.000 0.232 179 D C 0.951 177.307 176.300 0.093 0.000 1.071 179 D CA -0.713 53.323 54.000 0.060 0.000 0.832 179 D CB 0.273 41.090 40.800 0.028 0.000 1.086 179 D HN 0.254 nan 8.370 nan 0.000 0.504 180 W N 4.470 125.656 121.300 -0.190 0.000 3.005 180 W HA 0.294 4.953 4.660 -0.001 0.000 0.374 180 W C -0.407 175.876 176.519 -0.393 0.000 1.076 180 W CA -0.490 56.586 57.345 -0.449 0.000 1.794 180 W CB -1.623 27.715 29.460 -0.203 0.000 1.113 180 W HN 0.312 nan 8.180 nan 0.000 0.584 181 S N 1.550 117.321 115.700 0.118 0.000 2.558 181 S HA -0.069 4.400 4.470 -0.002 0.000 0.291 181 S C 1.347 175.836 174.600 -0.185 0.000 1.306 181 S CA 0.412 58.596 58.200 -0.026 0.000 1.056 181 S CB 1.366 64.572 63.200 0.011 0.000 0.836 181 S HN 0.377 nan 8.310 nan 0.000 0.504 182 K N 2.528 122.813 120.400 -0.191 0.000 2.103 182 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 182 K C 2.263 178.772 176.600 -0.151 0.000 1.048 182 K CA 1.360 57.524 56.287 -0.205 0.000 0.930 182 K CB -0.897 31.508 32.500 -0.159 0.000 0.716 182 K HN 0.869 nan 8.250 nan 0.000 0.444 183 A N 1.296 124.054 122.820 -0.104 0.000 2.032 183 A HA -0.215 4.103 4.320 -0.002 0.000 0.221 183 A C 1.758 179.298 177.584 -0.072 0.000 1.165 183 A CA 2.108 54.102 52.037 -0.072 0.000 0.645 183 A CB -0.539 18.432 19.000 -0.049 0.000 0.807 183 A HN 0.479 nan 8.150 nan 0.000 0.453 184 N N -1.128 117.510 118.700 -0.104 0.000 2.236 184 N HA 0.066 4.805 4.740 -0.002 0.000 0.196 184 N C 1.326 176.777 175.510 -0.099 0.000 1.114 184 N CA 0.048 53.049 53.050 -0.082 0.000 0.859 184 N CB -0.166 38.280 38.487 -0.068 0.000 0.982 184 N HN 0.431 nan 8.380 nan 0.000 0.493 185 R N -1.022 119.366 120.500 -0.188 0.000 2.316 185 R HA 0.118 4.457 4.340 -0.002 0.000 0.202 185 R C 1.470 177.835 176.300 0.107 0.000 1.029 185 R CA 0.840 56.829 56.100 -0.185 0.000 1.018 185 R CB 0.017 30.135 30.300 -0.303 0.000 0.888 185 R HN 0.147 nan 8.270 nan 0.000 0.471 186 G N 0.214 109.036 108.800 0.036 0.000 2.777 186 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.211 186 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.211 186 G C 0.350 175.256 174.900 0.009 0.000 1.149 186 G CA -0.233 44.879 45.100 0.020 0.000 0.785 186 G HN 0.138 nan 8.290 nan 0.000 0.536 187 N N 1.579 120.310 118.700 0.051 0.000 2.602 187 N HA 0.280 5.018 4.740 -0.002 0.000 0.238 187 N C 0.045 175.593 175.510 0.063 0.000 1.084 187 N CA -0.070 53.008 53.050 0.047 0.000 0.952 187 N CB 1.610 40.130 38.487 0.055 0.000 1.244 187 N HN 0.167 nan 8.380 nan 0.000 0.512 188 V N -0.614 119.251 119.914 -0.081 0.000 2.834 188 V HA 0.671 4.790 4.120 -0.002 0.000 0.313 188 V C 0.979 177.026 176.094 -0.079 0.000 1.060 188 V CA -0.861 61.284 62.300 -0.259 0.000 0.989 188 V CB 1.301 32.637 31.823 -0.811 0.000 1.041 188 V HN 0.504 nan 8.190 nan 0.000 0.459 189 T N -0.021 114.518 114.554 -0.025 0.000 2.810 189 T HA 0.328 4.676 4.350 -0.002 0.000 0.277 189 T C 0.779 175.555 174.700 0.127 0.000 0.973 189 T CA 0.492 62.638 62.100 0.076 0.000 0.949 189 T CB 1.205 70.139 68.868 0.109 0.000 1.075 189 T HN 0.777 nan 8.240 nan 0.000 0.537 190 Q N -0.010 119.855 119.800 0.107 0.000 2.083 190 Q HA -0.025 4.314 4.340 -0.002 0.000 0.198 190 Q C 2.224 178.297 176.000 0.122 0.000 0.969 190 Q CA 1.967 57.830 55.803 0.100 0.000 0.838 190 Q CB -0.556 28.224 28.738 0.070 0.000 0.900 190 Q HN 0.892 nan 8.270 nan 0.000 0.436 191 E N -0.901 119.389 120.200 0.150 0.000 2.097 191 E HA -0.237 4.112 4.350 -0.002 0.000 0.196 191 E C 1.630 178.375 176.600 0.242 0.000 1.000 191 E CA 1.360 57.881 56.400 0.202 0.000 0.804 191 E CB -0.374 29.463 29.700 0.229 0.000 0.740 191 E HN 0.463 nan 8.360 nan 0.000 0.454 192 F N 0.999 120.985 119.950 0.061 0.000 2.065 192 F HA -0.253 4.272 4.527 -0.002 0.000 0.298 192 F C 1.849 177.515 175.800 -0.224 0.000 1.112 192 F CA 1.730 59.556 58.000 -0.290 0.000 1.212 192 F CB -0.260 38.510 39.000 -0.383 0.000 0.975 192 F HN 0.013 nan 8.300 nan 0.000 0.476 193 L N -0.062 121.172 121.223 0.019 0.000 2.017 193 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 193 L C 2.227 179.026 176.870 -0.118 0.000 1.073 193 L CA 1.561 56.361 54.840 -0.066 0.000 0.745 193 L CB -0.968 41.127 42.059 0.061 0.000 0.894 193 L HN 0.129 nan 8.230 nan 0.000 0.432 194 D N -0.804 119.578 120.400 -0.031 0.000 2.123 194 D HA -0.241 4.398 4.640 -0.002 0.000 0.196 194 D C 1.919 178.196 176.300 -0.038 0.000 0.992 194 D CA 1.363 55.353 54.000 -0.016 0.000 0.833 194 D CB -0.259 40.562 40.800 0.034 0.000 0.954 194 D HN 0.270 nan 8.370 nan 0.000 0.455 195 Y N 1.425 121.617 120.300 -0.180 0.000 2.114 195 Y HA -0.151 4.398 4.550 -0.002 0.000 0.284 195 Y C 2.350 178.090 175.900 -0.266 0.000 1.143 195 Y CA 1.682 59.675 58.100 -0.179 0.000 1.135 195 Y CB -0.529 37.820 38.460 -0.185 0.000 0.980 195 Y HN -0.045 nan 8.280 nan 0.000 0.499 196 A N -0.257 122.430 122.820 -0.222 0.000 1.933 196 A HA -0.225 4.093 4.320 -0.002 0.000 0.218 196 A C 2.079 179.556 177.584 -0.177 0.000 1.175 196 A CA 1.920 53.788 52.037 -0.282 0.000 0.628 196 A CB -0.768 17.912 19.000 -0.533 0.000 0.814 196 A HN 0.528 nan 8.150 nan 0.000 0.444 197 E N 0.458 120.570 120.200 -0.147 0.000 2.106 197 E HA -0.044 4.305 4.350 -0.002 0.000 0.192 197 E C 1.937 178.493 176.600 -0.073 0.000 0.984 197 E CA 1.506 57.852 56.400 -0.091 0.000 0.806 197 E CB -0.494 29.167 29.700 -0.065 0.000 0.750 197 E HN 0.458 nan 8.360 nan 0.000 0.458 198 A N 0.860 123.622 122.820 -0.096 0.000 1.902 198 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 198 A C 2.130 179.669 177.584 -0.074 0.000 1.181 198 A CA 1.565 53.541 52.037 -0.101 0.000 0.623 198 A CB -0.590 18.303 19.000 -0.177 0.000 0.818 198 A HN 0.347 nan 8.150 nan 0.000 0.443 199 I N 0.140 120.670 120.570 -0.068 0.000 2.252 199 I HA -0.199 3.970 4.170 -0.002 0.000 0.245 199 I C 2.372 178.508 176.117 0.031 0.000 1.102 199 I CA 1.890 63.189 61.300 -0.002 0.000 1.385 199 I CB -1.180 36.855 38.000 0.060 0.000 1.064 199 I HN 0.488 nan 8.210 nan 0.000 0.414 200 K N 1.494 121.890 120.400 -0.007 0.000 2.057 200 K HA -0.198 4.121 4.320 -0.002 0.000 0.207 200 K C 1.864 178.504 176.600 0.065 0.000 1.049 200 K CA 1.532 57.841 56.287 0.037 0.000 0.931 200 K CB 0.039 32.538 32.500 -0.001 0.000 0.714 200 K HN 0.355 nan 8.250 nan 0.000 0.440 201 E N 0.243 120.461 120.200 0.030 0.000 2.077 201 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 201 E C 2.023 178.655 176.600 0.053 0.000 0.989 201 E CA 1.003 57.425 56.400 0.036 0.000 0.800 201 E CB -0.135 29.571 29.700 0.009 0.000 0.746 201 E HN 0.443 nan 8.360 nan 0.000 0.452 202 A N 1.731 124.576 122.820 0.041 0.000 1.841 202 A HA -0.296 4.023 4.320 -0.002 0.000 0.216 202 A C 2.122 179.761 177.584 0.092 0.000 1.199 202 A CA 1.739 53.800 52.037 0.039 0.000 0.621 202 A CB -0.670 18.329 19.000 -0.001 0.000 0.835 202 A HN 0.252 nan 8.150 nan 0.000 0.445 203 E N -0.307 119.978 120.200 0.142 0.000 2.086 203 E HA -0.274 4.075 4.350 -0.002 0.000 0.205 203 E C 2.225 179.004 176.600 0.297 0.000 1.027 203 E CA 1.555 58.105 56.400 0.250 0.000 0.830 203 E CB -0.303 29.628 29.700 0.385 0.000 0.751 203 E HN 0.537 nan 8.360 nan 0.000 0.456 204 A N 1.123 124.080 122.820 0.228 0.000 1.865 204 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 204 A C 2.086 179.768 177.584 0.163 0.000 1.191 204 A CA 1.844 54.002 52.037 0.200 0.000 0.623 204 A CB -0.774 18.303 19.000 0.130 0.000 0.826 204 A HN 0.459 nan 8.150 nan 0.000 0.444 205 E N -1.678 118.593 120.200 0.119 0.000 2.130 205 E HA -0.273 4.076 4.350 -0.002 0.000 0.196 205 E C 1.807 178.468 176.600 0.102 0.000 0.998 205 E CA 1.701 58.156 56.400 0.091 0.000 0.806 205 E CB -0.294 29.446 29.700 0.067 0.000 0.738 205 E HN 0.714 nan 8.360 nan 0.000 0.459 206 Y N 0.054 120.325 120.300 -0.048 0.000 2.114 206 Y HA -0.283 4.265 4.550 -0.003 0.000 0.284 206 Y C 1.786 177.580 175.900 -0.177 0.000 1.143 206 Y CA 1.969 59.967 58.100 -0.171 0.000 1.135 206 Y CB -0.727 37.529 38.460 -0.340 0.000 0.980 206 Y HN 0.112 nan 8.280 nan 0.000 0.499 207 Y N -0.234 120.005 120.300 -0.102 0.000 2.314 207 Y HA 0.017 4.565 4.550 -0.003 0.000 0.293 207 Y C 2.749 178.569 175.900 -0.134 0.000 1.129 207 Y CA 1.073 59.050 58.100 -0.204 0.000 1.201 207 Y CB -1.121 37.310 38.460 -0.049 0.000 0.999 207 Y HN 0.195 nan 8.280 nan 0.000 0.541 208 G N 0.435 109.283 108.800 0.079 0.000 2.581 208 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.223 208 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.223 208 G C 1.686 176.580 174.900 -0.010 0.000 1.094 208 G CA 1.228 46.350 45.100 0.036 0.000 0.736 208 G HN 0.375 nan 8.290 nan 0.000 0.588 209 L N 0.475 121.659 121.223 -0.066 0.000 1.961 209 L HA 0.118 4.457 4.340 -0.002 0.000 0.210 209 L C 1.597 178.425 176.870 -0.070 0.000 1.072 209 L CA 1.418 56.207 54.840 -0.085 0.000 0.749 209 L CB -0.667 41.293 42.059 -0.164 0.000 0.889 209 L HN 0.399 nan 8.230 nan 0.000 0.432 210 E N 0.000 120.145 120.200 -0.092 0.000 2.725 210 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 210 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 210 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 210 E HN 0.000 nan 8.360 nan 0.000 0.440