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 2re3_1_B DATA FIRST_RESID 10 DATA SEQUENCE SADGLLASAR AIKSKGPAPV HLWNPPFNGD IDXRIARDGT WFYQGTPINR DATA SEQUENCE PAXVRLFSSI LKREEDRFYL VTPVEKVGIR VDDAPFVAVD VEVAGQGRKQ DATA SEQUENCE VLTFTTHVGD SAVAGEGNPI RXAQDPATGE PAPYVHVRAG LEALIDRKSF DATA SEQUENCE YRLXDLGEIE DGWFGLWSSG SFFPLXTVEE LERG 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.603 174.600 0.006 0.000 1.055 10 S CA 0.000 58.205 58.200 0.008 0.000 1.107 10 S CB 0.000 63.207 63.200 0.011 0.000 0.593 11 A N 0.853 123.679 122.820 0.010 0.000 2.594 11 A HA 0.610 4.933 4.320 0.003 0.000 0.292 11 A C -0.583 177.015 177.584 0.023 0.000 1.026 11 A CA 0.090 52.138 52.037 0.017 0.000 0.983 11 A CB 0.211 19.218 19.000 0.011 0.000 1.233 11 A HN 0.160 nan 8.150 nan 0.000 0.519 12 D N -0.140 120.276 120.400 0.028 0.000 2.408 12 D HA 0.560 5.202 4.640 0.003 0.000 0.243 12 D C 0.700 177.033 176.300 0.054 0.000 1.075 12 D CA 0.424 54.444 54.000 0.034 0.000 0.832 12 D CB 1.698 42.515 40.800 0.028 0.000 1.162 12 D HN 0.280 nan 8.370 nan 0.000 0.515 13 G N 1.239 110.074 108.800 0.059 0.000 2.531 13 G HA2 0.214 4.176 3.960 0.003 0.000 0.281 13 G HA3 0.214 4.176 3.960 0.003 0.000 0.281 13 G C 0.835 175.752 174.900 0.029 0.000 1.382 13 G CA -0.405 44.742 45.100 0.079 0.000 1.045 13 G HN 0.444 nan 8.290 nan 0.000 0.533 14 L N -0.795 120.369 121.223 -0.097 0.000 1.943 14 L HA -0.028 4.314 4.340 0.003 0.000 0.215 14 L C 2.707 179.585 176.870 0.013 0.000 1.074 14 L CA 1.665 56.361 54.840 -0.241 0.000 0.759 14 L CB -0.804 40.777 42.059 -0.796 0.000 0.888 14 L HN 0.342 nan 8.230 nan 0.000 0.433 15 L N -0.102 121.103 121.223 -0.030 0.000 2.042 15 L HA -0.162 4.180 4.340 0.003 0.000 0.210 15 L C 2.631 179.505 176.870 0.006 0.000 1.076 15 L CA 2.077 56.914 54.840 -0.005 0.000 0.749 15 L CB -1.663 40.386 42.059 -0.016 0.000 0.893 15 L HN 0.438 nan 8.230 nan 0.000 0.432 16 A N -1.906 120.925 122.820 0.018 0.000 1.897 16 A HA -0.142 4.180 4.320 0.003 0.000 0.215 16 A C 2.472 180.073 177.584 0.029 0.000 1.181 16 A CA 1.654 53.700 52.037 0.015 0.000 0.620 16 A CB -0.678 18.333 19.000 0.018 0.000 0.821 16 A HN 0.409 nan 8.150 nan 0.000 0.443 17 S N 0.139 115.885 115.700 0.076 0.000 2.370 17 S HA -0.129 4.343 4.470 0.003 0.000 0.226 17 S C 2.267 176.929 174.600 0.103 0.000 1.033 17 S CA 1.328 59.607 58.200 0.132 0.000 1.011 17 S CB -0.459 62.881 63.200 0.233 0.000 0.852 17 S HN 0.797 nan 8.310 nan 0.000 0.457 18 A N 1.666 124.509 122.820 0.038 0.000 1.930 18 A HA -0.065 4.257 4.320 0.003 0.000 0.217 18 A C 2.133 179.606 177.584 -0.185 0.000 1.175 18 A CA 1.118 52.986 52.037 -0.282 0.000 0.627 18 A CB -0.414 18.357 19.000 -0.381 0.000 0.815 18 A HN 0.392 nan 8.150 nan 0.000 0.443 19 R N -0.663 119.779 120.500 -0.096 0.000 2.148 19 R HA -0.021 4.321 4.340 0.003 0.000 0.227 19 R C 2.236 178.500 176.300 -0.060 0.000 1.103 19 R CA 0.956 57.011 56.100 -0.076 0.000 0.983 19 R CB -0.316 29.956 30.300 -0.048 0.000 0.874 19 R HN 0.514 nan 8.270 nan 0.000 0.451 20 A N 0.856 123.650 122.820 -0.043 0.000 2.067 20 A HA 0.046 4.368 4.320 0.003 0.000 0.217 20 A C 1.050 178.608 177.584 -0.043 0.000 1.156 20 A CA 0.446 52.464 52.037 -0.033 0.000 0.683 20 A CB 0.010 19.003 19.000 -0.012 0.000 0.808 20 A HN 0.089 nan 8.150 nan 0.000 0.455 21 I N 0.465 120.998 120.570 -0.062 0.000 2.365 21 I HA 0.302 4.474 4.170 0.003 0.000 0.291 21 I C -0.267 175.805 176.117 -0.074 0.000 1.004 21 I CA -0.487 60.776 61.300 -0.063 0.000 1.311 21 I CB 1.376 39.319 38.000 -0.095 0.000 1.401 21 I HN -0.086 nan 8.210 nan 0.000 0.491 22 K N 3.827 124.200 120.400 -0.044 0.000 2.318 22 K HA 0.714 5.036 4.320 0.003 0.000 0.249 22 K C -0.900 175.694 176.600 -0.011 0.000 0.942 22 K CA -0.746 55.517 56.287 -0.040 0.000 0.808 22 K CB 2.105 34.587 32.500 -0.031 0.000 1.189 22 K HN 0.631 nan 8.250 nan 0.000 0.428 23 S N 0.942 116.632 115.700 -0.015 0.000 2.535 23 S HA 0.460 4.932 4.470 0.003 0.000 0.272 23 S C -0.700 173.899 174.600 -0.002 0.000 1.149 23 S CA -0.762 57.445 58.200 0.011 0.000 0.888 23 S CB 1.150 64.362 63.200 0.021 0.000 1.110 23 S HN 0.528 nan 8.310 nan 0.000 0.463 24 K N 1.700 122.107 120.400 0.012 0.000 2.373 24 K HA 0.477 4.799 4.320 0.003 0.000 0.202 24 K C 0.674 177.276 176.600 0.002 0.000 1.025 24 K CA 0.208 56.496 56.287 0.002 0.000 1.115 24 K CB 0.879 33.383 32.500 0.008 0.000 0.858 24 K HN 0.911 nan 8.250 nan 0.000 0.525 25 G N 1.394 110.200 108.800 0.010 0.000 2.317 25 G HA2 0.090 4.052 3.960 0.003 0.000 0.293 25 G HA3 0.090 4.052 3.960 0.003 0.000 0.293 25 G C -3.211 171.706 174.900 0.029 0.000 1.287 25 G CA -1.067 44.038 45.100 0.010 0.000 0.850 25 G HN -0.240 nan 8.290 nan 0.000 0.515 26 P HA 0.501 nan 4.420 nan 0.000 0.271 26 P C 0.086 177.415 177.300 0.048 0.000 1.226 26 P CA 0.200 63.331 63.100 0.051 0.000 0.765 26 P CB 1.157 32.882 31.700 0.042 0.000 0.835 27 A N 5.881 128.743 122.820 0.071 0.000 2.371 27 A HA 0.391 4.713 4.320 0.003 0.000 0.257 27 A C -1.703 175.791 177.584 -0.150 0.000 1.089 27 A CA -1.246 50.816 52.037 0.042 0.000 0.794 27 A CB -0.688 18.439 19.000 0.211 0.000 1.029 27 A HN 0.445 nan 8.150 nan 0.000 0.488 28 P HA 0.070 nan 4.420 nan 0.000 0.231 28 P C 0.951 177.712 177.300 -0.899 0.000 1.756 28 P CA 0.053 62.878 63.100 -0.459 0.000 0.990 28 P CB -0.574 30.902 31.700 -0.374 0.000 1.973 29 V N -2.476 117.056 119.914 -0.636 0.000 2.867 29 V HA -0.193 3.929 4.120 0.003 0.000 0.260 29 V C 1.758 177.536 176.094 -0.527 0.000 1.099 29 V CA 1.252 63.181 62.300 -0.619 0.000 1.122 29 V CB -1.689 30.012 31.823 -0.203 0.000 0.708 29 V HN 0.358 nan 8.190 nan 0.000 0.490 30 H N -0.089 118.809 119.070 -0.286 0.000 2.556 30 H HA 0.264 4.822 4.556 0.004 0.000 0.268 30 H C 1.885 177.098 175.328 -0.191 0.000 0.996 30 H CA 0.949 56.898 56.048 -0.164 0.000 1.157 30 H CB 0.353 30.057 29.762 -0.097 0.000 1.355 30 H HN 0.445 nan 8.280 nan 0.000 0.597 31 L N -0.479 120.541 121.223 -0.339 0.000 2.492 31 L HA -0.007 4.335 4.340 0.003 0.000 0.223 31 L C 0.100 176.978 176.870 0.013 0.000 1.132 31 L CA 0.218 54.909 54.840 -0.248 0.000 0.850 31 L CB 0.152 41.972 42.059 -0.397 0.000 0.966 31 L HN 0.189 nan 8.230 nan 0.000 0.454 32 W N 0.378 121.683 121.300 0.008 0.000 2.532 32 W HA 0.368 5.030 4.660 0.004 0.000 0.321 32 W C -0.218 176.287 176.519 -0.024 0.000 1.037 32 W CA -1.140 56.202 57.345 -0.005 0.000 1.220 32 W CB 0.574 30.030 29.460 -0.006 0.000 1.361 32 W HN -0.068 nan 8.180 nan 0.000 0.468 33 N N 3.847 122.666 118.700 0.198 0.000 2.757 33 N HA 0.158 4.901 4.740 0.003 0.000 0.296 33 N C -2.385 173.164 175.510 0.065 0.000 1.874 33 N CA -0.799 52.306 53.050 0.091 0.000 0.885 33 N CB 1.078 39.600 38.487 0.058 0.000 1.242 33 N HN 0.175 nan 8.380 nan 0.000 0.488 34 P HA 0.336 nan 4.420 nan 0.000 0.274 34 P C -2.549 174.770 177.300 0.032 0.000 1.256 34 P CA -0.779 62.339 63.100 0.030 0.000 0.795 34 P CB 0.097 31.803 31.700 0.010 0.000 1.038 35 P HA 0.135 nan 4.420 nan 0.000 0.272 35 P C -0.681 176.673 177.300 0.091 0.000 1.230 35 P CA -0.219 62.916 63.100 0.058 0.000 0.788 35 P CB 0.331 32.056 31.700 0.043 0.000 0.949 36 F N 2.306 122.239 119.950 -0.027 0.000 2.445 36 F HA 0.214 4.744 4.527 0.004 0.000 0.359 36 F C 0.460 176.271 175.800 0.019 0.000 1.101 36 F CA -0.254 57.739 58.000 -0.010 0.000 1.177 36 F CB 0.041 39.033 39.000 -0.014 0.000 1.110 36 F HN 0.155 nan 8.300 nan 0.000 0.522 37 N N 4.249 122.630 118.700 -0.531 0.000 2.321 37 N HA 0.440 5.182 4.740 0.003 0.000 0.242 37 N C -0.138 175.017 175.510 -0.592 0.000 1.141 37 N CA 0.289 53.093 53.050 -0.409 0.000 0.864 37 N CB 0.758 39.120 38.487 -0.208 0.000 1.100 37 N HN 0.939 nan 8.380 nan 0.000 0.510 38 G N -0.079 107.924 108.800 -1.329 0.000 2.541 38 G HA2 -0.164 3.798 3.960 0.003 0.000 0.686 38 G HA3 -0.164 3.798 3.960 0.003 0.000 0.686 38 G C -1.794 172.809 174.900 -0.495 0.000 1.286 38 G CA -1.018 43.649 45.100 -0.723 0.000 0.894 38 G HN 0.072 nan 8.290 nan 0.000 0.575 39 D N 0.286 120.671 120.400 -0.025 0.000 2.255 39 D HA 0.542 5.185 4.640 0.003 0.000 0.249 39 D C 1.172 177.464 176.300 -0.013 0.000 1.078 39 D CA 0.296 54.327 54.000 0.051 0.000 0.896 39 D CB 1.480 42.347 40.800 0.111 0.000 1.194 39 D HN 0.747 nan 8.370 nan 0.000 0.429 40 I N -1.600 118.964 120.570 -0.011 0.000 2.793 40 I HA 0.466 4.638 4.170 0.003 0.000 0.313 40 I C 0.309 176.421 176.117 -0.008 0.000 0.998 40 I CA -0.850 60.454 61.300 0.006 0.000 1.140 40 I CB 1.495 39.520 38.000 0.041 0.000 1.327 40 I HN 0.025 nan 8.210 nan 0.000 0.491 44 I N 4.721 125.024 120.570 -0.446 0.000 2.291 44 I HA 0.319 4.491 4.170 0.003 0.000 0.292 44 I C 1.014 177.015 176.117 -0.192 0.000 1.064 44 I CA -0.415 60.609 61.300 -0.459 0.000 1.269 44 I CB 1.224 38.833 38.000 -0.652 0.000 1.418 44 I HN 0.700 nan 8.210 nan 0.000 0.485 45 A N 6.638 129.458 122.820 0.001 0.000 2.310 45 A HA 0.214 4.536 4.320 0.003 0.000 0.260 45 A C 1.555 179.118 177.584 -0.034 0.000 1.112 45 A CA -0.153 51.876 52.037 -0.014 0.000 0.804 45 A CB 0.282 19.343 19.000 0.102 0.000 1.081 45 A HN 0.847 nan 8.150 nan 0.000 0.499 46 R N -0.470 120.004 120.500 -0.044 0.000 2.120 46 R HA -0.145 4.197 4.340 0.003 0.000 0.234 46 R C 0.926 177.194 176.300 -0.052 0.000 1.123 46 R CA 1.831 57.900 56.100 -0.051 0.000 0.975 46 R CB -0.154 30.118 30.300 -0.046 0.000 0.866 46 R HN 0.900 nan 8.270 nan 0.000 0.446 47 D N -1.420 118.968 120.400 -0.020 0.000 2.336 47 D HA 0.029 4.672 4.640 0.003 0.000 0.229 47 D C 1.037 177.285 176.300 -0.087 0.000 1.061 47 D CA 0.912 54.892 54.000 -0.033 0.000 0.875 47 D CB 0.264 41.075 40.800 0.019 0.000 0.904 47 D HN 0.398 nan 8.370 nan 0.000 0.525 48 G N -0.498 108.250 108.800 -0.087 0.000 2.217 48 G HA2 -0.267 3.695 3.960 0.003 0.000 0.246 48 G HA3 -0.267 3.695 3.960 0.003 0.000 0.246 48 G C 0.471 175.550 174.900 0.298 0.000 0.990 48 G CA 0.305 45.319 45.100 -0.143 0.000 0.627 48 G HN 0.481 nan 8.290 nan 0.000 0.522 49 T N 1.010 115.718 114.554 0.257 0.000 2.916 49 T HA 0.378 4.730 4.350 0.003 0.000 0.303 49 T C -0.195 174.770 174.700 0.441 0.000 1.025 49 T CA 0.370 62.650 62.100 0.299 0.000 1.142 49 T CB 0.795 69.749 68.868 0.143 0.000 0.947 49 T HN 0.276 nan 8.240 nan 0.000 0.544 50 W N 2.805 124.139 121.300 0.057 0.000 2.390 50 W HA 0.563 5.225 4.660 0.004 0.000 0.312 50 W C -0.827 175.705 176.519 0.022 0.000 1.123 50 W CA -1.079 56.329 57.345 0.105 0.000 1.202 50 W CB 0.297 29.806 29.460 0.082 0.000 1.251 50 W HN 0.471 nan 8.180 nan 0.000 0.511 51 F N 3.724 123.781 119.950 0.179 0.000 2.467 51 F HA 0.270 4.799 4.527 0.004 0.000 0.336 51 F C -0.562 175.338 175.800 0.167 0.000 1.123 51 F CA -1.331 56.752 58.000 0.139 0.000 0.964 51 F CB 1.046 40.074 39.000 0.046 0.000 1.136 51 F HN 0.153 nan 8.300 nan 0.000 0.447 52 Y N 3.290 123.699 120.300 0.182 0.000 2.335 52 Y HA 0.321 4.873 4.550 0.003 0.000 0.338 52 Y C 0.311 176.269 175.900 0.098 0.000 0.977 52 Y CA -1.131 57.035 58.100 0.111 0.000 1.114 52 Y CB 1.049 39.562 38.460 0.088 0.000 1.182 52 Y HN 0.762 nan 8.280 nan 0.000 0.463 53 Q N 4.404 123.970 119.800 -0.391 0.000 2.461 53 Q HA -0.273 4.069 4.340 0.003 0.000 0.273 53 Q C 1.078 177.040 176.000 -0.063 0.000 1.163 53 Q CA 1.156 56.774 55.803 -0.309 0.000 0.929 53 Q CB -1.694 26.783 28.738 -0.435 0.000 1.334 53 Q HN 1.382 nan 8.270 nan 0.000 0.499 54 G N -1.786 107.045 108.800 0.052 0.000 2.179 54 G HA2 -0.319 3.643 3.960 0.003 0.000 0.260 54 G HA3 -0.319 3.643 3.960 0.003 0.000 0.260 54 G C 0.141 175.223 174.900 0.303 0.000 0.977 54 G CA 0.421 45.610 45.100 0.149 0.000 0.641 54 G HN 0.359 nan 8.290 nan 0.000 0.533 55 T N 3.746 118.442 114.554 0.236 0.000 2.767 55 T HA 0.588 4.940 4.350 0.003 0.000 0.284 55 T C -2.139 172.574 174.700 0.022 0.000 0.973 55 T CA -0.929 61.265 62.100 0.155 0.000 0.996 55 T CB 2.675 71.611 68.868 0.113 0.000 0.927 55 T HN 0.176 nan 8.240 nan 0.000 0.456 56 P HA 0.273 nan 4.420 nan 0.000 0.272 56 P C -0.819 176.361 177.300 -0.200 0.000 1.223 56 P CA -0.483 62.238 63.100 -0.632 0.000 0.784 56 P CB 0.660 31.917 31.700 -0.740 0.000 0.923 57 I N 2.560 123.054 120.570 -0.126 0.000 2.495 57 I HA 0.191 4.363 4.170 0.003 0.000 0.277 57 I C -0.067 176.030 176.117 -0.033 0.000 1.045 57 I CA -0.663 60.624 61.300 -0.020 0.000 1.135 57 I CB -0.230 37.808 38.000 0.062 0.000 1.241 57 I HN 0.239 nan 8.210 nan 0.000 0.469 58 N N 7.011 125.685 118.700 -0.043 0.000 2.807 58 N HA 0.361 5.103 4.740 0.003 0.000 0.259 58 N C -0.260 175.228 175.510 -0.037 0.000 1.149 58 N CA -0.234 52.794 53.050 -0.036 0.000 1.042 58 N CB 0.377 38.846 38.487 -0.030 0.000 1.367 58 N HN 0.315 nan 8.380 nan 0.000 0.516 59 R N 1.795 122.264 120.500 -0.053 0.000 2.855 59 R HA 0.147 4.489 4.340 0.003 0.000 0.261 59 R C -2.078 174.160 176.300 -0.104 0.000 1.826 59 R CA -1.091 54.968 56.100 -0.067 0.000 1.435 59 R CB 1.111 31.374 30.300 -0.061 0.000 1.383 59 R HN 0.298 nan 8.270 nan 0.000 0.583 60 P HA -0.160 nan 4.420 nan 0.000 0.218 60 P C 0.535 177.742 177.300 -0.155 0.000 1.148 60 P CA 0.990 64.017 63.100 -0.121 0.000 0.822 60 P CB 0.291 31.942 31.700 -0.081 0.000 0.784 64 R N 0.116 120.430 120.500 -0.310 0.000 2.091 64 R HA -0.126 4.216 4.340 0.003 0.000 0.238 64 R C 2.157 178.367 176.300 -0.150 0.000 1.136 64 R CA 2.024 58.007 56.100 -0.195 0.000 0.959 64 R CB -0.245 29.959 30.300 -0.160 0.000 0.856 64 R HN 0.424 nan 8.270 nan 0.000 0.437 65 L N -0.081 121.006 121.223 -0.227 0.000 2.005 65 L HA -0.108 4.234 4.340 0.003 0.000 0.207 65 L C 1.792 178.564 176.870 -0.163 0.000 1.072 65 L CA 1.774 56.470 54.840 -0.241 0.000 0.744 65 L CB -0.535 41.284 42.059 -0.401 0.000 0.895 65 L HN -0.017 nan 8.230 nan 0.000 0.433 66 F N -0.441 119.437 119.950 -0.121 0.000 2.186 66 F HA -0.097 4.432 4.527 0.003 0.000 0.299 66 F C 2.691 178.577 175.800 0.144 0.000 1.090 66 F CA 1.307 59.310 58.000 0.006 0.000 1.307 66 F CB -1.196 37.790 39.000 -0.022 0.000 1.019 66 F HN 0.018 nan 8.300 nan 0.000 0.489 67 S N -0.296 115.546 115.700 0.237 0.000 2.402 67 S HA -0.214 4.258 4.470 0.003 0.000 0.233 67 S C 2.254 177.052 174.600 0.329 0.000 1.030 67 S CA 1.457 59.885 58.200 0.380 0.000 1.003 67 S CB -0.664 62.744 63.200 0.347 0.000 0.813 67 S HN 0.523 nan 8.310 nan 0.000 0.477 68 S N 1.730 117.552 115.700 0.204 0.000 2.481 68 S HA 0.001 4.473 4.470 0.003 0.000 0.231 68 S C 1.343 176.066 174.600 0.205 0.000 0.996 68 S CA 0.705 59.005 58.200 0.168 0.000 0.942 68 S CB -0.706 62.548 63.200 0.090 0.000 0.768 68 S HN 0.742 nan 8.310 nan 0.000 0.520 69 I N -1.660 119.064 120.570 0.257 0.000 3.877 69 I HA 0.485 4.657 4.170 0.003 0.000 0.332 69 I C -0.171 176.113 176.117 0.278 0.000 1.525 69 I CA -0.757 60.709 61.300 0.276 0.000 1.146 69 I CB 0.004 38.190 38.000 0.310 0.000 1.137 69 I HN 0.036 nan 8.210 nan 0.000 0.424 70 L N 2.571 123.967 121.223 0.288 0.000 2.456 70 L HA 0.270 4.612 4.340 0.003 0.000 0.272 70 L C 0.165 177.173 176.870 0.230 0.000 1.189 70 L CA 0.474 55.477 54.840 0.270 0.000 0.846 70 L CB 0.728 42.935 42.059 0.247 0.000 1.111 70 L HN 0.347 nan 8.230 nan 0.000 0.475 71 K N 3.831 124.374 120.400 0.237 0.000 2.513 71 K HA 0.409 4.731 4.320 0.003 0.000 0.251 71 K C -1.082 175.649 176.600 0.219 0.000 0.939 71 K CA -0.833 55.542 56.287 0.147 0.000 0.793 71 K CB 1.681 34.194 32.500 0.021 0.000 1.241 71 K HN 0.470 nan 8.250 nan 0.000 0.431 72 R N 3.030 123.629 120.500 0.166 0.000 2.346 72 R HA 0.247 4.589 4.340 0.003 0.000 0.311 72 R C -1.088 175.248 176.300 0.060 0.000 0.983 72 R CA -0.302 55.790 56.100 -0.012 0.000 0.880 72 R CB 1.114 31.373 30.300 -0.069 0.000 1.100 72 R HN 0.667 nan 8.270 nan 0.000 0.453 73 E N 3.878 124.092 120.200 0.024 0.000 2.244 73 E HA 0.146 4.498 4.350 0.003 0.000 0.260 73 E C -0.575 176.013 176.600 -0.021 0.000 0.884 73 E CA -0.549 55.883 56.400 0.053 0.000 0.777 73 E CB 1.900 31.651 29.700 0.084 0.000 1.197 73 E HN 0.752 nan 8.360 nan 0.000 0.416 74 E N 1.600 121.773 120.200 -0.045 0.000 3.211 74 E HA -0.268 4.084 4.350 0.003 0.000 0.393 74 E C -0.210 176.297 176.600 -0.154 0.000 1.515 74 E CA 1.620 57.974 56.400 -0.077 0.000 1.385 74 E CB -0.539 29.127 29.700 -0.056 0.000 1.616 74 E HN 0.540 nan 8.360 nan 0.000 0.489 75 D N 1.414 121.708 120.400 -0.177 0.000 2.462 75 D HA 0.183 4.825 4.640 0.003 0.000 0.221 75 D C -0.031 176.036 176.300 -0.388 0.000 1.173 75 D CA 0.228 54.079 54.000 -0.249 0.000 0.831 75 D CB 0.294 41.014 40.800 -0.133 0.000 1.001 75 D HN 0.101 nan 8.370 nan 0.000 0.499 76 R N -0.235 120.021 120.500 -0.407 0.000 2.782 76 R HA 0.632 4.974 4.340 0.003 0.000 0.258 76 R C -0.590 175.254 176.300 -0.759 0.000 1.055 76 R CA -0.590 55.236 56.100 -0.457 0.000 1.065 76 R CB 1.322 31.471 30.300 -0.252 0.000 1.172 76 R HN -0.197 nan 8.270 nan 0.000 0.510 77 F N 0.473 120.189 119.950 -0.391 0.000 2.540 77 F HA 0.461 4.990 4.527 0.003 0.000 0.317 77 F C -0.688 174.773 175.800 -0.565 0.000 1.104 77 F CA -0.693 57.126 58.000 -0.303 0.000 0.913 77 F CB 1.336 40.205 39.000 -0.218 0.000 1.170 77 F HN 0.312 nan 8.300 nan 0.000 0.450 78 Y N 1.541 121.955 120.300 0.190 0.000 2.634 78 Y HA 0.693 5.245 4.550 0.003 0.000 0.340 78 Y C -0.749 175.242 175.900 0.152 0.000 1.058 78 Y CA -1.331 56.862 58.100 0.154 0.000 1.081 78 Y CB 1.640 40.188 38.460 0.147 0.000 1.295 78 Y HN 0.270 nan 8.280 nan 0.000 0.487 79 L N 2.549 123.956 121.223 0.306 0.000 2.296 79 L HA 0.700 5.043 4.340 0.003 0.000 0.286 79 L C -1.195 175.830 176.870 0.258 0.000 1.023 79 L CA -0.918 54.084 54.840 0.270 0.000 0.812 79 L CB 1.230 43.426 42.059 0.228 0.000 1.223 79 L HN 0.300 nan 8.230 nan 0.000 0.421 80 V N 1.652 121.727 119.914 0.268 0.000 2.483 80 V HA 0.485 4.607 4.120 0.003 0.000 0.297 80 V C 0.251 176.542 176.094 0.329 0.000 1.027 80 V CA -0.531 61.926 62.300 0.262 0.000 0.855 80 V CB 1.994 33.967 31.823 0.251 0.000 0.995 80 V HN 0.892 nan 8.190 nan 0.000 0.424 81 T N 2.248 116.888 114.554 0.143 0.000 2.922 81 T HA 0.540 4.892 4.350 0.003 0.000 0.281 81 T C -2.135 172.311 174.700 -0.423 0.000 1.005 81 T CA -2.180 59.839 62.100 -0.135 0.000 0.982 81 T CB 2.161 70.942 68.868 -0.146 0.000 1.158 81 T HN 0.347 nan 8.240 nan 0.000 0.566 82 P HA 0.003 nan 4.420 nan 0.000 0.222 82 P C 1.512 178.599 177.300 -0.354 0.000 1.147 82 P CA 0.720 63.280 63.100 -0.901 0.000 0.790 82 P CB -0.219 30.905 31.700 -0.961 0.000 0.780 83 V N -4.277 115.484 119.914 -0.256 0.000 3.431 83 V HA 0.227 4.349 4.120 0.003 0.000 0.253 83 V C 0.827 176.873 176.094 -0.080 0.000 1.184 83 V CA 0.368 62.586 62.300 -0.137 0.000 1.104 83 V CB -0.409 31.343 31.823 -0.118 0.000 0.799 83 V HN -0.035 nan 8.190 nan 0.000 0.462 84 E N 0.568 120.728 120.200 -0.067 0.000 2.383 84 E HA 0.593 4.945 4.350 0.003 0.000 0.275 84 E C -1.326 175.281 176.600 0.012 0.000 0.918 84 E CA -0.862 55.520 56.400 -0.029 0.000 0.764 84 E CB 2.434 32.118 29.700 -0.027 0.000 1.252 84 E HN 0.355 nan 8.360 nan 0.000 0.449 85 K N 2.852 123.257 120.400 0.010 0.000 2.565 85 K HA 0.449 4.771 4.320 0.003 0.000 0.249 85 K C -1.631 174.971 176.600 0.005 0.000 0.958 85 K CA -0.714 55.608 56.287 0.060 0.000 0.806 85 K CB 1.576 34.111 32.500 0.057 0.000 1.194 85 K HN 0.302 nan 8.250 nan 0.000 0.434 86 V N 0.254 120.219 119.914 0.086 0.000 2.769 86 V HA 0.849 4.971 4.120 0.003 0.000 0.312 86 V C 0.137 176.388 176.094 0.262 0.000 1.061 86 V CA -0.707 61.599 62.300 0.009 0.000 0.931 86 V CB 1.650 33.450 31.823 -0.039 0.000 1.010 86 V HN 0.780 nan 8.190 nan 0.000 0.433 87 G N 3.105 112.064 108.800 0.265 0.000 2.372 87 G HA2 0.666 4.628 3.960 0.003 0.000 0.283 87 G HA3 0.666 4.628 3.960 0.003 0.000 0.283 87 G C -0.532 174.367 174.900 -0.003 0.000 1.177 87 G CA -0.451 44.763 45.100 0.190 0.000 0.842 87 G HN 1.439 nan 8.290 nan 0.000 0.503 88 I N -1.091 119.411 120.570 -0.114 0.000 2.892 88 I HA 0.806 4.978 4.170 0.003 0.000 0.306 88 I C -0.503 175.519 176.117 -0.159 0.000 1.078 88 I CA -1.642 59.574 61.300 -0.139 0.000 1.032 88 I CB 2.371 40.245 38.000 -0.209 0.000 1.229 88 I HN 0.245 nan 8.210 nan 0.000 0.435 89 R N 2.662 123.057 120.500 -0.174 0.000 2.297 89 R HA 0.696 5.038 4.340 0.003 0.000 0.308 89 R C -1.262 174.890 176.300 -0.246 0.000 1.029 89 R CA -0.405 55.599 56.100 -0.161 0.000 0.929 89 R CB 1.778 31.996 30.300 -0.137 0.000 1.046 89 R HN 0.565 nan 8.270 nan 0.000 0.461 90 V N 3.637 123.413 119.914 -0.229 0.000 2.444 90 V HA 0.122 4.244 4.120 0.003 0.000 0.294 90 V C -0.086 175.882 176.094 -0.211 0.000 1.022 90 V CA -0.582 61.507 62.300 -0.352 0.000 0.850 90 V CB 1.757 33.161 31.823 -0.698 0.000 0.992 90 V HN 0.775 nan 8.190 nan 0.000 0.426 91 D N 1.955 122.239 120.400 -0.193 0.000 2.144 91 D HA -0.061 4.581 4.640 0.003 0.000 0.200 91 D C 0.940 177.185 176.300 -0.092 0.000 0.978 91 D CA 1.525 55.448 54.000 -0.128 0.000 0.833 91 D CB 0.516 41.241 40.800 -0.125 0.000 0.961 91 D HN 0.733 nan 8.370 nan 0.000 0.470 92 D N -1.482 118.854 120.400 -0.107 0.000 2.736 92 D HA 0.309 4.951 4.640 0.003 0.000 0.146 92 D C -0.908 175.353 176.300 -0.066 0.000 1.409 92 D CA 0.166 54.144 54.000 -0.036 0.000 1.559 92 D CB 0.030 40.845 40.800 0.025 0.000 1.683 92 D HN -0.053 nan 8.370 nan 0.000 0.196 93 A N 0.584 123.383 122.820 -0.034 0.000 2.320 93 A HA 0.623 4.945 4.320 0.003 0.000 0.334 93 A C -2.005 175.416 177.584 -0.272 0.000 1.147 93 A CA -1.035 50.948 52.037 -0.089 0.000 0.820 93 A CB 1.518 20.608 19.000 0.150 0.000 1.218 93 A HN 0.283 nan 8.150 nan 0.000 0.482 94 P HA 0.027 nan 4.420 nan 0.000 0.226 94 P C -0.338 176.672 177.300 -0.484 0.000 1.153 94 P CA 1.121 63.812 63.100 -0.682 0.000 0.777 94 P CB 0.001 31.096 31.700 -1.009 0.000 0.794 95 F N -1.530 118.473 119.950 0.090 0.000 2.620 95 F HA 0.442 4.971 4.527 0.003 0.000 0.320 95 F C -0.016 175.822 175.800 0.064 0.000 1.069 95 F CA -1.521 56.611 58.000 0.220 0.000 0.953 95 F CB 1.452 40.568 39.000 0.194 0.000 1.322 95 F HN -0.493 nan 8.300 nan 0.000 0.479 96 V N 1.479 121.533 119.914 0.235 0.000 2.540 96 V HA 0.719 4.841 4.120 0.003 0.000 0.302 96 V C -0.427 175.751 176.094 0.140 0.000 1.035 96 V CA -1.127 61.197 62.300 0.040 0.000 0.873 96 V CB 1.552 33.271 31.823 -0.174 0.000 0.992 96 V HN 0.906 nan 8.190 nan 0.000 0.428 97 A N 3.981 126.852 122.820 0.086 0.000 2.347 97 A HA 0.523 4.846 4.320 0.003 0.000 0.287 97 A C 0.766 178.437 177.584 0.144 0.000 1.199 97 A CA 0.125 52.238 52.037 0.127 0.000 0.851 97 A CB 0.678 19.730 19.000 0.087 0.000 1.118 97 A HN 1.436 nan 8.150 nan 0.000 0.525 98 V N -0.714 119.291 119.914 0.151 0.000 3.644 98 V HA 0.296 4.418 4.120 0.003 0.000 0.267 98 V C 0.153 176.315 176.094 0.115 0.000 1.277 98 V CA 0.807 63.180 62.300 0.122 0.000 1.096 98 V CB -0.197 31.696 31.823 0.118 0.000 0.828 98 V HN 0.668 nan 8.190 nan 0.000 0.446 99 D N -0.902 119.577 120.400 0.131 0.000 2.661 99 D HA 0.620 5.262 4.640 0.003 0.000 0.228 99 D C -1.494 174.836 176.300 0.050 0.000 1.183 99 D CA -0.209 53.840 54.000 0.081 0.000 0.844 99 D CB 2.794 43.623 40.800 0.048 0.000 1.555 99 D HN 0.071 nan 8.370 nan 0.000 0.453 100 V N 2.017 121.892 119.914 -0.065 0.000 2.760 100 V HA 0.584 4.706 4.120 0.003 0.000 0.309 100 V C -1.475 174.493 176.094 -0.210 0.000 1.077 100 V CA -0.470 61.648 62.300 -0.304 0.000 0.910 100 V CB 1.929 33.419 31.823 -0.554 0.000 1.008 100 V HN 0.507 nan 8.190 nan 0.000 0.424 101 E N 4.026 124.092 120.200 -0.223 0.000 2.207 101 E HA 0.625 4.977 4.350 0.003 0.000 0.270 101 E C -1.269 175.248 176.600 -0.139 0.000 0.927 101 E CA -0.527 55.794 56.400 -0.131 0.000 0.799 101 E CB 2.446 32.097 29.700 -0.081 0.000 1.172 101 E HN 0.489 nan 8.360 nan 0.000 0.404 102 V N 0.971 120.836 119.914 -0.081 0.000 2.555 102 V HA 0.731 4.853 4.120 0.003 0.000 0.302 102 V C -0.314 175.764 176.094 -0.025 0.000 1.038 102 V CA -0.648 61.621 62.300 -0.052 0.000 0.887 102 V CB 1.614 33.419 31.823 -0.031 0.000 0.991 102 V HN 0.796 nan 8.190 nan 0.000 0.434 103 A N 3.153 125.966 122.820 -0.011 0.000 2.454 103 A HA 1.009 5.331 4.320 0.003 0.000 0.302 103 A C 0.179 177.768 177.584 0.007 0.000 1.079 103 A CA -0.082 51.954 52.037 -0.002 0.000 0.731 103 A CB 1.562 20.561 19.000 -0.001 0.000 1.299 103 A HN 2.223 nan 8.150 nan 0.000 0.413 104 G N 0.376 109.178 108.800 0.003 0.000 2.814 104 G HA2 0.120 4.082 3.960 0.003 0.000 0.677 104 G HA3 0.120 4.082 3.960 0.003 0.000 0.677 104 G C -0.848 174.051 174.900 -0.001 0.000 1.429 104 G CA -0.436 44.664 45.100 0.000 0.000 0.868 104 G HN 0.955 nan 8.290 nan 0.000 0.553 105 Q N 0.191 119.982 119.800 -0.016 0.000 2.297 105 Q HA 0.664 5.007 4.340 0.003 0.000 0.268 105 Q C 1.299 177.271 176.000 -0.047 0.000 1.045 105 Q CA 0.265 56.055 55.803 -0.021 0.000 0.861 105 Q CB 1.068 29.789 28.738 -0.028 0.000 1.344 105 Q HN 2.379 nan 8.270 nan 0.000 0.452 106 G N 1.963 110.739 108.800 -0.039 0.000 2.684 106 G HA2 -0.424 3.538 3.960 0.003 0.000 0.332 106 G HA3 -0.424 3.538 3.960 0.003 0.000 0.332 106 G C 0.700 175.481 174.900 -0.198 0.000 1.306 106 G CA 0.925 45.973 45.100 -0.088 0.000 1.002 106 G HN 0.663 nan 8.290 nan 0.000 0.545 107 R N 0.520 120.750 120.500 -0.450 0.000 2.276 107 R HA 0.089 4.431 4.340 0.003 0.000 0.203 107 R C 1.847 177.843 176.300 -0.506 0.000 1.017 107 R CA 1.199 56.726 56.100 -0.955 0.000 1.010 107 R CB -0.065 29.461 30.300 -1.289 0.000 0.900 107 R HN 0.405 nan 8.270 nan 0.000 0.469 108 K N 1.279 121.535 120.400 -0.240 0.000 2.446 108 K HA 0.011 4.333 4.320 0.003 0.000 0.203 108 K C 0.099 176.695 176.600 -0.006 0.000 1.027 108 K CA -0.148 56.082 56.287 -0.096 0.000 1.166 108 K CB 0.485 32.933 32.500 -0.085 0.000 0.869 108 K HN 0.237 nan 8.250 nan 0.000 0.504 109 Q N 0.009 119.827 119.800 0.029 0.000 2.354 109 Q HA 0.284 4.627 4.340 0.003 0.000 0.244 109 Q C -0.623 175.442 176.000 0.109 0.000 0.969 109 Q CA -0.493 55.350 55.803 0.067 0.000 0.885 109 Q CB 1.203 29.990 28.738 0.082 0.000 1.241 109 Q HN -0.167 nan 8.270 nan 0.000 0.461 110 V N 3.534 123.493 119.914 0.076 0.000 2.483 110 V HA 0.337 4.459 4.120 0.003 0.000 0.297 110 V C -0.451 175.664 176.094 0.036 0.000 1.027 110 V CA -0.751 61.597 62.300 0.081 0.000 0.855 110 V CB 1.467 33.328 31.823 0.063 0.000 0.995 110 V HN 0.729 nan 8.190 nan 0.000 0.424 111 L N 4.186 125.433 121.223 0.040 0.000 2.265 111 L HA 0.555 4.897 4.340 0.003 0.000 0.289 111 L C 0.123 176.936 176.870 -0.096 0.000 1.033 111 L CA -0.043 54.744 54.840 -0.088 0.000 0.814 111 L CB 1.552 43.567 42.059 -0.073 0.000 1.203 111 L HN 0.587 nan 8.230 nan 0.000 0.423 112 T N 3.307 117.750 114.554 -0.185 0.000 2.772 112 T HA 0.534 4.886 4.350 0.003 0.000 0.288 112 T C -0.382 174.192 174.700 -0.209 0.000 0.994 112 T CA -0.291 61.757 62.100 -0.087 0.000 0.951 112 T CB 0.481 69.327 68.868 -0.036 0.000 0.933 112 T HN 0.064 nan 8.240 nan 0.000 0.447 113 F N 1.517 121.469 119.950 0.005 0.000 2.403 113 F HA 0.570 5.099 4.527 0.003 0.000 0.326 113 F C 1.124 176.920 175.800 -0.008 0.000 1.081 113 F CA -0.769 57.233 58.000 0.004 0.000 1.041 113 F CB 1.411 40.414 39.000 0.005 0.000 1.234 113 F HN 0.302 nan 8.300 nan 0.000 0.503 114 T N 0.216 114.883 114.554 0.189 0.000 2.824 114 T HA 0.433 4.785 4.350 0.003 0.000 0.282 114 T C -0.116 174.645 174.700 0.102 0.000 0.993 114 T CA -0.937 61.220 62.100 0.094 0.000 0.967 114 T CB 1.300 70.200 68.868 0.052 0.000 0.960 114 T HN 0.703 nan 8.240 nan 0.000 0.441 115 T N -0.560 114.013 114.554 0.031 0.000 2.847 115 T HA 0.209 4.562 4.350 0.003 0.000 0.279 115 T C 1.557 176.318 174.700 0.102 0.000 0.984 115 T CA -0.619 61.516 62.100 0.058 0.000 0.988 115 T CB 0.574 69.367 68.868 -0.125 0.000 1.040 115 T HN 0.777 nan 8.240 nan 0.000 0.528 116 H N 0.499 119.600 119.070 0.052 0.000 2.491 116 H HA -0.026 4.532 4.556 0.003 0.000 0.290 116 H C 1.576 176.928 175.328 0.040 0.000 1.050 116 H CA 1.619 57.705 56.048 0.064 0.000 1.309 116 H CB -0.949 28.876 29.762 0.105 0.000 1.392 116 H HN 0.504 nan 8.280 nan 0.000 0.554 117 V N -2.859 116.828 119.914 -0.379 0.000 3.633 117 V HA 0.492 4.614 4.120 0.003 0.000 0.283 117 V C 1.609 177.592 176.094 -0.184 0.000 1.305 117 V CA 0.439 62.549 62.300 -0.317 0.000 1.153 117 V CB -0.246 31.403 31.823 -0.289 0.000 0.950 117 V HN 0.677 nan 8.190 nan 0.000 0.432 118 G N -0.045 108.676 108.800 -0.131 0.000 2.157 118 G HA2 -0.205 3.758 3.960 0.003 0.000 0.239 118 G HA3 -0.205 3.758 3.960 0.003 0.000 0.239 118 G C -0.241 174.599 174.900 -0.100 0.000 0.982 118 G CA 0.154 45.200 45.100 -0.089 0.000 0.650 118 G HN 0.598 nan 8.290 nan 0.000 0.527 119 D N 0.307 120.611 120.400 -0.161 0.000 2.329 119 D HA 0.564 5.206 4.640 0.003 0.000 0.246 119 D C 0.222 176.466 176.300 -0.093 0.000 1.111 119 D CA 0.375 54.282 54.000 -0.155 0.000 0.941 119 D CB 1.564 42.202 40.800 -0.271 0.000 1.169 119 D HN 0.108 nan 8.370 nan 0.000 0.441 120 S N -0.683 114.984 115.700 -0.055 0.000 2.501 120 S HA 0.708 5.180 4.470 0.003 0.000 0.301 120 S C -1.158 173.450 174.600 0.014 0.000 1.096 120 S CA -0.598 57.601 58.200 -0.002 0.000 1.063 120 S CB 0.944 64.146 63.200 0.004 0.000 1.042 120 S HN 0.474 nan 8.310 nan 0.000 0.494 121 A N 3.918 126.785 122.820 0.078 0.000 2.411 121 A HA 0.607 4.929 4.320 0.003 0.000 0.285 121 A C -0.974 176.714 177.584 0.173 0.000 1.129 121 A CA -0.547 51.548 52.037 0.096 0.000 0.736 121 A CB 1.005 20.041 19.000 0.059 0.000 1.186 121 A HN 0.675 nan 8.150 nan 0.000 0.445 122 V N 2.529 122.518 119.914 0.125 0.000 2.455 122 V HA 0.462 4.584 4.120 0.003 0.000 0.273 122 V C 1.046 177.228 176.094 0.147 0.000 1.045 122 V CA 0.085 62.463 62.300 0.130 0.000 0.976 122 V CB 0.711 32.587 31.823 0.089 0.000 0.993 122 V HN 1.085 nan 8.190 nan 0.000 0.475 123 A N 4.390 127.324 122.820 0.191 0.000 2.425 123 A HA 0.809 5.131 4.320 0.003 0.000 0.249 123 A C 0.728 178.388 177.584 0.126 0.000 1.084 123 A CA 0.636 52.742 52.037 0.115 0.000 0.781 123 A CB 0.387 19.491 19.000 0.174 0.000 1.019 123 A HN 1.452 nan 8.150 nan 0.000 0.490 124 G N 0.055 108.913 108.800 0.097 0.000 2.325 124 G HA2 0.289 4.251 3.960 0.003 0.000 0.295 124 G HA3 0.289 4.251 3.960 0.003 0.000 0.295 124 G C 0.340 175.447 174.900 0.346 0.000 1.274 124 G CA 0.166 45.447 45.100 0.301 0.000 0.857 124 G HN 0.618 nan 8.290 nan 0.000 0.499 125 E N -0.697 119.680 120.200 0.295 0.000 2.085 125 E HA -0.103 4.249 4.350 0.003 0.000 0.194 125 E C 2.325 178.977 176.600 0.088 0.000 0.994 125 E CA 1.864 58.385 56.400 0.201 0.000 0.801 125 E CB -0.462 29.303 29.700 0.109 0.000 0.743 125 E HN 0.575 nan 8.360 nan 0.000 0.453 126 G N -0.062 108.776 108.800 0.064 0.000 2.448 126 G HA2 -0.125 3.837 3.960 0.003 0.000 0.218 126 G HA3 -0.125 3.837 3.960 0.003 0.000 0.218 126 G C 0.698 175.584 174.900 -0.023 0.000 1.135 126 G CA 0.188 45.294 45.100 0.009 0.000 0.784 126 G HN 0.097 nan 8.290 nan 0.000 0.543 127 N N 1.030 119.751 118.700 0.036 0.000 2.790 127 N HA 0.271 5.013 4.740 0.003 0.000 0.256 127 N C -2.996 172.463 175.510 -0.085 0.000 1.409 127 N CA -0.976 52.125 53.050 0.085 0.000 0.799 127 N CB 2.335 40.910 38.487 0.148 0.000 1.170 127 N HN 0.179 nan 8.380 nan 0.000 0.507 128 P HA 0.263 nan 4.420 nan 0.000 0.274 128 P C 0.044 177.065 177.300 -0.465 0.000 1.237 128 P CA -0.243 62.627 63.100 -0.384 0.000 0.793 128 P CB 1.608 33.275 31.700 -0.055 0.000 0.977 129 I N 1.819 121.876 120.570 -0.855 0.000 2.359 129 I HA 0.403 4.575 4.170 0.003 0.000 0.294 129 I C 1.192 177.196 176.117 -0.190 0.000 0.987 129 I CA -0.571 60.450 61.300 -0.466 0.000 1.225 129 I CB 1.069 38.783 38.000 -0.477 0.000 1.366 129 I HN 0.398 nan 8.210 nan 0.000 0.466 133 Q N 0.034 119.871 119.800 0.062 0.000 2.249 133 Q HA 0.593 4.935 4.340 0.003 0.000 0.226 133 Q C -0.269 175.746 176.000 0.027 0.000 0.983 133 Q CA 0.219 56.040 55.803 0.030 0.000 0.930 133 Q CB 0.357 29.111 28.738 0.027 0.000 1.193 133 Q HN 1.108 nan 8.270 nan 0.000 0.508 134 D N 0.205 120.602 120.400 -0.004 0.000 2.277 134 D HA 0.312 4.954 4.640 0.003 0.000 0.249 134 D C -1.602 174.698 176.300 0.000 0.000 1.134 134 D CA -1.776 52.217 54.000 -0.011 0.000 0.863 134 D CB 1.460 42.235 40.800 -0.041 0.000 1.143 134 D HN 0.253 nan 8.370 nan 0.000 0.458 135 P HA -0.242 nan 4.420 nan 0.000 0.214 135 P C 0.714 178.009 177.300 -0.009 0.000 1.172 135 P CA 2.200 65.299 63.100 -0.002 0.000 0.925 135 P CB 0.042 31.739 31.700 -0.005 0.000 0.793 136 A N -1.268 121.543 122.820 -0.015 0.000 1.819 136 A HA -0.085 4.237 4.320 0.003 0.000 0.215 136 A C 2.604 180.181 177.584 -0.012 0.000 1.226 136 A CA 3.032 55.059 52.037 -0.016 0.000 0.608 136 A CB -1.997 16.991 19.000 -0.020 0.000 0.877 136 A HN 0.309 nan 8.150 nan 0.000 0.452 137 T N -2.122 112.424 114.554 -0.015 0.000 2.881 137 T HA 0.277 4.629 4.350 0.003 0.000 0.270 137 T C 2.242 176.938 174.700 -0.007 0.000 1.068 137 T CA 2.370 64.463 62.100 -0.011 0.000 1.131 137 T CB -0.839 68.020 68.868 -0.015 0.000 0.871 137 T HN 1.989 nan 8.240 nan 0.000 0.479 138 G N -0.170 108.626 108.800 -0.008 0.000 2.175 138 G HA2 0.050 4.012 3.960 0.003 0.000 0.265 138 G HA3 0.050 4.012 3.960 0.003 0.000 0.265 138 G C 0.191 175.087 174.900 -0.006 0.000 0.979 138 G CA 1.344 46.443 45.100 -0.002 0.000 0.663 138 G HN 1.408 nan 8.290 nan 0.000 0.533 139 E N 1.136 121.325 120.200 -0.018 0.000 2.360 139 E HA 0.554 4.906 4.350 0.003 0.000 0.269 139 E C -1.606 174.955 176.600 -0.066 0.000 1.022 139 E CA -1.092 55.290 56.400 -0.030 0.000 0.887 139 E CB -0.391 29.287 29.700 -0.036 0.000 0.990 139 E HN 0.319 nan 8.360 nan 0.000 0.426 140 P HA 0.211 nan 4.420 nan 0.000 0.261 140 P C -0.895 176.249 177.300 -0.260 0.000 1.173 140 P CA 0.669 63.701 63.100 -0.112 0.000 0.760 140 P CB 0.789 32.442 31.700 -0.077 0.000 0.783 141 A N 5.828 128.520 122.820 -0.213 0.000 2.285 141 A HA 0.636 4.958 4.320 0.003 0.000 0.310 141 A C -2.514 174.828 177.584 -0.403 0.000 1.266 141 A CA -1.603 50.220 52.037 -0.356 0.000 0.832 141 A CB 0.893 19.754 19.000 -0.232 0.000 1.163 141 A HN 0.302 nan 8.150 nan 0.000 0.499 142 P HA 0.639 nan 4.420 nan 0.000 0.293 142 P C -1.519 175.491 177.300 -0.484 0.000 1.291 142 P CA -0.375 62.519 63.100 -0.343 0.000 0.867 142 P CB 1.046 32.599 31.700 -0.245 0.000 1.074 143 Y N -0.215 120.005 120.300 -0.133 0.000 2.545 143 Y HA 0.568 5.120 4.550 0.003 0.000 0.348 143 Y C -0.127 175.642 175.900 -0.218 0.000 1.002 143 Y CA -1.028 56.983 58.100 -0.149 0.000 1.039 143 Y CB 2.458 40.863 38.460 -0.093 0.000 1.271 143 Y HN 0.140 nan 8.280 nan 0.000 0.467 144 V N 2.593 122.436 119.914 -0.117 0.000 2.735 144 V HA 0.355 4.477 4.120 0.003 0.000 0.310 144 V C -0.871 175.190 176.094 -0.055 0.000 1.061 144 V CA -0.575 61.587 62.300 -0.230 0.000 0.913 144 V CB 1.689 33.128 31.823 -0.639 0.000 1.005 144 V HN 0.903 nan 8.190 nan 0.000 0.428 145 H N 4.918 123.925 119.070 -0.106 0.000 2.767 145 H HA 0.306 4.865 4.556 0.004 0.000 0.316 145 H C -0.044 175.282 175.328 -0.004 0.000 1.059 145 H CA 0.479 56.514 56.048 -0.022 0.000 1.461 145 H CB 2.003 31.746 29.762 -0.031 0.000 1.475 145 H HN 0.530 nan 8.280 nan 0.000 0.531 146 V N 5.723 125.450 119.914 -0.311 0.000 2.521 146 V HA 0.077 4.199 4.120 0.003 0.000 0.239 146 V C 0.626 176.531 176.094 -0.315 0.000 1.053 146 V CA 1.322 63.494 62.300 -0.213 0.000 1.073 146 V CB -0.017 31.737 31.823 -0.115 0.000 0.746 146 V HN 0.855 nan 8.190 nan 0.000 0.476 147 R N -1.134 119.091 120.500 -0.459 0.000 2.664 147 R HA 0.617 4.959 4.340 0.003 0.000 0.260 147 R C -0.158 176.076 176.300 -0.109 0.000 1.062 147 R CA -0.215 55.740 56.100 -0.240 0.000 0.902 147 R CB 1.101 31.391 30.300 -0.017 0.000 1.258 147 R HN 0.613 nan 8.270 nan 0.000 0.465 148 A N 1.075 123.964 122.820 0.114 0.000 2.640 148 A HA -0.049 4.274 4.320 0.003 0.000 0.300 148 A C 1.372 179.076 177.584 0.200 0.000 1.499 148 A CA 1.865 53.992 52.037 0.149 0.000 0.759 148 A CB -2.175 16.928 19.000 0.172 0.000 1.048 148 A HN 2.540 nan 8.150 nan 0.000 0.450 149 G N -2.757 106.239 108.800 0.325 0.000 2.189 149 G HA2 -0.247 3.715 3.960 0.003 0.000 0.267 149 G HA3 -0.247 3.715 3.960 0.003 0.000 0.267 149 G C 0.131 175.146 174.900 0.192 0.000 0.975 149 G CA 0.573 45.831 45.100 0.263 0.000 0.644 149 G HN 1.517 nan 8.290 nan 0.000 0.537 150 L N 0.814 122.114 121.223 0.128 0.000 2.281 150 L HA 0.555 4.897 4.340 0.003 0.000 0.285 150 L C 0.637 177.586 176.870 0.132 0.000 1.074 150 L CA -0.389 54.568 54.840 0.194 0.000 0.817 150 L CB 0.934 43.164 42.059 0.286 0.000 1.168 150 L HN 0.201 nan 8.230 nan 0.000 0.434 151 E N 1.759 122.053 120.200 0.156 0.000 2.243 151 E HA 0.748 5.101 4.350 0.003 0.000 0.260 151 E C -0.820 175.931 176.600 0.251 0.000 0.985 151 E CA -0.987 55.509 56.400 0.159 0.000 0.858 151 E CB 2.188 31.954 29.700 0.111 0.000 1.210 151 E HN 0.644 nan 8.360 nan 0.000 0.411 152 A N 1.806 124.755 122.820 0.215 0.000 2.319 152 A HA 0.365 4.687 4.320 0.003 0.000 0.310 152 A C -0.969 176.684 177.584 0.115 0.000 1.152 152 A CA -0.660 51.497 52.037 0.201 0.000 0.783 152 A CB 0.514 19.586 19.000 0.119 0.000 1.184 152 A HN 0.464 nan 8.150 nan 0.000 0.474 153 L N 3.694 124.964 121.223 0.079 0.000 2.513 153 L HA 0.235 4.577 4.340 0.003 0.000 0.272 153 L C -0.098 176.645 176.870 -0.211 0.000 1.187 153 L CA 0.445 55.132 54.840 -0.255 0.000 0.895 153 L CB -0.189 41.729 42.059 -0.235 0.000 1.147 153 L HN 0.564 nan 8.230 nan 0.000 0.483 154 I N 5.564 125.962 120.570 -0.287 0.000 2.452 154 I HA 0.088 4.260 4.170 0.003 0.000 0.287 154 I C 0.350 176.408 176.117 -0.098 0.000 1.079 154 I CA -0.516 60.710 61.300 -0.123 0.000 1.387 154 I CB 0.366 38.332 38.000 -0.056 0.000 1.404 154 I HN 0.708 nan 8.210 nan 0.000 0.522 155 D N 6.291 126.685 120.400 -0.009 0.000 2.371 155 D HA -0.018 4.624 4.640 0.003 0.000 0.242 155 D C 1.020 177.329 176.300 0.016 0.000 1.218 155 D CA -0.311 53.681 54.000 -0.013 0.000 0.945 155 D CB 0.777 41.590 40.800 0.022 0.000 1.137 155 D HN 0.408 nan 8.370 nan 0.000 0.464 156 R N -0.049 120.454 120.500 0.005 0.000 2.096 156 R HA -0.130 4.212 4.340 0.003 0.000 0.235 156 R C 2.177 178.528 176.300 0.085 0.000 1.127 156 R CA 1.449 57.549 56.100 0.001 0.000 0.968 156 R CB -0.062 30.260 30.300 0.036 0.000 0.861 156 R HN 0.543 nan 8.270 nan 0.000 0.440 157 K N -0.299 120.189 120.400 0.147 0.000 2.002 157 K HA -0.102 4.220 4.320 0.003 0.000 0.209 157 K C 1.944 178.648 176.600 0.172 0.000 1.048 157 K CA 1.922 58.325 56.287 0.193 0.000 0.930 157 K CB -0.084 32.498 32.500 0.137 0.000 0.714 157 K HN 0.092 nan 8.250 nan 0.000 0.438 158 S N 0.648 116.437 115.700 0.148 0.000 2.383 158 S HA -0.149 4.323 4.470 0.003 0.000 0.229 158 S C 1.521 176.233 174.600 0.187 0.000 1.030 158 S CA 1.262 59.558 58.200 0.159 0.000 1.002 158 S CB -0.415 62.905 63.200 0.201 0.000 0.829 158 S HN 0.376 nan 8.310 nan 0.000 0.467 159 F N 1.350 121.297 119.950 -0.004 0.000 2.134 159 F HA -0.103 4.426 4.527 0.003 0.000 0.299 159 F C 1.869 177.649 175.800 -0.033 0.000 1.097 159 F CA 1.063 59.024 58.000 -0.065 0.000 1.264 159 F CB -0.582 38.281 39.000 -0.229 0.000 1.001 159 F HN 0.151 nan 8.300 nan 0.000 0.479 160 Y N 0.607 120.898 120.300 -0.014 0.000 2.224 160 Y HA -0.139 4.413 4.550 0.003 0.000 0.289 160 Y C 2.591 178.432 175.900 -0.099 0.000 1.146 160 Y CA 1.501 59.537 58.100 -0.107 0.000 1.182 160 Y CB -0.862 37.604 38.460 0.010 0.000 0.983 160 Y HN 0.016 nan 8.280 nan 0.000 0.524 161 R N -0.295 120.270 120.500 0.108 0.000 2.092 161 R HA -0.070 4.272 4.340 0.003 0.000 0.231 161 R C 0.882 177.191 176.300 0.014 0.000 1.119 161 R CA 0.484 56.617 56.100 0.056 0.000 0.970 161 R CB -0.581 29.748 30.300 0.048 0.000 0.864 161 R HN 0.227 nan 8.270 nan 0.000 0.440 165 L N 0.477 121.759 121.223 0.098 0.000 3.229 165 L HA 0.419 4.761 4.340 0.003 0.000 0.286 165 L C 1.240 178.170 176.870 0.100 0.000 1.239 165 L CA -0.235 54.659 54.840 0.091 0.000 1.035 165 L CB 1.309 43.404 42.059 0.059 0.000 1.408 165 L HN -0.090 nan 8.230 nan 0.000 0.593 166 G N 0.035 108.907 108.800 0.120 0.000 2.616 166 G HA2 0.419 4.381 3.960 0.003 0.000 0.268 166 G HA3 0.419 4.381 3.960 0.003 0.000 0.268 166 G C -0.880 174.056 174.900 0.061 0.000 1.213 166 G CA 0.168 45.215 45.100 -0.087 0.000 0.926 166 G HN 0.107 nan 8.290 nan 0.000 0.523 167 E N -1.583 118.589 120.200 -0.047 0.000 2.430 167 E HA 0.513 4.865 4.350 0.003 0.000 0.279 167 E C -1.292 175.454 176.600 0.244 0.000 1.003 167 E CA -0.708 55.827 56.400 0.225 0.000 0.801 167 E CB 1.582 31.539 29.700 0.427 0.000 1.313 167 E HN 0.323 nan 8.360 nan 0.000 0.459 168 I N 2.552 123.275 120.570 0.256 0.000 2.354 168 I HA 0.410 4.582 4.170 0.003 0.000 0.292 168 I C -0.573 175.564 176.117 0.033 0.000 0.989 168 I CA -0.618 60.813 61.300 0.218 0.000 1.188 168 I CB 1.326 39.461 38.000 0.225 0.000 1.342 168 I HN 0.251 nan 8.210 nan 0.000 0.457 169 E N 5.768 125.888 120.200 -0.133 0.000 2.263 169 E HA 0.206 4.558 4.350 0.003 0.000 0.268 169 E C -1.112 175.456 176.600 -0.053 0.000 0.884 169 E CA -0.608 55.622 56.400 -0.283 0.000 0.766 169 E CB 1.816 30.981 29.700 -0.892 0.000 1.196 169 E HN 0.522 nan 8.360 nan 0.000 0.416 170 D N 2.182 122.594 120.400 0.019 0.000 2.697 170 D HA -0.212 4.430 4.640 0.003 0.000 0.235 170 D C 0.942 177.381 176.300 0.231 0.000 1.167 170 D CA 1.648 55.709 54.000 0.101 0.000 0.656 170 D CB -1.011 39.834 40.800 0.074 0.000 1.025 170 D HN 0.996 nan 8.370 nan 0.000 0.419 171 G N -1.664 107.220 108.800 0.139 0.000 2.225 171 G HA2 -0.323 3.639 3.960 0.003 0.000 0.254 171 G HA3 -0.323 3.639 3.960 0.003 0.000 0.254 171 G C -0.029 174.800 174.900 -0.118 0.000 0.988 171 G CA 0.394 45.504 45.100 0.017 0.000 0.625 171 G HN 0.314 nan 8.290 nan 0.000 0.527 172 W N -0.078 121.300 121.300 0.130 0.000 2.666 172 W HA 0.735 5.396 4.660 0.001 0.000 0.334 172 W C -0.037 176.673 176.519 0.319 0.000 1.051 172 W CA -1.483 55.992 57.345 0.216 0.000 1.224 172 W CB 0.857 30.459 29.460 0.238 0.000 1.405 172 W HN 0.129 nan 8.180 nan 0.000 0.513 173 F N 2.863 123.036 119.950 0.371 0.000 2.394 173 F HA 0.804 5.332 4.527 0.003 0.000 0.340 173 F C 0.427 176.435 175.800 0.346 0.000 1.105 173 F CA 0.061 58.257 58.000 0.326 0.000 1.124 173 F CB 0.631 39.748 39.000 0.195 0.000 1.145 173 F HN 0.405 nan 8.300 nan 0.000 0.505 174 G N 4.910 113.426 108.800 -0.474 0.000 2.500 174 G HA2 0.495 4.457 3.960 0.003 0.000 0.299 174 G HA3 0.495 4.457 3.960 0.003 0.000 0.299 174 G C -2.244 172.293 174.900 -0.606 0.000 1.242 174 G CA -0.967 43.783 45.100 -0.582 0.000 0.859 174 G HN 0.708 nan 8.290 nan 0.000 0.481 175 L N -0.373 120.508 121.223 -0.570 0.000 2.410 175 L HA 0.524 4.866 4.340 0.003 0.000 0.270 175 L C -1.225 175.576 176.870 -0.115 0.000 0.983 175 L CA -0.510 54.219 54.840 -0.185 0.000 0.822 175 L CB 2.519 44.568 42.059 -0.017 0.000 1.285 175 L HN 0.579 nan 8.230 nan 0.000 0.409 176 W N 2.131 123.516 121.300 0.142 0.000 2.315 176 W HA 0.571 5.233 4.660 0.004 0.000 0.316 176 W C 0.468 177.104 176.519 0.195 0.000 1.211 176 W CA 0.100 57.567 57.345 0.203 0.000 1.201 176 W CB 1.664 31.239 29.460 0.191 0.000 1.184 176 W HN 0.324 nan 8.180 nan 0.000 0.544 177 S N 1.714 117.722 115.700 0.514 0.000 2.566 177 S HA 0.357 4.829 4.470 0.003 0.000 0.273 177 S C -0.189 174.635 174.600 0.374 0.000 1.157 177 S CA -0.492 57.942 58.200 0.390 0.000 0.938 177 S CB 0.818 64.218 63.200 0.334 0.000 1.087 177 S HN 0.531 nan 8.310 nan 0.000 0.474 178 S N 2.738 118.593 115.700 0.258 0.000 3.641 178 S HA -0.161 4.311 4.470 0.003 0.000 0.346 178 S C 1.154 175.885 174.600 0.218 0.000 1.074 178 S CA 1.462 59.784 58.200 0.203 0.000 1.026 178 S CB -1.781 61.533 63.200 0.190 0.000 0.908 178 S HN 2.342 nan 8.310 nan 0.000 0.479 179 G N -0.988 107.968 108.800 0.260 0.000 2.189 179 G HA2 -0.303 3.659 3.960 0.003 0.000 0.267 179 G HA3 -0.303 3.659 3.960 0.003 0.000 0.267 179 G C 0.020 175.153 174.900 0.389 0.000 0.975 179 G CA 0.404 45.670 45.100 0.278 0.000 0.644 179 G HN 1.061 nan 8.290 nan 0.000 0.537 180 S N -0.753 115.138 115.700 0.318 0.000 2.568 180 S HA 0.737 5.209 4.470 0.003 0.000 0.302 180 S C -0.913 173.435 174.600 -0.420 0.000 1.082 180 S CA -0.609 57.564 58.200 -0.045 0.000 1.009 180 S CB 1.983 65.049 63.200 -0.224 0.000 1.069 180 S HN 0.695 nan 8.310 nan 0.000 0.500 181 F N 2.699 121.994 119.950 -1.092 0.000 2.411 181 F HA 0.621 5.150 4.527 0.003 0.000 0.352 181 F C -1.608 173.481 175.800 -1.184 0.000 1.123 181 F CA -1.217 55.966 58.000 -1.362 0.000 1.044 181 F CB 0.351 38.312 39.000 -1.732 0.000 1.135 181 F HN 0.430 nan 8.300 nan 0.000 0.461 182 F N 7.399 126.680 119.950 -1.116 0.000 2.308 182 F HA 0.429 4.959 4.527 0.004 0.000 0.370 182 F C -2.259 172.978 175.800 -0.938 0.000 1.100 182 F CA -2.819 54.718 58.000 -0.772 0.000 1.108 182 F CB 0.450 39.205 39.000 -0.408 0.000 1.293 182 F HN 0.316 nan 8.300 nan 0.000 0.478 183 P HA 0.197 nan 4.420 nan 0.000 0.271 183 P C -0.324 176.948 177.300 -0.047 0.000 1.216 183 P CA 0.084 63.003 63.100 -0.301 0.000 0.776 183 P CB 1.075 32.568 31.700 -0.345 0.000 0.881 187 V N 1.240 121.049 119.914 -0.174 0.000 2.278 187 V HA -0.212 3.910 4.120 0.003 0.000 0.251 187 V C 2.764 178.814 176.094 -0.074 0.000 1.062 187 V CA 2.867 65.136 62.300 -0.051 0.000 1.038 187 V CB -0.957 30.847 31.823 -0.031 0.000 0.646 187 V HN 1.082 nan 8.190 nan 0.000 0.447 188 E N 0.315 120.448 120.200 -0.112 0.000 2.049 188 E HA -0.307 4.045 4.350 0.003 0.000 0.198 188 E C 2.110 178.667 176.600 -0.072 0.000 1.007 188 E CA 2.144 58.492 56.400 -0.087 0.000 0.809 188 E CB -0.276 29.366 29.700 -0.098 0.000 0.749 188 E HN 0.712 nan 8.360 nan 0.000 0.450 189 E N -0.079 120.071 120.200 -0.084 0.000 2.110 189 E HA -0.196 4.157 4.350 0.003 0.000 0.193 189 E C 2.110 178.688 176.600 -0.038 0.000 0.988 189 E CA 1.086 57.458 56.400 -0.046 0.000 0.804 189 E CB -0.158 29.525 29.700 -0.029 0.000 0.745 189 E HN 0.294 nan 8.360 nan 0.000 0.458 190 L N 1.465 122.654 121.223 -0.056 0.000 2.017 190 L HA -0.175 4.167 4.340 0.003 0.000 0.208 190 L C 1.866 178.679 176.870 -0.095 0.000 1.073 190 L CA 1.791 56.564 54.840 -0.111 0.000 0.745 190 L CB -0.201 41.745 42.059 -0.188 0.000 0.894 190 L HN -0.002 nan 8.230 nan 0.000 0.432 191 E N 0.545 120.704 120.200 -0.068 0.000 2.268 191 E HA -0.208 4.144 4.350 0.003 0.000 0.195 191 E C 1.929 178.506 176.600 -0.038 0.000 0.995 191 E CA 1.261 57.630 56.400 -0.051 0.000 0.836 191 E CB -0.258 29.419 29.700 -0.038 0.000 0.763 191 E HN 0.716 nan 8.360 nan 0.000 0.491 192 R N 0.581 121.061 120.500 -0.034 0.000 2.362 192 R HA 0.253 4.595 4.340 0.003 0.000 0.227 192 R C 0.878 177.170 176.300 -0.013 0.000 0.905 192 R CA 0.540 56.627 56.100 -0.022 0.000 1.067 192 R CB 0.100 30.388 30.300 -0.020 0.000 1.078 192 R HN -0.006 nan 8.270 nan 0.000 0.516 193 G N 0.000 108.792 108.800 -0.013 0.000 5.446 193 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 193 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 193 G CA 0.000 45.103 45.100 0.005 0.000 0.502 193 G HN 0.000 nan 8.290 nan 0.000 0.925