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 3mok_1_A DATA FIRST_RESID 2 DATA SEQUENCE SISISYSTTY SGWTVADYLA DWSAYFGDVN HRPGQVVDGS NTGGFNPGPF DATA SEQUENCE DGSQYALKST ASDAAFIAGG DLHYTLFSNP SHTLWGKLDS IALGDTLTGG DATA SEQUENCE ASSGGYALDS QEVSFSNLGL DSPIAQGRDG TVHKVVYGLM SGDSSALQGQ DATA SEQUENCE IDALLKAVDP SLSINSTFDQ LAAAGVAHAT PA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.637 174.600 0.062 0.000 1.055 2 S CA 0.000 58.229 58.200 0.048 0.000 1.107 2 S CB 0.000 63.227 63.200 0.045 0.000 0.593 3 I N 1.823 122.433 120.570 0.066 0.000 2.775 3 I HA 0.356 4.468 4.170 -0.096 0.000 0.290 3 I C 0.066 176.245 176.117 0.102 0.000 1.203 3 I CA 0.716 62.070 61.300 0.090 0.000 1.433 3 I CB 0.816 38.874 38.000 0.097 0.000 1.354 3 I HN 0.801 nan 8.210 nan 0.000 0.579 4 S N 7.416 123.189 115.700 0.121 0.000 2.500 4 S HA 0.676 5.089 4.470 -0.096 0.000 0.301 4 S C -0.720 173.959 174.600 0.132 0.000 1.092 4 S CA -0.736 57.545 58.200 0.135 0.000 1.030 4 S CB 0.947 64.233 63.200 0.142 0.000 1.031 4 S HN 0.500 nan 8.310 nan 0.000 0.483 5 I N 2.966 123.608 120.570 0.120 0.000 2.498 5 I HA 0.395 4.507 4.170 -0.096 0.000 0.290 5 I C -0.275 175.896 176.117 0.089 0.000 1.032 5 I CA -0.570 60.767 61.300 0.062 0.000 1.073 5 I CB 2.225 40.300 38.000 0.126 0.000 1.251 5 I HN 0.539 nan 8.210 nan 0.000 0.426 6 S N 6.176 121.857 115.700 -0.032 0.000 2.472 6 S HA 0.718 5.130 4.470 -0.096 0.000 0.303 6 S C -1.237 173.273 174.600 -0.150 0.000 1.099 6 S CA -0.388 57.781 58.200 -0.050 0.000 1.077 6 S CB 0.744 63.892 63.200 -0.086 0.000 1.031 6 S HN 0.468 nan 8.310 nan 0.000 0.487 7 Y N 1.466 121.588 120.300 -0.297 0.000 2.470 7 Y HA 0.675 5.171 4.550 -0.090 0.000 0.341 7 Y C -0.232 175.481 175.900 -0.313 0.000 1.021 7 Y CA -1.093 56.711 58.100 -0.493 0.000 1.025 7 Y CB 0.752 38.696 38.460 -0.861 0.000 1.266 7 Y HN 0.500 nan 8.280 nan 0.000 0.448 8 S N 1.474 117.042 115.700 -0.221 0.000 2.560 8 S HA 0.039 4.451 4.470 -0.096 0.000 0.284 8 S C 1.296 175.799 174.600 -0.161 0.000 1.327 8 S CA 0.302 58.388 58.200 -0.190 0.000 1.055 8 S CB 0.451 63.587 63.200 -0.107 0.000 0.868 8 S HN 1.063 nan 8.310 nan 0.000 0.506 9 T N 2.092 116.529 114.554 -0.194 0.000 3.051 9 T HA -0.085 4.207 4.350 -0.096 0.000 0.269 9 T C 1.715 176.348 174.700 -0.111 0.000 1.127 9 T CA 1.512 63.558 62.100 -0.090 0.000 1.107 9 T CB -0.940 67.875 68.868 -0.088 0.000 0.898 9 T HN 0.668 nan 8.240 nan 0.000 0.517 10 T N 1.368 115.741 114.554 -0.301 0.000 2.721 10 T HA -0.137 4.156 4.350 -0.096 0.000 0.268 10 T C 0.756 175.061 174.700 -0.657 0.000 1.038 10 T CA 1.522 63.294 62.100 -0.547 0.000 1.145 10 T CB -0.482 67.839 68.868 -0.912 0.000 0.858 10 T HN 0.670 nan 8.240 nan 0.000 0.459 11 Y N 0.652 120.828 120.300 -0.207 0.000 2.485 11 Y HA 0.375 4.854 4.550 -0.118 0.000 0.260 11 Y C 2.342 178.314 175.900 0.120 0.000 1.173 11 Y CA -0.814 57.086 58.100 -0.333 0.000 1.252 11 Y CB -0.397 37.645 38.460 -0.697 0.000 1.123 11 Y HN 0.070 nan 8.280 nan 0.000 0.524 12 S N 0.351 116.229 115.700 0.297 0.000 2.372 12 S HA -0.252 4.160 4.470 -0.096 0.000 0.227 12 S C 2.265 177.054 174.600 0.315 0.000 1.044 12 S CA 1.834 60.238 58.200 0.340 0.000 1.050 12 S CB -0.720 62.664 63.200 0.307 0.000 0.901 12 S HN 0.697 nan 8.310 nan 0.000 0.447 13 G N -0.741 108.284 108.800 0.375 0.000 2.985 13 G HA2 0.139 4.042 3.960 -0.096 0.000 0.209 13 G HA3 0.139 4.042 3.960 -0.096 0.000 0.209 13 G C -0.251 174.877 174.900 0.379 0.000 1.165 13 G CA -0.468 44.816 45.100 0.307 0.000 0.776 13 G HN 0.286 nan 8.290 nan 0.000 0.541 14 W N 1.511 122.965 121.300 0.256 0.000 2.237 14 W HA 0.483 5.100 4.660 -0.070 0.000 0.335 14 W C 1.072 177.684 176.519 0.155 0.000 1.230 14 W CA -0.824 56.688 57.345 0.277 0.000 1.253 14 W CB 0.503 30.246 29.460 0.472 0.000 1.129 14 W HN -0.029 nan 8.180 nan 0.000 0.590 15 T N -1.894 112.823 114.554 0.272 0.000 2.849 15 T HA 0.223 4.515 4.350 -0.096 0.000 0.284 15 T C 0.831 175.538 174.700 0.011 0.000 1.004 15 T CA -0.720 61.392 62.100 0.019 0.000 1.021 15 T CB 0.931 69.801 68.868 0.003 0.000 1.013 15 T HN 0.220 nan 8.240 nan 0.000 0.527 16 V N 1.710 121.463 119.914 -0.267 0.000 2.343 16 V HA -0.101 3.961 4.120 -0.096 0.000 0.247 16 V C 3.130 179.322 176.094 0.164 0.000 1.051 16 V CA 2.214 64.449 62.300 -0.109 0.000 1.036 16 V CB -1.700 30.037 31.823 -0.143 0.000 0.654 16 V HN 1.075 nan 8.190 nan 0.000 0.451 17 A N -0.087 122.781 122.820 0.080 0.000 1.902 17 A HA -0.248 4.015 4.320 -0.096 0.000 0.217 17 A C 2.012 179.695 177.584 0.166 0.000 1.181 17 A CA 1.978 54.071 52.037 0.093 0.000 0.623 17 A CB -0.615 18.407 19.000 0.037 0.000 0.818 17 A HN 0.535 nan 8.150 nan 0.000 0.443 18 D N -1.593 118.941 120.400 0.223 0.000 2.117 18 D HA -0.170 4.413 4.640 -0.096 0.000 0.197 18 D C 1.697 178.317 176.300 0.533 0.000 0.987 18 D CA 1.710 55.894 54.000 0.306 0.000 0.829 18 D CB -0.463 40.515 40.800 0.296 0.000 0.961 18 D HN 0.624 nan 8.370 nan 0.000 0.460 19 Y N 1.485 122.119 120.300 0.557 0.000 2.163 19 Y HA -0.122 4.385 4.550 -0.072 0.000 0.288 19 Y C 2.226 178.302 175.900 0.292 0.000 1.136 19 Y CA 1.262 59.603 58.100 0.402 0.000 1.147 19 Y CB -0.487 38.134 38.460 0.270 0.000 0.987 19 Y HN -0.110 nan 8.280 nan 0.000 0.509 20 L N -0.112 121.178 121.223 0.112 0.000 2.083 20 L HA -0.215 4.067 4.340 -0.096 0.000 0.209 20 L C 2.803 179.701 176.870 0.047 0.000 1.083 20 L CA 1.154 56.016 54.840 0.036 0.000 0.752 20 L CB -1.081 41.038 42.059 0.100 0.000 0.899 20 L HN 0.357 nan 8.230 nan 0.000 0.433 21 A N 0.055 122.922 122.820 0.079 0.000 1.902 21 A HA -0.304 3.959 4.320 -0.096 0.000 0.217 21 A C 1.965 179.576 177.584 0.045 0.000 1.181 21 A CA 2.276 54.352 52.037 0.064 0.000 0.623 21 A CB -0.660 18.390 19.000 0.083 0.000 0.818 21 A HN 0.463 nan 8.150 nan 0.000 0.443 22 D N -2.057 118.416 120.400 0.122 0.000 2.097 22 D HA -0.186 4.397 4.640 -0.096 0.000 0.197 22 D C 1.657 178.006 176.300 0.081 0.000 0.984 22 D CA 1.426 55.547 54.000 0.202 0.000 0.826 22 D CB -0.281 40.779 40.800 0.434 0.000 0.973 22 D HN 0.605 nan 8.370 nan 0.000 0.460 23 W N 0.859 122.003 121.300 -0.260 0.000 2.335 23 W HA -0.164 4.447 4.660 -0.082 0.000 0.311 23 W C 2.489 179.030 176.519 0.037 0.000 1.213 23 W CA 1.881 59.151 57.345 -0.124 0.000 1.274 23 W CB -0.442 28.826 29.460 -0.321 0.000 1.148 23 W HN -0.130 nan 8.180 nan 0.000 0.498 24 S N 0.337 116.098 115.700 0.102 0.000 2.368 24 S HA -0.201 4.211 4.470 -0.096 0.000 0.225 24 S C 1.998 176.491 174.600 -0.179 0.000 1.030 24 S CA 1.555 59.706 58.200 -0.082 0.000 0.999 24 S CB -0.998 62.219 63.200 0.029 0.000 0.844 24 S HN 0.414 nan 8.310 nan 0.000 0.459 25 A N 0.365 123.051 122.820 -0.225 0.000 1.933 25 A HA -0.137 4.126 4.320 -0.096 0.000 0.218 25 A C 1.982 179.426 177.584 -0.234 0.000 1.175 25 A CA 1.615 53.424 52.037 -0.380 0.000 0.628 25 A CB -0.863 17.567 19.000 -0.951 0.000 0.814 25 A HN 0.592 nan 8.150 nan 0.000 0.444 26 Y N -0.979 119.152 120.300 -0.281 0.000 2.242 26 Y HA -0.131 4.358 4.550 -0.102 0.000 0.291 26 Y C 1.901 177.665 175.900 -0.226 0.000 1.137 26 Y CA 1.114 59.138 58.100 -0.126 0.000 1.181 26 Y CB -0.723 37.701 38.460 -0.060 0.000 0.989 26 Y HN 0.339 nan 8.280 nan 0.000 0.527 27 F N 0.257 119.840 119.950 -0.613 0.000 2.161 27 F HA -0.122 4.344 4.527 -0.103 0.000 0.300 27 F C 2.317 177.869 175.800 -0.414 0.000 1.089 27 F CA 1.896 59.479 58.000 -0.695 0.000 1.282 27 F CB -0.506 37.947 39.000 -0.911 0.000 1.010 27 F HN 0.085 nan 8.300 nan 0.000 0.485 28 G N -1.703 107.061 108.800 -0.060 0.000 2.551 28 G HA2 -0.064 3.838 3.960 -0.096 0.000 0.216 28 G HA3 -0.064 3.838 3.960 -0.096 0.000 0.216 28 G C -0.626 174.224 174.900 -0.084 0.000 1.137 28 G CA 0.735 45.810 45.100 -0.041 0.000 0.798 28 G HN 0.317 nan 8.290 nan 0.000 0.536 29 D N -1.152 119.193 120.400 -0.092 0.000 2.591 29 D HA 0.090 4.672 4.640 -0.096 0.000 0.222 29 D C 0.838 177.158 176.300 0.033 0.000 1.360 29 D CA -0.608 53.375 54.000 -0.028 0.000 0.967 29 D CB 1.335 42.156 40.800 0.036 0.000 1.456 29 D HN -0.153 nan 8.370 nan 0.000 0.588 30 V N 4.544 124.441 119.914 -0.027 0.000 2.453 30 V HA -0.254 3.808 4.120 -0.096 0.000 0.252 30 V C 1.384 177.613 176.094 0.225 0.000 1.068 30 V CA 2.401 64.755 62.300 0.090 0.000 1.070 30 V CB -0.452 31.379 31.823 0.014 0.000 0.664 30 V HN 0.567 nan 8.190 nan 0.000 0.461 31 N N -0.893 117.890 118.700 0.137 0.000 2.520 31 N HA -0.177 4.505 4.740 -0.096 0.000 0.185 31 N C 1.639 177.233 175.510 0.141 0.000 1.068 31 N CA 0.941 54.060 53.050 0.114 0.000 0.911 31 N CB -0.280 38.250 38.487 0.072 0.000 0.961 31 N HN 0.733 nan 8.380 nan 0.000 0.446 32 H N 0.971 120.116 119.070 0.126 0.000 2.456 32 H HA 0.105 4.602 4.556 -0.099 0.000 0.296 32 H C -0.090 175.286 175.328 0.079 0.000 1.079 32 H CA 1.085 57.201 56.048 0.113 0.000 1.322 32 H CB 0.328 30.179 29.762 0.149 0.000 1.388 32 H HN 0.003 nan 8.280 nan 0.000 0.538 33 R N 1.301 121.829 120.500 0.046 0.000 2.335 33 R HA 0.247 4.529 4.340 -0.096 0.000 0.302 33 R C -2.718 173.562 176.300 -0.034 0.000 1.147 33 R CA -2.038 53.999 56.100 -0.106 0.000 1.111 33 R CB 1.191 31.281 30.300 -0.349 0.000 1.122 33 R HN 0.205 nan 8.270 nan 0.000 0.557 34 P HA -0.063 nan 4.420 nan 0.000 0.262 34 P C 0.857 178.155 177.300 -0.003 0.000 1.182 34 P CA 1.147 64.243 63.100 -0.008 0.000 0.761 34 P CB 0.801 32.491 31.700 -0.017 0.000 0.795 35 G N 1.391 110.198 108.800 0.012 0.000 2.284 35 G HA2 -0.173 3.729 3.960 -0.096 0.000 0.216 35 G HA3 -0.173 3.729 3.960 -0.096 0.000 0.216 35 G C 0.059 174.974 174.900 0.026 0.000 1.009 35 G CA -0.481 44.626 45.100 0.012 0.000 0.625 35 G HN 0.515 nan 8.290 nan 0.000 0.501 36 Q N 0.781 120.609 119.800 0.047 0.000 2.340 36 Q HA 0.567 4.849 4.340 -0.096 0.000 0.249 36 Q C 0.606 176.657 176.000 0.084 0.000 0.957 36 Q CA 0.276 56.133 55.803 0.088 0.000 0.882 36 Q CB 1.984 30.830 28.738 0.181 0.000 1.235 36 Q HN 1.166 nan 8.270 nan 0.000 0.439 37 V N -1.791 118.163 119.914 0.067 0.000 2.960 37 V HA 0.668 4.730 4.120 -0.096 0.000 0.315 37 V C -0.250 175.858 176.094 0.023 0.000 1.087 37 V CA -1.083 61.239 62.300 0.037 0.000 0.982 37 V CB 2.018 33.852 31.823 0.019 0.000 1.039 37 V HN 0.386 nan 8.190 nan 0.000 0.437 38 V N 3.306 123.214 119.914 -0.011 0.000 2.334 38 V HA 0.510 4.572 4.120 -0.096 0.000 0.267 38 V C -0.127 175.944 176.094 -0.038 0.000 1.040 38 V CA 0.262 62.534 62.300 -0.047 0.000 0.866 38 V CB 0.485 32.259 31.823 -0.081 0.000 1.019 38 V HN 1.171 nan 8.190 nan 0.000 0.468 39 D N 2.451 122.831 120.400 -0.033 0.000 2.672 39 D HA 0.139 4.721 4.640 -0.096 0.000 0.287 39 D C 0.554 176.837 176.300 -0.030 0.000 1.559 39 D CA -0.101 53.883 54.000 -0.027 0.000 0.796 39 D CB 0.164 40.956 40.800 -0.013 0.000 1.181 39 D HN 0.504 nan 8.370 nan 0.000 0.458 40 G N -0.200 108.574 108.800 -0.044 0.000 2.403 40 G HA2 0.392 4.295 3.960 -0.096 0.000 0.259 40 G HA3 0.392 4.295 3.960 -0.096 0.000 0.259 40 G C 0.549 175.420 174.900 -0.049 0.000 1.244 40 G CA -0.345 44.728 45.100 -0.044 0.000 0.849 40 G HN 0.063 nan 8.290 nan 0.000 0.532 41 S N 0.999 116.677 115.700 -0.037 0.000 2.499 41 S HA 0.033 4.445 4.470 -0.096 0.000 0.225 41 S C 1.137 175.716 174.600 -0.035 0.000 1.050 41 S CA -0.261 57.919 58.200 -0.034 0.000 0.928 41 S CB 0.028 63.215 63.200 -0.022 0.000 0.803 41 S HN 0.632 nan 8.310 nan 0.000 0.506 42 N N 2.834 121.516 118.700 -0.029 0.000 2.401 42 N HA 0.068 4.750 4.740 -0.096 0.000 0.255 42 N C 0.644 176.112 175.510 -0.070 0.000 1.110 42 N CA 0.355 53.394 53.050 -0.018 0.000 0.949 42 N CB 1.213 39.714 38.487 0.022 0.000 1.110 42 N HN 0.296 nan 8.380 nan 0.000 0.490 43 T N 0.492 114.991 114.554 -0.091 0.000 3.086 43 T HA 0.374 4.666 4.350 -0.096 0.000 0.250 43 T C 0.975 175.512 174.700 -0.272 0.000 1.074 43 T CA 0.329 62.335 62.100 -0.157 0.000 0.988 43 T CB -0.198 68.600 68.868 -0.117 0.000 0.988 43 T HN 0.640 nan 8.240 nan 0.000 0.530 44 G N -0.066 108.552 108.800 -0.302 0.000 2.545 44 G HA2 0.396 4.298 3.960 -0.096 0.000 0.216 44 G HA3 0.396 4.298 3.960 -0.096 0.000 0.216 44 G C 0.064 174.684 174.900 -0.467 0.000 1.314 44 G CA -0.465 44.234 45.100 -0.669 0.000 0.906 44 G HN 1.885 nan 8.290 nan 0.000 0.563 45 G N -2.687 105.684 108.800 -0.716 0.000 2.340 45 G HA2 0.518 4.421 3.960 -0.096 0.000 0.282 45 G HA3 0.518 4.421 3.960 -0.096 0.000 0.282 45 G C -0.803 173.880 174.900 -0.361 0.000 1.312 45 G CA -0.002 44.877 45.100 -0.367 0.000 0.942 45 G HN 1.414 nan 8.290 nan 0.000 0.495 46 F N 1.298 121.271 119.950 0.037 0.000 2.384 46 F HA 0.603 5.075 4.527 -0.092 0.000 0.338 46 F C 0.669 176.541 175.800 0.121 0.000 1.103 46 F CA -0.196 57.872 58.000 0.113 0.000 1.157 46 F CB 1.781 40.823 39.000 0.069 0.000 1.167 46 F HN 0.473 nan 8.300 nan 0.000 0.529 47 N N 3.823 122.719 118.700 0.325 0.000 2.491 47 N HA 0.402 5.084 4.740 -0.096 0.000 0.274 47 N C -2.503 173.084 175.510 0.130 0.000 1.023 47 N CA -2.376 50.782 53.050 0.180 0.000 0.902 47 N CB 1.991 40.562 38.487 0.139 0.000 1.267 47 N HN 0.042 nan 8.380 nan 0.000 0.503 48 P HA 0.191 nan 4.420 nan 0.000 0.227 48 P C 0.260 177.587 177.300 0.045 0.000 1.161 48 P CA 0.680 63.802 63.100 0.037 0.000 0.788 48 P CB -0.003 31.704 31.700 0.011 0.000 0.822 49 G N 0.311 109.152 108.800 0.070 0.000 2.760 49 G HA2 -0.158 3.744 3.960 -0.096 0.000 0.246 49 G HA3 -0.158 3.744 3.960 -0.096 0.000 0.246 49 G C -1.837 173.016 174.900 -0.078 0.000 1.359 49 G CA -0.118 44.980 45.100 -0.002 0.000 0.861 49 G HN 0.024 nan 8.290 nan 0.000 0.541 50 P HA 0.202 nan 4.420 nan 0.000 0.224 50 P C 0.808 177.561 177.300 -0.912 0.000 1.157 50 P CA 1.327 64.150 63.100 -0.460 0.000 0.799 50 P CB 0.050 31.462 31.700 -0.480 0.000 0.809 51 F N -0.312 119.518 119.950 -0.201 0.000 2.817 51 F HA 0.325 4.795 4.527 -0.096 0.000 0.319 51 F C -0.407 174.809 175.800 -0.974 0.000 1.136 51 F CA -0.615 57.016 58.000 -0.614 0.000 1.177 51 F CB 0.234 39.121 39.000 -0.189 0.000 1.088 51 F HN -0.199 nan 8.300 nan 0.000 0.520 52 D N -1.154 118.878 120.400 -0.614 0.000 2.661 52 D HA 0.713 5.295 4.640 -0.096 0.000 0.228 52 D C -0.105 176.126 176.300 -0.115 0.000 1.210 52 D CA -0.623 53.134 54.000 -0.404 0.000 0.826 52 D CB 2.290 43.033 40.800 -0.095 0.000 1.542 52 D HN 0.154 nan 8.370 nan 0.000 0.447 53 G N -1.022 107.784 108.800 0.009 0.000 2.356 53 G HA2 0.371 4.273 3.960 -0.096 0.000 0.294 53 G HA3 0.371 4.273 3.960 -0.096 0.000 0.294 53 G C 0.174 175.111 174.900 0.062 0.000 1.423 53 G CA -0.324 44.844 45.100 0.114 0.000 0.806 53 G HN 0.456 nan 8.290 nan 0.000 0.527 54 S N -1.368 114.369 115.700 0.060 0.000 2.496 54 S HA 0.195 4.607 4.470 -0.096 0.000 0.224 54 S C 0.701 175.349 174.600 0.079 0.000 0.996 54 S CA 0.729 58.955 58.200 0.043 0.000 0.927 54 S CB 0.020 63.238 63.200 0.031 0.000 0.774 54 S HN 0.580 nan 8.310 nan 0.000 0.524 55 Q N -0.431 119.445 119.800 0.126 0.000 2.397 55 Q HA 0.537 4.819 4.340 -0.096 0.000 0.275 55 Q C -2.079 173.990 176.000 0.116 0.000 1.090 55 Q CA -0.827 55.047 55.803 0.118 0.000 0.809 55 Q CB 2.217 31.032 28.738 0.129 0.000 1.362 55 Q HN 0.437 nan 8.270 nan 0.000 0.431 56 Y N 0.738 120.945 120.300 -0.155 0.000 2.326 56 Y HA 0.699 5.192 4.550 -0.095 0.000 0.329 56 Y C -1.538 174.074 175.900 -0.481 0.000 0.973 56 Y CA -0.625 57.188 58.100 -0.479 0.000 1.162 56 Y CB 1.173 39.242 38.460 -0.652 0.000 1.147 56 Y HN 0.727 nan 8.280 nan 0.000 0.456 57 A N 5.850 127.868 122.820 -1.337 0.000 2.355 57 A HA 0.860 5.122 4.320 -0.096 0.000 0.324 57 A C -2.235 174.440 177.584 -1.515 0.000 1.117 57 A CA -0.716 50.532 52.037 -1.316 0.000 0.785 57 A CB 1.545 19.752 19.000 -1.321 0.000 1.254 57 A HN 0.779 nan 8.150 nan 0.000 0.453 58 L N 0.670 121.123 121.223 -1.283 0.000 2.513 58 L HA 0.551 4.833 4.340 -0.096 0.000 0.261 58 L C -0.729 175.887 176.870 -0.424 0.000 0.945 58 L CA -0.253 54.095 54.840 -0.820 0.000 0.848 58 L CB 2.066 43.746 42.059 -0.632 0.000 1.334 58 L HN 0.755 nan 8.230 nan 0.000 0.407 59 K N 2.457 122.694 120.400 -0.272 0.000 2.182 59 K HA 0.552 4.814 4.320 -0.096 0.000 0.262 59 K C -0.281 176.142 176.600 -0.294 0.000 0.957 59 K CA -0.445 55.715 56.287 -0.211 0.000 0.842 59 K CB 1.733 34.109 32.500 -0.207 0.000 1.099 59 K HN 0.730 nan 8.250 nan 0.000 0.438 60 S N 1.184 116.478 115.700 -0.676 0.000 2.559 60 S HA -0.071 4.341 4.470 -0.096 0.000 0.282 60 S C 1.307 175.596 174.600 -0.518 0.000 1.336 60 S CA 0.578 58.132 58.200 -1.078 0.000 1.037 60 S CB 0.525 62.649 63.200 -1.794 0.000 0.853 60 S HN 0.763 nan 8.310 nan 0.000 0.523 61 T N 1.184 115.510 114.554 -0.380 0.000 3.054 61 T HA 0.248 4.541 4.350 -0.096 0.000 0.259 61 T C 1.595 176.153 174.700 -0.237 0.000 1.092 61 T CA 0.557 62.516 62.100 -0.236 0.000 1.121 61 T CB -0.268 68.519 68.868 -0.134 0.000 0.912 61 T HN 0.667 nan 8.240 nan 0.000 0.489 62 A N 1.318 123.953 122.820 -0.307 0.000 2.081 62 A HA 0.551 4.813 4.320 -0.096 0.000 0.214 62 A C 1.450 178.852 177.584 -0.304 0.000 1.158 62 A CA 0.537 52.423 52.037 -0.253 0.000 0.724 62 A CB -0.100 18.769 19.000 -0.218 0.000 0.826 62 A HN 0.759 nan 8.150 nan 0.000 0.463 63 S N -2.153 113.274 115.700 -0.454 0.000 2.672 63 S HA 0.398 4.810 4.470 -0.096 0.000 0.271 63 S C -0.994 173.307 174.600 -0.499 0.000 1.171 63 S CA -0.366 57.532 58.200 -0.504 0.000 0.817 63 S CB 0.505 63.174 63.200 -0.885 0.000 1.150 63 S HN -0.016 nan 8.310 nan 0.000 0.478 64 D N 1.146 121.307 120.400 -0.399 0.000 2.328 64 D HA 0.341 4.923 4.640 -0.096 0.000 0.226 64 D C 0.929 177.103 176.300 -0.210 0.000 1.066 64 D CA 0.455 54.313 54.000 -0.236 0.000 0.861 64 D CB -0.147 40.616 40.800 -0.061 0.000 0.912 64 D HN 0.807 nan 8.370 nan 0.000 0.521 65 A N 0.799 123.328 122.820 -0.485 0.000 2.587 65 A HA 0.406 4.669 4.320 -0.096 0.000 0.235 65 A C 0.457 178.051 177.584 0.016 0.000 1.044 65 A CA 0.521 52.417 52.037 -0.234 0.000 0.754 65 A CB 0.219 18.805 19.000 -0.692 0.000 0.968 65 A HN 0.222 nan 8.150 nan 0.000 0.509 66 A N 1.456 124.560 122.820 0.473 0.000 2.609 66 A HA 0.862 5.124 4.320 -0.096 0.000 0.291 66 A C -0.738 177.241 177.584 0.658 0.000 1.096 66 A CA -0.245 52.048 52.037 0.427 0.000 0.684 66 A CB 0.933 19.992 19.000 0.097 0.000 1.282 66 A HN 2.023 nan 8.150 nan 0.000 0.412 67 F N -1.006 119.117 119.950 0.288 0.000 2.626 67 F HA 0.900 5.362 4.527 -0.108 0.000 0.311 67 F C -1.379 174.398 175.800 -0.038 0.000 1.088 67 F CA -1.229 56.828 58.000 0.096 0.000 0.949 67 F CB 1.348 40.366 39.000 0.030 0.000 1.322 67 F HN 0.397 nan 8.300 nan 0.000 0.461 68 I N 2.412 123.029 120.570 0.078 0.000 2.478 68 I HA 0.635 4.747 4.170 -0.096 0.000 0.287 68 I C -0.651 175.565 176.117 0.165 0.000 1.042 68 I CA -1.167 60.109 61.300 -0.039 0.000 1.067 68 I CB 1.908 39.881 38.000 -0.046 0.000 1.233 68 I HN 0.966 nan 8.210 nan 0.000 0.431 69 A N 4.524 127.464 122.820 0.200 0.000 2.290 69 A HA 0.827 5.090 4.320 -0.096 0.000 0.310 69 A C 0.142 177.801 177.584 0.125 0.000 1.202 69 A CA -0.388 51.777 52.037 0.214 0.000 0.837 69 A CB 0.844 20.027 19.000 0.305 0.000 1.139 69 A HN 0.849 nan 8.150 nan 0.000 0.509 70 G N 0.186 109.046 108.800 0.100 0.000 2.452 70 G HA2 0.714 4.616 3.960 -0.096 0.000 0.324 70 G HA3 0.714 4.616 3.960 -0.096 0.000 0.324 70 G C 0.091 175.030 174.900 0.064 0.000 1.214 70 G CA 0.067 45.212 45.100 0.075 0.000 0.947 70 G HN 1.751 nan 8.290 nan 0.000 0.478 71 G N 0.589 109.417 108.800 0.047 0.000 2.520 71 G HA2 0.336 4.238 3.960 -0.096 0.000 0.067 71 G HA3 0.336 4.238 3.960 -0.096 0.000 0.067 71 G C -1.733 173.163 174.900 -0.006 0.000 0.977 71 G CA 0.136 45.252 45.100 0.027 0.000 1.152 71 G HN 0.812 nan 8.290 nan 0.000 0.479 72 D N 0.771 121.141 120.400 -0.051 0.000 2.346 72 D HA 0.576 5.158 4.640 -0.096 0.000 0.255 72 D C -0.477 175.601 176.300 -0.371 0.000 1.276 72 D CA -0.201 53.707 54.000 -0.153 0.000 0.941 72 D CB 0.289 41.047 40.800 -0.069 0.000 1.199 72 D HN 0.400 nan 8.370 nan 0.000 0.537 73 L N 2.617 123.582 121.223 -0.431 0.000 2.330 73 L HA 0.653 4.936 4.340 -0.096 0.000 0.271 73 L C -0.420 176.012 176.870 -0.731 0.000 1.013 73 L CA -0.893 53.701 54.840 -0.410 0.000 0.816 73 L CB 1.950 44.039 42.059 0.050 0.000 1.287 73 L HN 0.363 nan 8.230 nan 0.000 0.435 74 H N 0.171 119.047 119.070 -0.323 0.000 2.996 74 H HA 0.435 4.935 4.556 -0.093 0.000 0.368 74 H C -1.757 173.502 175.328 -0.114 0.000 1.185 74 H CA -0.510 55.266 56.048 -0.454 0.000 1.160 74 H CB 2.368 31.482 29.762 -1.079 0.000 1.820 74 H HN 0.396 nan 8.280 nan 0.000 0.547 75 Y N 1.394 121.675 120.300 -0.032 0.000 2.338 75 Y HA 0.196 4.689 4.550 -0.095 0.000 0.333 75 Y C 1.038 177.006 175.900 0.113 0.000 0.968 75 Y CA -0.788 57.388 58.100 0.127 0.000 1.123 75 Y CB 1.761 40.309 38.460 0.147 0.000 1.165 75 Y HN 0.854 nan 8.280 nan 0.000 0.452 76 T N 3.030 117.438 114.554 -0.243 0.000 3.085 76 T HA 0.071 4.363 4.350 -0.096 0.000 0.263 76 T C 1.283 175.748 174.700 -0.393 0.000 1.127 76 T CA 1.191 63.170 62.100 -0.201 0.000 1.103 76 T CB -0.200 68.570 68.868 -0.165 0.000 0.921 76 T HN 0.796 nan 8.240 nan 0.000 0.510 77 L N -1.213 119.575 121.223 -0.724 0.000 5.712 77 L HA -0.292 3.990 4.340 -0.096 0.000 0.053 77 L C 1.401 177.935 176.870 -0.561 0.000 2.787 77 L CA 1.721 56.162 54.840 -0.665 0.000 1.527 77 L CB -1.544 40.149 42.059 -0.610 0.000 2.908 77 L HN 0.200 nan 8.230 nan 0.000 0.994 78 F N 0.373 120.092 119.950 -0.384 0.000 2.776 78 F HA 0.158 4.628 4.527 -0.096 0.000 0.300 78 F C 1.471 177.138 175.800 -0.222 0.000 1.116 78 F CA 0.027 57.847 58.000 -0.299 0.000 1.375 78 F CB -0.425 38.476 39.000 -0.164 0.000 1.109 78 F HN 0.047 nan 8.300 nan 0.000 0.585 79 S N 0.971 116.638 115.700 -0.056 0.000 2.533 79 S HA 0.006 4.418 4.470 -0.096 0.000 0.282 79 S C 0.244 174.782 174.600 -0.103 0.000 1.304 79 S CA -0.524 57.636 58.200 -0.066 0.000 1.063 79 S CB 0.264 63.420 63.200 -0.073 0.000 0.881 79 S HN 0.239 nan 8.310 nan 0.000 0.493 80 N N 3.165 121.810 118.700 -0.092 0.000 2.483 80 N HA 0.215 4.897 4.740 -0.096 0.000 0.264 80 N C -2.648 172.769 175.510 -0.155 0.000 1.197 80 N CA -1.270 51.713 53.050 -0.111 0.000 0.927 80 N CB 0.283 38.715 38.487 -0.091 0.000 1.065 80 N HN 0.216 nan 8.380 nan 0.000 0.461 81 P HA 0.147 nan 4.420 nan 0.000 0.282 81 P C -0.739 176.462 177.300 -0.164 0.000 1.274 81 P CA -0.523 62.482 63.100 -0.159 0.000 0.770 81 P CB 0.697 32.291 31.700 -0.178 0.000 0.867 82 S N 2.398 118.022 115.700 -0.126 0.000 2.593 82 S HA 0.083 4.495 4.470 -0.096 0.000 0.269 82 S C 0.482 174.991 174.600 -0.152 0.000 1.334 82 S CA -0.238 57.854 58.200 -0.180 0.000 1.015 82 S CB -0.351 62.788 63.200 -0.102 0.000 0.912 82 S HN 0.626 nan 8.310 nan 0.000 0.541 83 H N -1.366 117.550 119.070 -0.256 0.000 2.791 83 H HA -0.117 4.381 4.556 -0.097 0.000 0.302 83 H C -0.556 174.653 175.328 -0.198 0.000 1.198 83 H CA 1.140 57.029 56.048 -0.264 0.000 1.145 83 H CB -2.621 27.169 29.762 0.046 0.000 1.385 83 H HN 0.719 nan 8.280 nan 0.000 0.409 84 T N 1.467 115.880 114.554 -0.234 0.000 2.771 84 T HA 0.494 4.787 4.350 -0.096 0.000 0.281 84 T C 0.738 175.666 174.700 0.380 0.000 0.982 84 T CA -0.654 61.456 62.100 0.017 0.000 0.978 84 T CB 2.042 70.876 68.868 -0.057 0.000 0.930 84 T HN 0.198 nan 8.240 nan 0.000 0.447 85 L N 6.634 128.319 121.223 0.770 0.000 2.257 85 L HA 0.644 4.926 4.340 -0.096 0.000 0.290 85 L C -0.739 176.467 176.870 0.560 0.000 1.044 85 L CA -0.363 54.871 54.840 0.656 0.000 0.810 85 L CB 0.196 42.554 42.059 0.499 0.000 1.193 85 L HN 0.704 nan 8.230 nan 0.000 0.425 86 W N 4.587 126.057 121.300 0.283 0.000 3.039 86 W HA 0.858 5.462 4.660 -0.093 0.000 0.354 86 W C -0.204 176.474 176.519 0.266 0.000 1.206 86 W CA -0.420 57.059 57.345 0.224 0.000 1.134 86 W CB 0.400 29.951 29.460 0.152 0.000 1.493 86 W HN 0.854 nan 8.180 nan 0.000 0.591 87 G N 1.282 110.276 108.800 0.323 0.000 2.337 87 G HA2 -0.070 3.833 3.960 -0.096 0.000 0.197 87 G HA3 -0.070 3.833 3.960 -0.096 0.000 0.197 87 G C -1.530 173.452 174.900 0.136 0.000 1.238 87 G CA -0.993 44.178 45.100 0.118 0.000 1.119 87 G HN 0.560 nan 8.290 nan 0.000 0.514 88 K N 0.078 120.512 120.400 0.057 0.000 2.211 88 K HA 0.583 4.846 4.320 -0.096 0.000 0.275 88 K C -0.990 175.641 176.600 0.051 0.000 1.024 88 K CA -0.616 55.712 56.287 0.068 0.000 0.887 88 K CB 2.053 34.588 32.500 0.058 0.000 1.084 88 K HN 0.424 nan 8.250 nan 0.000 0.463 89 L N 4.025 125.288 121.223 0.067 0.000 2.295 89 L HA 0.242 4.524 4.340 -0.096 0.000 0.281 89 L C 0.027 176.934 176.870 0.062 0.000 1.018 89 L CA 0.143 55.022 54.840 0.065 0.000 0.841 89 L CB 0.925 43.025 42.059 0.070 0.000 1.218 89 L HN 0.585 nan 8.230 nan 0.000 0.424 90 D N 1.398 121.835 120.400 0.060 0.000 2.301 90 D HA 0.116 4.699 4.640 -0.096 0.000 0.206 90 D C 0.087 176.430 176.300 0.072 0.000 0.979 90 D CA 0.882 54.919 54.000 0.061 0.000 0.874 90 D CB 0.546 41.378 40.800 0.053 0.000 0.968 90 D HN 0.551 nan 8.370 nan 0.000 0.510 91 S N -0.160 115.587 115.700 0.079 0.000 2.550 91 S HA 0.573 4.985 4.470 -0.096 0.000 0.270 91 S C -1.261 173.403 174.600 0.107 0.000 1.145 91 S CA -0.945 57.312 58.200 0.095 0.000 0.852 91 S CB 2.191 65.438 63.200 0.077 0.000 1.119 91 S HN -0.092 nan 8.310 nan 0.000 0.465 92 I N 1.701 122.354 120.570 0.138 0.000 2.478 92 I HA 0.636 4.748 4.170 -0.096 0.000 0.287 92 I C -0.057 176.143 176.117 0.138 0.000 1.042 92 I CA -0.635 60.748 61.300 0.139 0.000 1.067 92 I CB 1.207 39.262 38.000 0.091 0.000 1.233 92 I HN 1.037 nan 8.210 nan 0.000 0.431 93 A N 7.976 130.847 122.820 0.085 0.000 2.304 93 A HA 0.885 5.148 4.320 -0.096 0.000 0.323 93 A C -0.740 176.846 177.584 0.004 0.000 1.195 93 A CA -0.470 51.575 52.037 0.014 0.000 0.826 93 A CB 1.050 20.056 19.000 0.009 0.000 1.184 93 A HN 0.663 nan 8.150 nan 0.000 0.496 94 L N 2.255 123.426 121.223 -0.087 0.000 2.346 94 L HA 0.870 5.152 4.340 -0.096 0.000 0.274 94 L C 0.724 177.615 176.870 0.035 0.000 1.007 94 L CA -0.282 54.447 54.840 -0.184 0.000 0.818 94 L CB 2.145 43.837 42.059 -0.611 0.000 1.284 94 L HN 0.984 nan 8.230 nan 0.000 0.424 95 G N 0.914 109.892 108.800 0.296 0.000 2.485 95 G HA2 0.172 4.074 3.960 -0.096 0.000 0.182 95 G HA3 0.172 4.074 3.960 -0.096 0.000 0.182 95 G C -2.242 172.945 174.900 0.479 0.000 1.172 95 G CA -0.236 45.082 45.100 0.364 0.000 0.996 95 G HN 0.451 nan 8.290 nan 0.000 0.496 96 D N 0.575 121.158 120.400 0.305 0.000 2.686 96 D HA 0.557 5.139 4.640 -0.096 0.000 0.249 96 D C -0.532 175.858 176.300 0.148 0.000 1.260 96 D CA 0.583 54.746 54.000 0.272 0.000 0.910 96 D CB 1.045 42.021 40.800 0.292 0.000 1.323 96 D HN 0.849 nan 8.370 nan 0.000 0.561 97 T N 1.676 116.286 114.554 0.094 0.000 0.544 97 T HA -0.124 4.168 4.350 -0.096 0.000 0.774 97 T C -0.292 174.424 174.700 0.027 0.000 0.992 97 T CA -0.225 61.896 62.100 0.035 0.000 4.075 97 T CB -0.741 68.149 68.868 0.037 0.000 2.302 97 T HN 0.391 nan 8.240 nan 0.000 0.398 98 L N 3.114 124.335 121.223 -0.004 0.000 2.334 98 L HA 0.781 5.063 4.340 -0.096 0.000 0.275 98 L C 1.127 178.021 176.870 0.040 0.000 1.036 98 L CA -0.641 54.203 54.840 0.007 0.000 0.807 98 L CB 1.876 43.906 42.059 -0.049 0.000 1.231 98 L HN 0.963 nan 8.230 nan 0.000 0.438 99 T N -1.013 113.580 114.554 0.066 0.000 2.907 99 T HA 0.858 5.150 4.350 -0.096 0.000 0.290 99 T C 0.135 174.865 174.700 0.051 0.000 1.066 99 T CA -0.057 62.071 62.100 0.045 0.000 1.012 99 T CB 1.972 70.849 68.868 0.015 0.000 1.184 99 T HN 1.065 nan 8.240 nan 0.000 0.522 100 G N -0.392 108.390 108.800 -0.028 0.000 2.593 100 G HA2 0.416 4.319 3.960 -0.096 0.000 0.237 100 G HA3 0.416 4.319 3.960 -0.096 0.000 0.237 100 G C 0.114 174.811 174.900 -0.339 0.000 1.312 100 G CA -0.024 44.991 45.100 -0.141 0.000 0.896 100 G HN 2.609 nan 8.290 nan 0.000 0.574 101 G N -3.523 104.886 108.800 -0.651 0.000 2.341 101 G HA2 0.630 4.533 3.960 -0.096 0.000 0.293 101 G HA3 0.630 4.533 3.960 -0.096 0.000 0.293 101 G C 0.797 175.329 174.900 -0.613 0.000 1.298 101 G CA 1.068 45.538 45.100 -1.049 0.000 0.868 101 G HN 2.235 nan 8.290 nan 0.000 0.540 102 A N -0.427 122.121 122.820 -0.453 0.000 1.978 102 A HA 0.151 4.414 4.320 -0.096 0.000 0.220 102 A C 2.413 179.900 177.584 -0.161 0.000 1.170 102 A CA 3.317 55.215 52.037 -0.230 0.000 0.636 102 A CB -0.637 18.291 19.000 -0.121 0.000 0.810 102 A HN 2.044 nan 8.150 nan 0.000 0.448 103 S N -0.887 114.722 115.700 -0.152 0.000 2.577 103 S HA 0.185 4.598 4.470 -0.096 0.000 0.219 103 S C 0.663 175.202 174.600 -0.103 0.000 0.962 103 S CA 0.568 58.706 58.200 -0.103 0.000 0.921 103 S CB -0.295 62.858 63.200 -0.078 0.000 0.789 103 S HN 0.883 nan 8.310 nan 0.000 0.497 104 S N -0.612 115.006 115.700 -0.137 0.000 2.794 104 S HA 0.627 5.040 4.470 -0.096 0.000 0.244 104 S C 0.934 175.464 174.600 -0.117 0.000 1.045 104 S CA -0.110 58.022 58.200 -0.114 0.000 1.114 104 S CB -0.020 63.115 63.200 -0.109 0.000 1.085 104 S HN 1.347 nan 8.310 nan 0.000 0.488 105 G N 0.013 108.748 108.800 -0.108 0.000 2.141 105 G HA2 0.296 4.199 3.960 -0.096 0.000 0.242 105 G HA3 0.296 4.199 3.960 -0.096 0.000 0.242 105 G C 1.007 175.847 174.900 -0.100 0.000 0.982 105 G CA 0.043 45.090 45.100 -0.087 0.000 0.662 105 G HN 2.182 nan 8.290 nan 0.000 0.527 106 G N -1.826 106.875 108.800 -0.165 0.000 2.756 106 G HA2 0.159 4.061 3.960 -0.096 0.000 0.678 106 G HA3 0.159 4.061 3.960 -0.096 0.000 0.678 106 G C -0.265 174.492 174.900 -0.237 0.000 1.349 106 G CA -0.127 44.860 45.100 -0.189 0.000 0.847 106 G HN 1.244 nan 8.290 nan 0.000 0.548 107 Y N 0.188 120.449 120.300 -0.065 0.000 2.301 107 Y HA 0.574 5.062 4.550 -0.104 0.000 0.328 107 Y C 1.103 176.965 175.900 -0.063 0.000 1.242 107 Y CA 0.877 58.929 58.100 -0.080 0.000 1.323 107 Y CB 1.548 39.934 38.460 -0.124 0.000 1.266 107 Y HN 1.222 nan 8.280 nan 0.000 0.527 108 A N 2.366 125.261 122.820 0.124 0.000 2.566 108 A HA 0.760 5.022 4.320 -0.096 0.000 0.292 108 A C -1.700 175.915 177.584 0.051 0.000 1.112 108 A CA -0.896 51.176 52.037 0.058 0.000 0.707 108 A CB 1.110 20.123 19.000 0.022 0.000 1.302 108 A HN 0.695 nan 8.150 nan 0.000 0.409 109 L N 0.927 122.170 121.223 0.034 0.000 2.312 109 L HA 0.280 4.562 4.340 -0.096 0.000 0.281 109 L C 1.080 177.971 176.870 0.034 0.000 1.070 109 L CA -0.355 54.509 54.840 0.040 0.000 0.805 109 L CB 1.367 43.457 42.059 0.051 0.000 1.174 109 L HN 1.033 nan 8.230 nan 0.000 0.434 110 D N 0.667 121.090 120.400 0.039 0.000 2.117 110 D HA -0.145 4.437 4.640 -0.096 0.000 0.198 110 D C 0.714 177.033 176.300 0.032 0.000 0.982 110 D CA 1.016 55.034 54.000 0.030 0.000 0.828 110 D CB 0.425 41.244 40.800 0.032 0.000 0.967 110 D HN 0.330 nan 8.370 nan 0.000 0.464 111 S N -0.230 115.503 115.700 0.055 0.000 2.667 111 S HA 0.241 4.653 4.470 -0.096 0.000 0.304 111 S C -0.984 173.657 174.600 0.069 0.000 1.135 111 S CA -0.775 57.458 58.200 0.056 0.000 1.125 111 S CB 0.772 64.017 63.200 0.075 0.000 0.996 111 S HN 0.238 nan 8.310 nan 0.000 0.474 112 Q N 3.509 123.324 119.800 0.026 0.000 2.294 112 Q HA 0.299 4.581 4.340 -0.096 0.000 0.257 112 Q C 0.520 176.506 176.000 -0.023 0.000 0.955 112 Q CA -0.085 55.720 55.803 0.003 0.000 0.936 112 Q CB 0.737 29.456 28.738 -0.033 0.000 1.188 112 Q HN 0.790 nan 8.270 nan 0.000 0.420 113 E N 2.196 122.379 120.200 -0.029 0.000 2.110 113 E HA 0.102 4.394 4.350 -0.096 0.000 0.193 113 E C -0.433 175.935 176.600 -0.386 0.000 0.950 113 E CA 0.395 56.740 56.400 -0.091 0.000 0.840 113 E CB 0.843 30.549 29.700 0.010 0.000 0.809 113 E HN 0.363 nan 8.360 nan 0.000 0.465 114 V N 1.105 120.722 119.914 -0.495 0.000 2.808 114 V HA 0.308 4.370 4.120 -0.096 0.000 0.308 114 V C -0.848 174.929 176.094 -0.527 0.000 1.099 114 V CA -0.884 61.013 62.300 -0.672 0.000 0.920 114 V CB 1.972 33.147 31.823 -1.080 0.000 1.014 114 V HN 0.241 nan 8.190 nan 0.000 0.425 115 S N 3.008 118.384 115.700 -0.540 0.000 2.526 115 S HA 0.870 5.282 4.470 -0.096 0.000 0.293 115 S C -1.302 172.985 174.600 -0.522 0.000 1.092 115 S CA -0.576 57.389 58.200 -0.391 0.000 0.980 115 S CB 1.622 64.724 63.200 -0.162 0.000 1.048 115 S HN 0.377 nan 8.310 nan 0.000 0.483 116 F N 2.119 122.071 119.950 0.004 0.000 2.403 116 F HA 0.647 5.146 4.527 -0.047 0.000 0.355 116 F C 0.758 176.572 175.800 0.023 0.000 1.119 116 F CA -0.394 57.621 58.000 0.025 0.000 1.007 116 F CB 1.953 40.960 39.000 0.012 0.000 1.194 116 F HN 0.867 nan 8.300 nan 0.000 0.443 117 S N 1.422 117.223 115.700 0.169 0.000 2.709 117 S HA 0.510 4.923 4.470 -0.096 0.000 0.302 117 S C -0.189 174.475 174.600 0.106 0.000 1.127 117 S CA -0.988 57.281 58.200 0.115 0.000 0.905 117 S CB 1.489 64.733 63.200 0.073 0.000 1.151 117 S HN 0.598 nan 8.310 nan 0.000 0.510 118 N N 0.005 118.753 118.700 0.080 0.000 2.727 118 N HA -0.127 4.555 4.740 -0.096 0.000 0.249 118 N C 0.545 176.097 175.510 0.070 0.000 1.048 118 N CA 0.794 53.886 53.050 0.070 0.000 0.714 118 N CB -1.785 36.743 38.487 0.068 0.000 0.959 118 N HN 0.666 nan 8.380 nan 0.000 0.544 119 L N -0.782 120.485 121.223 0.072 0.000 2.201 119 L HA -0.057 4.226 4.340 -0.096 0.000 0.212 119 L C 1.913 178.812 176.870 0.048 0.000 1.105 119 L CA 1.176 56.052 54.840 0.060 0.000 0.775 119 L CB -0.393 41.700 42.059 0.056 0.000 0.913 119 L HN 0.509 nan 8.230 nan 0.000 0.440 120 G N 0.796 109.626 108.800 0.051 0.000 2.203 120 G HA2 -0.300 3.602 3.960 -0.096 0.000 0.263 120 G HA3 -0.300 3.602 3.960 -0.096 0.000 0.263 120 G C 0.139 175.069 174.900 0.051 0.000 1.012 120 G CA 0.023 45.153 45.100 0.048 0.000 0.749 120 G HN 0.253 nan 8.290 nan 0.000 0.512 121 L N 0.326 121.582 121.223 0.054 0.000 2.305 121 L HA 0.616 4.898 4.340 -0.096 0.000 0.281 121 L C -0.134 176.784 176.870 0.080 0.000 1.085 121 L CA -0.573 54.304 54.840 0.061 0.000 0.813 121 L CB 1.434 43.527 42.059 0.055 0.000 1.157 121 L HN 0.141 nan 8.230 nan 0.000 0.436 122 D N 1.540 121.995 120.400 0.093 0.000 2.616 122 D HA 0.275 4.857 4.640 -0.096 0.000 0.238 122 D C -1.421 174.965 176.300 0.144 0.000 1.354 122 D CA -0.246 53.828 54.000 0.122 0.000 0.970 122 D CB 1.729 42.594 40.800 0.108 0.000 1.369 122 D HN 0.268 nan 8.370 nan 0.000 0.585 123 S N 4.784 120.605 115.700 0.202 0.000 2.456 123 S HA 0.599 5.011 4.470 -0.096 0.000 0.316 123 S C -2.437 172.345 174.600 0.304 0.000 1.089 123 S CA -1.046 57.282 58.200 0.214 0.000 1.101 123 S CB 1.889 65.222 63.200 0.222 0.000 0.995 123 S HN 0.379 nan 8.310 nan 0.000 0.468 124 P HA 0.251 nan 4.420 nan 0.000 0.274 124 P C 0.927 178.141 177.300 -0.144 0.000 1.237 124 P CA -0.599 62.549 63.100 0.079 0.000 0.793 124 P CB 0.855 32.553 31.700 -0.003 0.000 0.977 125 I N 1.455 121.648 120.570 -0.629 0.000 2.335 125 I HA -0.286 3.826 4.170 -0.096 0.000 0.251 125 I C 2.057 177.883 176.117 -0.485 0.000 1.129 125 I CA 1.545 62.238 61.300 -1.011 0.000 1.402 125 I CB -0.330 36.694 38.000 -1.627 0.000 1.069 125 I HN 0.375 nan 8.210 nan 0.000 0.424 126 A N -0.148 122.481 122.820 -0.319 0.000 1.986 126 A HA -0.289 3.973 4.320 -0.096 0.000 0.220 126 A C 2.161 179.655 177.584 -0.150 0.000 1.171 126 A CA 1.724 53.641 52.037 -0.199 0.000 0.640 126 A CB -0.587 18.331 19.000 -0.137 0.000 0.811 126 A HN 0.626 nan 8.150 nan 0.000 0.451 127 Q N -1.129 118.599 119.800 -0.121 0.000 2.435 127 Q HA 0.209 4.492 4.340 -0.096 0.000 0.207 127 Q C 1.493 177.432 176.000 -0.101 0.000 0.956 127 Q CA 0.216 55.972 55.803 -0.078 0.000 0.917 127 Q CB -0.262 28.461 28.738 -0.024 0.000 0.997 127 Q HN 0.798 nan 8.270 nan 0.000 0.497 128 G N 1.659 110.369 108.800 -0.150 0.000 2.594 128 G HA2 -0.413 3.489 3.960 -0.096 0.000 0.297 128 G HA3 -0.413 3.489 3.960 -0.096 0.000 0.297 128 G C 0.302 175.077 174.900 -0.208 0.000 1.273 128 G CA 0.488 45.479 45.100 -0.182 0.000 0.974 128 G HN 0.413 nan 8.290 nan 0.000 0.552 129 R N 0.804 121.103 120.500 -0.335 0.000 2.339 129 R HA 0.067 4.350 4.340 -0.096 0.000 0.199 129 R C 1.346 177.522 176.300 -0.207 0.000 1.018 129 R CA 0.929 56.673 56.100 -0.592 0.000 1.036 129 R CB -0.063 29.860 30.300 -0.629 0.000 0.899 129 R HN 0.458 nan 8.270 nan 0.000 0.473 130 D N 0.196 120.534 120.400 -0.104 0.000 2.349 130 D HA 0.003 4.585 4.640 -0.096 0.000 0.215 130 D C 0.937 177.254 176.300 0.028 0.000 1.016 130 D CA 0.440 54.427 54.000 -0.022 0.000 0.870 130 D CB 0.067 40.848 40.800 -0.032 0.000 0.917 130 D HN 0.205 nan 8.370 nan 0.000 0.524 131 G N 0.260 109.091 108.800 0.051 0.000 2.491 131 G HA2 0.128 4.030 3.960 -0.096 0.000 0.242 131 G HA3 0.128 4.030 3.960 -0.096 0.000 0.242 131 G C 1.083 176.064 174.900 0.136 0.000 1.266 131 G CA -0.217 44.942 45.100 0.099 0.000 0.844 131 G HN -0.073 nan 8.290 nan 0.000 0.571 132 T N 1.601 116.219 114.554 0.106 0.000 2.788 132 T HA -0.149 4.143 4.350 -0.096 0.000 0.268 132 T C 2.654 177.417 174.700 0.105 0.000 1.044 132 T CA 1.186 63.339 62.100 0.088 0.000 1.139 132 T CB -0.100 68.803 68.868 0.060 0.000 0.867 132 T HN 0.202 nan 8.240 nan 0.000 0.454 133 V N 0.959 120.956 119.914 0.139 0.000 2.295 133 V HA -0.219 3.844 4.120 -0.096 0.000 0.246 133 V C 2.249 178.439 176.094 0.161 0.000 1.049 133 V CA 2.088 64.473 62.300 0.142 0.000 1.024 133 V CB -0.678 31.250 31.823 0.175 0.000 0.648 133 V HN 0.570 nan 8.190 nan 0.000 0.447 134 H N 0.702 119.858 119.070 0.144 0.000 2.290 134 H HA -0.185 4.314 4.556 -0.094 0.000 0.298 134 H C 2.313 177.724 175.328 0.139 0.000 1.087 134 H CA 2.254 58.394 56.048 0.153 0.000 1.291 134 H CB -0.056 29.775 29.762 0.115 0.000 1.369 134 H HN 0.336 nan 8.280 nan 0.000 0.492 135 K N -0.470 120.026 120.400 0.160 0.000 2.063 135 K HA -0.133 4.129 4.320 -0.096 0.000 0.208 135 K C 2.270 178.875 176.600 0.010 0.000 1.048 135 K CA 1.523 57.868 56.287 0.096 0.000 0.928 135 K CB -0.153 32.406 32.500 0.098 0.000 0.713 135 K HN 0.132 nan 8.250 nan 0.000 0.442 136 V N 0.759 120.668 119.914 -0.009 0.000 2.244 136 V HA -0.215 3.847 4.120 -0.096 0.000 0.244 136 V C 2.241 178.260 176.094 -0.125 0.000 1.042 136 V CA 1.606 63.864 62.300 -0.070 0.000 1.006 136 V CB -0.264 31.524 31.823 -0.058 0.000 0.641 136 V HN 0.087 nan 8.190 nan 0.000 0.446 137 V N -1.493 118.373 119.914 -0.080 0.000 2.407 137 V HA -0.211 3.851 4.120 -0.096 0.000 0.245 137 V C 2.176 178.220 176.094 -0.083 0.000 1.041 137 V CA 1.876 64.126 62.300 -0.084 0.000 1.040 137 V CB -0.749 31.094 31.823 0.034 0.000 0.671 137 V HN 0.588 nan 8.190 nan 0.000 0.455 138 Y N 1.984 122.127 120.300 -0.262 0.000 2.224 138 Y HA -0.122 4.371 4.550 -0.096 0.000 0.289 138 Y C 2.349 178.156 175.900 -0.154 0.000 1.146 138 Y CA 1.596 59.542 58.100 -0.256 0.000 1.182 138 Y CB -0.728 37.387 38.460 -0.575 0.000 0.983 138 Y HN 0.215 nan 8.280 nan 0.000 0.524 139 G N 0.172 108.937 108.800 -0.057 0.000 2.459 139 G HA2 -0.278 3.624 3.960 -0.096 0.000 0.217 139 G HA3 -0.278 3.624 3.960 -0.096 0.000 0.217 139 G C 1.650 176.409 174.900 -0.234 0.000 1.183 139 G CA 1.306 46.340 45.100 -0.109 0.000 0.776 139 G HN 0.440 nan 8.290 nan 0.000 0.552 140 L N -0.026 120.999 121.223 -0.329 0.000 2.191 140 L HA -0.038 4.244 4.340 -0.096 0.000 0.212 140 L C 3.012 179.669 176.870 -0.355 0.000 1.103 140 L CA 0.662 55.190 54.840 -0.520 0.000 0.769 140 L CB -0.307 41.074 42.059 -1.129 0.000 0.908 140 L HN 0.254 nan 8.230 nan 0.000 0.438 141 M N -0.705 118.817 119.600 -0.131 0.000 2.267 141 M HA -0.152 4.270 4.480 -0.096 0.000 0.263 141 M C 1.918 178.182 176.300 -0.061 0.000 1.063 141 M CA 1.817 57.164 55.300 0.078 0.000 1.090 141 M CB -0.281 32.278 32.600 -0.069 0.000 1.392 141 M HN 0.348 nan 8.290 nan 0.000 0.422 142 S N -1.451 114.097 115.700 -0.253 0.000 2.568 142 S HA 0.418 4.830 4.470 -0.096 0.000 0.232 142 S C 1.235 175.579 174.600 -0.426 0.000 0.975 142 S CA 0.095 58.184 58.200 -0.184 0.000 0.949 142 S CB 0.326 63.450 63.200 -0.127 0.000 0.829 142 S HN 0.639 nan 8.310 nan 0.000 0.479 143 G N 1.376 109.540 108.800 -1.060 0.000 2.159 143 G HA2 -0.240 3.662 3.960 -0.096 0.000 0.256 143 G HA3 -0.240 3.662 3.960 -0.096 0.000 0.256 143 G C -0.290 174.383 174.900 -0.377 0.000 0.977 143 G CA 0.162 44.547 45.100 -1.193 0.000 0.652 143 G HN 0.632 nan 8.290 nan 0.000 0.531 144 D N 0.997 121.241 120.400 -0.260 0.000 2.316 144 D HA 0.459 5.041 4.640 -0.096 0.000 0.245 144 D C 1.459 177.700 176.300 -0.097 0.000 1.171 144 D CA 0.440 54.364 54.000 -0.126 0.000 0.856 144 D CB 0.844 41.585 40.800 -0.098 0.000 1.090 144 D HN 0.308 nan 8.370 nan 0.000 0.476 145 S N 1.234 116.909 115.700 -0.041 0.000 2.572 145 S HA -0.032 4.381 4.470 -0.096 0.000 0.228 145 S C 1.709 176.263 174.600 -0.077 0.000 0.963 145 S CA 0.046 58.208 58.200 -0.065 0.000 0.939 145 S CB 0.055 63.253 63.200 -0.003 0.000 0.804 145 S HN 0.392 nan 8.310 nan 0.000 0.480 146 S N 2.558 118.223 115.700 -0.058 0.000 2.368 146 S HA -0.036 4.376 4.470 -0.096 0.000 0.225 146 S C 2.069 176.633 174.600 -0.060 0.000 1.030 146 S CA 0.820 58.991 58.200 -0.049 0.000 0.999 146 S CB -0.927 62.255 63.200 -0.030 0.000 0.844 146 S HN 0.722 nan 8.310 nan 0.000 0.459 147 A N 1.999 124.783 122.820 -0.061 0.000 1.873 147 A HA 0.115 4.377 4.320 -0.096 0.000 0.215 147 A C 2.260 179.789 177.584 -0.091 0.000 1.186 147 A CA 1.507 53.510 52.037 -0.056 0.000 0.616 147 A CB -0.996 17.983 19.000 -0.036 0.000 0.823 147 A HN 0.544 nan 8.150 nan 0.000 0.442 148 L N 0.038 121.180 121.223 -0.135 0.000 1.990 148 L HA -0.262 4.020 4.340 -0.096 0.000 0.213 148 L C 2.535 179.272 176.870 -0.221 0.000 1.072 148 L CA 2.872 57.594 54.840 -0.198 0.000 0.755 148 L CB -0.931 40.971 42.059 -0.263 0.000 0.889 148 L HN 0.620 nan 8.230 nan 0.000 0.432 149 Q N -0.866 118.824 119.800 -0.184 0.000 2.077 149 Q HA -0.204 4.078 4.340 -0.096 0.000 0.206 149 Q C 2.060 177.985 176.000 -0.125 0.000 0.989 149 Q CA 2.079 57.785 55.803 -0.161 0.000 0.853 149 Q CB -0.627 28.054 28.738 -0.095 0.000 0.907 149 Q HN 0.661 nan 8.270 nan 0.000 0.418 150 G N -0.013 108.733 108.800 -0.091 0.000 2.422 150 G HA2 -0.257 3.646 3.960 -0.096 0.000 0.218 150 G HA3 -0.257 3.646 3.960 -0.096 0.000 0.218 150 G C 1.344 176.203 174.900 -0.068 0.000 1.146 150 G CA 0.629 45.690 45.100 -0.065 0.000 0.769 150 G HN 0.292 nan 8.290 nan 0.000 0.547 151 Q N 0.172 119.921 119.800 -0.085 0.000 2.123 151 Q HA 0.065 4.348 4.340 -0.096 0.000 0.199 151 Q C 2.719 178.665 176.000 -0.091 0.000 0.966 151 Q CA 0.635 56.393 55.803 -0.074 0.000 0.845 151 Q CB -0.270 28.425 28.738 -0.071 0.000 0.907 151 Q HN 0.584 nan 8.270 nan 0.000 0.439 152 I N 0.962 121.439 120.570 -0.155 0.000 2.226 152 I HA -0.270 3.842 4.170 -0.096 0.000 0.245 152 I C 2.067 178.133 176.117 -0.086 0.000 1.100 152 I CA 1.350 62.555 61.300 -0.158 0.000 1.374 152 I CB -0.278 37.533 38.000 -0.315 0.000 1.057 152 I HN 0.125 nan 8.210 nan 0.000 0.413 153 D N 0.994 121.344 120.400 -0.085 0.000 2.104 153 D HA -0.200 4.382 4.640 -0.096 0.000 0.194 153 D C 2.178 178.455 176.300 -0.037 0.000 0.994 153 D CA 1.694 55.660 54.000 -0.056 0.000 0.830 153 D CB 0.030 40.799 40.800 -0.052 0.000 0.959 153 D HN 0.312 nan 8.370 nan 0.000 0.452 154 A N -0.145 122.654 122.820 -0.034 0.000 1.902 154 A HA -0.093 4.169 4.320 -0.096 0.000 0.217 154 A C 2.426 180.003 177.584 -0.012 0.000 1.181 154 A CA 1.106 53.131 52.037 -0.020 0.000 0.623 154 A CB -0.804 18.186 19.000 -0.017 0.000 0.818 154 A HN 0.356 nan 8.150 nan 0.000 0.443 155 L N -0.697 120.519 121.223 -0.012 0.000 2.093 155 L HA -0.126 4.156 4.340 -0.096 0.000 0.208 155 L C 2.493 179.367 176.870 0.007 0.000 1.085 155 L CA 0.741 55.583 54.840 0.003 0.000 0.755 155 L CB -0.407 41.659 42.059 0.011 0.000 0.904 155 L HN 0.367 nan 8.230 nan 0.000 0.435 156 L N -0.473 120.749 121.223 -0.002 0.000 2.056 156 L HA -0.207 4.075 4.340 -0.096 0.000 0.207 156 L C 2.531 179.398 176.870 -0.005 0.000 1.078 156 L CA 1.361 56.199 54.840 -0.002 0.000 0.749 156 L CB -0.414 41.635 42.059 -0.016 0.000 0.901 156 L HN 0.175 nan 8.230 nan 0.000 0.433 157 K N 0.073 120.467 120.400 -0.009 0.000 2.209 157 K HA -0.116 4.146 4.320 -0.096 0.000 0.204 157 K C 2.152 178.751 176.600 -0.002 0.000 1.048 157 K CA 1.167 57.450 56.287 -0.008 0.000 0.940 157 K CB -0.217 32.277 32.500 -0.010 0.000 0.729 157 K HN 0.282 nan 8.250 nan 0.000 0.451 158 A N 0.766 123.587 122.820 0.002 0.000 2.015 158 A HA -0.091 4.172 4.320 -0.096 0.000 0.219 158 A C 2.252 179.842 177.584 0.010 0.000 1.163 158 A CA 1.148 53.189 52.037 0.007 0.000 0.646 158 A CB -0.342 18.664 19.000 0.010 0.000 0.806 158 A HN 0.063 nan 8.150 nan 0.000 0.448 159 V N -0.259 119.661 119.914 0.010 0.000 2.346 159 V HA -0.007 4.056 4.120 -0.096 0.000 0.244 159 V C 0.769 176.868 176.094 0.008 0.000 1.037 159 V CA 1.727 64.034 62.300 0.012 0.000 1.029 159 V CB -0.248 31.583 31.823 0.014 0.000 0.663 159 V HN 0.677 nan 8.190 nan 0.000 0.454 160 D N -2.208 118.194 120.400 0.003 0.000 2.886 160 D HA 0.187 4.769 4.640 -0.096 0.000 0.216 160 D C -2.505 173.793 176.300 -0.003 0.000 1.256 160 D CA -1.153 52.847 54.000 0.001 0.000 0.844 160 D CB 2.496 43.296 40.800 0.000 0.000 1.669 160 D HN -0.117 nan 8.370 nan 0.000 0.513 161 P HA -0.127 nan 4.420 nan 0.000 0.219 161 P C 1.317 178.612 177.300 -0.008 0.000 1.146 161 P CA 1.104 64.201 63.100 -0.005 0.000 0.808 161 P CB 0.138 31.837 31.700 -0.003 0.000 0.779 162 S N -1.826 113.869 115.700 -0.008 0.000 2.515 162 S HA -0.002 4.410 4.470 -0.096 0.000 0.231 162 S C 0.750 175.339 174.600 -0.017 0.000 0.987 162 S CA 0.307 58.501 58.200 -0.011 0.000 0.936 162 S CB -1.005 62.190 63.200 -0.009 0.000 0.766 162 S HN 0.036 nan 8.310 nan 0.000 0.528 163 L N 2.300 123.512 121.223 -0.018 0.000 2.343 163 L HA 0.696 4.979 4.340 -0.096 0.000 0.275 163 L C 0.233 177.085 176.870 -0.031 0.000 1.056 163 L CA -0.448 54.375 54.840 -0.028 0.000 0.804 163 L CB 1.695 43.739 42.059 -0.024 0.000 1.203 163 L HN 0.408 nan 8.230 nan 0.000 0.440 164 S N 0.594 116.267 115.700 -0.045 0.000 2.661 164 S HA 0.319 4.732 4.470 -0.096 0.000 0.268 164 S C 0.165 174.725 174.600 -0.065 0.000 1.162 164 S CA -0.732 57.441 58.200 -0.046 0.000 0.817 164 S CB 0.898 64.076 63.200 -0.037 0.000 1.141 164 S HN 0.514 nan 8.310 nan 0.000 0.477 165 I N -0.312 120.222 120.570 -0.061 0.000 3.334 165 I HA 0.262 4.374 4.170 -0.096 0.000 0.282 165 I C 0.737 176.812 176.117 -0.069 0.000 1.313 165 I CA 0.303 61.560 61.300 -0.072 0.000 1.396 165 I CB -1.914 36.051 38.000 -0.059 0.000 1.054 165 I HN 0.567 nan 8.210 nan 0.000 0.495 166 N N 0.921 119.586 118.700 -0.058 0.000 2.280 166 N HA 0.100 4.782 4.740 -0.096 0.000 0.192 166 N C 0.165 175.635 175.510 -0.066 0.000 1.109 166 N CA 0.118 53.138 53.050 -0.049 0.000 0.855 166 N CB 0.244 38.712 38.487 -0.032 0.000 0.974 166 N HN 0.284 nan 8.380 nan 0.000 0.482 167 S N 0.779 116.422 115.700 -0.094 0.000 2.564 167 S HA 0.122 4.534 4.470 -0.096 0.000 0.278 167 S C 0.964 175.457 174.600 -0.177 0.000 1.333 167 S CA -0.478 57.654 58.200 -0.113 0.000 1.048 167 S CB 1.061 64.191 63.200 -0.115 0.000 0.900 167 S HN 0.366 nan 8.310 nan 0.000 0.505 168 T N 0.377 114.854 114.554 -0.128 0.000 2.860 168 T HA 0.286 4.578 4.350 -0.096 0.000 0.299 168 T C 0.925 175.472 174.700 -0.255 0.000 1.045 168 T CA -0.392 61.627 62.100 -0.134 0.000 1.071 168 T CB 0.022 68.892 68.868 0.004 0.000 0.985 168 T HN 0.350 nan 8.240 nan 0.000 0.537 169 F N 0.561 120.389 119.950 -0.203 0.000 2.126 169 F HA -0.024 4.464 4.527 -0.065 0.000 0.299 169 F C 2.379 177.895 175.800 -0.473 0.000 1.096 169 F CA 1.454 59.110 58.000 -0.573 0.000 1.255 169 F CB -0.575 37.695 39.000 -1.217 0.000 0.997 169 F HN 0.545 nan 8.300 nan 0.000 0.479 170 D N -0.215 120.149 120.400 -0.060 0.000 2.144 170 D HA -0.158 4.424 4.640 -0.096 0.000 0.199 170 D C 2.197 178.513 176.300 0.027 0.000 0.984 170 D CA 1.090 55.126 54.000 0.060 0.000 0.834 170 D CB -0.400 40.466 40.800 0.111 0.000 0.955 170 D HN 0.374 nan 8.370 nan 0.000 0.465 171 Q N -0.185 119.607 119.800 -0.013 0.000 2.124 171 Q HA -0.036 4.246 4.340 -0.096 0.000 0.202 171 Q C 2.372 178.353 176.000 -0.031 0.000 0.977 171 Q CA 0.679 56.470 55.803 -0.020 0.000 0.850 171 Q CB -0.013 28.705 28.738 -0.033 0.000 0.901 171 Q HN 0.313 nan 8.270 nan 0.000 0.429 172 L N -0.129 121.054 121.223 -0.066 0.000 2.201 172 L HA -0.106 4.176 4.340 -0.096 0.000 0.212 172 L C 2.381 179.234 176.870 -0.029 0.000 1.105 172 L CA 0.643 55.449 54.840 -0.057 0.000 0.775 172 L CB -0.491 41.512 42.059 -0.092 0.000 0.913 172 L HN 0.222 nan 8.230 nan 0.000 0.440 173 A N 0.234 123.061 122.820 0.012 0.000 1.898 173 A HA -0.098 4.165 4.320 -0.096 0.000 0.216 173 A C 2.569 180.164 177.584 0.018 0.000 1.181 173 A CA 1.459 53.517 52.037 0.035 0.000 0.620 173 A CB -0.581 18.522 19.000 0.173 0.000 0.819 173 A HN 0.356 nan 8.150 nan 0.000 0.442 174 A N -0.028 122.809 122.820 0.028 0.000 1.940 174 A HA 0.127 4.390 4.320 -0.096 0.000 0.219 174 A C 2.376 179.968 177.584 0.013 0.000 1.176 174 A CA 2.020 54.072 52.037 0.025 0.000 0.631 174 A CB -0.892 18.122 19.000 0.023 0.000 0.814 174 A HN 1.110 nan 8.150 nan 0.000 0.446 175 A N -2.074 120.746 122.820 0.001 0.000 2.168 175 A HA 0.364 4.626 4.320 -0.096 0.000 0.215 175 A C 1.932 179.516 177.584 0.000 0.000 1.152 175 A CA 1.401 53.437 52.037 -0.001 0.000 0.716 175 A CB -0.897 18.097 19.000 -0.009 0.000 0.794 175 A HN 1.946 nan 8.150 nan 0.000 0.465 176 G N -2.530 106.263 108.800 -0.012 0.000 2.157 176 G HA2 -0.252 3.650 3.960 -0.096 0.000 0.239 176 G HA3 -0.252 3.650 3.960 -0.096 0.000 0.239 176 G C 0.829 175.700 174.900 -0.047 0.000 0.982 176 G CA 0.496 45.592 45.100 -0.007 0.000 0.650 176 G HN 0.649 nan 8.290 nan 0.000 0.527 177 V N 0.008 119.877 119.914 -0.076 0.000 2.685 177 V HA 0.563 4.626 4.120 -0.096 0.000 0.244 177 V C 1.703 177.700 176.094 -0.162 0.000 1.054 177 V CA 2.010 64.276 62.300 -0.057 0.000 1.076 177 V CB 0.179 31.998 31.823 -0.006 0.000 0.725 177 V HN 1.188 nan 8.190 nan 0.000 0.467 178 A N -0.840 121.837 122.820 -0.237 0.000 2.330 178 A HA 0.779 5.042 4.320 -0.096 0.000 0.329 178 A C -1.120 176.207 177.584 -0.429 0.000 1.135 178 A CA -0.389 51.563 52.037 -0.141 0.000 0.817 178 A CB 0.684 19.777 19.000 0.155 0.000 1.269 178 A HN 0.592 nan 8.150 nan 0.000 0.469 179 H N -0.341 118.858 119.070 0.216 0.000 2.759 179 H HA 0.594 5.084 4.556 -0.110 0.000 0.354 179 H C 0.043 175.144 175.328 -0.378 0.000 1.074 179 H CA 0.065 56.115 56.048 0.004 0.000 1.226 179 H CB 1.862 31.604 29.762 -0.034 0.000 1.648 179 H HN 0.930 nan 8.280 nan 0.000 0.529 180 A N 2.147 124.658 122.820 -0.514 0.000 2.371 180 A HA 0.542 4.804 4.320 -0.096 0.000 0.257 180 A C 0.424 177.729 177.584 -0.464 0.000 1.089 180 A CA 0.018 51.482 52.037 -0.954 0.000 0.794 180 A CB 0.119 18.737 19.000 -0.638 0.000 1.029 180 A HN 0.768 nan 8.150 nan 0.000 0.488 181 T N -0.246 114.040 114.554 -0.447 0.000 2.930 181 T HA 0.749 5.042 4.350 -0.096 0.000 0.290 181 T C -3.032 171.544 174.700 -0.208 0.000 1.052 181 T CA -2.117 59.832 62.100 -0.252 0.000 1.017 181 T CB 1.456 70.199 68.868 -0.208 0.000 1.137 181 T HN 0.340 nan 8.240 nan 0.000 0.511 182 P HA 0.398 nan 4.420 nan 0.000 0.270 182 P C -0.226 177.003 177.300 -0.118 0.000 1.223 182 P CA -0.329 62.701 63.100 -0.117 0.000 0.785 182 P CB 0.108 31.757 31.700 -0.086 0.000 0.923 183 A N 0.000 122.753 122.820 -0.112 0.000 2.254 183 A HA 0.000 4.262 4.320 -0.096 0.000 0.244 183 A CA 0.000 51.968 52.037 -0.115 0.000 0.836 183 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486