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 2bc4_1_D DATA FIRST_RESID 3 DATA SEQUENCE FVAHVESTcL LDDAGTPKDF TYcISFNKDL LTcWDPEENK MAPCEFGVLN DATA SEQUENCE SLANVLSQHL NQKDTLMQRL RNGLQNcATH TQPFWGSLTN RTRPPSVQVA DATA SEQUENCE KTTPFNTREP VMLAcYVWGF YPAEVTITWR KNGKLVMPHS SAHKTAQPNG DATA SEQUENCE DWTYQTLSHL ALTPSYGDTY TcVVEHIGAP EPILRDWTPG LSPMQTL 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.626 175.800 -0.290 0.000 0.967 3 F CA 0.000 57.854 58.000 -0.243 0.000 1.383 3 F CB 0.000 38.783 39.000 -0.362 0.000 1.145 4 V N 1.179 120.999 119.914 -0.157 0.000 2.735 4 V HA 0.957 5.077 4.120 -0.000 0.000 0.310 4 V C -0.716 175.174 176.094 -0.341 0.000 1.061 4 V CA -0.749 61.429 62.300 -0.203 0.000 0.913 4 V CB 1.717 33.465 31.823 -0.126 0.000 1.005 4 V HN 1.027 nan 8.190 nan 0.000 0.428 5 A N 2.730 125.399 122.820 -0.252 0.000 2.454 5 A HA 0.934 5.254 4.320 -0.000 0.000 0.302 5 A C -1.383 176.123 177.584 -0.130 0.000 1.079 5 A CA -0.505 51.470 52.037 -0.104 0.000 0.731 5 A CB 1.454 20.497 19.000 0.071 0.000 1.299 5 A HN 0.967 nan 8.150 nan 0.000 0.413 6 H N -0.925 118.127 119.070 -0.031 0.000 2.690 6 H HA 0.649 5.205 4.556 -0.000 0.000 0.368 6 H C -1.042 174.238 175.328 -0.078 0.000 1.150 6 H CA -0.557 55.460 56.048 -0.051 0.000 1.174 6 H CB 2.155 31.878 29.762 -0.064 0.000 1.684 6 H HN 0.320 nan 8.280 nan 0.000 0.538 7 V N 2.204 122.128 119.914 0.018 0.000 2.465 7 V HA 0.151 4.271 4.120 -0.000 0.000 0.263 7 V C -0.386 175.619 176.094 -0.149 0.000 0.981 7 V CA -0.559 61.660 62.300 -0.135 0.000 0.838 7 V CB 0.855 32.633 31.823 -0.076 0.000 1.068 7 V HN 0.730 nan 8.190 nan 0.000 0.458 8 E N 1.897 121.988 120.200 -0.182 0.000 2.175 8 E HA 0.647 4.997 4.350 -0.000 0.000 0.278 8 E C -0.576 175.924 176.600 -0.167 0.000 0.969 8 E CA -0.197 56.135 56.400 -0.115 0.000 0.796 8 E CB 1.381 31.047 29.700 -0.057 0.000 1.104 8 E HN 0.558 nan 8.360 nan 0.000 0.395 9 S N 2.122 117.792 115.700 -0.050 0.000 2.503 9 S HA 0.543 5.013 4.470 -0.000 0.000 0.301 9 S C -0.756 173.838 174.600 -0.011 0.000 1.087 9 S CA -0.812 57.378 58.200 -0.017 0.000 1.042 9 S CB 1.754 65.041 63.200 0.146 0.000 1.043 9 S HN 0.644 nan 8.310 nan 0.000 0.489 10 T N -1.149 113.365 114.554 -0.068 0.000 2.912 10 T HA 0.697 5.047 4.350 -0.000 0.000 0.299 10 T C -0.876 173.863 174.700 0.065 0.000 1.052 10 T CA -0.633 61.474 62.100 0.012 0.000 0.996 10 T CB 0.642 69.507 68.868 -0.005 0.000 1.070 10 T HN 0.571 nan 8.240 nan 0.000 0.465 11 c N 3.176 121.852 118.600 0.126 0.000 2.441 11 c HA 0.668 5.238 4.570 -0.000 0.000 0.318 11 c C -0.303 173.848 174.090 0.101 0.000 1.222 11 c CA -0.921 55.490 56.329 0.137 0.000 1.474 11 c CB 0.676 43.232 42.510 0.077 0.000 2.125 11 c HN 0.933 nan 8.230 nan 0.000 0.479 12 L N 4.186 125.464 121.223 0.091 0.000 2.280 12 L HA 0.675 5.015 4.340 -0.000 0.000 0.287 12 L C -1.118 175.786 176.870 0.056 0.000 1.023 12 L CA -0.193 54.711 54.840 0.107 0.000 0.819 12 L CB 0.935 43.056 42.059 0.104 0.000 1.212 12 L HN 0.593 nan 8.230 nan 0.000 0.420 13 L N 2.647 123.923 121.223 0.090 0.000 2.350 13 L HA 0.507 4.847 4.340 -0.000 0.000 0.260 13 L C -0.449 176.599 176.870 0.297 0.000 1.015 13 L CA -0.691 54.167 54.840 0.029 0.000 0.821 13 L CB 1.968 43.750 42.059 -0.462 0.000 1.370 13 L HN 0.496 nan 8.230 nan 0.000 0.416 14 D N -1.855 118.692 120.400 0.246 0.000 2.506 14 D HA 0.161 4.801 4.640 -0.000 0.000 0.272 14 D C 0.272 176.812 176.300 0.400 0.000 1.214 14 D CA -0.483 53.680 54.000 0.270 0.000 1.067 14 D CB 0.509 41.401 40.800 0.154 0.000 1.117 14 D HN 0.449 nan 8.370 nan 0.000 0.578 15 D N -0.565 119.985 120.400 0.250 0.000 2.228 15 D HA -0.162 4.478 4.640 -0.000 0.000 0.203 15 D C 1.710 178.155 176.300 0.242 0.000 0.988 15 D CA 1.721 55.841 54.000 0.200 0.000 0.864 15 D CB -0.317 40.544 40.800 0.103 0.000 0.928 15 D HN 0.537 nan 8.370 nan 0.000 0.469 16 A N -0.381 122.569 122.820 0.216 0.000 2.123 16 A HA 0.382 4.702 4.320 -0.000 0.000 0.214 16 A C 1.845 179.549 177.584 0.199 0.000 1.152 16 A CA 1.247 53.387 52.037 0.173 0.000 0.728 16 A CB 0.109 19.171 19.000 0.102 0.000 0.814 16 A HN 0.278 nan 8.150 nan 0.000 0.464 17 G N -1.714 107.232 108.800 0.244 0.000 2.148 17 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.203 17 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.203 17 G C 0.239 175.078 174.900 -0.102 0.000 0.993 17 G CA 0.179 45.286 45.100 0.011 0.000 0.661 17 G HN 0.540 nan 8.290 nan 0.000 0.518 18 T N 4.119 118.664 114.554 -0.015 0.000 2.752 18 T HA 0.479 4.829 4.350 -0.000 0.000 0.295 18 T C -1.953 172.715 174.700 -0.053 0.000 0.923 18 T CA -0.467 61.616 62.100 -0.029 0.000 1.112 18 T CB 1.773 70.649 68.868 0.013 0.000 0.884 18 T HN 0.235 nan 8.240 nan 0.000 0.525 19 P HA 0.192 nan 4.420 nan 0.000 0.271 19 P C 0.253 177.548 177.300 -0.009 0.000 1.233 19 P CA -0.370 62.686 63.100 -0.072 0.000 0.764 19 P CB 1.000 32.646 31.700 -0.091 0.000 0.825 20 K N 1.359 121.771 120.400 0.021 0.000 2.335 20 K HA 0.168 4.488 4.320 -0.000 0.000 0.195 20 K C 0.402 177.045 176.600 0.072 0.000 1.058 20 K CA 0.575 56.891 56.287 0.047 0.000 0.988 20 K CB 0.421 32.956 32.500 0.058 0.000 0.880 20 K HN 0.486 nan 8.250 nan 0.000 0.513 21 D N -1.425 119.032 120.400 0.095 0.000 2.665 21 D HA 0.439 5.079 4.640 -0.000 0.000 0.287 21 D C -1.909 174.531 176.300 0.233 0.000 1.266 21 D CA -0.646 53.440 54.000 0.142 0.000 0.830 21 D CB 1.400 42.265 40.800 0.108 0.000 1.356 21 D HN -0.149 nan 8.370 nan 0.000 0.437 22 F N 0.746 120.731 119.950 0.059 0.000 2.639 22 F HA 0.531 5.058 4.527 -0.000 0.000 0.320 22 F C -1.587 174.281 175.800 0.114 0.000 1.128 22 F CA -0.190 57.847 58.000 0.062 0.000 1.037 22 F CB 1.398 40.416 39.000 0.031 0.000 1.288 22 F HN 0.355 nan 8.300 nan 0.000 0.463 23 T N 2.262 116.360 114.554 -0.760 0.000 2.906 23 T HA 0.645 4.995 4.350 -0.000 0.000 0.295 23 T C -1.971 172.321 174.700 -0.680 0.000 1.075 23 T CA -0.751 61.014 62.100 -0.558 0.000 1.005 23 T CB 2.002 70.754 68.868 -0.193 0.000 1.136 23 T HN 0.893 nan 8.240 nan 0.000 0.498 24 Y N 0.533 120.573 120.300 -0.433 0.000 2.301 24 Y HA 0.556 5.106 4.550 -0.000 0.000 0.325 24 Y C -1.432 174.432 175.900 -0.061 0.000 1.103 24 Y CA -0.949 57.001 58.100 -0.249 0.000 1.182 24 Y CB 0.812 39.148 38.460 -0.206 0.000 1.139 24 Y HN 1.150 nan 8.280 nan 0.000 0.443 25 c N 6.402 124.796 118.600 -0.342 0.000 2.712 25 c HA 0.700 5.270 4.570 -0.000 0.000 0.308 25 c C -0.710 173.212 174.090 -0.280 0.000 1.201 25 c CA -0.891 55.304 56.329 -0.223 0.000 1.554 25 c CB 1.044 43.475 42.510 -0.130 0.000 2.117 25 c HN 0.680 nan 8.230 nan 0.000 0.480 26 I N 2.204 122.677 120.570 -0.162 0.000 2.404 26 I HA 0.563 4.733 4.170 -0.000 0.000 0.293 26 I C 0.314 176.411 176.117 -0.034 0.000 0.992 26 I CA 0.670 61.912 61.300 -0.096 0.000 1.149 26 I CB 1.669 39.640 38.000 -0.048 0.000 1.315 26 I HN 0.680 nan 8.210 nan 0.000 0.446 27 S N 5.158 120.874 115.700 0.027 0.000 2.599 27 S HA 0.727 5.197 4.470 -0.000 0.000 0.287 27 S C -1.325 173.384 174.600 0.182 0.000 1.105 27 S CA -0.593 57.636 58.200 0.050 0.000 0.899 27 S CB 2.009 65.173 63.200 -0.059 0.000 1.100 27 S HN 0.346 nan 8.310 nan 0.000 0.482 28 F N 2.124 122.056 119.950 -0.029 0.000 2.588 28 F HA 0.474 5.001 4.527 -0.000 0.000 0.314 28 F C 0.107 175.878 175.800 -0.049 0.000 1.134 28 F CA -0.371 57.600 58.000 -0.050 0.000 0.961 28 F CB 1.289 40.206 39.000 -0.140 0.000 1.239 28 F HN 0.695 nan 8.300 nan 0.000 0.448 29 N N 3.973 122.428 118.700 -0.409 0.000 2.735 29 N HA -0.283 4.457 4.740 -0.000 0.000 0.248 29 N C 0.172 175.676 175.510 -0.009 0.000 1.083 29 N CA 1.569 54.540 53.050 -0.132 0.000 0.703 29 N CB -0.703 37.767 38.487 -0.028 0.000 1.005 29 N HN 0.822 nan 8.380 nan 0.000 0.550 30 K N -1.467 118.932 120.400 -0.002 0.000 3.160 30 K HA -0.254 4.066 4.320 -0.000 0.000 0.280 30 K C -1.346 175.233 176.600 -0.034 0.000 1.154 30 K CA 1.277 57.555 56.287 -0.015 0.000 0.822 30 K CB -0.997 31.505 32.500 0.004 0.000 1.239 30 K HN 0.536 nan 8.250 nan 0.000 0.489 31 D N 1.127 121.516 120.400 -0.018 0.000 2.425 31 D HA 0.173 4.813 4.640 -0.000 0.000 0.240 31 D C -0.899 175.380 176.300 -0.036 0.000 1.080 31 D CA -0.633 53.355 54.000 -0.019 0.000 0.836 31 D CB 1.100 41.905 40.800 0.008 0.000 1.125 31 D HN 0.157 nan 8.370 nan 0.000 0.525 32 L N 4.999 126.183 121.223 -0.065 0.000 2.500 32 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 32 L C 0.428 177.249 176.870 -0.082 0.000 1.149 32 L CA 0.451 55.244 54.840 -0.078 0.000 0.897 32 L CB 0.254 42.264 42.059 -0.082 0.000 1.178 32 L HN 0.540 nan 8.230 nan 0.000 0.473 33 L N 2.766 123.944 121.223 -0.076 0.000 2.349 33 L HA 0.277 4.617 4.340 -0.000 0.000 0.200 33 L C 0.710 177.508 176.870 -0.120 0.000 1.064 33 L CA 0.452 55.230 54.840 -0.104 0.000 0.821 33 L CB -0.017 41.998 42.059 -0.075 0.000 1.027 33 L HN 0.684 nan 8.230 nan 0.000 0.476 34 T N -0.803 113.708 114.554 -0.072 0.000 3.041 34 T HA 0.517 4.867 4.350 -0.000 0.000 0.321 34 T C -1.410 173.293 174.700 0.005 0.000 1.184 34 T CA -0.537 61.538 62.100 -0.041 0.000 1.050 34 T CB 1.237 70.097 68.868 -0.014 0.000 1.159 34 T HN 0.068 nan 8.240 nan 0.000 0.469 35 c N 3.497 122.119 118.600 0.038 0.000 2.848 35 c HA 0.682 5.252 4.570 -0.000 0.000 0.317 35 c C -0.413 173.799 174.090 0.203 0.000 1.260 35 c CA -1.149 55.241 56.329 0.101 0.000 1.656 35 c CB 1.633 44.173 42.510 0.051 0.000 2.174 35 c HN 0.932 nan 8.230 nan 0.000 0.479 36 W N 2.358 123.712 121.300 0.090 0.000 2.253 36 W HA 0.276 4.936 4.660 -0.000 0.000 0.322 36 W C -0.813 175.749 176.519 0.071 0.000 1.342 36 W CA 0.700 58.109 57.345 0.107 0.000 1.218 36 W CB 0.603 30.155 29.460 0.153 0.000 1.205 36 W HN 0.671 nan 8.180 nan 0.000 0.551 37 D N 8.021 128.049 120.400 -0.619 0.000 2.472 37 D HA 0.255 4.895 4.640 -0.000 0.000 0.234 37 D C -1.676 174.157 176.300 -0.779 0.000 1.088 37 D CA -2.500 51.200 54.000 -0.499 0.000 0.882 37 D CB 1.646 42.269 40.800 -0.295 0.000 1.037 37 D HN 0.013 nan 8.370 nan 0.000 0.520 38 P HA -0.206 nan 4.420 nan 0.000 0.216 38 P C 0.619 177.828 177.300 -0.151 0.000 1.167 38 P CA 1.499 64.500 63.100 -0.166 0.000 0.914 38 P CB 0.029 31.802 31.700 0.121 0.000 0.793 39 E N -0.823 119.311 120.200 -0.109 0.000 2.405 39 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 39 E C 1.152 177.682 176.600 -0.116 0.000 1.149 39 E CA 0.490 56.844 56.400 -0.076 0.000 0.933 39 E CB -0.328 29.346 29.700 -0.043 0.000 1.028 39 E HN 0.204 nan 8.360 nan 0.000 0.487 40 E N 0.479 120.552 120.200 -0.211 0.000 2.655 40 E HA 0.051 4.401 4.350 -0.000 0.000 0.212 40 E C -0.498 175.925 176.600 -0.294 0.000 0.927 40 E CA -0.054 56.221 56.400 -0.209 0.000 1.406 40 E CB 0.360 29.937 29.700 -0.205 0.000 1.385 40 E HN 0.205 nan 8.360 nan 0.000 0.748 41 N N 1.641 120.048 118.700 -0.488 0.000 2.705 41 N HA -0.238 4.502 4.740 -0.000 0.000 0.255 41 N C -1.037 174.090 175.510 -0.638 0.000 1.008 41 N CA 1.842 54.527 53.050 -0.609 0.000 0.742 41 N CB -1.222 37.238 38.487 -0.045 0.000 0.906 41 N HN 0.561 nan 8.380 nan 0.000 0.541 42 K N -2.600 117.220 120.400 -0.967 0.000 2.658 42 K HA 0.426 4.746 4.320 -0.000 0.000 0.293 42 K C -0.989 175.496 176.600 -0.192 0.000 1.026 42 K CA -1.037 55.068 56.287 -0.303 0.000 0.871 42 K CB 0.639 33.071 32.500 -0.112 0.000 1.524 42 K HN -0.194 nan 8.250 nan 0.000 0.400 43 M N 1.591 121.255 119.600 0.105 0.000 2.120 43 M HA 0.426 4.906 4.480 -0.000 0.000 0.354 43 M C -0.486 175.841 176.300 0.045 0.000 1.287 43 M CA -0.234 55.154 55.300 0.148 0.000 1.103 43 M CB 0.546 33.281 32.600 0.224 0.000 1.623 43 M HN 0.803 nan 8.290 nan 0.000 0.471 44 A N 6.391 129.219 122.820 0.014 0.000 2.355 44 A HA 0.836 5.156 4.320 -0.000 0.000 0.317 44 A C -2.555 175.020 177.584 -0.014 0.000 1.094 44 A CA -1.663 50.376 52.037 0.003 0.000 0.764 44 A CB 0.862 19.858 19.000 -0.007 0.000 1.230 44 A HN 0.477 nan 8.150 nan 0.000 0.448 45 P HA 0.111 nan 4.420 nan 0.000 0.264 45 P C 0.223 177.334 177.300 -0.316 0.000 1.183 45 P CA 0.069 63.049 63.100 -0.200 0.000 0.763 45 P CB 0.510 32.062 31.700 -0.246 0.000 0.807 46 C N 1.385 120.468 119.300 -0.362 0.000 2.935 46 C HA 0.155 4.615 4.460 -0.000 0.000 0.308 46 C C 0.961 175.647 174.990 -0.507 0.000 1.263 46 C CA 0.388 59.233 59.018 -0.289 0.000 1.738 46 C CB -0.671 26.995 27.740 -0.123 0.000 2.237 46 C HN 0.564 nan 8.230 nan 0.000 0.600 47 E N 0.227 120.066 120.200 -0.601 0.000 2.174 47 E HA 0.386 4.736 4.350 -0.000 0.000 0.282 47 E C -0.603 175.564 176.600 -0.720 0.000 0.992 47 E CA -0.275 55.843 56.400 -0.470 0.000 0.803 47 E CB 0.222 29.779 29.700 -0.238 0.000 1.090 47 E HN 0.370 nan 8.360 nan 0.000 0.396 48 F N 2.671 122.617 119.950 -0.007 0.000 2.735 48 F HA 0.432 4.959 4.527 -0.000 0.000 0.308 48 F C 0.893 176.689 175.800 -0.005 0.000 1.112 48 F CA -0.176 57.820 58.000 -0.007 0.000 1.235 48 F CB 0.805 39.801 39.000 -0.007 0.000 1.027 48 F HN 0.527 nan 8.300 nan 0.000 0.528 49 G N 0.086 108.930 108.800 0.073 0.000 2.773 49 G HA2 0.282 4.242 3.960 -0.000 0.000 0.186 49 G HA3 0.282 4.242 3.960 -0.000 0.000 0.186 49 G C 1.144 176.061 174.900 0.027 0.000 1.411 49 G CA -0.006 45.127 45.100 0.055 0.000 1.054 49 G HN -0.104 nan 8.290 nan 0.000 0.579 50 V N 0.385 120.309 119.914 0.017 0.000 2.380 50 V HA -0.115 4.005 4.120 -0.000 0.000 0.251 50 V C 2.303 178.389 176.094 -0.014 0.000 1.063 50 V CA 1.309 63.614 62.300 0.007 0.000 1.055 50 V CB -0.702 31.128 31.823 0.012 0.000 0.657 50 V HN 0.355 nan 8.190 nan 0.000 0.455 51 L N 0.909 122.114 121.223 -0.030 0.000 2.737 51 L HA 0.141 4.481 4.340 -0.000 0.000 0.236 51 L C 1.896 178.715 176.870 -0.085 0.000 1.219 51 L CA 0.091 54.895 54.840 -0.060 0.000 1.021 51 L CB -0.793 41.230 42.059 -0.060 0.000 1.291 51 L HN 0.366 nan 8.230 nan 0.000 0.470 52 N N 0.651 119.312 118.700 -0.065 0.000 2.084 52 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 52 N C 2.115 177.585 175.510 -0.067 0.000 1.030 52 N CA 1.881 54.882 53.050 -0.082 0.000 0.849 52 N CB 0.118 38.607 38.487 0.003 0.000 1.012 52 N HN 0.332 nan 8.380 nan 0.000 0.423 53 S N 0.398 116.073 115.700 -0.042 0.000 2.368 53 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 53 S C 2.116 176.676 174.600 -0.067 0.000 1.030 53 S CA 0.838 59.015 58.200 -0.038 0.000 0.999 53 S CB -0.894 62.288 63.200 -0.029 0.000 0.844 53 S HN 0.416 nan 8.310 nan 0.000 0.459 54 L N 1.259 122.422 121.223 -0.100 0.000 2.046 54 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 54 L C 2.962 179.753 176.870 -0.131 0.000 1.077 54 L CA 1.596 56.348 54.840 -0.147 0.000 0.747 54 L CB -0.989 40.948 42.059 -0.202 0.000 0.896 54 L HN 0.501 nan 8.230 nan 0.000 0.432 55 A N -0.078 122.669 122.820 -0.121 0.000 1.908 55 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 55 A C 1.977 179.514 177.584 -0.078 0.000 1.181 55 A CA 1.903 53.869 52.037 -0.119 0.000 0.627 55 A CB -0.636 18.256 19.000 -0.179 0.000 0.818 55 A HN 0.544 nan 8.150 nan 0.000 0.445 56 N N 0.110 118.774 118.700 -0.060 0.000 2.106 56 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 56 N C 1.859 177.374 175.510 0.009 0.000 1.029 56 N CA 1.721 54.761 53.050 -0.016 0.000 0.848 56 N CB -0.459 38.028 38.487 -0.001 0.000 1.007 56 N HN 0.265 nan 8.380 nan 0.000 0.423 57 V N 2.499 122.410 119.914 -0.006 0.000 2.233 57 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 57 V C 2.547 178.676 176.094 0.059 0.000 1.050 57 V CA 1.402 63.723 62.300 0.034 0.000 1.010 57 V CB -0.717 31.081 31.823 -0.042 0.000 0.637 57 V HN 0.241 nan 8.190 nan 0.000 0.444 58 L N -0.026 121.167 121.223 -0.052 0.000 2.042 58 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 58 L C 2.641 179.552 176.870 0.068 0.000 1.076 58 L CA 1.784 56.599 54.840 -0.041 0.000 0.749 58 L CB -0.797 41.214 42.059 -0.080 0.000 0.893 58 L HN 0.326 nan 8.230 nan 0.000 0.432 59 S N -0.546 115.186 115.700 0.054 0.000 2.359 59 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 59 S C 1.938 176.602 174.600 0.107 0.000 1.035 59 S CA 1.382 59.629 58.200 0.079 0.000 1.018 59 S CB -0.286 62.941 63.200 0.044 0.000 0.876 59 S HN 0.454 nan 8.310 nan 0.000 0.448 60 Q N -0.054 119.809 119.800 0.106 0.000 2.030 60 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 60 Q C 2.125 178.191 176.000 0.109 0.000 0.986 60 Q CA 1.773 57.635 55.803 0.098 0.000 0.843 60 Q CB -0.301 28.494 28.738 0.095 0.000 0.904 60 Q HN 0.598 nan 8.270 nan 0.000 0.420 61 H N 0.281 119.365 119.070 0.023 0.000 2.319 61 H HA -0.121 4.434 4.556 -0.000 0.000 0.299 61 H C 1.979 177.335 175.328 0.047 0.000 1.092 61 H CA 1.534 57.598 56.048 0.027 0.000 1.302 61 H CB -0.227 29.545 29.762 0.016 0.000 1.373 61 H HN 0.127 nan 8.280 nan 0.000 0.497 62 L N 0.034 121.377 121.223 0.200 0.000 2.083 62 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 62 L C 1.942 178.895 176.870 0.139 0.000 1.083 62 L CA 0.948 55.888 54.840 0.167 0.000 0.752 62 L CB -0.290 41.890 42.059 0.202 0.000 0.899 62 L HN 0.359 nan 8.230 nan 0.000 0.433 63 N N -0.066 118.712 118.700 0.131 0.000 2.244 63 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 63 N C 1.739 177.293 175.510 0.073 0.000 1.016 63 N CA 0.952 54.073 53.050 0.118 0.000 0.866 63 N CB -0.140 38.407 38.487 0.100 0.000 0.980 63 N HN 0.485 nan 8.380 nan 0.000 0.430 64 Q N 0.302 120.127 119.800 0.041 0.000 2.437 64 Q HA 0.006 4.346 4.340 -0.000 0.000 0.210 64 Q C -0.156 175.853 176.000 0.015 0.000 0.972 64 Q CA 0.671 56.478 55.803 0.008 0.000 0.903 64 Q CB 0.221 28.933 28.738 -0.043 0.000 0.967 64 Q HN 0.149 nan 8.270 nan 0.000 0.486 65 K N 1.343 121.764 120.400 0.036 0.000 2.276 65 K HA 0.049 4.369 4.320 -0.000 0.000 0.283 65 K C -0.159 176.454 176.600 0.023 0.000 1.044 65 K CA 0.109 56.413 56.287 0.029 0.000 0.944 65 K CB 1.171 33.696 32.500 0.040 0.000 1.012 65 K HN 0.031 nan 8.250 nan 0.000 0.472 66 D N 0.413 120.819 120.400 0.009 0.000 2.106 66 D HA -0.143 4.497 4.640 -0.000 0.000 0.203 66 D C 1.682 177.973 176.300 -0.015 0.000 0.977 66 D CA 1.752 55.754 54.000 0.004 0.000 0.844 66 D CB -0.243 40.558 40.800 0.001 0.000 1.002 66 D HN 0.678 nan 8.370 nan 0.000 0.461 67 T N -0.212 114.327 114.554 -0.026 0.000 2.803 67 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 67 T C 1.905 176.551 174.700 -0.091 0.000 1.052 67 T CA 0.675 62.745 62.100 -0.051 0.000 1.136 67 T CB -0.486 68.356 68.868 -0.042 0.000 0.864 67 T HN 0.036 nan 8.240 nan 0.000 0.467 68 L N 0.703 121.875 121.223 -0.085 0.000 1.994 68 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 68 L C 2.507 179.242 176.870 -0.226 0.000 1.071 68 L CA 1.894 56.639 54.840 -0.159 0.000 0.745 68 L CB -0.820 41.186 42.059 -0.089 0.000 0.892 68 L HN 0.157 nan 8.230 nan 0.000 0.431 69 M N -0.593 118.950 119.600 -0.094 0.000 2.106 69 M HA -0.229 4.251 4.480 -0.000 0.000 0.259 69 M C 2.225 178.449 176.300 -0.126 0.000 1.068 69 M CA 1.849 57.128 55.300 -0.034 0.000 1.100 69 M CB -1.652 31.025 32.600 0.129 0.000 1.351 69 M HN 0.537 nan 8.290 nan 0.000 0.404 70 Q N 1.095 120.836 119.800 -0.098 0.000 2.050 70 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 70 Q C 2.146 178.032 176.000 -0.190 0.000 0.980 70 Q CA 1.736 57.478 55.803 -0.101 0.000 0.840 70 Q CB -0.439 28.258 28.738 -0.070 0.000 0.898 70 Q HN 0.573 nan 8.270 nan 0.000 0.424 71 R N 0.101 120.459 120.500 -0.237 0.000 2.083 71 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 71 R C 2.557 178.595 176.300 -0.437 0.000 1.137 71 R CA 1.618 57.544 56.100 -0.290 0.000 0.951 71 R CB -0.358 29.780 30.300 -0.269 0.000 0.851 71 R HN 0.373 nan 8.270 nan 0.000 0.434 72 L N 0.219 121.058 121.223 -0.640 0.000 2.376 72 L HA -0.033 4.307 4.340 -0.000 0.000 0.219 72 L C 2.573 178.962 176.870 -0.802 0.000 1.133 72 L CA 0.603 54.871 54.840 -0.955 0.000 0.816 72 L CB -0.288 40.698 42.059 -1.787 0.000 0.933 72 L HN 0.143 nan 8.230 nan 0.000 0.449 73 R N 0.674 120.902 120.500 -0.454 0.000 2.148 73 R HA -0.031 4.309 4.340 -0.000 0.000 0.223 73 R C 1.418 177.639 176.300 -0.132 0.000 1.088 73 R CA 1.056 57.111 56.100 -0.075 0.000 0.985 73 R CB -0.048 30.264 30.300 0.019 0.000 0.880 73 R HN 0.295 nan 8.270 nan 0.000 0.451 74 N N -0.661 117.885 118.700 -0.256 0.000 2.214 74 N HA 0.084 4.824 4.740 -0.000 0.000 0.214 74 N C 0.939 176.186 175.510 -0.438 0.000 1.132 74 N CA 0.586 53.481 53.050 -0.258 0.000 0.856 74 N CB 0.971 39.340 38.487 -0.196 0.000 1.020 74 N HN 0.308 nan 8.380 nan 0.000 0.509 75 G N 1.499 109.857 108.800 -0.736 0.000 2.505 75 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 75 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 75 G C 1.519 175.726 174.900 -1.155 0.000 1.145 75 G CA 0.548 44.729 45.100 -1.531 0.000 0.761 75 G HN 0.232 nan 8.290 nan 0.000 0.571 76 L N 0.199 121.028 121.223 -0.656 0.000 2.042 76 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 76 L C 2.840 179.566 176.870 -0.239 0.000 1.076 76 L CA 2.362 57.028 54.840 -0.290 0.000 0.749 76 L CB -0.562 41.430 42.059 -0.112 0.000 0.893 76 L HN 0.333 nan 8.230 nan 0.000 0.432 77 Q N -0.394 119.264 119.800 -0.236 0.000 2.083 77 Q HA -0.154 4.186 4.340 -0.000 0.000 0.198 77 Q C 1.928 177.820 176.000 -0.180 0.000 0.969 77 Q CA 2.015 57.714 55.803 -0.173 0.000 0.838 77 Q CB -0.342 28.310 28.738 -0.143 0.000 0.900 77 Q HN 0.645 nan 8.270 nan 0.000 0.436 78 N N -1.066 117.492 118.700 -0.238 0.000 2.104 78 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 78 N C 1.803 177.235 175.510 -0.131 0.000 1.024 78 N CA 1.340 54.279 53.050 -0.185 0.000 0.853 78 N CB -0.275 38.061 38.487 -0.252 0.000 1.008 78 N HN 0.270 nan 8.380 nan 0.000 0.424 79 c N 0.703 119.196 118.600 -0.178 0.000 2.401 79 c HA -0.145 4.425 4.570 -0.000 0.000 0.276 79 c C 2.971 176.957 174.090 -0.173 0.000 1.233 79 c CA 0.989 57.244 56.329 -0.122 0.000 1.753 79 c CB -1.242 41.203 42.510 -0.107 0.000 2.029 79 c HN 0.527 nan 8.230 nan 0.000 0.478 80 A N -0.543 122.164 122.820 -0.187 0.000 1.898 80 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 80 A C 2.193 179.674 177.584 -0.170 0.000 1.183 80 A CA 2.188 54.096 52.037 -0.214 0.000 0.622 80 A CB -0.999 17.900 19.000 -0.168 0.000 0.824 80 A HN 0.542 nan 8.150 nan 0.000 0.444 81 T N -1.156 113.329 114.554 -0.116 0.000 2.708 81 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 81 T C 1.928 176.576 174.700 -0.086 0.000 1.037 81 T CA 1.470 63.517 62.100 -0.089 0.000 1.146 81 T CB -0.470 68.362 68.868 -0.060 0.000 0.865 81 T HN 0.637 nan 8.240 nan 0.000 0.435 82 H N 1.115 120.109 119.070 -0.126 0.000 2.357 82 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 82 H C 2.378 177.585 175.328 -0.201 0.000 1.082 82 H CA 1.990 57.988 56.048 -0.083 0.000 1.342 82 H CB -0.110 29.647 29.762 -0.009 0.000 1.389 82 H HN 0.490 nan 8.280 nan 0.000 0.511 83 T N -1.545 112.857 114.554 -0.253 0.000 3.088 83 T HA -0.039 4.311 4.350 -0.000 0.000 0.259 83 T C 1.857 176.103 174.700 -0.756 0.000 1.122 83 T CA 0.216 61.895 62.100 -0.702 0.000 1.095 83 T CB 0.103 68.728 68.868 -0.404 0.000 0.930 83 T HN 0.103 nan 8.240 nan 0.000 0.508 84 Q N 2.170 121.722 119.800 -0.414 0.000 2.082 84 Q HA -0.095 4.245 4.340 -0.000 0.000 0.211 84 Q C -0.230 175.641 176.000 -0.215 0.000 1.002 84 Q CA 2.320 57.978 55.803 -0.242 0.000 0.868 84 Q CB -1.365 27.276 28.738 -0.162 0.000 0.931 84 Q HN 0.502 nan 8.270 nan 0.000 0.414 85 P HA -0.114 nan 4.420 nan 0.000 0.220 85 P C 0.980 178.284 177.300 0.006 0.000 1.148 85 P CA 1.260 64.297 63.100 -0.103 0.000 0.803 85 P CB -0.275 31.396 31.700 -0.048 0.000 0.782 86 F N -5.215 114.796 119.950 0.102 0.000 2.778 86 F HA 0.366 4.893 4.527 0.000 0.000 0.314 86 F C 2.386 178.292 175.800 0.177 0.000 1.073 86 F CA -1.445 56.618 58.000 0.105 0.000 1.218 86 F CB -1.244 37.800 39.000 0.074 0.000 1.037 86 F HN -0.219 nan 8.300 nan 0.000 0.594 87 W N 2.954 124.204 121.300 -0.084 0.000 2.290 87 W HA -0.225 4.435 4.660 -0.000 0.000 0.323 87 W C 2.219 178.812 176.519 0.124 0.000 1.260 87 W CA 2.791 60.190 57.345 0.089 0.000 1.266 87 W CB -0.727 28.701 29.460 -0.054 0.000 1.149 87 W HN 0.254 nan 8.180 nan 0.000 0.482 88 G N -0.303 108.626 108.800 0.216 0.000 2.442 88 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 88 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 88 G C 1.560 176.491 174.900 0.052 0.000 1.141 88 G CA 1.312 46.478 45.100 0.110 0.000 0.763 88 G HN 0.306 nan 8.290 nan 0.000 0.554 89 S N 0.089 115.834 115.700 0.075 0.000 2.447 89 S HA 0.099 4.569 4.470 -0.000 0.000 0.233 89 S C 2.179 176.794 174.600 0.026 0.000 1.006 89 S CA 0.473 58.703 58.200 0.049 0.000 0.957 89 S CB -0.059 63.175 63.200 0.056 0.000 0.773 89 S HN 0.335 nan 8.310 nan 0.000 0.507 90 L N 0.964 122.190 121.223 0.006 0.000 2.145 90 L HA -0.008 4.332 4.340 -0.000 0.000 0.201 90 L C 2.823 179.678 176.870 -0.025 0.000 1.075 90 L CA 1.438 56.276 54.840 -0.002 0.000 0.773 90 L CB -1.303 40.729 42.059 -0.045 0.000 0.936 90 L HN 0.365 nan 8.230 nan 0.000 0.451 91 T N -3.349 111.088 114.554 -0.196 0.000 3.051 91 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 91 T C 1.392 176.087 174.700 -0.008 0.000 1.127 91 T CA 1.546 63.562 62.100 -0.140 0.000 1.107 91 T CB -0.374 68.379 68.868 -0.192 0.000 0.898 91 T HN 0.204 nan 8.240 nan 0.000 0.517 92 N N 0.534 119.248 118.700 0.023 0.000 2.250 92 N HA 0.112 4.852 4.740 -0.000 0.000 0.190 92 N C 0.526 176.093 175.510 0.094 0.000 1.116 92 N CA -0.414 52.667 53.050 0.051 0.000 0.881 92 N CB -0.038 38.473 38.487 0.041 0.000 1.006 92 N HN 0.341 nan 8.380 nan 0.000 0.491 93 R N 0.770 121.353 120.500 0.138 0.000 2.522 93 R HA 0.103 4.443 4.340 -0.000 0.000 0.284 93 R C -0.733 175.772 176.300 0.342 0.000 1.032 93 R CA 0.685 56.907 56.100 0.205 0.000 1.049 93 R CB 0.030 30.449 30.300 0.200 0.000 0.956 93 R HN 0.247 nan 8.270 nan 0.000 0.422 94 T N 1.736 116.464 114.554 0.291 0.000 2.894 94 T HA 0.540 4.890 4.350 -0.000 0.000 0.309 94 T C -0.994 173.876 174.700 0.284 0.000 1.208 94 T CA -1.208 61.099 62.100 0.345 0.000 1.016 94 T CB 1.881 70.885 68.868 0.228 0.000 1.192 94 T HN 0.436 nan 8.240 nan 0.000 0.491 95 R N 2.102 122.790 120.500 0.314 0.000 2.515 95 R HA 0.499 4.839 4.340 -0.000 0.000 0.291 95 R C -3.041 173.303 176.300 0.072 0.000 1.046 95 R CA -2.099 54.108 56.100 0.179 0.000 0.914 95 R CB 2.225 32.643 30.300 0.197 0.000 1.191 95 R HN 0.601 nan 8.270 nan 0.000 0.435 96 P HA 0.146 nan 4.420 nan 0.000 0.271 96 P C -2.468 174.745 177.300 -0.144 0.000 1.216 96 P CA -1.129 61.928 63.100 -0.072 0.000 0.776 96 P CB 0.392 32.071 31.700 -0.035 0.000 0.881 97 P HA 0.165 nan 4.420 nan 0.000 0.284 97 P C -0.453 176.652 177.300 -0.326 0.000 1.253 97 P CA -0.201 62.777 63.100 -0.203 0.000 0.800 97 P CB 0.821 32.344 31.700 -0.295 0.000 0.961 98 S N 0.772 116.104 115.700 -0.613 0.000 2.578 98 S HA 0.525 4.995 4.470 -0.000 0.000 0.283 98 S C -0.085 173.989 174.600 -0.877 0.000 1.195 98 S CA -0.596 57.078 58.200 -0.876 0.000 1.050 98 S CB 1.171 63.472 63.200 -1.499 0.000 1.012 98 S HN 0.520 nan 8.310 nan 0.000 0.511 99 V N 2.555 122.195 119.914 -0.456 0.000 2.888 99 V HA 0.678 4.798 4.120 -0.000 0.000 0.309 99 V C -1.840 174.354 176.094 0.167 0.000 1.114 99 V CA -0.395 61.863 62.300 -0.070 0.000 0.940 99 V CB 2.066 33.846 31.823 -0.072 0.000 1.021 99 V HN 0.790 nan 8.190 nan 0.000 0.426 100 Q N 3.180 123.226 119.800 0.410 0.000 2.345 100 Q HA 0.647 4.987 4.340 -0.000 0.000 0.275 100 Q C -1.712 174.512 176.000 0.374 0.000 1.063 100 Q CA -0.457 55.582 55.803 0.393 0.000 0.819 100 Q CB 2.599 31.627 28.738 0.485 0.000 1.356 100 Q HN 0.793 nan 8.270 nan 0.000 0.418 101 V N 0.684 120.778 119.914 0.300 0.000 2.667 101 V HA 0.998 5.118 4.120 -0.000 0.000 0.308 101 V C -0.427 175.829 176.094 0.270 0.000 1.048 101 V CA -0.409 62.053 62.300 0.270 0.000 0.928 101 V CB 1.701 33.701 31.823 0.294 0.000 1.004 101 V HN 0.920 nan 8.190 nan 0.000 0.444 102 A N 3.364 126.276 122.820 0.153 0.000 2.544 102 A HA 0.614 4.934 4.320 -0.000 0.000 0.291 102 A C -1.110 176.444 177.584 -0.051 0.000 1.055 102 A CA -0.900 51.213 52.037 0.127 0.000 0.651 102 A CB 1.243 20.388 19.000 0.242 0.000 1.296 102 A HN 0.634 nan 8.150 nan 0.000 0.431 103 K N 0.097 120.473 120.400 -0.040 0.000 2.168 103 K HA 0.617 4.937 4.320 -0.000 0.000 0.258 103 K C -0.343 176.266 176.600 0.014 0.000 1.010 103 K CA -0.020 56.206 56.287 -0.102 0.000 0.929 103 K CB 1.278 33.755 32.500 -0.039 0.000 0.998 103 K HN 0.686 nan 8.250 nan 0.000 0.479 104 T N -0.135 114.423 114.554 0.006 0.000 2.868 104 T HA 0.152 4.502 4.350 -0.000 0.000 0.306 104 T C -1.055 173.697 174.700 0.088 0.000 1.224 104 T CA -0.619 61.540 62.100 0.098 0.000 1.012 104 T CB 1.414 70.392 68.868 0.184 0.000 1.221 104 T HN 0.473 nan 8.240 nan 0.000 0.499 105 T N 5.451 120.079 114.554 0.124 0.000 2.765 105 T HA 0.240 4.590 4.350 -0.000 0.000 0.284 105 T C -2.312 172.489 174.700 0.169 0.000 0.946 105 T CA -0.256 61.914 62.100 0.117 0.000 1.185 105 T CB 0.221 69.155 68.868 0.111 0.000 0.887 105 T HN 0.355 nan 8.240 nan 0.000 0.532 106 P HA 0.285 nan 4.420 nan 0.000 0.267 106 P C -0.657 176.686 177.300 0.072 0.000 1.200 106 P CA -0.137 62.936 63.100 -0.046 0.000 0.772 106 P CB 0.289 31.939 31.700 -0.083 0.000 0.855 107 F N -1.428 118.469 119.950 -0.089 0.000 2.703 107 F HA 0.436 4.963 4.527 -0.000 0.000 0.308 107 F C -0.023 175.721 175.800 -0.093 0.000 1.126 107 F CA -1.250 56.700 58.000 -0.082 0.000 0.959 107 F CB 0.796 39.743 39.000 -0.088 0.000 1.297 107 F HN 0.416 nan 8.300 nan 0.000 0.441 108 N N 1.179 119.929 118.700 0.082 0.000 2.727 108 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 108 N C -0.787 174.640 175.510 -0.139 0.000 1.048 108 N CA 1.239 54.284 53.050 -0.007 0.000 0.714 108 N CB -0.385 38.134 38.487 0.054 0.000 0.959 108 N HN 1.142 nan 8.380 nan 0.000 0.544 109 T N -1.642 112.838 114.554 -0.125 0.000 2.775 109 T HA 0.384 4.734 4.350 -0.000 0.000 0.320 109 T C 0.344 174.989 174.700 -0.091 0.000 1.597 109 T CA -0.576 61.442 62.100 -0.137 0.000 1.022 109 T CB 1.361 70.096 68.868 -0.221 0.000 1.485 109 T HN 0.235 nan 8.240 nan 0.000 0.494 110 R N 0.260 120.711 120.500 -0.081 0.000 2.237 110 R HA 0.230 4.570 4.340 -0.000 0.000 0.195 110 R C 0.200 176.461 176.300 -0.064 0.000 0.956 110 R CA -0.275 55.790 56.100 -0.057 0.000 1.029 110 R CB 0.221 30.495 30.300 -0.043 0.000 0.972 110 R HN 0.526 nan 8.270 nan 0.000 0.493 111 E N 2.122 122.267 120.200 -0.091 0.000 2.467 111 E HA -0.061 4.289 4.350 -0.000 0.000 0.264 111 E C -1.588 174.960 176.600 -0.087 0.000 1.020 111 E CA -0.845 55.496 56.400 -0.097 0.000 0.945 111 E CB 0.411 30.024 29.700 -0.144 0.000 0.942 111 E HN 0.095 nan 8.360 nan 0.000 0.449 112 P HA 0.008 nan 4.420 nan 0.000 0.226 112 P C 0.317 177.580 177.300 -0.062 0.000 1.161 112 P CA 0.492 63.565 63.100 -0.044 0.000 0.804 112 P CB 0.644 32.335 31.700 -0.015 0.000 0.829 113 V N 0.945 120.795 119.914 -0.108 0.000 2.960 113 V HA 0.572 4.692 4.120 -0.000 0.000 0.315 113 V C -0.153 175.786 176.094 -0.259 0.000 1.087 113 V CA -0.757 61.446 62.300 -0.161 0.000 0.982 113 V CB 2.349 34.074 31.823 -0.164 0.000 1.039 113 V HN -0.027 nan 8.190 nan 0.000 0.437 114 M N 3.644 123.062 119.600 -0.302 0.000 2.265 114 M HA 0.509 4.989 4.480 -0.000 0.000 0.262 114 M C -2.206 173.855 176.300 -0.397 0.000 1.026 114 M CA -0.268 54.823 55.300 -0.349 0.000 0.987 114 M CB 1.434 33.890 32.600 -0.240 0.000 1.937 114 M HN 0.524 nan 8.290 nan 0.000 0.481 115 L N 3.493 124.363 121.223 -0.589 0.000 2.379 115 L HA 0.899 5.239 4.340 -0.000 0.000 0.269 115 L C -0.001 176.647 176.870 -0.371 0.000 1.084 115 L CA -0.700 53.783 54.840 -0.596 0.000 0.802 115 L CB 1.696 43.231 42.059 -0.872 0.000 1.175 115 L HN 0.818 nan 8.230 nan 0.000 0.448 116 A N 1.407 124.068 122.820 -0.264 0.000 2.343 116 A HA 0.449 4.769 4.320 -0.000 0.000 0.308 116 A C -1.000 176.400 177.584 -0.307 0.000 1.092 116 A CA -0.412 51.363 52.037 -0.437 0.000 0.751 116 A CB 1.412 20.001 19.000 -0.685 0.000 1.203 116 A HN 0.765 nan 8.150 nan 0.000 0.452 117 c N 4.320 122.822 118.600 -0.163 0.000 2.225 117 c HA 0.652 5.222 4.570 -0.000 0.000 0.323 117 c C -0.748 173.236 174.090 -0.176 0.000 1.164 117 c CA -0.736 55.530 56.329 -0.105 0.000 1.565 117 c CB -1.977 40.383 42.510 -0.250 0.000 2.124 117 c HN 0.660 nan 8.230 nan 0.000 0.461 118 Y N 4.202 124.592 120.300 0.151 0.000 2.335 118 Y HA 0.484 5.034 4.550 -0.000 0.000 0.331 118 Y C 0.523 176.678 175.900 0.424 0.000 1.094 118 Y CA -0.134 58.119 58.100 0.256 0.000 1.253 118 Y CB 0.776 39.369 38.460 0.221 0.000 1.203 118 Y HN 0.387 nan 8.280 nan 0.000 0.508 119 V N 4.084 124.336 119.914 0.563 0.000 2.483 119 V HA 0.466 4.586 4.120 -0.000 0.000 0.297 119 V C -0.845 175.708 176.094 0.764 0.000 1.027 119 V CA -1.022 61.559 62.300 0.469 0.000 0.855 119 V CB 0.656 32.591 31.823 0.187 0.000 0.995 119 V HN 0.882 nan 8.190 nan 0.000 0.424 120 W N 2.201 123.719 121.300 0.363 0.000 2.988 120 W HA 0.744 5.404 4.660 0.000 0.000 0.355 120 W C 0.682 177.308 176.519 0.179 0.000 1.233 120 W CA -0.468 57.018 57.345 0.235 0.000 1.176 120 W CB 1.032 30.559 29.460 0.111 0.000 1.477 120 W HN 1.079 nan 8.180 nan 0.000 0.582 121 G N 0.274 109.159 108.800 0.142 0.000 2.168 121 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.263 121 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.263 121 G C -0.269 174.643 174.900 0.020 0.000 0.977 121 G CA 0.523 45.646 45.100 0.038 0.000 0.659 121 G HN 1.275 nan 8.290 nan 0.000 0.533 122 F N -1.228 118.726 119.950 0.006 0.000 2.380 122 F HA 0.856 5.383 4.527 -0.000 0.000 0.321 122 F C -0.162 175.760 175.800 0.204 0.000 1.103 122 F CA -2.422 55.520 58.000 -0.095 0.000 1.067 122 F CB 1.010 39.726 39.000 -0.474 0.000 1.265 122 F HN 0.187 nan 8.300 nan 0.000 0.517 123 Y N 1.553 122.031 120.300 0.297 0.000 2.424 123 Y HA 0.452 5.002 4.550 -0.000 0.000 0.323 123 Y C -2.997 173.180 175.900 0.461 0.000 1.174 123 Y CA -2.383 55.942 58.100 0.376 0.000 1.060 123 Y CB 2.054 40.702 38.460 0.312 0.000 1.314 123 Y HN 0.426 nan 8.280 nan 0.000 0.439 124 P HA 0.215 nan 4.420 nan 0.000 0.288 124 P C -0.166 177.000 177.300 -0.223 0.000 1.291 124 P CA 0.809 63.437 63.100 -0.787 0.000 0.766 124 P CB 0.694 32.033 31.700 -0.602 0.000 1.242 125 A N -1.252 121.207 122.820 -0.600 0.000 2.066 125 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 125 A C 0.461 178.030 177.584 -0.024 0.000 1.157 125 A CA 1.031 52.768 52.037 -0.499 0.000 0.670 125 A CB -1.059 17.335 19.000 -1.010 0.000 0.804 125 A HN 0.512 nan 8.150 nan 0.000 0.453 126 E N -0.458 119.664 120.200 -0.130 0.000 2.366 126 E HA 0.395 4.745 4.350 -0.000 0.000 0.266 126 E C -0.611 175.903 176.600 -0.143 0.000 1.015 126 E CA 0.361 56.687 56.400 -0.123 0.000 0.906 126 E CB 1.096 30.690 29.700 -0.177 0.000 0.979 126 E HN 0.143 nan 8.360 nan 0.000 0.443 127 V N 2.679 122.525 119.914 -0.112 0.000 3.000 127 V HA 0.624 4.744 4.120 -0.000 0.000 0.300 127 V C -1.318 174.695 176.094 -0.136 0.000 1.251 127 V CA -0.426 61.762 62.300 -0.187 0.000 0.972 127 V CB 2.593 34.159 31.823 -0.429 0.000 1.065 127 V HN 0.836 nan 8.190 nan 0.000 0.431 128 T N 4.428 118.890 114.554 -0.154 0.000 2.841 128 T HA 0.829 5.179 4.350 -0.000 0.000 0.283 128 T C -0.822 173.772 174.700 -0.178 0.000 1.000 128 T CA -0.541 61.469 62.100 -0.149 0.000 0.977 128 T CB 1.458 70.245 68.868 -0.136 0.000 0.979 128 T HN 0.605 nan 8.240 nan 0.000 0.446 129 I N 2.824 123.283 120.570 -0.185 0.000 2.533 129 I HA 0.579 4.749 4.170 -0.000 0.000 0.290 129 I C -0.133 175.846 176.117 -0.232 0.000 1.056 129 I CA -0.828 60.333 61.300 -0.232 0.000 1.057 129 I CB 2.627 40.483 38.000 -0.240 0.000 1.240 129 I HN 0.982 nan 8.210 nan 0.000 0.423 130 T N -0.120 114.263 114.554 -0.284 0.000 2.903 130 T HA 0.600 4.950 4.350 -0.000 0.000 0.299 130 T C -1.340 173.190 174.700 -0.283 0.000 1.093 130 T CA -0.816 61.169 62.100 -0.192 0.000 1.002 130 T CB 1.501 70.310 68.868 -0.099 0.000 1.127 130 T HN 0.416 nan 8.240 nan 0.000 0.488 131 W N 0.448 121.736 121.300 -0.021 0.000 2.578 131 W HA 0.788 5.448 4.660 -0.000 0.000 0.346 131 W C 0.443 176.980 176.519 0.030 0.000 1.075 131 W CA -0.904 56.449 57.345 0.013 0.000 1.233 131 W CB 1.672 31.142 29.460 0.018 0.000 1.358 131 W HN 0.583 nan 8.180 nan 0.000 0.574 132 R N 1.637 122.344 120.500 0.344 0.000 2.515 132 R HA 0.206 4.546 4.340 -0.000 0.000 0.291 132 R C -0.969 175.448 176.300 0.196 0.000 1.046 132 R CA -0.958 55.260 56.100 0.198 0.000 0.914 132 R CB 1.616 31.975 30.300 0.098 0.000 1.191 132 R HN 0.338 nan 8.270 nan 0.000 0.435 133 K N 3.235 123.698 120.400 0.105 0.000 2.266 133 K HA 0.130 4.450 4.320 -0.000 0.000 0.274 133 K C -0.324 176.195 176.600 -0.134 0.000 1.090 133 K CA -0.073 56.155 56.287 -0.098 0.000 0.925 133 K CB 0.289 32.755 32.500 -0.058 0.000 1.225 133 K HN 0.629 nan 8.250 nan 0.000 0.458 134 N N 2.684 121.290 118.700 -0.157 0.000 2.936 134 N HA -0.187 4.553 4.740 -0.000 0.000 0.236 134 N C 0.326 175.810 175.510 -0.043 0.000 0.930 134 N CA 1.504 54.492 53.050 -0.102 0.000 0.966 134 N CB -0.958 37.463 38.487 -0.111 0.000 1.090 134 N HN 0.931 nan 8.380 nan 0.000 0.592 135 G N -0.492 108.298 108.800 -0.017 0.000 2.148 135 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.120 135 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.120 135 G C -0.430 174.472 174.900 0.004 0.000 1.034 135 G CA 0.055 45.154 45.100 -0.001 0.000 0.710 135 G HN 0.353 nan 8.290 nan 0.000 0.495 136 K N 0.050 120.458 120.400 0.013 0.000 2.443 136 K HA 0.606 4.926 4.320 -0.000 0.000 0.252 136 K C -0.332 176.294 176.600 0.042 0.000 0.933 136 K CA -1.115 55.182 56.287 0.017 0.000 0.792 136 K CB 2.717 35.220 32.500 0.005 0.000 1.185 136 K HN 0.130 nan 8.250 nan 0.000 0.425 137 L N 3.969 125.212 121.223 0.032 0.000 2.559 137 L HA 0.057 4.397 4.340 -0.000 0.000 0.274 137 L C -0.569 176.328 176.870 0.045 0.000 1.205 137 L CA 0.271 55.136 54.840 0.042 0.000 0.907 137 L CB 0.433 42.500 42.059 0.012 0.000 1.153 137 L HN 0.440 nan 8.230 nan 0.000 0.490 138 V N 4.021 123.985 119.914 0.084 0.000 2.769 138 V HA 0.609 4.729 4.120 -0.000 0.000 0.312 138 V C 0.043 176.163 176.094 0.044 0.000 1.061 138 V CA -1.134 61.202 62.300 0.061 0.000 0.931 138 V CB 1.840 33.720 31.823 0.095 0.000 1.010 138 V HN 0.839 nan 8.190 nan 0.000 0.433 139 M N 0.288 119.882 119.600 -0.009 0.000 2.450 139 M HA -0.101 4.379 4.480 -0.000 0.000 0.192 139 M C -1.765 174.511 176.300 -0.040 0.000 0.753 139 M CA 0.224 55.512 55.300 -0.020 0.000 0.532 139 M CB -2.714 29.894 32.600 0.013 0.000 1.263 139 M HN 0.709 nan 8.290 nan 0.000 0.885 140 P HA -0.116 nan 4.420 nan 0.000 0.216 140 P C 0.921 178.143 177.300 -0.130 0.000 1.150 140 P CA 1.474 64.463 63.100 -0.186 0.000 0.837 140 P CB 0.011 31.508 31.700 -0.337 0.000 0.786 141 H N -1.164 117.919 119.070 0.020 0.000 2.842 141 H HA 0.303 4.859 4.556 -0.000 0.000 0.312 141 H C 0.348 175.690 175.328 0.025 0.000 1.137 141 H CA 0.090 56.151 56.048 0.021 0.000 1.176 141 H CB -0.645 29.126 29.762 0.016 0.000 1.361 141 H HN 0.049 nan 8.280 nan 0.000 0.557 142 S N 0.239 116.002 115.700 0.105 0.000 2.537 142 S HA 0.332 4.802 4.470 -0.000 0.000 0.301 142 S C 0.032 174.666 174.600 0.057 0.000 1.092 142 S CA -0.716 57.532 58.200 0.081 0.000 1.048 142 S CB 0.979 64.222 63.200 0.072 0.000 1.053 142 S HN 0.215 nan 8.310 nan 0.000 0.501 143 S N 3.731 119.469 115.700 0.065 0.000 2.423 143 S HA 0.275 4.745 4.470 -0.000 0.000 0.302 143 S C 1.245 175.813 174.600 -0.054 0.000 1.143 143 S CA -0.170 58.069 58.200 0.064 0.000 1.080 143 S CB 0.666 63.941 63.200 0.125 0.000 1.081 143 S HN 0.829 nan 8.310 nan 0.000 0.522 144 A N 2.628 125.282 122.820 -0.276 0.000 2.121 144 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 144 A C 0.749 178.108 177.584 -0.375 0.000 1.154 144 A CA 0.608 52.436 52.037 -0.348 0.000 0.679 144 A CB -0.330 18.425 19.000 -0.407 0.000 0.795 144 A HN 0.855 nan 8.150 nan 0.000 0.458 145 H N 1.601 120.669 119.070 -0.003 0.000 3.008 145 H HA 0.214 4.770 4.556 -0.000 0.000 0.268 145 H C -0.521 174.811 175.328 0.007 0.000 1.323 145 H CA -0.333 55.707 56.048 -0.013 0.000 1.401 145 H CB 0.151 29.906 29.762 -0.012 0.000 1.556 145 H HN 0.133 nan 8.280 nan 0.000 0.502 146 K N 2.667 123.106 120.400 0.064 0.000 2.270 146 K HA 0.112 4.432 4.320 -0.000 0.000 0.276 146 K C 0.840 177.504 176.600 0.106 0.000 1.023 146 K CA -0.367 55.970 56.287 0.082 0.000 0.955 146 K CB 0.826 33.365 32.500 0.066 0.000 0.975 146 K HN 0.532 nan 8.250 nan 0.000 0.471 147 T N -1.136 113.487 114.554 0.115 0.000 2.897 147 T HA 0.604 4.954 4.350 -0.000 0.000 0.294 147 T C 0.073 174.870 174.700 0.162 0.000 1.004 147 T CA -0.981 61.188 62.100 0.115 0.000 1.106 147 T CB 1.356 70.282 68.868 0.097 0.000 0.949 147 T HN 0.503 nan 8.240 nan 0.000 0.520 148 A N 2.088 125.019 122.820 0.186 0.000 2.374 148 A HA 0.662 4.982 4.320 -0.000 0.000 0.317 148 A C -0.246 177.505 177.584 0.279 0.000 1.094 148 A CA -0.999 51.203 52.037 0.276 0.000 0.765 148 A CB 1.620 20.851 19.000 0.385 0.000 1.268 148 A HN 0.831 nan 8.150 nan 0.000 0.438 149 Q N 2.652 122.590 119.800 0.230 0.000 2.279 149 Q HA 0.474 4.814 4.340 -0.000 0.000 0.256 149 Q C -2.500 173.532 176.000 0.054 0.000 0.937 149 Q CA -1.760 54.126 55.803 0.137 0.000 0.933 149 Q CB 1.110 29.897 28.738 0.081 0.000 1.189 149 Q HN 0.478 nan 8.270 nan 0.000 0.417 150 P HA 0.127 nan 4.420 nan 0.000 0.279 150 P C -0.704 176.379 177.300 -0.361 0.000 1.239 150 P CA -0.228 62.531 63.100 -0.568 0.000 0.789 150 P CB 1.008 32.451 31.700 -0.428 0.000 0.933 151 N N 1.283 119.734 118.700 -0.417 0.000 2.353 151 N HA 0.038 4.778 4.740 -0.000 0.000 0.185 151 N C 1.507 176.917 175.510 -0.167 0.000 1.098 151 N CA 0.946 53.869 53.050 -0.212 0.000 0.872 151 N CB 0.019 38.414 38.487 -0.152 0.000 0.970 151 N HN 0.747 nan 8.380 nan 0.000 0.467 152 G N 1.868 110.534 108.800 -0.223 0.000 2.225 152 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 152 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 152 G C 0.212 175.090 174.900 -0.036 0.000 0.988 152 G CA 0.594 45.616 45.100 -0.130 0.000 0.625 152 G HN 0.523 nan 8.290 nan 0.000 0.527 153 D N -1.527 118.864 120.400 -0.015 0.000 2.559 153 D HA 0.307 4.947 4.640 -0.000 0.000 0.234 153 D C 0.681 177.145 176.300 0.273 0.000 1.226 153 D CA -0.808 53.268 54.000 0.127 0.000 0.830 153 D CB -0.708 40.120 40.800 0.047 0.000 1.028 153 D HN 0.667 nan 8.370 nan 0.000 0.492 154 W N 0.341 121.548 121.300 -0.155 0.000 3.382 154 W HA -0.214 4.445 4.660 -0.000 0.000 0.323 154 W C -0.125 176.376 176.519 -0.030 0.000 1.237 154 W CA 0.734 57.991 57.345 -0.147 0.000 0.652 154 W CB -2.713 26.559 29.460 -0.315 0.000 2.310 154 W HN 0.308 nan 8.180 nan 0.000 1.304 155 T N -3.343 111.232 114.554 0.035 0.000 2.896 155 T HA 0.823 5.173 4.350 -0.000 0.000 0.297 155 T C -0.854 173.677 174.700 -0.280 0.000 1.108 155 T CA -0.816 61.307 62.100 0.039 0.000 1.004 155 T CB 2.824 71.701 68.868 0.015 0.000 1.159 155 T HN -0.001 nan 8.240 nan 0.000 0.499 156 Y N 0.110 120.149 120.300 -0.436 0.000 2.665 156 Y HA 0.702 5.252 4.550 0.000 0.000 0.336 156 Y C -0.110 175.312 175.900 -0.798 0.000 1.085 156 Y CA -0.875 56.870 58.100 -0.593 0.000 1.096 156 Y CB 2.251 40.315 38.460 -0.659 0.000 1.301 156 Y HN 0.989 nan 8.280 nan 0.000 0.493 157 Q N -0.224 119.470 119.800 -0.177 0.000 2.435 157 Q HA 0.778 5.118 4.340 -0.000 0.000 0.282 157 Q C -1.628 174.572 176.000 0.334 0.000 1.020 157 Q CA -0.938 54.957 55.803 0.154 0.000 0.820 157 Q CB 2.979 31.835 28.738 0.196 0.000 1.436 157 Q HN 0.681 nan 8.270 nan 0.000 0.395 158 T N 0.596 115.418 114.554 0.446 0.000 2.693 158 T HA 0.696 5.046 4.350 -0.000 0.000 0.304 158 T C -2.200 172.656 174.700 0.259 0.000 1.471 158 T CA -0.449 61.847 62.100 0.326 0.000 0.993 158 T CB 1.503 70.568 68.868 0.329 0.000 1.554 158 T HN 0.803 nan 8.240 nan 0.000 0.496 159 L N -0.280 121.035 121.223 0.153 0.000 2.540 159 L HA 0.968 5.308 4.340 -0.000 0.000 0.256 159 L C -0.753 176.116 176.870 -0.001 0.000 1.001 159 L CA -1.007 53.839 54.840 0.010 0.000 0.843 159 L CB 1.097 43.085 42.059 -0.119 0.000 1.436 159 L HN 0.590 nan 8.230 nan 0.000 0.410 160 S N -1.073 114.579 115.700 -0.079 0.000 2.536 160 S HA 0.836 5.306 4.470 -0.000 0.000 0.287 160 S C -1.256 173.364 174.600 0.034 0.000 1.101 160 S CA -0.318 57.935 58.200 0.089 0.000 0.950 160 S CB 0.707 64.000 63.200 0.155 0.000 1.056 160 S HN 0.835 nan 8.310 nan 0.000 0.481 161 H N 1.597 120.744 119.070 0.128 0.000 2.616 161 H HA 0.773 5.329 4.556 -0.000 0.000 0.353 161 H C -0.910 174.241 175.328 -0.295 0.000 1.170 161 H CA -0.663 55.340 56.048 -0.074 0.000 1.212 161 H CB 1.567 31.243 29.762 -0.144 0.000 1.653 161 H HN 0.434 nan 8.280 nan 0.000 0.537 162 L N 1.495 122.411 121.223 -0.513 0.000 2.568 162 L HA 0.576 4.916 4.340 -0.000 0.000 0.262 162 L C -0.908 175.583 176.870 -0.632 0.000 0.980 162 L CA -0.434 53.917 54.840 -0.815 0.000 0.882 162 L CB 0.860 41.872 42.059 -1.746 0.000 1.198 162 L HN 0.782 nan 8.230 nan 0.000 0.425 163 A N 5.045 127.601 122.820 -0.441 0.000 2.404 163 A HA 0.646 4.966 4.320 -0.000 0.000 0.273 163 A C -0.517 176.857 177.584 -0.350 0.000 1.144 163 A CA -0.090 51.725 52.037 -0.369 0.000 0.806 163 A CB -0.147 18.675 19.000 -0.296 0.000 1.080 163 A HN 0.815 nan 8.150 nan 0.000 0.509 164 L N 0.270 121.275 121.223 -0.363 0.000 2.309 164 L HA 0.952 5.292 4.340 -0.000 0.000 0.240 164 L C -0.295 176.472 176.870 -0.172 0.000 1.136 164 L CA -0.557 54.105 54.840 -0.298 0.000 0.985 164 L CB 1.060 42.805 42.059 -0.523 0.000 1.572 164 L HN 0.221 nan 8.230 nan 0.000 0.426 165 T N 1.291 115.802 114.554 -0.072 0.000 3.187 165 T HA 0.515 4.865 4.350 -0.000 0.000 0.328 165 T C -2.811 171.965 174.700 0.126 0.000 0.951 165 T CA -0.505 61.607 62.100 0.020 0.000 1.049 165 T CB 1.209 70.094 68.868 0.028 0.000 1.015 165 T HN 0.699 nan 8.240 nan 0.000 0.461 166 P HA 0.343 nan 4.420 nan 0.000 0.269 166 P C -0.329 177.096 177.300 0.208 0.000 1.215 166 P CA -0.355 62.909 63.100 0.273 0.000 0.780 166 P CB 0.862 32.738 31.700 0.293 0.000 0.898 167 S N 0.451 116.267 115.700 0.193 0.000 3.025 167 S HA 0.151 4.621 4.470 -0.000 0.000 0.251 167 S C 0.048 174.775 174.600 0.212 0.000 0.954 167 S CA -0.272 58.038 58.200 0.182 0.000 1.092 167 S CB -0.712 62.562 63.200 0.124 0.000 1.079 167 S HN 0.452 nan 8.310 nan 0.000 0.543 168 Y N 0.614 120.933 120.300 0.030 0.000 4.745 168 Y HA -0.409 4.141 4.550 -0.000 0.000 0.253 168 Y C 1.851 177.733 175.900 -0.029 0.000 0.985 168 Y CA 1.568 59.657 58.100 -0.018 0.000 2.048 168 Y CB -1.224 37.223 38.460 -0.021 0.000 1.408 168 Y HN 0.542 nan 8.280 nan 0.000 0.505 169 G N -1.256 107.597 108.800 0.089 0.000 3.020 169 G HA2 0.086 4.046 3.960 -0.000 0.000 0.217 169 G HA3 0.086 4.046 3.960 -0.000 0.000 0.217 169 G C -0.060 174.822 174.900 -0.031 0.000 1.144 169 G CA 0.310 45.429 45.100 0.032 0.000 0.760 169 G HN 0.256 nan 8.290 nan 0.000 0.548 170 D N 0.898 121.266 120.400 -0.053 0.000 2.177 170 D HA 0.431 5.071 4.640 -0.000 0.000 0.247 170 D C -0.561 175.620 176.300 -0.198 0.000 1.063 170 D CA 0.305 54.202 54.000 -0.171 0.000 0.867 170 D CB 1.789 42.463 40.800 -0.211 0.000 1.168 170 D HN -0.193 nan 8.370 nan 0.000 0.445 171 T N 2.096 116.498 114.554 -0.253 0.000 2.815 171 T HA 0.299 4.649 4.350 -0.000 0.000 0.289 171 T C -0.616 174.011 174.700 -0.121 0.000 1.000 171 T CA -0.511 61.524 62.100 -0.108 0.000 0.958 171 T CB 0.208 69.043 68.868 -0.055 0.000 0.944 171 T HN 0.104 nan 8.240 nan 0.000 0.442 172 Y N 1.572 122.015 120.300 0.238 0.000 2.323 172 Y HA 0.548 5.098 4.550 -0.000 0.000 0.331 172 Y C 1.111 177.208 175.900 0.328 0.000 1.092 172 Y CA -0.635 57.643 58.100 0.296 0.000 1.150 172 Y CB 1.431 40.092 38.460 0.336 0.000 1.200 172 Y HN 0.450 nan 8.280 nan 0.000 0.472 173 T N 2.179 116.991 114.554 0.430 0.000 2.876 173 T HA 0.299 4.649 4.350 -0.000 0.000 0.289 173 T C -1.222 173.558 174.700 0.133 0.000 1.014 173 T CA -0.625 61.629 62.100 0.256 0.000 0.986 173 T CB 1.208 70.146 68.868 0.118 0.000 1.021 173 T HN 0.778 nan 8.240 nan 0.000 0.458 174 c N 3.906 122.419 118.600 -0.145 0.000 2.295 174 c HA 0.740 5.310 4.570 -0.000 0.000 0.331 174 c C -0.288 173.581 174.090 -0.368 0.000 1.280 174 c CA -0.297 55.642 56.329 -0.650 0.000 1.746 174 c CB -1.085 40.947 42.510 -0.796 0.000 2.328 174 c HN 0.704 nan 8.230 nan 0.000 0.521 175 V N 7.605 127.293 119.914 -0.376 0.000 2.334 175 V HA 0.429 4.549 4.120 -0.000 0.000 0.281 175 V C -0.101 175.849 176.094 -0.241 0.000 1.016 175 V CA -0.337 61.825 62.300 -0.229 0.000 0.832 175 V CB 1.190 32.920 31.823 -0.155 0.000 0.999 175 V HN 0.731 nan 8.190 nan 0.000 0.439 176 V N 4.717 124.512 119.914 -0.199 0.000 2.417 176 V HA 0.480 4.600 4.120 -0.000 0.000 0.291 176 V C -0.090 175.918 176.094 -0.143 0.000 1.024 176 V CA -0.600 61.585 62.300 -0.192 0.000 0.861 176 V CB 1.785 33.487 31.823 -0.201 0.000 0.985 176 V HN 0.894 nan 8.190 nan 0.000 0.436 177 E N 3.826 123.943 120.200 -0.138 0.000 2.165 177 E HA 0.493 4.843 4.350 -0.000 0.000 0.266 177 E C -1.183 175.363 176.600 -0.089 0.000 0.889 177 E CA -0.568 55.771 56.400 -0.101 0.000 0.756 177 E CB 1.943 31.583 29.700 -0.099 0.000 1.131 177 E HN 0.694 nan 8.360 nan 0.000 0.411 178 H N 3.653 122.626 119.070 -0.161 0.000 2.865 178 H HA 0.169 4.725 4.556 0.000 0.000 0.362 178 H C 0.806 176.076 175.328 -0.097 0.000 1.114 178 H CA -0.488 55.460 56.048 -0.166 0.000 1.208 178 H CB 1.382 31.008 29.762 -0.227 0.000 1.727 178 H HN 0.702 nan 8.280 nan 0.000 0.534 179 I N 0.967 121.264 120.570 -0.456 0.000 2.953 179 I HA 0.008 4.178 4.170 -0.000 0.000 0.271 179 I C 1.436 177.564 176.117 0.018 0.000 1.286 179 I CA 1.630 62.812 61.300 -0.198 0.000 1.449 179 I CB -0.206 37.652 38.000 -0.238 0.000 1.086 179 I HN 0.476 nan 8.210 nan 0.000 0.483 180 G N 0.973 109.973 108.800 0.333 0.000 2.683 180 G HA2 0.413 4.373 3.960 -0.000 0.000 0.213 180 G HA3 0.413 4.373 3.960 -0.000 0.000 0.213 180 G C 0.642 175.633 174.900 0.153 0.000 1.142 180 G CA 0.402 45.690 45.100 0.313 0.000 0.793 180 G HN 0.566 nan 8.290 nan 0.000 0.534 181 A N 1.028 123.922 122.820 0.124 0.000 2.291 181 A HA 0.678 4.998 4.320 -0.000 0.000 0.311 181 A C -0.773 176.821 177.584 0.017 0.000 1.224 181 A CA -1.338 50.724 52.037 0.041 0.000 0.821 181 A CB 1.725 20.731 19.000 0.010 0.000 1.172 181 A HN 0.038 nan 8.150 nan 0.000 0.494 182 P HA -0.104 nan 4.420 nan 0.000 0.215 182 P C -0.001 177.292 177.300 -0.012 0.000 1.157 182 P CA 1.345 64.444 63.100 -0.002 0.000 0.868 182 P CB 0.285 31.985 31.700 0.000 0.000 0.788 183 E N 0.166 120.358 120.200 -0.014 0.000 2.191 183 E HA 0.400 4.750 4.350 -0.000 0.000 0.274 183 E C -2.222 174.360 176.600 -0.030 0.000 0.948 183 E CA -2.731 53.656 56.400 -0.021 0.000 0.802 183 E CB 0.178 29.867 29.700 -0.019 0.000 1.137 183 E HN 0.096 nan 8.360 nan 0.000 0.397 184 P HA 0.009 nan 4.420 nan 0.000 0.267 184 P C -0.353 176.914 177.300 -0.055 0.000 1.195 184 P CA 0.457 63.526 63.100 -0.052 0.000 0.773 184 P CB 0.419 32.087 31.700 -0.054 0.000 0.837 185 I N 2.295 122.820 120.570 -0.074 0.000 2.355 185 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 185 I C -0.101 175.966 176.117 -0.082 0.000 0.999 185 I CA -0.492 60.763 61.300 -0.076 0.000 1.163 185 I CB 0.613 38.556 38.000 -0.095 0.000 1.316 185 I HN 0.061 nan 8.210 nan 0.000 0.454 186 L N 6.325 127.514 121.223 -0.057 0.000 2.317 186 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 186 L C -0.239 176.617 176.870 -0.023 0.000 1.024 186 L CA -0.761 54.050 54.840 -0.048 0.000 0.810 186 L CB 1.567 43.610 42.059 -0.027 0.000 1.240 186 L HN 0.471 nan 8.230 nan 0.000 0.427 187 R N 1.485 121.976 120.500 -0.014 0.000 2.502 187 R HA 0.374 4.714 4.340 -0.000 0.000 0.298 187 R C -1.538 174.826 176.300 0.108 0.000 1.018 187 R CA -0.574 55.551 56.100 0.042 0.000 0.899 187 R CB 1.104 31.425 30.300 0.037 0.000 1.181 187 R HN 0.448 nan 8.270 nan 0.000 0.444 188 D N 1.611 122.095 120.400 0.140 0.000 2.277 188 D HA 0.342 4.982 4.640 -0.000 0.000 0.250 188 D C -0.820 175.666 176.300 0.310 0.000 1.032 188 D CA -0.015 54.109 54.000 0.207 0.000 0.947 188 D CB 1.060 41.935 40.800 0.124 0.000 1.159 188 D HN 0.372 nan 8.370 nan 0.000 0.460 189 W N 0.696 122.089 121.300 0.154 0.000 2.998 189 W HA 0.445 5.105 4.660 -0.000 0.000 0.335 189 W C -1.246 175.338 176.519 0.109 0.000 1.110 189 W CA -0.551 56.876 57.345 0.136 0.000 1.230 189 W CB 1.467 31.029 29.460 0.170 0.000 1.405 189 W HN 0.349 nan 8.180 nan 0.000 0.493 190 T N 2.661 116.652 114.554 -0.939 0.000 2.893 190 T HA 0.404 4.754 4.350 -0.000 0.000 0.293 190 T C -2.429 171.347 174.700 -1.540 0.000 1.027 190 T CA -1.851 59.651 62.100 -0.995 0.000 0.988 190 T CB 2.250 70.833 68.868 -0.476 0.000 1.043 190 T HN 0.204 nan 8.240 nan 0.000 0.461 191 P HA 0.047 nan 4.420 nan 0.000 0.221 191 P C 1.635 178.544 177.300 -0.651 0.000 1.145 191 P CA 0.836 63.272 63.100 -1.107 0.000 0.795 191 P CB -0.166 30.850 31.700 -1.140 0.000 0.775 192 G N -1.016 107.445 108.800 -0.565 0.000 2.650 192 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.214 192 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.214 192 G C 1.210 176.075 174.900 -0.057 0.000 1.136 192 G CA 0.019 45.071 45.100 -0.080 0.000 0.789 192 G HN 0.106 nan 8.290 nan 0.000 0.536 193 L N 2.528 123.664 121.223 -0.146 0.000 2.034 193 L HA -0.237 4.103 4.340 -0.000 0.000 0.217 193 L C 3.211 180.089 176.870 0.013 0.000 1.077 193 L CA 2.025 56.830 54.840 -0.059 0.000 0.769 193 L CB -1.295 40.726 42.059 -0.064 0.000 0.890 193 L HN 0.447 nan 8.230 nan 0.000 0.435 194 S N -0.129 115.594 115.700 0.038 0.000 2.429 194 S HA -0.227 4.243 4.470 -0.000 0.000 0.251 194 S C -0.075 174.553 174.600 0.048 0.000 1.104 194 S CA 1.767 60.002 58.200 0.059 0.000 1.130 194 S CB -2.530 60.715 63.200 0.074 0.000 1.000 194 S HN 0.488 nan 8.310 nan 0.000 0.449 195 P HA 0.052 nan 4.420 nan 0.000 0.226 195 P C 0.679 177.996 177.300 0.029 0.000 1.153 195 P CA 0.888 64.009 63.100 0.034 0.000 0.777 195 P CB -0.117 31.602 31.700 0.031 0.000 0.794 196 M N -0.207 119.410 119.600 0.029 0.000 2.637 196 M HA 0.237 4.717 4.480 -0.000 0.000 0.286 196 M C 0.085 176.404 176.300 0.032 0.000 1.246 196 M CA 0.200 55.516 55.300 0.027 0.000 0.978 196 M CB -0.225 32.389 32.600 0.023 0.000 1.417 196 M HN 0.050 nan 8.290 nan 0.000 0.487 197 Q N -0.097 119.724 119.800 0.036 0.000 2.372 197 Q HA 0.661 5.001 4.340 -0.000 0.000 0.273 197 Q C -0.007 176.014 176.000 0.035 0.000 1.078 197 Q CA -0.513 55.315 55.803 0.040 0.000 0.806 197 Q CB 2.740 31.510 28.738 0.054 0.000 1.332 197 Q HN 0.346 nan 8.270 nan 0.000 0.435 198 T N -1.690 112.883 114.554 0.030 0.000 2.587 198 T HA 0.733 5.083 4.350 -0.000 0.000 0.282 198 T C -0.283 174.429 174.700 0.020 0.000 1.018 198 T CA -0.789 61.326 62.100 0.025 0.000 1.120 198 T CB 0.504 69.385 68.868 0.020 0.000 1.538 198 T HN 0.627 nan 8.240 nan 0.000 0.480 199 L N 0.000 121.232 121.223 0.015 0.000 2.949 199 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 199 L CA 0.000 54.846 54.840 0.010 0.000 0.813 199 L CB 0.000 42.063 42.059 0.007 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502