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 1fvd_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVN TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLESGVPS RFSGSRSGTD FTLTISSLQP EDFATYYcQQ HYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.315 176.300 0.025 0.000 2.045 1 D CA 0.000 54.013 54.000 0.022 0.000 0.868 1 D CB 0.000 40.811 40.800 0.019 0.000 0.688 2 I N 1.576 122.162 120.570 0.027 0.000 2.533 2 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 2 I C 0.704 176.828 176.117 0.011 0.000 1.109 2 I CA 0.138 61.453 61.300 0.024 0.000 1.412 2 I CB 0.414 38.435 38.000 0.034 0.000 1.396 2 I HN 0.001 nan 8.210 nan 0.000 0.543 3 Q N 6.502 126.312 119.800 0.016 0.000 2.257 3 Q HA 0.432 4.772 4.340 -0.000 0.000 0.255 3 Q C -0.783 175.225 176.000 0.013 0.000 0.920 3 Q CA -0.723 55.093 55.803 0.020 0.000 0.927 3 Q CB 2.170 30.926 28.738 0.029 0.000 1.229 3 Q HN 0.455 nan 8.270 nan 0.000 0.433 4 M N 2.384 121.991 119.600 0.011 0.000 2.149 4 M HA 0.327 4.807 4.480 -0.000 0.000 0.342 4 M C -0.420 175.905 176.300 0.041 0.000 1.068 4 M CA -0.408 54.892 55.300 0.000 0.000 0.991 4 M CB 1.210 33.781 32.600 -0.047 0.000 1.596 4 M HN 0.278 nan 8.290 nan 0.000 0.439 5 T N 3.211 117.797 114.554 0.053 0.000 2.797 5 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 5 T C -0.375 174.381 174.700 0.093 0.000 0.991 5 T CA -0.597 61.546 62.100 0.072 0.000 0.979 5 T CB 1.790 70.698 68.868 0.066 0.000 0.943 5 T HN 0.593 nan 8.240 nan 0.000 0.444 6 Q N 2.173 122.036 119.800 0.105 0.000 2.330 6 Q HA 0.632 4.971 4.340 -0.000 0.000 0.269 6 Q C -1.237 174.839 176.000 0.126 0.000 1.022 6 Q CA -0.621 55.265 55.803 0.139 0.000 0.796 6 Q CB 1.058 29.883 28.738 0.146 0.000 1.271 6 Q HN 0.768 nan 8.270 nan 0.000 0.450 7 S N 3.885 119.667 115.700 0.136 0.000 2.549 7 S HA 0.694 5.164 4.470 -0.000 0.000 0.280 7 S C -2.647 172.010 174.600 0.096 0.000 1.109 7 S CA -1.319 56.941 58.200 0.101 0.000 0.905 7 S CB 1.554 64.803 63.200 0.081 0.000 1.081 7 S HN 0.611 nan 8.310 nan 0.000 0.477 8 P HA 0.192 nan 4.420 nan 0.000 0.273 8 P C 0.351 177.697 177.300 0.077 0.000 1.258 8 P CA -0.216 62.923 63.100 0.066 0.000 0.802 8 P CB 0.586 32.318 31.700 0.053 0.000 1.040 9 S N -1.711 114.030 115.700 0.068 0.000 2.427 9 S HA 0.086 4.556 4.470 -0.000 0.000 0.224 9 S C 1.000 175.643 174.600 0.071 0.000 1.047 9 S CA 0.372 58.612 58.200 0.068 0.000 0.953 9 S CB -0.081 63.155 63.200 0.060 0.000 0.824 9 S HN 0.592 nan 8.310 nan 0.000 0.502 10 S N 0.021 115.764 115.700 0.071 0.000 2.570 10 S HA 0.803 5.273 4.470 -0.000 0.000 0.286 10 S C -1.496 173.153 174.600 0.080 0.000 1.099 10 S CA -0.659 57.590 58.200 0.083 0.000 0.913 10 S CB 1.384 64.629 63.200 0.074 0.000 1.085 10 S HN 0.365 nan 8.310 nan 0.000 0.480 11 L N 2.133 123.414 121.223 0.097 0.000 2.556 11 L HA 0.736 5.076 4.340 -0.000 0.000 0.257 11 L C -1.363 175.575 176.870 0.113 0.000 0.955 11 L CA -0.176 54.714 54.840 0.085 0.000 0.850 11 L CB 2.079 44.175 42.059 0.062 0.000 1.398 11 L HN 0.666 nan 8.230 nan 0.000 0.412 12 S N 2.534 118.295 115.700 0.102 0.000 2.614 12 S HA 0.956 5.426 4.470 -0.000 0.000 0.288 12 S C -1.063 173.590 174.600 0.087 0.000 1.137 12 S CA 0.224 58.500 58.200 0.128 0.000 0.992 12 S CB 1.647 64.942 63.200 0.159 0.000 1.026 12 S HN 0.996 nan 8.310 nan 0.000 0.486 13 A N 3.014 125.877 122.820 0.072 0.000 2.594 13 A HA 0.862 5.182 4.320 -0.000 0.000 0.291 13 A C -0.603 176.990 177.584 0.015 0.000 1.105 13 A CA -0.718 51.340 52.037 0.034 0.000 0.694 13 A CB 1.478 20.484 19.000 0.010 0.000 1.291 13 A HN 0.707 nan 8.150 nan 0.000 0.410 14 S N -0.325 115.372 115.700 -0.005 0.000 2.646 14 S HA 0.530 5.000 4.470 -0.000 0.000 0.276 14 S C 0.383 174.965 174.600 -0.029 0.000 1.222 14 S CA -0.128 58.058 58.200 -0.024 0.000 1.014 14 S CB 1.532 64.716 63.200 -0.025 0.000 0.991 14 S HN 1.820 nan 8.310 nan 0.000 0.533 15 V N 1.111 121.004 119.914 -0.036 0.000 2.655 15 V HA 0.582 4.701 4.120 -0.000 0.000 0.300 15 V C 1.055 177.127 176.094 -0.038 0.000 1.044 15 V CA 1.073 63.353 62.300 -0.034 0.000 1.095 15 V CB -0.057 31.747 31.823 -0.032 0.000 0.952 15 V HN 1.322 nan 8.190 nan 0.000 0.485 16 G N 4.019 112.792 108.800 -0.046 0.000 2.308 16 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.221 16 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.221 16 G C -0.069 174.798 174.900 -0.055 0.000 1.032 16 G CA 0.149 45.220 45.100 -0.048 0.000 0.623 16 G HN 0.929 nan 8.290 nan 0.000 0.506 17 D N 0.947 121.317 120.400 -0.051 0.000 2.472 17 D HA 0.419 5.059 4.640 -0.000 0.000 0.237 17 D C 0.910 177.164 176.300 -0.076 0.000 1.141 17 D CA 0.098 54.066 54.000 -0.053 0.000 0.875 17 D CB 0.569 41.345 40.800 -0.040 0.000 1.192 17 D HN 0.562 nan 8.370 nan 0.000 0.450 18 R N 1.313 121.768 120.500 -0.075 0.000 2.389 18 R HA 0.415 4.755 4.340 -0.000 0.000 0.295 18 R C -1.228 175.016 176.300 -0.094 0.000 1.075 18 R CA -0.271 55.772 56.100 -0.094 0.000 1.005 18 R CB 0.428 30.680 30.300 -0.080 0.000 0.987 18 R HN 0.184 nan 8.270 nan 0.000 0.452 19 V N 3.071 122.910 119.914 -0.125 0.000 2.789 19 V HA 0.493 4.613 4.120 -0.000 0.000 0.311 19 V C -0.638 175.366 176.094 -0.150 0.000 1.073 19 V CA -0.681 61.545 62.300 -0.123 0.000 0.921 19 V CB 2.204 33.944 31.823 -0.139 0.000 1.009 19 V HN 0.905 nan 8.190 nan 0.000 0.426 20 T N 4.938 119.415 114.554 -0.128 0.000 3.031 20 T HA 0.695 5.045 4.350 -0.000 0.000 0.305 20 T C -1.174 173.459 174.700 -0.111 0.000 0.985 20 T CA -0.232 61.788 62.100 -0.135 0.000 1.008 20 T CB 0.592 69.405 68.868 -0.093 0.000 1.005 20 T HN 0.413 nan 8.240 nan 0.000 0.444 21 I N 3.647 124.123 120.570 -0.157 0.000 2.493 21 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 21 I C 0.290 176.430 176.117 0.038 0.000 0.998 21 I CA -0.778 60.486 61.300 -0.061 0.000 1.137 21 I CB 2.496 40.435 38.000 -0.102 0.000 1.310 21 I HN 0.567 nan 8.210 nan 0.000 0.445 22 T N 3.625 118.295 114.554 0.194 0.000 2.887 22 T HA 0.478 4.828 4.350 -0.000 0.000 0.288 22 T C -1.172 173.747 174.700 0.366 0.000 1.021 22 T CA -0.335 61.933 62.100 0.281 0.000 1.000 22 T CB 1.516 70.476 68.868 0.154 0.000 1.034 22 T HN 0.523 nan 8.240 nan 0.000 0.467 23 c N 2.473 121.310 118.600 0.394 0.000 2.547 23 c HA 0.633 5.203 4.570 -0.000 0.000 0.313 23 c C -0.425 173.812 174.090 0.245 0.000 1.191 23 c CA -0.879 55.601 56.329 0.252 0.000 1.474 23 c CB 1.333 43.893 42.510 0.084 0.000 2.081 23 c HN 0.763 nan 8.230 nan 0.000 0.476 24 R N 2.277 122.873 120.500 0.160 0.000 2.337 24 R HA 0.574 4.914 4.340 -0.000 0.000 0.319 24 R C -0.226 176.135 176.300 0.102 0.000 0.954 24 R CA -0.100 56.086 56.100 0.142 0.000 0.840 24 R CB 1.702 32.060 30.300 0.098 0.000 1.164 24 R HN 0.880 nan 8.270 nan 0.000 0.472 25 A N 1.892 124.786 122.820 0.124 0.000 2.425 25 A HA 0.111 4.431 4.320 -0.000 0.000 0.249 25 A C 1.179 178.792 177.584 0.048 0.000 1.084 25 A CA -0.081 51.991 52.037 0.058 0.000 0.781 25 A CB 0.607 19.650 19.000 0.071 0.000 1.019 25 A HN 0.801 nan 8.150 nan 0.000 0.490 26 S N 0.256 115.972 115.700 0.028 0.000 2.419 26 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 26 S C 1.064 175.678 174.600 0.023 0.000 1.019 26 S CA 1.776 59.992 58.200 0.027 0.000 0.982 26 S CB -0.314 62.901 63.200 0.025 0.000 0.789 26 S HN 0.882 nan 8.310 nan 0.000 0.490 27 Q N -0.346 119.464 119.800 0.016 0.000 2.781 27 Q HA 0.318 4.658 4.340 -0.000 0.000 0.364 27 Q C -1.906 174.076 176.000 -0.030 0.000 0.717 27 Q CA -0.755 55.049 55.803 0.001 0.000 0.884 27 Q CB 0.131 28.875 28.738 0.009 0.000 1.208 27 Q HN -0.033 nan 8.270 nan 0.000 0.502 28 D N 0.431 120.780 120.400 -0.085 0.000 2.422 28 D HA 0.281 4.921 4.640 -0.000 0.000 0.227 28 D C 0.145 176.160 176.300 -0.476 0.000 1.190 28 D CA -0.028 53.864 54.000 -0.180 0.000 0.905 28 D CB 1.062 41.762 40.800 -0.166 0.000 1.034 28 D HN 0.364 nan 8.370 nan 0.000 0.507 29 V N 4.469 124.177 119.914 -0.343 0.000 3.623 29 V HA -0.018 4.101 4.120 -0.000 0.000 0.271 29 V C 1.424 177.279 176.094 -0.399 0.000 1.248 29 V CA 0.392 62.438 62.300 -0.424 0.000 1.156 29 V CB -1.309 30.396 31.823 -0.198 0.000 0.870 29 V HN 0.784 nan 8.190 nan 0.000 0.453 30 N N 0.295 118.831 118.700 -0.274 0.000 1.347 30 N HA -0.321 4.419 4.740 -0.000 0.000 0.148 30 N C 1.351 176.948 175.510 0.144 0.000 0.780 30 N CA 2.488 55.479 53.050 -0.098 0.000 1.015 30 N CB -1.303 37.032 38.487 -0.252 0.000 1.262 30 N HN 0.304 nan 8.380 nan 0.000 0.496 31 T N 0.039 114.674 114.554 0.136 0.000 3.069 31 T HA 0.551 4.901 4.350 -0.000 0.000 0.252 31 T C 0.315 175.082 174.700 0.111 0.000 1.053 31 T CA 0.826 63.062 62.100 0.227 0.000 0.964 31 T CB -0.444 68.546 68.868 0.202 0.000 1.005 31 T HN 0.674 nan 8.240 nan 0.000 0.532 32 A N 1.773 124.558 122.820 -0.059 0.000 3.015 32 A HA 0.615 4.935 4.320 -0.000 0.000 0.293 32 A C -0.382 176.753 177.584 -0.749 0.000 1.572 32 A CA -0.308 51.520 52.037 -0.349 0.000 1.274 32 A CB -0.314 18.557 19.000 -0.215 0.000 1.156 32 A HN 0.326 nan 8.150 nan 0.000 0.562 33 V N 0.722 120.272 119.914 -0.606 0.000 2.735 33 V HA 0.814 4.934 4.120 -0.000 0.000 0.310 33 V C 0.167 176.102 176.094 -0.264 0.000 1.061 33 V CA -0.254 61.656 62.300 -0.650 0.000 0.913 33 V CB 1.779 32.949 31.823 -1.089 0.000 1.005 33 V HN 0.926 nan 8.190 nan 0.000 0.428 34 A N 3.215 125.916 122.820 -0.198 0.000 2.435 34 A HA 0.894 5.214 4.320 -0.000 0.000 0.304 34 A C -1.897 175.535 177.584 -0.254 0.000 1.064 34 A CA -0.559 51.457 52.037 -0.035 0.000 0.727 34 A CB 1.249 20.297 19.000 0.080 0.000 1.284 34 A HN 0.772 nan 8.150 nan 0.000 0.415 35 W N 0.200 121.407 121.300 -0.155 0.000 2.606 35 W HA 0.684 5.344 4.660 -0.000 0.000 0.332 35 W C -1.057 175.247 176.519 -0.358 0.000 1.052 35 W CA 0.171 57.469 57.345 -0.078 0.000 1.223 35 W CB 1.484 30.974 29.460 0.051 0.000 1.383 35 W HN 0.605 nan 8.180 nan 0.000 0.524 36 Y N 0.998 121.567 120.300 0.449 0.000 2.499 36 Y HA 0.334 4.883 4.550 -0.000 0.000 0.347 36 Y C -0.079 175.990 175.900 0.282 0.000 0.987 36 Y CA -1.367 56.924 58.100 0.319 0.000 1.044 36 Y CB 2.061 40.705 38.460 0.307 0.000 1.245 36 Y HN 0.290 nan 8.280 nan 0.000 0.461 37 Q N 2.644 122.576 119.800 0.220 0.000 2.293 37 Q HA 0.364 4.704 4.340 -0.000 0.000 0.261 37 Q C -1.363 174.616 176.000 -0.035 0.000 0.960 37 Q CA -0.807 54.937 55.803 -0.099 0.000 0.882 37 Q CB 1.540 30.190 28.738 -0.146 0.000 1.275 37 Q HN 0.777 nan 8.270 nan 0.000 0.445 38 Q N 3.905 123.628 119.800 -0.129 0.000 2.347 38 Q HA 0.268 4.608 4.340 -0.000 0.000 0.265 38 Q C -1.102 174.799 176.000 -0.165 0.000 1.024 38 Q CA -0.722 55.051 55.803 -0.050 0.000 0.731 38 Q CB 1.075 29.881 28.738 0.113 0.000 1.245 38 Q HN 0.435 nan 8.270 nan 0.000 0.472 39 K N 3.301 123.609 120.400 -0.152 0.000 2.319 39 K HA 0.260 4.579 4.320 -0.000 0.000 0.265 39 K C -2.447 174.051 176.600 -0.171 0.000 1.000 39 K CA -1.623 54.546 56.287 -0.196 0.000 0.943 39 K CB 0.423 32.852 32.500 -0.118 0.000 0.950 39 K HN 0.475 nan 8.250 nan 0.000 0.485 40 P HA 0.039 nan 4.420 nan 0.000 0.266 40 P C 0.256 177.525 177.300 -0.051 0.000 1.215 40 P CA 0.452 63.479 63.100 -0.122 0.000 0.763 40 P CB 0.385 32.014 31.700 -0.118 0.000 0.806 41 G N 2.001 110.779 108.800 -0.036 0.000 2.160 41 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 41 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 41 G C 0.009 174.891 174.900 -0.030 0.000 1.008 41 G CA 0.053 45.139 45.100 -0.023 0.000 0.724 41 G HN 0.527 nan 8.290 nan 0.000 0.514 42 K N -0.645 119.731 120.400 -0.039 0.000 2.378 42 K HA 0.815 5.135 4.320 -0.000 0.000 0.244 42 K C 0.604 177.177 176.600 -0.044 0.000 1.039 42 K CA -0.498 55.767 56.287 -0.036 0.000 0.863 42 K CB 1.622 34.103 32.500 -0.032 0.000 1.326 42 K HN 0.532 nan 8.250 nan 0.000 0.460 43 A N 1.510 124.306 122.820 -0.041 0.000 2.386 43 A HA 0.300 4.619 4.320 -0.000 0.000 0.246 43 A C -2.223 175.339 177.584 -0.037 0.000 1.089 43 A CA -0.671 51.335 52.037 -0.051 0.000 0.790 43 A CB -0.690 18.286 19.000 -0.040 0.000 1.042 43 A HN 0.367 nan 8.150 nan 0.000 0.497 44 P HA 0.220 nan 4.420 nan 0.000 0.270 44 P C -0.569 176.796 177.300 0.109 0.000 1.223 44 P CA 0.093 63.210 63.100 0.029 0.000 0.785 44 P CB 0.421 32.074 31.700 -0.079 0.000 0.923 45 K N 1.708 122.227 120.400 0.198 0.000 2.471 45 K HA 0.356 4.676 4.320 -0.000 0.000 0.252 45 K C -0.845 175.884 176.600 0.215 0.000 0.938 45 K CA -0.763 55.618 56.287 0.158 0.000 0.796 45 K CB 1.206 33.741 32.500 0.059 0.000 1.161 45 K HN 0.401 nan 8.250 nan 0.000 0.425 46 L N 6.049 127.367 121.223 0.158 0.000 2.453 46 L HA 0.071 4.411 4.340 -0.000 0.000 0.272 46 L C 0.455 177.309 176.870 -0.027 0.000 1.182 46 L CA 0.440 55.262 54.840 -0.030 0.000 0.858 46 L CB 0.574 42.653 42.059 0.034 0.000 1.120 46 L HN 0.802 nan 8.230 nan 0.000 0.474 47 L N 5.307 126.493 121.223 -0.062 0.000 2.653 47 L HA 0.342 4.681 4.340 -0.000 0.000 0.230 47 L C 0.069 176.953 176.870 0.023 0.000 1.055 47 L CA 0.209 55.011 54.840 -0.063 0.000 0.880 47 L CB 0.620 42.580 42.059 -0.166 0.000 1.195 47 L HN 0.452 nan 8.230 nan 0.000 0.492 48 I N 0.311 120.930 120.570 0.081 0.000 2.571 48 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 48 I C -1.285 174.941 176.117 0.181 0.000 1.134 48 I CA -0.750 60.621 61.300 0.119 0.000 1.052 48 I CB 2.021 40.129 38.000 0.180 0.000 1.237 48 I HN -0.054 nan 8.210 nan 0.000 0.435 49 Y N 2.636 123.038 120.300 0.171 0.000 2.419 49 Y HA 0.603 5.153 4.550 -0.000 0.000 0.328 49 Y C 0.917 176.987 175.900 0.283 0.000 1.162 49 Y CA -1.800 56.402 58.100 0.169 0.000 1.174 49 Y CB 0.854 39.356 38.460 0.070 0.000 1.228 49 Y HN 0.514 nan 8.280 nan 0.000 0.473 50 S N 1.276 117.216 115.700 0.401 0.000 3.405 50 S HA -0.110 4.360 4.470 -0.000 0.000 0.373 50 S C 1.157 175.991 174.600 0.390 0.000 0.939 50 S CA 1.040 59.452 58.200 0.353 0.000 1.295 50 S CB -1.650 61.765 63.200 0.357 0.000 0.919 50 S HN 2.007 nan 8.310 nan 0.000 0.535 51 A N -0.347 122.657 122.820 0.307 0.000 4.060 51 A HA -0.388 3.932 4.320 -0.000 0.000 0.243 51 A C 1.740 179.485 177.584 0.268 0.000 0.516 51 A CA 2.929 55.191 52.037 0.376 0.000 1.110 51 A CB -2.287 17.015 19.000 0.504 0.000 1.256 51 A HN 2.064 nan 8.150 nan 0.000 0.644 52 S N -3.047 112.728 115.700 0.124 0.000 2.744 52 S HA 0.555 5.025 4.470 -0.000 0.000 0.265 52 S C 0.009 174.471 174.600 -0.229 0.000 1.065 52 S CA 0.098 58.240 58.200 -0.096 0.000 1.191 52 S CB 0.009 63.055 63.200 -0.257 0.000 1.150 52 S HN 0.600 nan 8.310 nan 0.000 0.646 53 F N 3.414 123.214 119.950 -0.250 0.000 2.424 53 F HA 0.463 4.990 4.527 -0.000 0.000 0.356 53 F C 0.576 176.100 175.800 -0.460 0.000 1.110 53 F CA -1.225 56.512 58.000 -0.439 0.000 1.161 53 F CB 0.580 39.096 39.000 -0.807 0.000 1.115 53 F HN 0.034 nan 8.300 nan 0.000 0.507 54 L N 2.892 124.078 121.223 -0.061 0.000 2.453 54 L HA 0.066 4.406 4.340 -0.000 0.000 0.272 54 L C 0.492 177.421 176.870 0.098 0.000 1.182 54 L CA 0.086 54.934 54.840 0.014 0.000 0.858 54 L CB 0.360 42.454 42.059 0.058 0.000 1.120 54 L HN 0.600 nan 8.230 nan 0.000 0.474 55 E N 2.012 122.310 120.200 0.163 0.000 2.392 55 E HA 0.035 4.384 4.350 -0.000 0.000 0.264 55 E C -0.257 176.440 176.600 0.161 0.000 1.024 55 E CA -0.028 56.530 56.400 0.264 0.000 0.903 55 E CB 0.715 30.520 29.700 0.175 0.000 0.963 55 E HN 0.521 nan 8.360 nan 0.000 0.432 56 S N 3.036 118.831 115.700 0.157 0.000 2.563 56 S HA 0.298 4.768 4.470 -0.000 0.000 0.294 56 S C 1.123 175.767 174.600 0.073 0.000 1.279 56 S CA 0.428 58.689 58.200 0.101 0.000 1.069 56 S CB 0.285 63.532 63.200 0.079 0.000 0.828 56 S HN 0.962 nan 8.310 nan 0.000 0.497 57 G N 1.436 110.276 108.800 0.066 0.000 2.155 57 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 57 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 57 G C 0.035 174.968 174.900 0.055 0.000 0.983 57 G CA 0.069 45.203 45.100 0.056 0.000 0.676 57 G HN 0.738 nan 8.290 nan 0.000 0.528 58 V N 1.883 121.832 119.914 0.058 0.000 2.383 58 V HA 0.421 4.541 4.120 -0.000 0.000 0.275 58 V C -1.312 174.859 176.094 0.128 0.000 1.036 58 V CA -1.519 60.804 62.300 0.039 0.000 0.889 58 V CB 1.493 33.299 31.823 -0.029 0.000 0.985 58 V HN 0.148 nan 8.190 nan 0.000 0.459 59 P HA 0.021 nan 4.420 nan 0.000 0.265 59 P C 0.847 178.282 177.300 0.225 0.000 1.187 59 P CA 0.114 63.345 63.100 0.220 0.000 0.766 59 P CB 0.454 32.310 31.700 0.259 0.000 0.820 60 S N 2.667 118.436 115.700 0.115 0.000 2.537 60 S HA -0.188 4.281 4.470 -0.000 0.000 0.240 60 S C 1.363 175.982 174.600 0.031 0.000 0.981 60 S CA 0.520 58.764 58.200 0.073 0.000 0.948 60 S CB -0.754 62.468 63.200 0.036 0.000 0.759 60 S HN 0.586 nan 8.310 nan 0.000 0.531 61 R N -0.088 120.408 120.500 -0.007 0.000 2.346 61 R HA 0.239 4.579 4.340 -0.000 0.000 0.199 61 R C -0.764 175.350 176.300 -0.309 0.000 1.015 61 R CA 0.168 56.172 56.100 -0.160 0.000 1.058 61 R CB -0.530 29.632 30.300 -0.230 0.000 0.921 61 R HN 0.381 nan 8.270 nan 0.000 0.475 62 F N 0.982 120.905 119.950 -0.046 0.000 2.482 62 F HA 0.434 4.961 4.527 -0.000 0.000 0.331 62 F C 0.122 175.872 175.800 -0.084 0.000 1.115 62 F CA -0.656 57.301 58.000 -0.072 0.000 0.955 62 F CB 2.073 41.050 39.000 -0.038 0.000 1.136 62 F HN 0.109 nan 8.300 nan 0.000 0.452 63 S N 1.396 117.108 115.700 0.019 0.000 2.618 63 S HA 0.987 5.457 4.470 -0.000 0.000 0.277 63 S C -0.757 173.784 174.600 -0.097 0.000 1.138 63 S CA -0.785 57.395 58.200 -0.033 0.000 0.844 63 S CB 1.989 65.149 63.200 -0.066 0.000 1.127 63 S HN 0.973 nan 8.310 nan 0.000 0.474 64 G N 0.076 108.825 108.800 -0.085 0.000 2.659 64 G HA2 0.736 4.696 3.960 -0.000 0.000 0.296 64 G HA3 0.736 4.696 3.960 -0.000 0.000 0.296 64 G C -0.962 173.924 174.900 -0.023 0.000 1.369 64 G CA -0.420 44.625 45.100 -0.090 0.000 0.937 64 G HN 1.591 nan 8.290 nan 0.000 0.485 65 S N -0.309 115.404 115.700 0.022 0.000 2.638 65 S HA 0.788 5.258 4.470 -0.000 0.000 0.274 65 S C -0.809 173.795 174.600 0.006 0.000 1.157 65 S CA -1.033 57.167 58.200 -0.000 0.000 0.826 65 S CB 2.411 65.573 63.200 -0.062 0.000 1.139 65 S HN 0.889 nan 8.310 nan 0.000 0.474 66 R N -0.226 120.197 120.500 -0.128 0.000 2.732 66 R HA 0.736 5.076 4.340 -0.000 0.000 0.278 66 R C -1.282 174.819 176.300 -0.331 0.000 0.976 66 R CA -0.396 55.441 56.100 -0.439 0.000 0.963 66 R CB 1.812 31.877 30.300 -0.392 0.000 1.150 66 R HN 0.837 nan 8.270 nan 0.000 0.478 67 S N 2.337 117.794 115.700 -0.406 0.000 2.548 67 S HA 0.396 4.866 4.470 -0.000 0.000 0.168 67 S C 0.064 174.517 174.600 -0.244 0.000 1.068 67 S CA 0.349 58.407 58.200 -0.236 0.000 1.129 67 S CB 0.112 63.219 63.200 -0.154 0.000 1.435 67 S HN 1.193 nan 8.310 nan 0.000 0.410 68 G N 3.541 112.204 108.800 -0.229 0.000 2.609 68 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.288 68 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.288 68 G C 0.955 175.743 174.900 -0.186 0.000 1.211 68 G CA 1.090 46.094 45.100 -0.160 0.000 0.963 68 G HN 1.845 nan 8.290 nan 0.000 0.541 69 T N -1.457 113.036 114.554 -0.100 0.000 3.069 69 T HA 0.371 4.720 4.350 -0.000 0.000 0.252 69 T C 0.253 174.993 174.700 0.067 0.000 1.053 69 T CA 1.088 63.207 62.100 0.031 0.000 0.964 69 T CB 0.318 69.218 68.868 0.054 0.000 1.005 69 T HN 0.478 nan 8.240 nan 0.000 0.532 70 D N 1.159 121.493 120.400 -0.109 0.000 2.233 70 D HA 0.422 5.062 4.640 -0.000 0.000 0.240 70 D C -1.205 174.958 176.300 -0.228 0.000 1.074 70 D CA -0.249 53.737 54.000 -0.023 0.000 0.838 70 D CB 1.147 41.937 40.800 -0.017 0.000 1.124 70 D HN 0.218 nan 8.370 nan 0.000 0.475 71 F N 0.535 120.566 119.950 0.135 0.000 2.492 71 F HA 0.367 4.894 4.527 -0.000 0.000 0.327 71 F C 0.758 176.752 175.800 0.323 0.000 1.079 71 F CA -0.384 57.754 58.000 0.230 0.000 0.967 71 F CB 2.209 41.367 39.000 0.263 0.000 1.169 71 F HN -0.037 nan 8.300 nan 0.000 0.472 72 T N 3.559 118.329 114.554 0.359 0.000 2.912 72 T HA 0.564 4.913 4.350 -0.000 0.000 0.299 72 T C -1.690 172.867 174.700 -0.237 0.000 1.052 72 T CA -0.511 61.642 62.100 0.088 0.000 0.996 72 T CB 1.891 70.758 68.868 -0.001 0.000 1.070 72 T HN 0.398 nan 8.240 nan 0.000 0.465 73 L N 3.251 124.111 121.223 -0.604 0.000 2.346 73 L HA 0.870 5.210 4.340 -0.000 0.000 0.274 73 L C -0.545 176.073 176.870 -0.420 0.000 1.007 73 L CA -0.055 54.318 54.840 -0.779 0.000 0.818 73 L CB 1.853 43.068 42.059 -1.407 0.000 1.284 73 L HN 0.831 nan 8.230 nan 0.000 0.424 74 T N 2.918 117.290 114.554 -0.303 0.000 2.991 74 T HA 0.606 4.955 4.350 -0.000 0.000 0.303 74 T C -0.417 174.130 174.700 -0.254 0.000 1.015 74 T CA -0.377 61.582 62.100 -0.236 0.000 1.007 74 T CB 0.761 69.525 68.868 -0.173 0.000 1.034 74 T HN 0.461 nan 8.240 nan 0.000 0.446 75 I N 3.284 123.672 120.570 -0.303 0.000 2.312 75 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 75 I C 1.661 177.609 176.117 -0.283 0.000 1.008 75 I CA -0.789 60.256 61.300 -0.426 0.000 1.226 75 I CB 1.679 39.386 38.000 -0.489 0.000 1.371 75 I HN 0.918 nan 8.210 nan 0.000 0.468 76 S N 3.026 118.572 115.700 -0.256 0.000 2.355 76 S HA -0.112 4.357 4.470 -0.000 0.000 0.222 76 S C 1.115 175.624 174.600 -0.151 0.000 1.031 76 S CA 0.538 58.636 58.200 -0.171 0.000 0.993 76 S CB -0.035 63.081 63.200 -0.140 0.000 0.859 76 S HN 0.590 nan 8.310 nan 0.000 0.453 77 S N 1.348 116.947 115.700 -0.170 0.000 2.406 77 S HA 0.473 4.943 4.470 -0.000 0.000 0.224 77 S C -0.571 173.943 174.600 -0.142 0.000 1.426 77 S CA -0.883 57.241 58.200 -0.127 0.000 1.179 77 S CB -0.078 63.062 63.200 -0.101 0.000 1.042 77 S HN 0.472 nan 8.310 nan 0.000 0.479 78 L N 5.057 126.203 121.223 -0.128 0.000 2.660 78 L HA 0.210 4.549 4.340 -0.000 0.000 0.272 78 L C 0.250 177.087 176.870 -0.055 0.000 1.194 78 L CA 1.124 55.902 54.840 -0.103 0.000 0.945 78 L CB 0.225 42.245 42.059 -0.065 0.000 1.212 78 L HN 0.572 nan 8.230 nan 0.000 0.490 79 Q N 7.351 127.134 119.800 -0.029 0.000 2.221 79 Q HA 0.328 4.668 4.340 -0.000 0.000 0.242 79 Q C -1.655 174.373 176.000 0.047 0.000 0.940 79 Q CA -1.679 54.129 55.803 0.009 0.000 0.896 79 Q CB 1.148 29.900 28.738 0.024 0.000 1.226 79 Q HN 0.496 nan 8.270 nan 0.000 0.463 80 P HA -0.155 nan 4.420 nan 0.000 0.225 80 P C 0.415 177.785 177.300 0.116 0.000 1.148 80 P CA 1.233 64.361 63.100 0.047 0.000 0.779 80 P CB 0.305 32.007 31.700 0.002 0.000 0.780 81 E N -0.245 120.033 120.200 0.130 0.000 2.335 81 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 81 E C -0.317 176.416 176.600 0.222 0.000 1.077 81 E CA 0.016 56.520 56.400 0.172 0.000 1.010 81 E CB -0.417 29.361 29.700 0.130 0.000 1.141 81 E HN 0.110 nan 8.360 nan 0.000 0.452 82 D N 0.766 121.322 120.400 0.259 0.000 2.535 82 D HA 0.091 4.731 4.640 -0.000 0.000 0.229 82 D C -0.489 176.038 176.300 0.379 0.000 1.238 82 D CA -0.399 53.801 54.000 0.334 0.000 0.824 82 D CB -0.132 40.846 40.800 0.297 0.000 1.045 82 D HN 0.274 nan 8.370 nan 0.000 0.500 83 F N 1.942 121.990 119.950 0.163 0.000 2.445 83 F HA 0.569 5.096 4.527 -0.000 0.000 0.359 83 F C -0.142 175.722 175.800 0.107 0.000 1.101 83 F CA -0.467 57.621 58.000 0.148 0.000 1.177 83 F CB 0.538 39.589 39.000 0.085 0.000 1.110 83 F HN -0.024 nan 8.300 nan 0.000 0.522 84 A N 3.532 126.234 122.820 -0.198 0.000 2.552 84 A HA 0.694 5.014 4.320 -0.000 0.000 0.308 84 A C -1.124 176.304 177.584 -0.259 0.000 1.114 84 A CA -0.760 51.043 52.037 -0.390 0.000 0.610 84 A CB 0.780 19.512 19.000 -0.445 0.000 1.402 84 A HN 0.690 nan 8.150 nan 0.000 0.563 85 T N 0.314 114.647 114.554 -0.368 0.000 2.876 85 T HA 0.697 5.047 4.350 -0.000 0.000 0.289 85 T C -1.756 172.675 174.700 -0.449 0.000 1.014 85 T CA 0.031 61.990 62.100 -0.236 0.000 0.986 85 T CB 0.889 69.637 68.868 -0.201 0.000 1.021 85 T HN 0.425 nan 8.240 nan 0.000 0.458 86 Y N 0.942 121.152 120.300 -0.151 0.000 2.462 86 Y HA 0.638 5.187 4.550 -0.000 0.000 0.346 86 Y C -0.892 174.972 175.900 -0.059 0.000 0.976 86 Y CA -1.111 57.027 58.100 0.064 0.000 1.044 86 Y CB 1.535 40.118 38.460 0.206 0.000 1.230 86 Y HN 0.576 nan 8.280 nan 0.000 0.455 87 Y N 1.500 122.107 120.300 0.511 0.000 2.425 87 Y HA 0.584 5.134 4.550 -0.000 0.000 0.344 87 Y C -0.003 176.066 175.900 0.282 0.000 0.969 87 Y CA -1.373 56.962 58.100 0.391 0.000 1.052 87 Y CB 1.680 40.379 38.460 0.400 0.000 1.215 87 Y HN 0.824 nan 8.280 nan 0.000 0.451 88 c N 1.863 120.520 118.600 0.096 0.000 2.486 88 c HA 0.911 5.481 4.570 -0.000 0.000 0.348 88 c C -0.812 173.145 174.090 -0.222 0.000 1.203 88 c CA -0.623 55.405 56.329 -0.501 0.000 1.911 88 c CB 1.506 43.309 42.510 -1.179 0.000 2.340 88 c HN 0.945 nan 8.230 nan 0.000 0.511 89 Q N 1.333 120.906 119.800 -0.379 0.000 2.295 89 Q HA 0.484 4.824 4.340 -0.000 0.000 0.268 89 Q C -1.557 174.210 176.000 -0.389 0.000 1.010 89 Q CA -0.145 55.413 55.803 -0.408 0.000 0.856 89 Q CB 1.862 30.296 28.738 -0.506 0.000 1.349 89 Q HN 0.907 nan 8.270 nan 0.000 0.412 90 Q N 1.929 121.520 119.800 -0.348 0.000 2.274 90 Q HA 0.292 4.632 4.340 -0.000 0.000 0.256 90 Q C -0.786 175.109 176.000 -0.175 0.000 0.927 90 Q CA -0.061 55.551 55.803 -0.318 0.000 0.939 90 Q CB 0.633 29.233 28.738 -0.230 0.000 1.201 90 Q HN 0.783 nan 8.270 nan 0.000 0.426 91 H N 0.839 119.841 119.070 -0.113 0.000 2.524 91 H HA 0.186 4.742 4.556 -0.000 0.000 0.299 91 H C 0.102 175.418 175.328 -0.019 0.000 1.074 91 H CA -0.527 55.473 56.048 -0.079 0.000 1.115 91 H CB -0.197 29.525 29.762 -0.066 0.000 1.522 91 H HN 0.722 nan 8.280 nan 0.000 0.543 92 Y N 2.653 122.895 120.300 -0.097 0.000 2.163 92 Y HA -0.079 4.471 4.550 -0.000 0.000 0.288 92 Y C 0.990 176.879 175.900 -0.018 0.000 1.136 92 Y CA 1.264 59.327 58.100 -0.061 0.000 1.147 92 Y CB 0.050 38.459 38.460 -0.084 0.000 0.987 92 Y HN 0.415 nan 8.280 nan 0.000 0.509 93 T N -2.788 111.697 114.554 -0.115 0.000 2.919 93 T HA 0.495 4.845 4.350 -0.000 0.000 0.282 93 T C -0.267 174.388 174.700 -0.075 0.000 1.020 93 T CA -0.756 61.254 62.100 -0.149 0.000 0.994 93 T CB 1.600 70.439 68.868 -0.047 0.000 1.180 93 T HN -0.011 nan 8.240 nan 0.000 0.566 94 T N 2.857 117.371 114.554 -0.066 0.000 2.859 94 T HA 0.588 4.938 4.350 -0.000 0.000 0.281 94 T C -2.219 172.466 174.700 -0.025 0.000 1.005 94 T CA -0.929 61.147 62.100 -0.041 0.000 1.025 94 T CB 1.050 69.894 68.868 -0.040 0.000 0.977 94 T HN 0.651 nan 8.240 nan 0.000 0.458 95 P HA 0.201 nan 4.420 nan 0.000 0.269 95 P C -2.818 174.468 177.300 -0.025 0.000 1.217 95 P CA -1.296 61.797 63.100 -0.012 0.000 0.783 95 P CB -0.210 31.492 31.700 0.005 0.000 0.898 96 P HA 0.084 nan 4.420 nan 0.000 0.288 96 P C -0.116 177.085 177.300 -0.165 0.000 1.363 96 P CA -0.046 62.996 63.100 -0.097 0.000 0.837 96 P CB 0.165 31.808 31.700 -0.096 0.000 0.981 97 T N 1.249 115.715 114.554 -0.147 0.000 2.922 97 T HA 0.587 4.936 4.350 -0.000 0.000 0.285 97 T C -0.133 174.435 174.700 -0.220 0.000 1.005 97 T CA -0.357 61.688 62.100 -0.092 0.000 1.061 97 T CB 0.500 69.360 68.868 -0.013 0.000 1.007 97 T HN 0.036 nan 8.240 nan 0.000 0.502 98 F N -0.080 119.855 119.950 -0.025 0.000 2.523 98 F HA 0.684 5.211 4.527 -0.000 0.000 0.329 98 F C 1.120 176.945 175.800 0.041 0.000 1.061 98 F CA -0.825 57.175 58.000 -0.001 0.000 0.967 98 F CB 1.395 40.380 39.000 -0.025 0.000 1.218 98 F HN 0.968 nan 8.300 nan 0.000 0.480 99 G N 0.011 108.978 108.800 0.279 0.000 2.580 99 G HA2 0.370 4.330 3.960 -0.000 0.000 0.278 99 G HA3 0.370 4.330 3.960 -0.000 0.000 0.278 99 G C -0.130 174.972 174.900 0.336 0.000 1.212 99 G CA -0.455 44.774 45.100 0.215 0.000 0.939 99 G HN 0.655 nan 8.290 nan 0.000 0.513 100 Q N -0.477 119.456 119.800 0.220 0.000 2.451 100 Q HA 0.364 4.704 4.340 -0.000 0.000 0.206 100 Q C 1.121 177.207 176.000 0.143 0.000 0.947 100 Q CA 0.674 56.597 55.803 0.202 0.000 0.937 100 Q CB 0.318 29.132 28.738 0.127 0.000 1.025 100 Q HN 1.189 nan 8.270 nan 0.000 0.511 101 G N -0.203 108.600 108.800 0.006 0.000 2.721 101 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 101 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 101 G C -0.609 174.253 174.900 -0.063 0.000 1.236 101 G CA -0.557 44.352 45.100 -0.318 0.000 0.786 101 G HN 0.020 nan 8.290 nan 0.000 0.616 102 T N 2.043 116.583 114.554 -0.023 0.000 2.892 102 T HA 0.506 4.856 4.350 -0.000 0.000 0.311 102 T C 0.219 175.004 174.700 0.141 0.000 1.033 102 T CA -0.522 61.636 62.100 0.096 0.000 0.991 102 T CB 1.424 70.385 68.868 0.155 0.000 0.981 102 T HN 0.816 nan 8.240 nan 0.000 0.457 103 K N 3.061 123.527 120.400 0.110 0.000 2.276 103 K HA 0.501 4.820 4.320 -0.000 0.000 0.283 103 K C -0.937 175.785 176.600 0.204 0.000 1.044 103 K CA -0.387 55.991 56.287 0.150 0.000 0.944 103 K CB 0.579 33.154 32.500 0.126 0.000 1.012 103 K HN 0.305 nan 8.250 nan 0.000 0.472 104 V N 4.886 124.969 119.914 0.282 0.000 2.409 104 V HA 0.369 4.489 4.120 -0.000 0.000 0.291 104 V C -0.441 175.857 176.094 0.339 0.000 1.020 104 V CA -0.732 61.730 62.300 0.270 0.000 0.848 104 V CB 1.226 33.215 31.823 0.276 0.000 0.990 104 V HN 0.899 nan 8.190 nan 0.000 0.430 105 E N 4.255 124.629 120.200 0.290 0.000 2.238 105 E HA 0.512 4.862 4.350 -0.000 0.000 0.267 105 E C -1.539 175.183 176.600 0.203 0.000 0.887 105 E CA -0.879 55.705 56.400 0.306 0.000 0.769 105 E CB 2.220 32.115 29.700 0.324 0.000 1.187 105 E HN 0.450 nan 8.360 nan 0.000 0.416 106 I N 3.382 124.029 120.570 0.129 0.000 2.428 106 I HA 0.166 4.336 4.170 -0.000 0.000 0.289 106 I C 0.491 176.613 176.117 0.008 0.000 1.019 106 I CA 0.049 61.373 61.300 0.040 0.000 1.351 106 I CB 0.978 38.958 38.000 -0.034 0.000 1.412 106 I HN 0.380 nan 8.210 nan 0.000 0.513 107 K N 6.700 127.089 120.400 -0.017 0.000 2.156 107 K HA 0.711 5.031 4.320 -0.000 0.000 0.271 107 K C -0.529 175.916 176.600 -0.260 0.000 0.995 107 K CA -0.612 55.633 56.287 -0.070 0.000 0.890 107 K CB 1.101 33.640 32.500 0.066 0.000 1.073 107 K HN 0.731 nan 8.250 nan 0.000 0.454 108 R N 0.116 120.273 120.500 -0.572 0.000 2.795 108 R HA 0.331 4.671 4.340 -0.000 0.000 0.268 108 R C -0.939 175.183 176.300 -0.297 0.000 1.041 108 R CA -0.815 55.024 56.100 -0.435 0.000 0.927 108 R CB -0.005 29.987 30.300 -0.513 0.000 1.235 108 R HN 0.590 nan 8.270 nan 0.000 0.463 109 T N -1.176 113.305 114.554 -0.121 0.000 2.856 109 T HA 0.279 4.629 4.350 -0.000 0.000 0.306 109 T C 0.471 175.250 174.700 0.132 0.000 1.062 109 T CA -0.769 61.341 62.100 0.017 0.000 1.083 109 T CB 0.646 69.521 68.868 0.011 0.000 0.984 109 T HN 0.356 nan 8.240 nan 0.000 0.542 110 V N 1.870 121.904 119.914 0.201 0.000 2.599 110 V HA 0.418 4.538 4.120 -0.000 0.000 0.300 110 V C 0.764 177.001 176.094 0.238 0.000 1.034 110 V CA 0.181 62.648 62.300 0.279 0.000 1.115 110 V CB -0.266 31.670 31.823 0.188 0.000 0.934 110 V HN 1.210 nan 8.190 nan 0.000 0.485 111 A N 5.147 128.162 122.820 0.325 0.000 2.319 111 A HA 0.842 5.162 4.320 -0.000 0.000 0.310 111 A C 0.077 177.815 177.584 0.256 0.000 1.152 111 A CA -0.248 51.935 52.037 0.244 0.000 0.783 111 A CB 1.243 20.367 19.000 0.207 0.000 1.184 111 A HN 1.230 nan 8.150 nan 0.000 0.474 112 A N 4.093 127.016 122.820 0.171 0.000 2.371 112 A HA 0.698 5.018 4.320 -0.000 0.000 0.257 112 A C -2.235 175.346 177.584 -0.005 0.000 1.089 112 A CA -1.436 50.655 52.037 0.091 0.000 0.794 112 A CB -0.229 18.821 19.000 0.083 0.000 1.029 112 A HN 0.633 nan 8.150 nan 0.000 0.488 113 P HA 0.105 nan 4.420 nan 0.000 0.271 113 P C -0.518 176.748 177.300 -0.056 0.000 1.226 113 P CA 0.072 63.115 63.100 -0.095 0.000 0.765 113 P CB 0.642 32.074 31.700 -0.445 0.000 0.835 114 S N 2.264 117.975 115.700 0.018 0.000 2.510 114 S HA 0.202 4.672 4.470 -0.000 0.000 0.279 114 S C 0.604 175.051 174.600 -0.256 0.000 1.284 114 S CA -0.620 57.498 58.200 -0.138 0.000 1.059 114 S CB 0.295 63.471 63.200 -0.040 0.000 0.901 114 S HN 0.255 nan 8.310 nan 0.000 0.491 115 V N 4.127 123.800 119.914 -0.402 0.000 2.644 115 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 115 V C -0.589 175.142 176.094 -0.604 0.000 1.053 115 V CA -0.406 61.697 62.300 -0.329 0.000 0.987 115 V CB 0.495 32.172 31.823 -0.244 0.000 1.006 115 V HN 0.749 nan 8.190 nan 0.000 0.472 116 F N 3.659 123.539 119.950 -0.117 0.000 2.581 116 F HA 0.626 5.153 4.527 -0.000 0.000 0.311 116 F C -0.276 175.336 175.800 -0.313 0.000 1.113 116 F CA -0.489 57.362 58.000 -0.248 0.000 0.935 116 F CB 1.765 40.552 39.000 -0.356 0.000 1.232 116 F HN 0.296 nan 8.300 nan 0.000 0.445 117 I N 2.571 123.044 120.570 -0.160 0.000 2.603 117 I HA 0.624 4.794 4.170 -0.000 0.000 0.300 117 I C -1.667 174.344 176.117 -0.177 0.000 1.017 117 I CA -0.774 60.515 61.300 -0.019 0.000 1.098 117 I CB 1.492 39.602 38.000 0.183 0.000 1.279 117 I HN 0.461 nan 8.210 nan 0.000 0.437 118 F N 7.172 127.252 119.950 0.215 0.000 2.507 118 F HA 0.509 5.036 4.527 -0.000 0.000 0.328 118 F C -2.093 173.690 175.800 -0.028 0.000 1.136 118 F CA -2.153 55.885 58.000 0.062 0.000 0.930 118 F CB 1.211 40.239 39.000 0.048 0.000 1.166 118 F HN 0.261 nan 8.300 nan 0.000 0.436 119 P HA 0.079 nan 4.420 nan 0.000 0.271 119 P C -2.587 174.582 177.300 -0.219 0.000 1.238 119 P CA -0.959 61.802 63.100 -0.565 0.000 0.794 119 P CB -0.184 30.871 31.700 -1.074 0.000 0.959 120 P HA 0.062 nan 4.420 nan 0.000 0.278 120 P C -0.122 177.068 177.300 -0.184 0.000 1.238 120 P CA -0.054 62.898 63.100 -0.246 0.000 0.794 120 P CB 0.329 31.778 31.700 -0.419 0.000 0.955 121 S N 0.738 116.354 115.700 -0.140 0.000 2.585 121 S HA 0.090 4.560 4.470 -0.000 0.000 0.273 121 S C 0.958 175.502 174.600 -0.093 0.000 1.339 121 S CA -0.511 57.628 58.200 -0.101 0.000 1.028 121 S CB 0.493 63.641 63.200 -0.087 0.000 0.906 121 S HN 0.413 nan 8.310 nan 0.000 0.528 122 D N 1.587 121.951 120.400 -0.059 0.000 2.123 122 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 122 D C 1.723 177.999 176.300 -0.040 0.000 0.992 122 D CA 1.703 55.680 54.000 -0.038 0.000 0.833 122 D CB -0.106 40.682 40.800 -0.020 0.000 0.954 122 D HN 0.765 nan 8.370 nan 0.000 0.455 123 E N 0.901 121.075 120.200 -0.043 0.000 2.070 123 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 123 E C 2.155 178.725 176.600 -0.050 0.000 1.004 123 E CA 0.951 57.327 56.400 -0.041 0.000 0.805 123 E CB -0.154 29.521 29.700 -0.042 0.000 0.744 123 E HN 0.307 nan 8.360 nan 0.000 0.451 124 Q N 0.301 120.060 119.800 -0.068 0.000 2.050 124 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 124 Q C 1.929 177.882 176.000 -0.077 0.000 0.980 124 Q CA 0.901 56.657 55.803 -0.078 0.000 0.840 124 Q CB 0.026 28.701 28.738 -0.106 0.000 0.898 124 Q HN 0.198 nan 8.270 nan 0.000 0.424 125 L N 1.251 122.423 121.223 -0.085 0.000 2.450 125 L HA -0.139 4.201 4.340 -0.000 0.000 0.224 125 L C 1.757 178.609 176.870 -0.029 0.000 1.149 125 L CA 1.592 56.393 54.840 -0.066 0.000 0.816 125 L CB -0.453 41.574 42.059 -0.054 0.000 0.932 125 L HN 0.189 nan 8.230 nan 0.000 0.449 126 K N -1.128 119.256 120.400 -0.027 0.000 2.167 126 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 126 K C 2.042 178.633 176.600 -0.015 0.000 1.052 126 K CA 1.202 57.480 56.287 -0.014 0.000 0.956 126 K CB -0.058 32.433 32.500 -0.015 0.000 0.735 126 K HN 0.399 nan 8.250 nan 0.000 0.451 127 S N 0.149 115.835 115.700 -0.024 0.000 2.515 127 S HA 0.013 4.483 4.470 -0.000 0.000 0.231 127 S C 1.239 175.828 174.600 -0.018 0.000 0.987 127 S CA 0.540 58.727 58.200 -0.022 0.000 0.936 127 S CB -0.189 62.994 63.200 -0.029 0.000 0.766 127 S HN 0.407 nan 8.310 nan 0.000 0.528 128 G N 0.034 108.823 108.800 -0.018 0.000 2.248 128 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.252 128 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.252 128 G C -0.070 174.819 174.900 -0.019 0.000 1.085 128 G CA 0.047 45.142 45.100 -0.008 0.000 0.845 128 G HN 0.714 nan 8.290 nan 0.000 0.494 129 T N -0.581 113.945 114.554 -0.047 0.000 2.956 129 T HA 0.768 5.118 4.350 -0.000 0.000 0.312 129 T C -0.208 174.406 174.700 -0.142 0.000 1.151 129 T CA 0.319 62.377 62.100 -0.071 0.000 1.024 129 T CB 1.971 70.802 68.868 -0.062 0.000 1.140 129 T HN 1.611 nan 8.240 nan 0.000 0.473 130 A N 1.706 124.411 122.820 -0.191 0.000 2.304 130 A HA 0.752 5.072 4.320 -0.000 0.000 0.314 130 A C -0.172 177.252 177.584 -0.268 0.000 1.187 130 A CA -0.609 51.201 52.037 -0.378 0.000 0.810 130 A CB 1.065 19.648 19.000 -0.694 0.000 1.183 130 A HN 0.606 nan 8.150 nan 0.000 0.487 131 S N 1.805 117.361 115.700 -0.239 0.000 2.577 131 S HA 0.394 4.864 4.470 -0.000 0.000 0.294 131 S C -0.288 174.236 174.600 -0.125 0.000 1.161 131 S CA -0.367 57.735 58.200 -0.164 0.000 1.143 131 S CB 0.536 63.668 63.200 -0.113 0.000 0.991 131 S HN 0.599 nan 8.310 nan 0.000 0.475 132 V N 4.743 124.578 119.914 -0.132 0.000 2.455 132 V HA 0.391 4.511 4.120 -0.000 0.000 0.273 132 V C 0.487 176.661 176.094 0.135 0.000 1.045 132 V CA -0.490 61.830 62.300 0.034 0.000 0.976 132 V CB 0.755 32.602 31.823 0.040 0.000 0.993 132 V HN 0.592 nan 8.190 nan 0.000 0.475 133 V N 3.983 124.101 119.914 0.341 0.000 2.815 133 V HA 0.816 4.936 4.120 -0.000 0.000 0.314 133 V C -0.548 175.912 176.094 0.610 0.000 1.064 133 V CA -0.622 61.941 62.300 0.439 0.000 0.952 133 V CB 1.801 33.801 31.823 0.295 0.000 1.020 133 V HN 1.009 nan 8.190 nan 0.000 0.439 134 c N 6.521 125.452 118.600 0.553 0.000 2.431 134 c HA 0.658 5.228 4.570 -0.000 0.000 0.321 134 c C -0.889 173.376 174.090 0.292 0.000 1.202 134 c CA -0.661 55.874 56.329 0.343 0.000 1.398 134 c CB 0.665 43.242 42.510 0.111 0.000 2.047 134 c HN 1.159 nan 8.230 nan 0.000 0.465 135 L N 6.429 127.824 121.223 0.286 0.000 2.313 135 L HA 0.667 5.007 4.340 -0.000 0.000 0.283 135 L C -1.463 175.568 176.870 0.268 0.000 1.013 135 L CA -0.448 54.586 54.840 0.323 0.000 0.816 135 L CB 1.415 43.736 42.059 0.437 0.000 1.236 135 L HN 0.644 nan 8.230 nan 0.000 0.419 136 L N 5.151 126.512 121.223 0.231 0.000 2.296 136 L HA 0.462 4.802 4.340 -0.000 0.000 0.286 136 L C -0.139 176.965 176.870 0.390 0.000 1.023 136 L CA -0.071 54.864 54.840 0.158 0.000 0.812 136 L CB 1.364 43.365 42.059 -0.096 0.000 1.223 136 L HN 0.557 nan 8.230 nan 0.000 0.421 137 N N 1.395 120.327 118.700 0.388 0.000 2.335 137 N HA 0.359 5.099 4.740 -0.000 0.000 0.304 137 N C -0.714 175.011 175.510 0.359 0.000 1.135 137 N CA -0.651 52.627 53.050 0.379 0.000 0.817 137 N CB 1.055 39.793 38.487 0.418 0.000 1.294 137 N HN 0.519 nan 8.380 nan 0.000 0.497 138 N N 0.816 119.629 118.700 0.189 0.000 2.780 138 N HA -0.235 4.505 4.740 -0.000 0.000 0.296 138 N C -1.467 174.133 175.510 0.150 0.000 1.074 138 N CA 0.841 53.938 53.050 0.079 0.000 0.806 138 N CB -1.235 37.294 38.487 0.070 0.000 0.966 138 N HN 0.382 nan 8.380 nan 0.000 0.585 139 F N -0.648 119.341 119.950 0.066 0.000 2.588 139 F HA 0.787 5.313 4.527 -0.000 0.000 0.314 139 F C -0.845 175.079 175.800 0.207 0.000 1.069 139 F CA -1.458 56.548 58.000 0.010 0.000 0.931 139 F CB 1.342 40.166 39.000 -0.293 0.000 1.260 139 F HN 0.045 nan 8.300 nan 0.000 0.465 140 Y N 3.091 123.581 120.300 0.318 0.000 2.513 140 Y HA 0.580 5.130 4.550 -0.000 0.000 0.340 140 Y C -2.787 173.389 175.900 0.460 0.000 1.055 140 Y CA -2.438 55.870 58.100 0.346 0.000 1.020 140 Y CB 2.659 41.234 38.460 0.191 0.000 1.301 140 Y HN 0.543 nan 8.280 nan 0.000 0.453 141 P HA -0.006 nan 4.420 nan 0.000 0.272 141 P C 0.238 177.437 177.300 -0.168 0.000 1.248 141 P CA 0.179 62.836 63.100 -0.738 0.000 0.799 141 P CB 0.916 32.336 31.700 -0.466 0.000 0.997 142 R N 0.014 120.230 120.500 -0.474 0.000 2.120 142 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 142 R C 0.190 176.490 176.300 0.001 0.000 1.123 142 R CA 1.194 56.990 56.100 -0.506 0.000 0.975 142 R CB -0.340 29.402 30.300 -0.929 0.000 0.866 142 R HN 0.444 nan 8.270 nan 0.000 0.446 143 E N 0.723 120.911 120.200 -0.019 0.000 2.271 143 E HA 0.109 4.458 4.350 -0.000 0.000 0.255 143 E C -0.910 175.747 176.600 0.094 0.000 1.177 143 E CA 0.301 56.710 56.400 0.015 0.000 0.946 143 E CB 0.997 30.663 29.700 -0.058 0.000 1.009 143 E HN 0.346 nan 8.360 nan 0.000 0.451 144 A N 3.639 126.502 122.820 0.071 0.000 2.485 144 A HA 0.761 5.081 4.320 -0.000 0.000 0.292 144 A C -0.799 176.763 177.584 -0.037 0.000 1.147 144 A CA -0.856 51.176 52.037 -0.007 0.000 0.750 144 A CB 1.509 20.366 19.000 -0.237 0.000 1.331 144 A HN 0.362 nan 8.150 nan 0.000 0.419 145 K N 0.837 121.198 120.400 -0.065 0.000 2.545 145 K HA 0.583 4.902 4.320 -0.000 0.000 0.252 145 K C -2.003 174.547 176.600 -0.083 0.000 0.948 145 K CA -0.329 55.926 56.287 -0.053 0.000 0.827 145 K CB 1.725 34.197 32.500 -0.047 0.000 1.128 145 K HN 0.415 nan 8.250 nan 0.000 0.429 146 V N 5.128 125.000 119.914 -0.070 0.000 2.313 146 V HA 0.298 4.418 4.120 -0.000 0.000 0.278 146 V C -0.579 175.439 176.094 -0.126 0.000 1.017 146 V CA -0.652 61.570 62.300 -0.130 0.000 0.823 146 V CB 1.275 33.040 31.823 -0.097 0.000 1.010 146 V HN 0.757 nan 8.190 nan 0.000 0.443 147 Q N 3.428 123.124 119.800 -0.174 0.000 2.316 147 Q HA 0.406 4.746 4.340 -0.000 0.000 0.264 147 Q C -1.318 174.589 176.000 -0.155 0.000 0.987 147 Q CA -0.526 55.223 55.803 -0.090 0.000 0.852 147 Q CB 2.561 31.273 28.738 -0.043 0.000 1.287 147 Q HN 0.694 nan 8.270 nan 0.000 0.448 148 W N 2.118 123.421 121.300 0.004 0.000 2.316 148 W HA 0.360 5.020 4.660 -0.000 0.000 0.321 148 W C 0.070 176.573 176.519 -0.027 0.000 1.203 148 W CA -0.229 57.120 57.345 0.007 0.000 1.214 148 W CB 0.980 30.462 29.460 0.036 0.000 1.169 148 W HN 0.245 nan 8.180 nan 0.000 0.561 149 K N 2.387 122.911 120.400 0.207 0.000 2.601 149 K HA 0.434 4.754 4.320 -0.000 0.000 0.249 149 K C -1.582 175.009 176.600 -0.015 0.000 0.966 149 K CA -0.892 55.422 56.287 0.044 0.000 0.827 149 K CB 2.181 34.664 32.500 -0.028 0.000 1.178 149 K HN 0.280 nan 8.250 nan 0.000 0.437 150 V N 1.547 121.377 119.914 -0.140 0.000 2.443 150 V HA 0.421 4.541 4.120 -0.000 0.000 0.293 150 V C -0.802 175.067 176.094 -0.374 0.000 1.021 150 V CA -0.244 61.813 62.300 -0.406 0.000 0.848 150 V CB 1.263 32.759 31.823 -0.545 0.000 0.998 150 V HN 0.862 nan 8.190 nan 0.000 0.424 151 D N 4.106 124.308 120.400 -0.330 0.000 2.775 151 D HA -0.213 4.427 4.640 -0.000 0.000 0.235 151 D C 0.655 176.879 176.300 -0.128 0.000 1.120 151 D CA 1.515 55.399 54.000 -0.193 0.000 0.708 151 D CB -1.545 39.177 40.800 -0.129 0.000 1.084 151 D HN 1.143 nan 8.370 nan 0.000 0.434 152 N N -2.067 116.561 118.700 -0.120 0.000 2.678 152 N HA -0.266 4.474 4.740 -0.000 0.000 0.250 152 N C -0.292 175.178 175.510 -0.068 0.000 1.136 152 N CA 1.262 54.264 53.050 -0.082 0.000 0.757 152 N CB -0.368 38.081 38.487 -0.064 0.000 1.135 152 N HN 0.535 nan 8.380 nan 0.000 0.565 153 A N 0.388 123.158 122.820 -0.083 0.000 2.291 153 A HA 0.522 4.842 4.320 -0.000 0.000 0.311 153 A C 0.042 177.593 177.584 -0.055 0.000 1.224 153 A CA -0.538 51.461 52.037 -0.064 0.000 0.821 153 A CB 0.810 19.767 19.000 -0.072 0.000 1.172 153 A HN 0.222 nan 8.150 nan 0.000 0.494 154 L N 2.162 123.371 121.223 -0.024 0.000 2.461 154 L HA 0.197 4.537 4.340 -0.000 0.000 0.272 154 L C -0.350 176.533 176.870 0.021 0.000 1.197 154 L CA 0.624 55.468 54.840 0.008 0.000 0.836 154 L CB 0.868 42.929 42.059 0.004 0.000 1.105 154 L HN 0.710 nan 8.230 nan 0.000 0.477 155 Q N 2.619 122.458 119.800 0.065 0.000 2.248 155 Q HA 0.362 4.702 4.340 -0.000 0.000 0.263 155 Q C -0.901 175.135 176.000 0.060 0.000 1.007 155 Q CA -0.433 55.405 55.803 0.058 0.000 0.877 155 Q CB 1.997 30.784 28.738 0.081 0.000 1.315 155 Q HN 0.644 nan 8.270 nan 0.000 0.454 156 S N -0.412 115.311 115.700 0.038 0.000 2.561 156 S HA 0.531 5.001 4.470 -0.000 0.000 0.303 156 S C 0.064 174.681 174.600 0.028 0.000 1.110 156 S CA 0.086 58.308 58.200 0.035 0.000 1.034 156 S CB 0.781 63.995 63.200 0.024 0.000 1.010 156 S HN 0.839 nan 8.310 nan 0.000 0.482 157 G N 4.454 113.275 108.800 0.035 0.000 2.142 157 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.255 157 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.255 157 G C 0.183 175.089 174.900 0.011 0.000 0.803 157 G CA 0.775 45.892 45.100 0.027 0.000 1.195 157 G HN 1.084 nan 8.290 nan 0.000 0.366 158 N N -1.136 117.561 118.700 -0.005 0.000 2.381 158 N HA 0.238 4.978 4.740 -0.000 0.000 0.257 158 N C -0.130 175.332 175.510 -0.081 0.000 1.409 158 N CA 0.177 53.206 53.050 -0.035 0.000 0.836 158 N CB 0.277 38.740 38.487 -0.040 0.000 1.384 158 N HN 0.913 nan 8.380 nan 0.000 0.490 159 S N -0.724 114.950 115.700 -0.043 0.000 2.649 159 S HA 0.469 4.939 4.470 -0.000 0.000 0.274 159 S C -1.044 173.580 174.600 0.040 0.000 1.176 159 S CA -0.739 57.436 58.200 -0.042 0.000 0.988 159 S CB 1.942 65.113 63.200 -0.049 0.000 1.071 159 S HN 0.144 nan 8.310 nan 0.000 0.478 160 Q N 1.793 121.619 119.800 0.043 0.000 2.204 160 Q HA 0.615 4.955 4.340 -0.000 0.000 0.254 160 Q C -0.675 175.388 176.000 0.105 0.000 0.981 160 Q CA -0.942 54.901 55.803 0.067 0.000 0.897 160 Q CB 1.651 30.417 28.738 0.046 0.000 1.273 160 Q HN 0.759 nan 8.270 nan 0.000 0.464 161 E N 0.253 120.515 120.200 0.104 0.000 2.312 161 E HA 0.545 4.895 4.350 -0.000 0.000 0.267 161 E C -1.429 175.235 176.600 0.108 0.000 0.894 161 E CA -0.579 55.896 56.400 0.125 0.000 0.773 161 E CB 2.411 32.185 29.700 0.124 0.000 1.241 161 E HN 0.314 nan 8.360 nan 0.000 0.432 162 S N 1.199 116.972 115.700 0.121 0.000 2.547 162 S HA 0.494 4.964 4.470 -0.000 0.000 0.281 162 S C -1.504 173.175 174.600 0.131 0.000 1.118 162 S CA -0.591 57.675 58.200 0.109 0.000 0.947 162 S CB 1.501 64.758 63.200 0.095 0.000 1.053 162 S HN 0.228 nan 8.310 nan 0.000 0.482 163 V N 4.442 124.432 119.914 0.126 0.000 2.540 163 V HA 0.566 4.686 4.120 -0.000 0.000 0.302 163 V C 0.664 176.848 176.094 0.151 0.000 1.035 163 V CA -0.459 61.932 62.300 0.151 0.000 0.873 163 V CB 2.018 33.923 31.823 0.137 0.000 0.992 163 V HN 1.096 nan 8.190 nan 0.000 0.428 164 T N 2.552 117.192 114.554 0.144 0.000 2.748 164 T HA 0.303 4.653 4.350 -0.000 0.000 0.304 164 T C 0.164 174.962 174.700 0.163 0.000 1.041 164 T CA -0.515 61.657 62.100 0.119 0.000 1.033 164 T CB 0.738 69.646 68.868 0.065 0.000 0.995 164 T HN 0.559 nan 8.240 nan 0.000 0.536 165 E N 0.548 120.833 120.200 0.143 0.000 2.371 165 E HA 0.107 4.457 4.350 -0.000 0.000 0.257 165 E C 0.231 176.785 176.600 -0.077 0.000 1.134 165 E CA -0.324 56.193 56.400 0.196 0.000 0.919 165 E CB 0.603 30.513 29.700 0.350 0.000 1.025 165 E HN 0.760 nan 8.360 nan 0.000 0.438 166 Q N 1.518 121.095 119.800 -0.372 0.000 2.330 166 Q HA -0.076 4.264 4.340 -0.000 0.000 0.279 166 Q C 0.013 175.583 176.000 -0.717 0.000 1.024 166 Q CA 0.088 55.322 55.803 -0.947 0.000 0.900 166 Q CB 0.589 28.654 28.738 -1.123 0.000 1.221 166 Q HN 0.344 nan 8.270 nan 0.000 0.396 167 D N 1.187 121.269 120.400 -0.529 0.000 2.364 167 D HA -0.065 4.574 4.640 -0.000 0.000 0.236 167 D C -0.006 176.091 176.300 -0.339 0.000 1.221 167 D CA 0.383 54.192 54.000 -0.319 0.000 0.891 167 D CB 1.293 41.952 40.800 -0.234 0.000 1.190 167 D HN 0.615 nan 8.370 nan 0.000 0.449 168 S N 0.623 116.218 115.700 -0.175 0.000 2.520 168 S HA 0.046 4.516 4.470 -0.000 0.000 0.219 168 S C 1.258 175.811 174.600 -0.078 0.000 1.028 168 S CA -0.048 58.086 58.200 -0.109 0.000 0.921 168 S CB 0.247 63.455 63.200 0.013 0.000 0.844 168 S HN 0.261 nan 8.310 nan 0.000 0.495 169 K N 2.291 122.644 120.400 -0.079 0.000 2.019 169 K HA 0.087 4.407 4.320 -0.000 0.000 0.209 169 K C 0.185 176.735 176.600 -0.083 0.000 1.032 169 K CA 1.544 57.793 56.287 -0.063 0.000 0.947 169 K CB -0.820 31.653 32.500 -0.045 0.000 0.757 169 K HN 0.551 nan 8.250 nan 0.000 0.444 170 D N 0.040 120.383 120.400 -0.096 0.000 3.139 170 D HA 0.102 4.742 4.640 -0.000 0.000 0.268 170 D C -0.602 175.603 176.300 -0.158 0.000 1.322 170 D CA -0.168 53.770 54.000 -0.104 0.000 0.940 170 D CB 0.165 40.925 40.800 -0.066 0.000 1.050 170 D HN -0.162 nan 8.370 nan 0.000 0.503 171 S N 0.128 115.698 115.700 -0.217 0.000 3.243 171 S HA -0.223 4.247 4.470 -0.000 0.000 0.266 171 S C 0.825 175.244 174.600 -0.301 0.000 0.540 171 S CA 1.115 59.131 58.200 -0.307 0.000 1.320 171 S CB -1.810 61.212 63.200 -0.296 0.000 0.710 171 S HN 0.786 nan 8.310 nan 0.000 0.316 172 T N -2.081 112.297 114.554 -0.293 0.000 2.922 172 T HA 0.741 5.090 4.350 -0.000 0.000 0.281 172 T C -0.359 174.003 174.700 -0.563 0.000 1.005 172 T CA -0.832 61.136 62.100 -0.220 0.000 0.982 172 T CB 0.903 69.710 68.868 -0.102 0.000 1.158 172 T HN 0.138 nan 8.240 nan 0.000 0.566 173 Y N -0.889 119.160 120.300 -0.418 0.000 2.621 173 Y HA 0.708 5.258 4.550 -0.000 0.000 0.334 173 Y C 0.506 176.036 175.900 -0.618 0.000 1.074 173 Y CA -0.895 56.886 58.100 -0.530 0.000 1.149 173 Y CB 2.479 40.543 38.460 -0.659 0.000 1.302 173 Y HN 0.763 nan 8.280 nan 0.000 0.501 174 S N 1.654 117.290 115.700 -0.107 0.000 2.599 174 S HA 0.702 5.171 4.470 -0.000 0.000 0.287 174 S C -2.148 172.603 174.600 0.251 0.000 1.105 174 S CA -0.642 57.620 58.200 0.104 0.000 0.899 174 S CB 1.998 65.269 63.200 0.120 0.000 1.100 174 S HN 0.462 nan 8.310 nan 0.000 0.482 175 L N 2.954 124.407 121.223 0.382 0.000 2.464 175 L HA 0.724 5.064 4.340 -0.000 0.000 0.266 175 L C -0.946 176.074 176.870 0.250 0.000 0.965 175 L CA -0.318 54.709 54.840 0.312 0.000 0.833 175 L CB 1.571 43.866 42.059 0.393 0.000 1.296 175 L HN 0.819 nan 8.230 nan 0.000 0.405 176 S N 2.661 118.485 115.700 0.208 0.000 2.454 176 S HA 0.709 5.179 4.470 -0.000 0.000 0.306 176 S C -0.454 174.277 174.600 0.220 0.000 1.100 176 S CA -0.510 57.821 58.200 0.218 0.000 1.087 176 S CB 1.650 64.962 63.200 0.187 0.000 1.019 176 S HN 0.748 nan 8.310 nan 0.000 0.480 177 S N 2.275 118.146 115.700 0.285 0.000 2.449 177 S HA 0.656 5.126 4.470 -0.000 0.000 0.310 177 S C -0.743 174.107 174.600 0.416 0.000 1.096 177 S CA -0.521 57.893 58.200 0.358 0.000 1.095 177 S CB 0.633 64.117 63.200 0.474 0.000 1.007 177 S HN 0.833 nan 8.310 nan 0.000 0.474 178 T N 5.332 120.018 114.554 0.220 0.000 2.809 178 T HA 0.390 4.740 4.350 -0.000 0.000 0.296 178 T C -0.544 174.060 174.700 -0.160 0.000 1.015 178 T CA -0.505 61.636 62.100 0.069 0.000 0.954 178 T CB 0.867 69.759 68.868 0.040 0.000 0.950 178 T HN 0.520 nan 8.240 nan 0.000 0.450 179 L N 4.351 125.278 121.223 -0.494 0.000 2.290 179 L HA 0.532 4.871 4.340 -0.000 0.000 0.284 179 L C -0.092 176.578 176.870 -0.335 0.000 1.078 179 L CA 0.253 54.690 54.840 -0.672 0.000 0.815 179 L CB 0.706 41.942 42.059 -1.371 0.000 1.162 179 L HN 0.738 nan 8.230 nan 0.000 0.435 180 T N 5.239 119.667 114.554 -0.209 0.000 2.912 180 T HA 0.658 5.008 4.350 -0.000 0.000 0.326 180 T C -0.501 174.157 174.700 -0.069 0.000 1.080 180 T CA -0.513 61.514 62.100 -0.123 0.000 1.000 180 T CB 0.333 69.149 68.868 -0.086 0.000 1.008 180 T HN 0.350 nan 8.240 nan 0.000 0.473 181 L N 1.467 122.663 121.223 -0.045 0.000 2.323 181 L HA 0.757 5.096 4.340 -0.000 0.000 0.265 181 L C 0.669 177.557 176.870 0.029 0.000 1.012 181 L CA -1.144 53.714 54.840 0.029 0.000 0.820 181 L CB 1.576 43.716 42.059 0.136 0.000 1.334 181 L HN 0.656 nan 8.230 nan 0.000 0.427 182 S N -0.505 115.230 115.700 0.059 0.000 2.576 182 S HA 0.148 4.618 4.470 -0.000 0.000 0.276 182 S C 0.926 175.587 174.600 0.102 0.000 1.339 182 S CA -0.467 57.765 58.200 0.054 0.000 1.039 182 S CB 0.914 64.145 63.200 0.053 0.000 0.902 182 S HN 0.786 nan 8.310 nan 0.000 0.516 183 K N 1.534 121.980 120.400 0.076 0.000 2.113 183 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 183 K C 2.088 178.787 176.600 0.164 0.000 1.047 183 K CA 1.507 57.870 56.287 0.128 0.000 0.928 183 K CB -0.838 31.703 32.500 0.069 0.000 0.716 183 K HN 0.796 nan 8.250 nan 0.000 0.446 184 A N 1.666 124.548 122.820 0.104 0.000 1.877 184 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 184 A C 1.693 179.330 177.584 0.089 0.000 1.186 184 A CA 1.981 54.066 52.037 0.079 0.000 0.620 184 A CB -0.581 18.449 19.000 0.050 0.000 0.822 184 A HN 0.418 nan 8.150 nan 0.000 0.443 185 D N -1.861 118.614 120.400 0.125 0.000 2.178 185 D HA -0.124 4.515 4.640 -0.000 0.000 0.202 185 D C 1.612 178.071 176.300 0.265 0.000 0.974 185 D CA 1.287 55.387 54.000 0.167 0.000 0.841 185 D CB -0.390 40.535 40.800 0.207 0.000 0.953 185 D HN 0.604 nan 8.370 nan 0.000 0.478 186 Y N 1.840 122.241 120.300 0.167 0.000 2.163 186 Y HA -0.129 4.420 4.550 -0.000 0.000 0.288 186 Y C 1.836 177.882 175.900 0.244 0.000 1.136 186 Y CA 1.561 59.801 58.100 0.233 0.000 1.147 186 Y CB -0.078 38.440 38.460 0.096 0.000 0.987 186 Y HN -0.064 nan 8.280 nan 0.000 0.509 187 E N -0.179 120.049 120.200 0.048 0.000 2.478 187 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 187 E C 1.819 178.357 176.600 -0.103 0.000 1.046 187 E CA 0.452 56.817 56.400 -0.058 0.000 0.870 187 E CB 0.003 29.733 29.700 0.049 0.000 0.818 187 E HN 0.515 nan 8.360 nan 0.000 0.527 188 K N -0.056 120.245 120.400 -0.165 0.000 2.217 188 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 188 K C 0.343 176.670 176.600 -0.455 0.000 1.051 188 K CA 0.768 56.848 56.287 -0.346 0.000 0.952 188 K CB 0.063 32.245 32.500 -0.529 0.000 0.736 188 K HN 0.237 nan 8.250 nan 0.000 0.453 189 H N -0.869 118.156 119.070 -0.074 0.000 2.595 189 H HA 0.180 4.735 4.556 -0.000 0.000 0.346 189 H C 0.429 175.664 175.328 -0.154 0.000 1.181 189 H CA -0.753 55.206 56.048 -0.148 0.000 1.242 189 H CB 1.551 31.161 29.762 -0.254 0.000 1.652 189 H HN -0.162 nan 8.280 nan 0.000 0.548 190 K N 0.002 120.359 120.400 -0.072 0.000 2.380 190 K HA 0.246 4.565 4.320 -0.000 0.000 0.200 190 K C -0.446 176.074 176.600 -0.132 0.000 1.201 190 K CA 0.094 56.352 56.287 -0.049 0.000 0.916 190 K CB 0.831 33.314 32.500 -0.028 0.000 1.187 190 K HN 0.122 nan 8.250 nan 0.000 0.498 191 V N 2.967 122.694 119.914 -0.312 0.000 2.328 191 V HA 0.300 4.420 4.120 -0.000 0.000 0.278 191 V C -1.446 174.316 176.094 -0.553 0.000 1.021 191 V CA -0.705 61.408 62.300 -0.310 0.000 0.838 191 V CB 0.278 31.986 31.823 -0.192 0.000 0.999 191 V HN 0.121 nan 8.190 nan 0.000 0.447 192 Y N 3.224 123.235 120.300 -0.481 0.000 2.334 192 Y HA 0.744 5.294 4.550 -0.000 0.000 0.336 192 Y C 0.405 176.150 175.900 -0.258 0.000 0.960 192 Y CA -0.589 57.289 58.100 -0.369 0.000 1.164 192 Y CB 1.815 39.960 38.460 -0.524 0.000 1.155 192 Y HN 0.669 nan 8.280 nan 0.000 0.478 193 A N 2.000 124.834 122.820 0.022 0.000 2.355 193 A HA 0.562 4.882 4.320 -0.000 0.000 0.317 193 A C -1.168 176.317 177.584 -0.164 0.000 1.094 193 A CA -0.713 51.297 52.037 -0.045 0.000 0.764 193 A CB 0.866 19.814 19.000 -0.087 0.000 1.230 193 A HN 0.871 nan 8.150 nan 0.000 0.448 194 c N 2.401 120.792 118.600 -0.349 0.000 2.256 194 c HA 0.503 5.073 4.570 -0.000 0.000 0.333 194 c C 0.373 174.228 174.090 -0.392 0.000 1.183 194 c CA -0.246 55.694 56.329 -0.649 0.000 1.692 194 c CB -1.159 41.010 42.510 -0.567 0.000 2.274 194 c HN 0.857 nan 8.230 nan 0.000 0.509 195 E N 4.672 124.650 120.200 -0.370 0.000 2.055 195 E HA 0.467 4.816 4.350 -0.000 0.000 0.274 195 E C -0.892 175.580 176.600 -0.214 0.000 0.949 195 E CA -0.258 56.002 56.400 -0.233 0.000 0.775 195 E CB 0.828 30.429 29.700 -0.165 0.000 1.097 195 E HN 0.644 nan 8.360 nan 0.000 0.404 196 V N 3.672 123.471 119.914 -0.191 0.000 2.472 196 V HA 0.399 4.519 4.120 -0.000 0.000 0.290 196 V C 0.135 176.153 176.094 -0.126 0.000 1.037 196 V CA -0.558 61.638 62.300 -0.173 0.000 0.908 196 V CB 1.864 33.568 31.823 -0.198 0.000 0.985 196 V HN 0.642 nan 8.190 nan 0.000 0.454 197 T N 3.297 117.787 114.554 -0.108 0.000 2.965 197 T HA 0.465 4.815 4.350 -0.000 0.000 0.306 197 T C -1.118 173.560 174.700 -0.036 0.000 0.991 197 T CA -0.347 61.711 62.100 -0.070 0.000 1.001 197 T CB 0.525 69.353 68.868 -0.068 0.000 0.984 197 T HN 0.911 nan 8.240 nan 0.000 0.446 198 H N 1.306 120.291 119.070 -0.140 0.000 2.771 198 H HA 0.469 5.025 4.556 -0.000 0.000 0.367 198 H C 1.222 176.507 175.328 -0.072 0.000 1.172 198 H CA -0.514 55.456 56.048 -0.130 0.000 1.186 198 H CB 1.615 31.258 29.762 -0.198 0.000 1.790 198 H HN 0.422 nan 8.280 nan 0.000 0.556 199 Q N 1.832 121.234 119.800 -0.663 0.000 2.045 199 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 199 Q C 1.497 177.389 176.000 -0.180 0.000 0.991 199 Q CA 2.026 57.578 55.803 -0.418 0.000 0.851 199 Q CB -0.608 27.826 28.738 -0.507 0.000 0.911 199 Q HN 0.950 nan 8.270 nan 0.000 0.418 200 G N 0.126 108.899 108.800 -0.046 0.000 2.776 200 G HA2 0.073 4.033 3.960 -0.000 0.000 0.209 200 G HA3 0.073 4.033 3.960 -0.000 0.000 0.209 200 G C 0.361 175.337 174.900 0.127 0.000 1.145 200 G CA -0.103 45.090 45.100 0.155 0.000 0.791 200 G HN 0.153 nan 8.290 nan 0.000 0.530 201 L N 1.487 122.761 121.223 0.086 0.000 2.280 201 L HA 0.179 4.519 4.340 -0.000 0.000 0.287 201 L C 1.625 178.491 176.870 -0.007 0.000 1.023 201 L CA -0.621 54.236 54.840 0.029 0.000 0.819 201 L CB 1.845 43.911 42.059 0.011 0.000 1.212 201 L HN 0.194 nan 8.230 nan 0.000 0.420 202 S N 0.799 116.495 115.700 -0.007 0.000 2.370 202 S HA -0.079 4.391 4.470 -0.000 0.000 0.226 202 S C 0.816 175.402 174.600 -0.024 0.000 1.033 202 S CA 0.561 58.752 58.200 -0.015 0.000 1.011 202 S CB -0.107 63.086 63.200 -0.012 0.000 0.852 202 S HN 0.569 nan 8.310 nan 0.000 0.457 203 S N 2.149 117.832 115.700 -0.027 0.000 2.568 203 S HA 0.587 5.057 4.470 -0.000 0.000 0.302 203 S C -2.981 171.592 174.600 -0.045 0.000 1.082 203 S CA -1.464 56.714 58.200 -0.035 0.000 1.009 203 S CB 1.449 64.627 63.200 -0.036 0.000 1.069 203 S HN 0.074 nan 8.310 nan 0.000 0.500 204 P HA 0.120 nan 4.420 nan 0.000 0.262 204 P C -0.937 176.318 177.300 -0.075 0.000 1.199 204 P CA -0.018 63.042 63.100 -0.067 0.000 0.763 204 P CB 0.168 31.828 31.700 -0.067 0.000 0.790 205 V N 4.608 124.468 119.914 -0.091 0.000 2.607 205 V HA 0.288 4.408 4.120 -0.000 0.000 0.289 205 V C 0.719 176.742 176.094 -0.119 0.000 1.053 205 V CA 0.319 62.558 62.300 -0.103 0.000 0.996 205 V CB 1.442 33.193 31.823 -0.120 0.000 0.995 205 V HN 0.478 nan 8.190 nan 0.000 0.476 206 T N 4.312 118.800 114.554 -0.111 0.000 2.841 206 T HA 0.525 4.874 4.350 -0.000 0.000 0.283 206 T C -0.647 173.985 174.700 -0.113 0.000 1.000 206 T CA -0.629 61.398 62.100 -0.121 0.000 0.977 206 T CB 1.495 70.304 68.868 -0.099 0.000 0.979 206 T HN 0.553 nan 8.240 nan 0.000 0.446 207 K N 1.551 121.874 120.400 -0.127 0.000 2.270 207 K HA 0.785 5.104 4.320 -0.000 0.000 0.255 207 K C -0.902 175.673 176.600 -0.042 0.000 0.936 207 K CA -0.502 55.731 56.287 -0.090 0.000 0.809 207 K CB 1.806 34.235 32.500 -0.119 0.000 1.131 207 K HN 0.556 nan 8.250 nan 0.000 0.427 208 S N 2.832 118.545 115.700 0.023 0.000 2.607 208 S HA 0.855 5.325 4.470 -0.000 0.000 0.273 208 S C -1.876 172.830 174.600 0.178 0.000 1.148 208 S CA -0.707 57.520 58.200 0.046 0.000 0.833 208 S CB 0.376 63.566 63.200 -0.017 0.000 1.130 208 S HN 0.481 nan 8.310 nan 0.000 0.470 209 F N 0.664 120.697 119.950 0.139 0.000 2.686 209 F HA 0.620 5.146 4.527 -0.000 0.000 0.311 209 F C -1.247 174.667 175.800 0.191 0.000 1.128 209 F CA -0.957 57.130 58.000 0.145 0.000 0.946 209 F CB 0.944 40.039 39.000 0.157 0.000 1.336 209 F HN 0.497 nan 8.300 nan 0.000 0.457 210 N N 1.803 120.727 118.700 0.374 0.000 2.408 210 N HA 0.384 5.124 4.740 -0.000 0.000 0.280 210 N C -0.980 174.841 175.510 0.518 0.000 1.002 210 N CA -0.744 52.474 53.050 0.280 0.000 0.907 210 N CB 1.967 40.560 38.487 0.175 0.000 1.161 210 N HN 0.766 nan 8.380 nan 0.000 0.488 211 R N 0.967 121.738 120.500 0.452 0.000 2.637 211 R HA 0.732 5.072 4.340 -0.000 0.000 0.269 211 R C 0.613 177.045 176.300 0.221 0.000 1.089 211 R CA -0.567 55.781 56.100 0.412 0.000 1.177 211 R CB 0.524 30.983 30.300 0.264 0.000 1.091 211 R HN 0.555 nan 8.270 nan 0.000 0.540 212 G N 0.032 108.941 108.800 0.181 0.000 2.368 212 G HA2 0.006 3.966 3.960 -0.000 0.000 0.269 212 G HA3 0.006 3.966 3.960 -0.000 0.000 0.269 212 G C -0.682 174.276 174.900 0.095 0.000 1.291 212 G CA -0.477 44.693 45.100 0.117 0.000 0.903 212 G HN 0.581 nan 8.290 nan 0.000 0.483 213 E N -1.040 119.202 120.200 0.071 0.000 2.207 213 E HA 0.253 4.603 4.350 -0.000 0.000 0.197 213 E C 1.374 178.002 176.600 0.047 0.000 0.914 213 E CA 0.584 57.017 56.400 0.054 0.000 0.914 213 E CB 0.429 30.155 29.700 0.043 0.000 0.893 213 E HN 1.611 nan 8.360 nan 0.000 0.479 214 C N 0.000 119.328 119.300 0.047 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.043 59.018 0.041 0.000 1.963 214 C CB 0.000 27.768 27.740 0.048 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568