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 2zhk_1_B DATA FIRST_RESID 7 DATA SEQUENCE QAPYLSPAVP FSGTIQGGLQ DGLQITVNGT VLSSSGTRFA VNFQTGFSGN DATA SEQUENCE DIAFHFNPRF EDGGYVVCNT RQNGSWGPEE RKTHMPFQKG MPFDLCFLVQ DATA SEQUENCE SSDFKVMVNG ILFVQYFHRV PFHRVDTISV NGSVQLSYIS FQ 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.030 176.000 0.050 0.000 1.003 7 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 7 Q CB 0.000 28.664 28.738 -0.123 0.000 1.108 8 A N 4.430 127.242 122.820 -0.013 0.000 2.462 8 A HA 0.523 4.848 4.320 0.008 0.000 0.243 8 A C -2.148 175.391 177.584 -0.075 0.000 1.076 8 A CA -0.627 51.390 52.037 -0.034 0.000 0.773 8 A CB -0.210 18.760 19.000 -0.049 0.000 1.010 8 A HN 0.532 nan 8.150 nan 0.000 0.493 9 P HA 0.159 nan 4.420 nan 0.000 0.272 9 P C -1.230 175.980 177.300 -0.149 0.000 1.230 9 P CA 0.153 63.206 63.100 -0.078 0.000 0.788 9 P CB 0.267 31.923 31.700 -0.073 0.000 0.949 10 Y N 0.629 121.011 120.300 0.138 0.000 2.350 10 Y HA 0.384 4.939 4.550 0.007 0.000 0.340 10 Y C 0.692 176.571 175.900 -0.035 0.000 1.006 10 Y CA -0.154 57.968 58.100 0.035 0.000 1.166 10 Y CB 0.491 38.908 38.460 -0.071 0.000 1.168 10 Y HN 0.078 nan 8.280 nan 0.000 0.502 11 L N 1.638 122.919 121.223 0.098 0.000 2.323 11 L HA 0.543 4.887 4.340 0.008 0.000 0.265 11 L C -0.075 176.794 176.870 -0.000 0.000 1.012 11 L CA -1.243 53.624 54.840 0.045 0.000 0.820 11 L CB 1.840 43.914 42.059 0.026 0.000 1.334 11 L HN 0.425 nan 8.230 nan 0.000 0.427 12 S N 2.414 118.101 115.700 -0.022 0.000 2.507 12 S HA 0.126 4.601 4.470 0.008 0.000 0.299 12 S C -2.228 172.304 174.600 -0.113 0.000 1.214 12 S CA -0.837 57.327 58.200 -0.061 0.000 1.137 12 S CB -0.648 62.522 63.200 -0.049 0.000 1.009 12 S HN 0.329 nan 8.310 nan 0.000 0.512 13 P HA 0.178 nan 4.420 nan 0.000 0.271 13 P C -0.033 177.163 177.300 -0.172 0.000 1.233 13 P CA -0.143 62.732 63.100 -0.374 0.000 0.764 13 P CB 0.045 31.091 31.700 -1.089 0.000 0.825 14 A N 3.661 126.443 122.820 -0.063 0.000 1.984 14 A HA -0.094 4.231 4.320 0.008 0.000 0.335 14 A C 0.336 177.954 177.584 0.058 0.000 0.768 14 A CA 0.392 52.433 52.037 0.007 0.000 1.493 14 A CB -1.010 18.012 19.000 0.037 0.000 0.622 14 A HN 0.406 nan 8.150 nan 0.000 0.227 15 V N 6.941 126.874 119.914 0.032 0.000 2.427 15 V HA 0.476 4.601 4.120 0.008 0.000 0.286 15 V C -1.199 174.922 176.094 0.045 0.000 1.034 15 V CA -1.011 61.323 62.300 0.056 0.000 0.893 15 V CB 1.376 33.212 31.823 0.021 0.000 0.982 15 V HN 0.977 nan 8.190 nan 0.000 0.452 16 P HA 0.321 nan 4.420 nan 0.000 0.275 16 P C -1.240 176.135 177.300 0.126 0.000 1.227 16 P CA -0.202 62.944 63.100 0.077 0.000 0.781 16 P CB 0.777 32.503 31.700 0.044 0.000 0.906 17 F N 1.587 121.519 119.950 -0.030 0.000 2.482 17 F HA 0.423 4.954 4.527 0.006 0.000 0.331 17 F C -0.548 175.232 175.800 -0.034 0.000 1.115 17 F CA -0.428 57.539 58.000 -0.055 0.000 0.955 17 F CB 1.817 40.773 39.000 -0.072 0.000 1.136 17 F HN 0.227 nan 8.300 nan 0.000 0.452 18 S N 3.115 118.481 115.700 -0.557 0.000 2.501 18 S HA 0.863 5.338 4.470 0.008 0.000 0.301 18 S C -0.196 173.737 174.600 -1.111 0.000 1.096 18 S CA -0.674 57.118 58.200 -0.681 0.000 1.063 18 S CB 1.579 64.743 63.200 -0.060 0.000 1.042 18 S HN 1.012 nan 8.310 nan 0.000 0.494 19 G N 0.845 109.173 108.800 -0.786 0.000 2.571 19 G HA2 0.558 4.523 3.960 0.008 0.000 0.304 19 G HA3 0.558 4.523 3.960 0.008 0.000 0.304 19 G C -0.737 174.150 174.900 -0.022 0.000 1.314 19 G CA -0.575 44.176 45.100 -0.583 0.000 0.975 19 G HN 0.544 nan 8.290 nan 0.000 0.485 20 T N 1.345 115.973 114.554 0.124 0.000 2.919 20 T HA 0.260 4.615 4.350 0.008 0.000 0.302 20 T C 0.459 175.231 174.700 0.119 0.000 1.031 20 T CA 0.524 62.687 62.100 0.105 0.000 1.127 20 T CB 0.475 69.413 68.868 0.116 0.000 0.952 20 T HN 0.262 nan 8.240 nan 0.000 0.540 21 I N 3.911 124.482 120.570 0.001 0.000 2.307 21 I HA 0.170 4.345 4.170 0.008 0.000 0.289 21 I C 0.632 176.669 176.117 -0.134 0.000 1.021 21 I CA -0.759 60.437 61.300 -0.173 0.000 1.224 21 I CB 0.867 38.862 38.000 -0.009 0.000 1.376 21 I HN 0.413 nan 8.210 nan 0.000 0.470 22 Q N 5.349 125.033 119.800 -0.192 0.000 2.297 22 Q HA 0.205 4.549 4.340 0.008 0.000 0.267 22 Q C 1.165 177.128 176.000 -0.060 0.000 1.006 22 Q CA 0.446 56.195 55.803 -0.090 0.000 0.896 22 Q CB 1.004 29.692 28.738 -0.082 0.000 1.186 22 Q HN 1.042 nan 8.270 nan 0.000 0.392 23 G N 2.040 110.830 108.800 -0.017 0.000 2.179 23 G HA2 -0.234 3.731 3.960 0.008 0.000 0.260 23 G HA3 -0.234 3.731 3.960 0.008 0.000 0.260 23 G C 0.583 175.507 174.900 0.039 0.000 0.977 23 G CA 0.236 45.344 45.100 0.012 0.000 0.641 23 G HN 1.336 nan 8.290 nan 0.000 0.533 24 G N -1.108 107.712 108.800 0.034 0.000 2.877 24 G HA2 -0.012 3.953 3.960 0.008 0.000 0.279 24 G HA3 -0.012 3.953 3.960 0.008 0.000 0.279 24 G C 0.076 175.058 174.900 0.136 0.000 1.431 24 G CA -0.223 44.926 45.100 0.082 0.000 0.883 24 G HN 1.278 nan 8.290 nan 0.000 0.547 25 L N 0.578 121.926 121.223 0.208 0.000 2.456 25 L HA 0.365 4.710 4.340 0.008 0.000 0.272 25 L C 1.030 178.074 176.870 0.291 0.000 1.189 25 L CA 0.326 55.310 54.840 0.240 0.000 0.846 25 L CB 0.652 42.872 42.059 0.268 0.000 1.111 25 L HN 0.673 nan 8.230 nan 0.000 0.475 26 Q N 1.165 121.078 119.800 0.188 0.000 2.423 26 Q HA 0.228 4.573 4.340 0.008 0.000 0.278 26 Q C -1.247 174.779 176.000 0.044 0.000 1.097 26 Q CA -1.016 54.913 55.803 0.210 0.000 0.809 26 Q CB 2.596 31.417 28.738 0.139 0.000 1.391 26 Q HN 0.429 nan 8.270 nan 0.000 0.428 27 D N 0.004 120.466 120.400 0.104 0.000 2.450 27 D HA 0.184 4.829 4.640 0.008 0.000 0.247 27 D C 0.898 177.176 176.300 -0.036 0.000 1.162 27 D CA 2.104 56.067 54.000 -0.061 0.000 0.879 27 D CB 0.578 41.453 40.800 0.126 0.000 1.163 27 D HN 0.750 nan 8.370 nan 0.000 0.472 28 G N 2.846 111.598 108.800 -0.080 0.000 2.195 28 G HA2 -0.265 3.700 3.960 0.008 0.000 0.246 28 G HA3 -0.265 3.700 3.960 0.008 0.000 0.246 28 G C 0.303 175.209 174.900 0.010 0.000 0.984 28 G CA 0.200 45.289 45.100 -0.020 0.000 0.633 28 G HN 0.582 nan 8.290 nan 0.000 0.525 29 L N 1.381 122.609 121.223 0.008 0.000 2.416 29 L HA 0.599 4.944 4.340 0.008 0.000 0.272 29 L C 0.480 177.416 176.870 0.109 0.000 1.161 29 L CA 0.198 55.087 54.840 0.082 0.000 0.845 29 L CB 1.169 43.297 42.059 0.115 0.000 1.119 29 L HN 0.392 nan 8.230 nan 0.000 0.464 30 Q N 4.405 124.298 119.800 0.156 0.000 2.316 30 Q HA 0.558 4.903 4.340 0.008 0.000 0.264 30 Q C -1.663 174.477 176.000 0.233 0.000 0.987 30 Q CA -0.730 55.178 55.803 0.175 0.000 0.852 30 Q CB 1.391 30.205 28.738 0.127 0.000 1.287 30 Q HN 0.665 nan 8.270 nan 0.000 0.448 31 I N 2.890 123.638 120.570 0.296 0.000 2.410 31 I HA 0.290 4.465 4.170 0.008 0.000 0.286 31 I C -0.519 175.775 176.117 0.296 0.000 1.009 31 I CA -0.208 61.260 61.300 0.281 0.000 1.111 31 I CB 2.238 40.526 38.000 0.479 0.000 1.262 31 I HN 0.473 nan 8.210 nan 0.000 0.443 32 T N 5.443 120.080 114.554 0.138 0.000 2.795 32 T HA 0.602 4.957 4.350 0.008 0.000 0.282 32 T C -0.277 174.448 174.700 0.041 0.000 0.980 32 T CA -0.531 61.648 62.100 0.133 0.000 1.012 32 T CB 1.490 70.452 68.868 0.157 0.000 0.936 32 T HN 0.193 nan 8.240 nan 0.000 0.457 33 V N 4.866 124.824 119.914 0.072 0.000 2.378 33 V HA 0.467 4.592 4.120 0.008 0.000 0.288 33 V C -0.044 175.968 176.094 -0.137 0.000 1.016 33 V CA -0.969 61.338 62.300 0.012 0.000 0.840 33 V CB 1.291 33.260 31.823 0.243 0.000 0.994 33 V HN 0.819 nan 8.190 nan 0.000 0.431 34 N N 3.605 121.973 118.700 -0.554 0.000 2.372 34 N HA 0.779 5.524 4.740 0.008 0.000 0.285 34 N C -0.225 174.824 175.510 -0.768 0.000 1.008 34 N CA 0.287 52.889 53.050 -0.748 0.000 0.880 34 N CB 2.627 40.426 38.487 -1.147 0.000 1.239 34 N HN 0.813 nan 8.380 nan 0.000 0.484 35 G N 0.865 108.969 108.800 -1.159 0.000 2.500 35 G HA2 0.413 4.378 3.960 0.008 0.000 0.299 35 G HA3 0.413 4.378 3.960 0.008 0.000 0.299 35 G C -1.772 172.499 174.900 -1.048 0.000 1.242 35 G CA -0.300 44.236 45.100 -0.941 0.000 0.859 35 G HN 0.407 nan 8.290 nan 0.000 0.481 36 T N 0.180 114.411 114.554 -0.538 0.000 2.971 36 T HA 0.510 4.865 4.350 0.008 0.000 0.304 36 T C -0.439 174.245 174.700 -0.027 0.000 1.038 36 T CA -0.325 61.652 62.100 -0.205 0.000 1.007 36 T CB 1.890 70.664 68.868 -0.157 0.000 1.055 36 T HN 0.563 nan 8.240 nan 0.000 0.451 37 V N 4.541 124.515 119.914 0.101 0.000 2.521 37 V HA 0.177 4.302 4.120 0.008 0.000 0.286 37 V C 0.646 176.675 176.094 -0.107 0.000 1.034 37 V CA -0.423 61.842 62.300 -0.059 0.000 1.045 37 V CB 0.089 31.902 31.823 -0.016 0.000 0.974 37 V HN 0.695 nan 8.190 nan 0.000 0.480 38 L N 4.516 125.657 121.223 -0.136 0.000 2.461 38 L HA 0.117 4.462 4.340 0.008 0.000 0.272 38 L C 1.640 178.422 176.870 -0.146 0.000 1.197 38 L CA 0.292 55.061 54.840 -0.119 0.000 0.836 38 L CB 0.965 42.965 42.059 -0.099 0.000 1.105 38 L HN 0.894 nan 8.230 nan 0.000 0.477 39 S N -0.940 114.691 115.700 -0.115 0.000 2.478 39 S HA 0.019 4.494 4.470 0.008 0.000 0.222 39 S C 0.846 175.376 174.600 -0.117 0.000 1.008 39 S CA 0.121 58.248 58.200 -0.122 0.000 0.928 39 S CB 0.256 63.405 63.200 -0.085 0.000 0.781 39 S HN 0.582 nan 8.310 nan 0.000 0.518 40 S N 0.680 116.324 115.700 -0.093 0.000 2.569 40 S HA 0.482 4.957 4.470 0.008 0.000 0.215 40 S C -0.335 174.227 174.600 -0.063 0.000 1.096 40 S CA -0.594 57.562 58.200 -0.074 0.000 1.183 40 S CB 0.874 64.042 63.200 -0.053 0.000 1.324 40 S HN 0.292 nan 8.310 nan 0.000 0.421 41 S N 1.468 117.124 115.700 -0.074 0.000 2.949 41 S HA 0.596 5.071 4.470 0.008 0.000 0.246 41 S C 0.302 174.877 174.600 -0.041 0.000 0.899 41 S CA -0.008 58.160 58.200 -0.052 0.000 1.091 41 S CB 0.744 63.913 63.200 -0.051 0.000 1.199 41 S HN 1.002 nan 8.310 nan 0.000 0.507 42 G N 1.345 110.120 108.800 -0.042 0.000 2.603 42 G HA2 -0.116 3.849 3.960 0.008 0.000 0.686 42 G HA3 -0.116 3.849 3.960 0.008 0.000 0.686 42 G C 0.205 175.102 174.900 -0.005 0.000 1.286 42 G CA -0.060 45.031 45.100 -0.014 0.000 0.871 42 G HN 0.547 nan 8.290 nan 0.000 0.568 43 T N -2.483 112.100 114.554 0.048 0.000 3.044 43 T HA 0.511 4.866 4.350 0.008 0.000 0.260 43 T C 0.823 175.648 174.700 0.208 0.000 1.019 43 T CA 0.598 62.776 62.100 0.131 0.000 0.921 43 T CB 0.328 69.250 68.868 0.090 0.000 1.053 43 T HN 0.726 nan 8.240 nan 0.000 0.533 44 R N 0.488 121.063 120.500 0.125 0.000 2.771 44 R HA 0.716 5.060 4.340 0.008 0.000 0.274 44 R C -1.573 174.807 176.300 0.133 0.000 0.987 44 R CA -0.990 55.134 56.100 0.041 0.000 0.908 44 R CB 2.014 32.271 30.300 -0.071 0.000 1.213 44 R HN 0.381 nan 8.270 nan 0.000 0.468 45 F N -0.927 118.943 119.950 -0.134 0.000 2.643 45 F HA 0.935 5.473 4.527 0.018 0.000 0.314 45 F C -1.571 174.105 175.800 -0.208 0.000 1.096 45 F CA -1.147 56.767 58.000 -0.143 0.000 0.953 45 F CB 1.824 40.740 39.000 -0.139 0.000 1.345 45 F HN 0.608 nan 8.300 nan 0.000 0.468 46 A N 1.183 123.982 122.820 -0.035 0.000 2.539 46 A HA 0.796 5.121 4.320 0.008 0.000 0.296 46 A C -2.060 175.516 177.584 -0.012 0.000 1.073 46 A CA -0.853 51.064 52.037 -0.202 0.000 0.700 46 A CB 1.774 20.699 19.000 -0.125 0.000 1.296 46 A HN 0.944 nan 8.150 nan 0.000 0.405 47 V N 2.586 122.446 119.914 -0.090 0.000 2.540 47 V HA 0.502 4.627 4.120 0.008 0.000 0.302 47 V C -0.792 175.112 176.094 -0.317 0.000 1.035 47 V CA -0.875 61.335 62.300 -0.150 0.000 0.873 47 V CB 1.823 33.585 31.823 -0.100 0.000 0.992 47 V HN 0.847 nan 8.190 nan 0.000 0.428 48 N N 3.325 121.817 118.700 -0.347 0.000 2.296 48 N HA 0.550 5.295 4.740 0.008 0.000 0.294 48 N C -1.475 173.777 175.510 -0.430 0.000 1.033 48 N CA -0.322 52.588 53.050 -0.232 0.000 0.839 48 N CB 2.405 40.892 38.487 -0.000 0.000 1.395 48 N HN 0.455 nan 8.380 nan 0.000 0.479 49 F N 1.969 121.864 119.950 -0.091 0.000 2.361 49 F HA 0.306 4.835 4.527 0.004 0.000 0.364 49 F C 0.801 176.647 175.800 0.076 0.000 1.117 49 F CA -0.496 57.508 58.000 0.007 0.000 1.071 49 F CB 1.076 40.106 39.000 0.050 0.000 1.188 49 F HN 0.307 nan 8.300 nan 0.000 0.464 50 Q N 0.604 120.503 119.800 0.165 0.000 2.615 50 Q HA 0.642 4.987 4.340 0.008 0.000 0.298 50 Q C -1.478 174.536 176.000 0.023 0.000 1.023 50 Q CA -1.188 54.665 55.803 0.083 0.000 0.768 50 Q CB 2.091 30.837 28.738 0.013 0.000 1.500 50 Q HN 0.327 nan 8.270 nan 0.000 0.441 51 T N 1.213 115.755 114.554 -0.019 0.000 2.756 51 T HA 0.617 4.971 4.350 0.008 0.000 0.290 51 T C 0.199 174.822 174.700 -0.129 0.000 0.985 51 T CA 0.524 62.584 62.100 -0.067 0.000 0.955 51 T CB 0.575 69.413 68.868 -0.049 0.000 0.930 51 T HN 1.020 nan 8.240 nan 0.000 0.451 52 G N 2.393 111.051 108.800 -0.236 0.000 2.698 52 G HA2 -0.211 3.753 3.960 0.008 0.000 0.233 52 G HA3 -0.211 3.753 3.960 0.008 0.000 0.233 52 G C -0.039 174.623 174.900 -0.395 0.000 1.352 52 G CA -0.364 44.522 45.100 -0.357 0.000 0.879 52 G HN 0.582 nan 8.290 nan 0.000 0.567 53 F N 1.253 121.176 119.950 -0.044 0.000 2.695 53 F HA 0.231 4.763 4.527 0.008 0.000 0.303 53 F C 2.691 178.460 175.800 -0.052 0.000 1.091 53 F CA 1.031 58.995 58.000 -0.059 0.000 1.300 53 F CB 0.367 39.328 39.000 -0.066 0.000 1.071 53 F HN 0.607 nan 8.300 nan 0.000 0.578 54 S N -0.053 115.701 115.700 0.090 0.000 2.383 54 S HA 0.049 4.523 4.470 0.008 0.000 0.227 54 S C 2.160 176.766 174.600 0.011 0.000 1.026 54 S CA 1.211 59.435 58.200 0.041 0.000 0.981 54 S CB -0.658 62.545 63.200 0.005 0.000 0.818 54 S HN 0.569 nan 8.310 nan 0.000 0.472 55 G N 1.351 110.145 108.800 -0.009 0.000 2.179 55 G HA2 -0.264 3.701 3.960 0.008 0.000 0.260 55 G HA3 -0.264 3.701 3.960 0.008 0.000 0.260 55 G C 0.708 175.539 174.900 -0.115 0.000 0.977 55 G CA 0.393 45.470 45.100 -0.038 0.000 0.641 55 G HN 0.527 nan 8.290 nan 0.000 0.533 56 N N 0.903 119.535 118.700 -0.114 0.000 2.446 56 N HA 0.092 4.837 4.740 0.008 0.000 0.179 56 N C -0.158 175.236 175.510 -0.193 0.000 1.054 56 N CA 0.836 53.783 53.050 -0.173 0.000 0.905 56 N CB 0.251 38.666 38.487 -0.120 0.000 0.973 56 N HN 0.486 nan 8.380 nan 0.000 0.448 57 D N 0.845 121.167 120.400 -0.130 0.000 2.404 57 D HA 0.301 4.945 4.640 0.008 0.000 0.267 57 D C -0.374 175.901 176.300 -0.042 0.000 1.194 57 D CA -0.123 53.824 54.000 -0.089 0.000 0.910 57 D CB 1.226 41.993 40.800 -0.056 0.000 1.090 57 D HN 0.027 nan 8.370 nan 0.000 0.511 58 I N 1.671 122.214 120.570 -0.045 0.000 2.354 58 I HA 0.230 4.405 4.170 0.008 0.000 0.286 58 I C 1.436 177.670 176.117 0.194 0.000 1.007 58 I CA -0.480 60.861 61.300 0.069 0.000 1.167 58 I CB 1.944 39.978 38.000 0.057 0.000 1.320 58 I HN 0.227 nan 8.210 nan 0.000 0.458 59 A N 6.754 129.738 122.820 0.273 0.000 1.902 59 A HA -0.069 4.256 4.320 0.008 0.000 0.217 59 A C 0.581 178.492 177.584 0.546 0.000 1.181 59 A CA 1.606 53.880 52.037 0.395 0.000 0.623 59 A CB 0.111 19.378 19.000 0.446 0.000 0.818 59 A HN 0.547 nan 8.150 nan 0.000 0.443 60 F N -0.385 119.711 119.950 0.244 0.000 2.653 60 F HA 0.490 5.019 4.527 0.003 0.000 0.327 60 F C -1.133 174.737 175.800 0.117 0.000 1.195 60 F CA -2.003 56.017 58.000 0.034 0.000 0.993 60 F CB 0.791 39.533 39.000 -0.429 0.000 1.259 60 F HN 0.237 nan 8.300 nan 0.000 0.478 61 H N 6.453 125.605 119.070 0.137 0.000 2.556 61 H HA 0.478 5.037 4.556 0.005 0.000 0.310 61 H C -1.870 173.313 175.328 -0.241 0.000 1.057 61 H CA -0.527 55.507 56.048 -0.023 0.000 1.264 61 H CB 0.895 30.814 29.762 0.262 0.000 1.404 61 H HN 0.479 nan 8.280 nan 0.000 0.462 62 F N 5.654 125.104 119.950 -0.833 0.000 2.427 62 F HA 0.356 4.879 4.527 -0.007 0.000 0.348 62 F C -1.080 174.269 175.800 -0.753 0.000 1.125 62 F CA -0.743 56.831 58.000 -0.709 0.000 0.989 62 F CB 0.872 39.514 39.000 -0.597 0.000 1.165 62 F HN 0.650 nan 8.300 nan 0.000 0.442 63 N N 7.560 125.568 118.700 -1.154 0.000 2.675 63 N HA 0.422 5.167 4.740 0.008 0.000 0.254 63 N C -3.208 171.704 175.510 -0.998 0.000 1.224 63 N CA -2.118 50.317 53.050 -1.024 0.000 0.777 63 N CB 1.519 39.455 38.487 -0.919 0.000 1.256 63 N HN 0.115 nan 8.380 nan 0.000 0.531 64 P HA 0.206 nan 4.420 nan 0.000 0.268 64 P C -0.894 175.875 177.300 -0.884 0.000 1.204 64 P CA 0.184 62.644 63.100 -1.066 0.000 0.768 64 P CB 0.535 31.462 31.700 -1.289 0.000 0.842 65 R N 2.903 122.866 120.500 -0.894 0.000 2.473 65 R HA 0.338 4.683 4.340 0.008 0.000 0.303 65 R C -0.662 175.256 176.300 -0.637 0.000 1.002 65 R CA -0.525 55.152 56.100 -0.705 0.000 0.884 65 R CB 0.847 30.601 30.300 -0.909 0.000 1.173 65 R HN 0.392 nan 8.270 nan 0.000 0.464 66 F N 2.523 122.348 119.950 -0.207 0.000 2.666 66 F HA 0.168 4.707 4.527 0.020 0.000 0.362 66 F C 0.349 176.116 175.800 -0.056 0.000 1.190 66 F CA 0.222 58.164 58.000 -0.097 0.000 1.328 66 F CB 0.061 39.031 39.000 -0.050 0.000 1.682 66 F HN 0.288 nan 8.300 nan 0.000 0.623 67 E N -0.482 119.734 120.200 0.027 0.000 2.367 67 E HA 0.231 4.586 4.350 0.008 0.000 0.273 67 E C -0.703 176.007 176.600 0.183 0.000 0.903 67 E CA -1.031 55.430 56.400 0.102 0.000 0.764 67 E CB 1.556 31.307 29.700 0.086 0.000 1.252 67 E HN 0.097 nan 8.360 nan 0.000 0.446 68 D N 0.907 121.393 120.400 0.143 0.000 2.751 68 D HA -0.211 4.434 4.640 0.008 0.000 0.233 68 D C 0.804 177.173 176.300 0.116 0.000 1.149 68 D CA 1.784 55.855 54.000 0.118 0.000 0.682 68 D CB -1.294 39.571 40.800 0.109 0.000 1.068 68 D HN 0.978 nan 8.370 nan 0.000 0.429 69 G N -1.367 107.498 108.800 0.110 0.000 2.195 69 G HA2 0.134 4.099 3.960 0.008 0.000 0.246 69 G HA3 0.134 4.099 3.960 0.008 0.000 0.246 69 G C 0.674 175.636 174.900 0.104 0.000 0.984 69 G CA 0.677 45.834 45.100 0.096 0.000 0.633 69 G HN 1.662 nan 8.290 nan 0.000 0.525 70 G N -1.096 107.777 108.800 0.121 0.000 3.338 70 G HA2 0.523 4.488 3.960 0.008 0.000 0.686 70 G HA3 0.523 4.488 3.960 0.008 0.000 0.686 70 G C -0.447 174.500 174.900 0.079 0.000 1.053 70 G CA 0.204 45.298 45.100 -0.009 0.000 0.852 70 G HN 2.237 nan 8.290 nan 0.000 0.545 71 Y N -1.355 118.826 120.300 -0.197 0.000 2.689 71 Y HA 0.791 5.337 4.550 -0.007 0.000 0.333 71 Y C -0.765 175.001 175.900 -0.224 0.000 1.208 71 Y CA -1.676 56.337 58.100 -0.146 0.000 1.055 71 Y CB 1.152 39.556 38.460 -0.095 0.000 1.304 71 Y HN 0.793 nan 8.280 nan 0.000 0.455 72 V N 2.366 122.241 119.914 -0.065 0.000 2.540 72 V HA 0.549 4.674 4.120 0.008 0.000 0.302 72 V C -0.713 175.281 176.094 -0.167 0.000 1.035 72 V CA -0.920 61.202 62.300 -0.297 0.000 0.873 72 V CB 1.587 33.302 31.823 -0.179 0.000 0.992 72 V HN 0.725 nan 8.190 nan 0.000 0.428 73 V N 3.455 123.180 119.914 -0.315 0.000 2.439 73 V HA 0.382 4.506 4.120 0.008 0.000 0.282 73 V C -0.073 175.895 176.094 -0.209 0.000 1.039 73 V CA -0.266 61.937 62.300 -0.161 0.000 0.913 73 V CB 1.464 33.196 31.823 -0.153 0.000 0.983 73 V HN 1.013 nan 8.190 nan 0.000 0.460 74 C N 5.217 124.515 119.300 -0.004 0.000 2.417 74 C HA 0.773 5.238 4.460 0.008 0.000 0.324 74 C C 0.238 175.346 174.990 0.197 0.000 1.240 74 C CA -0.540 58.531 59.018 0.088 0.000 1.632 74 C CB 0.978 28.834 27.740 0.193 0.000 2.241 74 C HN 0.961 nan 8.230 nan 0.000 0.499 75 N N 0.046 118.895 118.700 0.250 0.000 3.106 75 N HA 0.550 5.295 4.740 0.008 0.000 0.253 75 N C -1.596 174.278 175.510 0.605 0.000 1.506 75 N CA -0.210 53.116 53.050 0.460 0.000 0.876 75 N CB 2.177 40.872 38.487 0.347 0.000 1.452 75 N HN 0.592 nan 8.380 nan 0.000 0.542 76 T N 0.809 115.748 114.554 0.642 0.000 2.886 76 T HA 0.480 4.835 4.350 0.008 0.000 0.292 76 T C -0.706 174.190 174.700 0.326 0.000 1.012 76 T CA -0.517 61.886 62.100 0.506 0.000 0.982 76 T CB 1.464 70.604 68.868 0.454 0.000 1.018 76 T HN 0.350 nan 8.240 nan 0.000 0.451 77 R N 2.294 122.783 120.500 -0.018 0.000 2.387 77 R HA 0.458 4.803 4.340 0.008 0.000 0.314 77 R C -0.979 175.191 176.300 -0.218 0.000 0.958 77 R CA -0.549 55.279 56.100 -0.453 0.000 0.846 77 R CB 0.914 30.479 30.300 -1.225 0.000 1.147 77 R HN 0.631 nan 8.270 nan 0.000 0.447 78 Q N 2.792 122.494 119.800 -0.164 0.000 2.321 78 Q HA 0.268 4.613 4.340 0.008 0.000 0.270 78 Q C -0.573 175.361 176.000 -0.110 0.000 1.032 78 Q CA -0.947 54.802 55.803 -0.090 0.000 0.784 78 Q CB 1.995 30.720 28.738 -0.022 0.000 1.264 78 Q HN 0.671 nan 8.270 nan 0.000 0.448 79 N N 1.416 120.057 118.700 -0.098 0.000 2.696 79 N HA -0.272 4.473 4.740 0.008 0.000 0.249 79 N C 0.614 176.055 175.510 -0.114 0.000 1.090 79 N CA 1.440 54.439 53.050 -0.086 0.000 0.716 79 N CB -1.075 37.380 38.487 -0.053 0.000 1.020 79 N HN 1.167 nan 8.380 nan 0.000 0.548 80 G N -2.325 106.363 108.800 -0.186 0.000 2.195 80 G HA2 -0.299 3.666 3.960 0.008 0.000 0.246 80 G HA3 -0.299 3.666 3.960 0.008 0.000 0.246 80 G C -0.014 174.706 174.900 -0.299 0.000 0.984 80 G CA 0.446 45.405 45.100 -0.235 0.000 0.633 80 G HN 0.529 nan 8.290 nan 0.000 0.525 81 S N 0.058 115.611 115.700 -0.245 0.000 2.462 81 S HA 0.602 5.077 4.470 0.008 0.000 0.294 81 S C -0.273 174.210 174.600 -0.196 0.000 1.144 81 S CA -0.580 57.525 58.200 -0.159 0.000 1.088 81 S CB 0.893 64.069 63.200 -0.040 0.000 1.009 81 S HN 0.348 nan 8.310 nan 0.000 0.484 82 W N 1.695 123.004 121.300 0.015 0.000 2.261 82 W HA 0.525 5.190 4.660 0.009 0.000 0.323 82 W C 1.071 177.623 176.519 0.055 0.000 1.243 82 W CA -0.397 56.965 57.345 0.028 0.000 1.210 82 W CB 0.499 29.965 29.460 0.010 0.000 1.149 82 W HN 0.844 nan 8.180 nan 0.000 0.562 83 G N 2.326 111.354 108.800 0.380 0.000 2.509 83 G HA2 0.439 4.404 3.960 0.008 0.000 0.269 83 G HA3 0.439 4.404 3.960 0.008 0.000 0.269 83 G C -2.433 172.607 174.900 0.233 0.000 1.416 83 G CA -1.155 44.100 45.100 0.258 0.000 1.052 83 G HN 0.238 nan 8.290 nan 0.000 0.542 84 P HA 0.160 nan 4.420 nan 0.000 0.271 84 P C -0.383 177.020 177.300 0.172 0.000 1.220 84 P CA 0.128 63.314 63.100 0.144 0.000 0.768 84 P CB 0.879 32.646 31.700 0.111 0.000 0.848 85 E N 2.064 122.341 120.200 0.129 0.000 2.373 85 E HA 0.093 4.448 4.350 0.008 0.000 0.267 85 E C -0.155 176.529 176.600 0.139 0.000 1.032 85 E CA -0.059 56.420 56.400 0.131 0.000 0.889 85 E CB 0.579 30.316 29.700 0.062 0.000 0.984 85 E HN 0.427 nan 8.360 nan 0.000 0.425 86 E N 2.775 123.088 120.200 0.189 0.000 2.092 86 E HA 0.244 4.599 4.350 0.008 0.000 0.271 86 E C -0.653 176.011 176.600 0.108 0.000 0.919 86 E CA -0.358 56.137 56.400 0.158 0.000 0.760 86 E CB 1.270 31.115 29.700 0.241 0.000 1.106 86 E HN 0.168 nan 8.360 nan 0.000 0.408 87 R N 2.421 122.959 120.500 0.062 0.000 2.532 87 R HA 0.444 4.789 4.340 0.008 0.000 0.295 87 R C -0.376 175.941 176.300 0.029 0.000 0.968 87 R CA -0.762 55.374 56.100 0.060 0.000 0.916 87 R CB 1.776 32.095 30.300 0.032 0.000 1.124 87 R HN 0.218 nan 8.270 nan 0.000 0.463 88 K N 0.522 120.950 120.400 0.046 0.000 2.397 88 K HA 0.164 4.489 4.320 0.008 0.000 0.253 88 K C 0.256 176.934 176.600 0.131 0.000 0.932 88 K CA -0.429 55.872 56.287 0.022 0.000 0.795 88 K CB 1.563 33.980 32.500 -0.138 0.000 1.159 88 K HN 0.676 nan 8.250 nan 0.000 0.424 89 T N -0.305 114.318 114.554 0.114 0.000 3.188 89 T HA 0.048 4.403 4.350 0.008 0.000 0.250 89 T C 0.256 175.077 174.700 0.202 0.000 1.077 89 T CA -0.106 62.078 62.100 0.140 0.000 0.967 89 T CB -0.416 68.483 68.868 0.052 0.000 1.006 89 T HN 0.559 nan 8.240 nan 0.000 0.552 90 H N 0.998 120.151 119.070 0.139 0.000 2.517 90 H HA 0.535 5.090 4.556 -0.002 0.000 0.317 90 H C -0.814 174.604 175.328 0.150 0.000 1.080 90 H CA -1.127 55.009 56.048 0.146 0.000 1.301 90 H CB 1.200 31.078 29.762 0.195 0.000 1.425 90 H HN 0.183 nan 8.280 nan 0.000 0.471 91 M N 8.773 128.165 119.600 -0.347 0.000 2.063 91 M HA 0.258 4.743 4.480 0.008 0.000 0.348 91 M C -2.292 173.512 176.300 -0.826 0.000 1.180 91 M CA -2.322 52.690 55.300 -0.480 0.000 1.059 91 M CB 1.148 33.559 32.600 -0.316 0.000 1.544 91 M HN 0.398 nan 8.290 nan 0.000 0.447 92 P HA 0.168 nan 4.420 nan 0.000 0.261 92 P C -1.014 175.825 177.300 -0.769 0.000 1.352 92 P CA 0.323 62.867 63.100 -0.926 0.000 0.891 92 P CB -0.223 30.795 31.700 -1.138 0.000 1.383 93 F N -0.138 119.673 119.950 -0.233 0.000 2.556 93 F HA 0.557 5.084 4.527 -0.000 0.000 0.327 93 F C 0.639 176.546 175.800 0.179 0.000 1.059 93 F CA -0.718 57.282 58.000 0.001 0.000 0.953 93 F CB 1.715 40.762 39.000 0.078 0.000 1.227 93 F HN -0.322 nan 8.300 nan 0.000 0.478 94 Q N 0.786 120.840 119.800 0.424 0.000 2.331 94 Q HA 0.335 4.680 4.340 0.008 0.000 0.272 94 Q C -1.294 174.775 176.000 0.116 0.000 1.062 94 Q CA -1.231 54.748 55.803 0.294 0.000 0.806 94 Q CB 2.986 31.816 28.738 0.154 0.000 1.312 94 Q HN 0.466 nan 8.270 nan 0.000 0.431 95 K N 0.409 120.730 120.400 -0.132 0.000 2.484 95 K HA 0.164 4.489 4.320 0.008 0.000 0.280 95 K C 0.854 177.390 176.600 -0.106 0.000 1.013 95 K CA 1.174 57.294 56.287 -0.278 0.000 1.029 95 K CB 0.189 32.451 32.500 -0.397 0.000 0.902 95 K HN 0.938 nan 8.250 nan 0.000 0.481 96 G N 2.271 111.018 108.800 -0.090 0.000 2.179 96 G HA2 -0.228 3.737 3.960 0.008 0.000 0.260 96 G HA3 -0.228 3.737 3.960 0.008 0.000 0.260 96 G C -0.027 174.866 174.900 -0.012 0.000 0.977 96 G CA -0.150 44.919 45.100 -0.051 0.000 0.641 96 G HN 0.406 nan 8.290 nan 0.000 0.533 97 M N 1.101 120.721 119.600 0.034 0.000 2.436 97 M HA 0.442 4.927 4.480 0.008 0.000 0.331 97 M C -2.387 173.972 176.300 0.099 0.000 1.135 97 M CA -2.598 52.739 55.300 0.063 0.000 0.987 97 M CB 1.396 34.051 32.600 0.091 0.000 1.687 97 M HN -0.044 nan 8.290 nan 0.000 0.445 98 P HA 0.416 nan 4.420 nan 0.000 0.274 98 P C -1.307 176.044 177.300 0.085 0.000 1.231 98 P CA -0.053 63.018 63.100 -0.048 0.000 0.790 98 P CB 0.373 32.018 31.700 -0.093 0.000 0.951 99 F N -1.542 118.416 119.950 0.014 0.000 2.626 99 F HA 0.679 5.215 4.527 0.015 0.000 0.311 99 F C -1.319 174.480 175.800 -0.001 0.000 1.088 99 F CA -1.404 56.630 58.000 0.057 0.000 0.949 99 F CB 1.390 40.551 39.000 0.268 0.000 1.322 99 F HN 0.115 nan 8.300 nan 0.000 0.461 100 D N 1.962 122.494 120.400 0.220 0.000 2.505 100 D HA 0.486 5.131 4.640 0.008 0.000 0.250 100 D C -1.896 174.525 176.300 0.201 0.000 1.164 100 D CA -0.273 53.795 54.000 0.113 0.000 0.870 100 D CB 1.635 42.450 40.800 0.024 0.000 1.160 100 D HN 0.713 nan 8.370 nan 0.000 0.549 101 L N 5.132 126.515 121.223 0.268 0.000 2.305 101 L HA 0.578 4.923 4.340 0.008 0.000 0.284 101 L C -1.598 175.244 176.870 -0.046 0.000 1.013 101 L CA -0.777 54.120 54.840 0.095 0.000 0.819 101 L CB 1.194 43.397 42.059 0.241 0.000 1.227 101 L HN 0.599 nan 8.230 nan 0.000 0.417 102 C N 5.789 124.968 119.300 -0.202 0.000 2.369 102 C HA 0.654 5.119 4.460 0.008 0.000 0.322 102 C C -0.744 174.106 174.990 -0.233 0.000 1.258 102 C CA -0.758 58.213 59.018 -0.077 0.000 1.487 102 C CB -0.147 27.593 27.740 -0.000 0.000 2.165 102 C HN 0.701 nan 8.230 nan 0.000 0.483 103 F N 5.793 125.817 119.950 0.124 0.000 2.427 103 F HA 0.620 5.148 4.527 0.001 0.000 0.346 103 F C -0.005 175.882 175.800 0.146 0.000 1.120 103 F CA -0.677 57.421 58.000 0.163 0.000 1.033 103 F CB 1.383 40.515 39.000 0.220 0.000 1.126 103 F HN 0.387 nan 8.300 nan 0.000 0.462 104 L N 4.719 126.100 121.223 0.262 0.000 2.313 104 L HA 0.656 5.000 4.340 0.008 0.000 0.283 104 L C -1.044 175.853 176.870 0.045 0.000 1.013 104 L CA -0.638 54.282 54.840 0.133 0.000 0.816 104 L CB 1.542 43.640 42.059 0.065 0.000 1.236 104 L HN 0.354 nan 8.230 nan 0.000 0.419 105 V N 5.899 125.756 119.914 -0.096 0.000 2.385 105 V HA 0.416 4.541 4.120 0.008 0.000 0.269 105 V C 0.212 176.102 176.094 -0.340 0.000 1.043 105 V CA -0.356 61.697 62.300 -0.412 0.000 0.906 105 V CB 0.763 32.236 31.823 -0.584 0.000 0.995 105 V HN 0.837 nan 8.190 nan 0.000 0.467 106 Q N 2.213 121.832 119.800 -0.302 0.000 2.486 106 Q HA 0.368 4.713 4.340 0.008 0.000 0.274 106 Q C 1.193 177.159 176.000 -0.056 0.000 1.076 106 Q CA -0.227 55.484 55.803 -0.153 0.000 0.872 106 Q CB 1.773 30.462 28.738 -0.082 0.000 1.383 106 Q HN 0.780 nan 8.270 nan 0.000 0.478 107 S N -0.749 114.987 115.700 0.059 0.000 2.402 107 S HA -0.149 4.326 4.470 0.008 0.000 0.229 107 S C 1.701 176.501 174.600 0.334 0.000 1.021 107 S CA 1.521 59.848 58.200 0.211 0.000 0.974 107 S CB -0.196 63.098 63.200 0.156 0.000 0.800 107 S HN 0.632 nan 8.310 nan 0.000 0.484 108 S N 1.176 117.016 115.700 0.233 0.000 2.512 108 S HA 0.244 4.719 4.470 0.008 0.000 0.216 108 S C -0.106 174.568 174.600 0.124 0.000 1.006 108 S CA 0.053 58.425 58.200 0.287 0.000 0.915 108 S CB -0.144 63.199 63.200 0.239 0.000 0.824 108 S HN 0.710 nan 8.310 nan 0.000 0.497 109 D N -0.379 119.875 120.400 -0.243 0.000 2.639 109 D HA 0.404 5.049 4.640 0.008 0.000 0.271 109 D C -1.307 174.609 176.300 -0.640 0.000 1.254 109 D CA -0.827 52.801 54.000 -0.620 0.000 0.810 109 D CB -0.123 40.415 40.800 -0.436 0.000 1.351 109 D HN 0.069 nan 8.370 nan 0.000 0.427 110 F N 0.158 119.829 119.950 -0.465 0.000 2.385 110 F HA 0.415 4.942 4.527 -0.000 0.000 0.336 110 F C 1.019 176.749 175.800 -0.117 0.000 1.100 110 F CA -0.371 57.527 58.000 -0.171 0.000 1.116 110 F CB 1.224 40.188 39.000 -0.061 0.000 1.166 110 F HN -0.190 nan 8.300 nan 0.000 0.511 111 K N 2.366 122.847 120.400 0.136 0.000 2.164 111 K HA 0.618 4.943 4.320 0.008 0.000 0.258 111 K C -1.067 175.597 176.600 0.108 0.000 0.951 111 K CA -0.689 55.644 56.287 0.076 0.000 0.844 111 K CB 2.263 34.775 32.500 0.019 0.000 1.099 111 K HN 0.325 nan 8.250 nan 0.000 0.435 112 V N 4.081 124.027 119.914 0.053 0.000 2.407 112 V HA 0.320 4.445 4.120 0.008 0.000 0.291 112 V C -0.636 175.418 176.094 -0.066 0.000 1.018 112 V CA -0.826 61.408 62.300 -0.110 0.000 0.842 112 V CB 1.415 33.188 31.823 -0.084 0.000 0.996 112 V HN 0.653 nan 8.190 nan 0.000 0.426 113 M N 5.305 124.821 119.600 -0.139 0.000 2.363 113 M HA 0.590 5.075 4.480 0.008 0.000 0.343 113 M C -0.592 175.635 176.300 -0.120 0.000 1.165 113 M CA -0.309 54.952 55.300 -0.065 0.000 1.046 113 M CB 1.792 34.368 32.600 -0.040 0.000 1.648 113 M HN 0.351 nan 8.290 nan 0.000 0.452 114 V N 4.460 124.311 119.914 -0.105 0.000 2.444 114 V HA 0.378 4.503 4.120 0.008 0.000 0.294 114 V C -0.173 175.844 176.094 -0.129 0.000 1.022 114 V CA -0.983 61.196 62.300 -0.202 0.000 0.850 114 V CB 1.597 33.108 31.823 -0.519 0.000 0.992 114 V HN 0.923 nan 8.190 nan 0.000 0.426 115 N N 4.072 122.736 118.700 -0.061 0.000 2.716 115 N HA -0.229 4.516 4.740 0.008 0.000 0.250 115 N C 1.208 176.709 175.510 -0.016 0.000 1.033 115 N CA 1.483 54.519 53.050 -0.022 0.000 0.727 115 N CB -1.019 37.449 38.487 -0.032 0.000 0.950 115 N HN 1.560 nan 8.380 nan 0.000 0.541 116 G N -1.882 106.911 108.800 -0.011 0.000 2.179 116 G HA2 -0.302 3.663 3.960 0.008 0.000 0.260 116 G HA3 -0.302 3.663 3.960 0.008 0.000 0.260 116 G C -0.047 174.854 174.900 0.001 0.000 0.977 116 G CA 0.461 45.561 45.100 -0.000 0.000 0.641 116 G HN 0.421 nan 8.290 nan 0.000 0.533 117 I N 0.923 121.491 120.570 -0.002 0.000 2.404 117 I HA 0.478 4.653 4.170 0.008 0.000 0.293 117 I C 0.599 176.741 176.117 0.043 0.000 0.992 117 I CA -1.753 59.558 61.300 0.018 0.000 1.149 117 I CB 1.315 39.330 38.000 0.024 0.000 1.315 117 I HN 0.151 nan 8.210 nan 0.000 0.446 118 L N 5.924 127.175 121.223 0.047 0.000 2.559 118 L HA -0.026 4.319 4.340 0.008 0.000 0.274 118 L C 0.256 177.212 176.870 0.143 0.000 1.205 118 L CA 0.867 55.747 54.840 0.066 0.000 0.907 118 L CB 0.041 42.118 42.059 0.030 0.000 1.153 118 L HN 0.549 nan 8.230 nan 0.000 0.490 119 F N 6.222 126.167 119.950 -0.009 0.000 2.390 119 F HA 0.366 4.947 4.527 0.090 0.000 0.281 119 F C 0.293 176.132 175.800 0.064 0.000 1.016 119 F CA 0.891 58.909 58.000 0.030 0.000 1.286 119 F CB 0.346 39.364 39.000 0.030 0.000 1.134 119 F HN 0.312 nan 8.300 nan 0.000 0.597 120 V N 0.021 119.888 119.914 -0.077 0.000 3.147 120 V HA 0.605 4.730 4.120 0.008 0.000 0.306 120 V C -1.482 174.601 176.094 -0.018 0.000 1.209 120 V CA -0.948 61.259 62.300 -0.155 0.000 1.023 120 V CB 1.279 33.005 31.823 -0.162 0.000 1.059 120 V HN 0.402 nan 8.190 nan 0.000 0.435 121 Q N 1.326 121.079 119.800 -0.079 0.000 2.297 121 Q HA 0.757 5.102 4.340 0.008 0.000 0.268 121 Q C -1.473 174.458 176.000 -0.115 0.000 1.045 121 Q CA -0.673 55.055 55.803 -0.125 0.000 0.861 121 Q CB 2.116 30.689 28.738 -0.275 0.000 1.344 121 Q HN 1.016 nan 8.270 nan 0.000 0.452 122 Y N 1.579 121.674 120.300 -0.342 0.000 2.332 122 Y HA 0.486 5.009 4.550 -0.044 0.000 0.325 122 Y C -1.682 174.007 175.900 -0.353 0.000 1.054 122 Y CA -1.571 56.302 58.100 -0.378 0.000 1.119 122 Y CB 1.025 39.088 38.460 -0.662 0.000 1.168 122 Y HN 0.710 nan 8.280 nan 0.000 0.439 123 F N 5.075 124.728 119.950 -0.495 0.000 2.529 123 F HA 0.133 4.665 4.527 0.009 0.000 0.365 123 F C 0.964 176.533 175.800 -0.384 0.000 1.102 123 F CA 0.100 57.865 58.000 -0.392 0.000 1.271 123 F CB 0.294 39.134 39.000 -0.266 0.000 1.120 123 F HN 0.429 nan 8.300 nan 0.000 0.579 124 H N 4.325 123.501 119.070 0.177 0.000 2.964 124 H HA 0.119 4.687 4.556 0.021 0.000 0.328 124 H C 0.898 176.304 175.328 0.129 0.000 1.030 124 H CA 0.495 56.664 56.048 0.202 0.000 1.445 124 H CB 0.720 30.621 29.762 0.232 0.000 1.449 124 H HN 0.634 nan 8.280 nan 0.000 0.581 125 R N 1.700 122.372 120.500 0.285 0.000 2.225 125 R HA 0.133 4.478 4.340 0.008 0.000 0.194 125 R C 0.428 176.832 176.300 0.174 0.000 0.957 125 R CA 0.317 56.528 56.100 0.184 0.000 1.042 125 R CB 0.771 31.181 30.300 0.183 0.000 1.004 125 R HN 0.405 nan 8.270 nan 0.000 0.509 126 V N -1.541 118.503 119.914 0.217 0.000 3.102 126 V HA 0.566 4.691 4.120 0.008 0.000 0.312 126 V C -2.813 173.337 176.094 0.093 0.000 1.135 126 V CA -3.150 59.228 62.300 0.132 0.000 1.022 126 V CB 1.906 33.803 31.823 0.122 0.000 1.056 126 V HN -0.164 nan 8.190 nan 0.000 0.436 127 P HA 0.205 nan 4.420 nan 0.000 0.266 127 P C 0.303 177.476 177.300 -0.211 0.000 1.215 127 P CA -0.010 62.994 63.100 -0.159 0.000 0.763 127 P CB 0.001 31.601 31.700 -0.167 0.000 0.806 128 F N 2.679 122.526 119.950 -0.172 0.000 2.365 128 F HA -0.147 4.384 4.527 0.007 0.000 0.300 128 F C 2.087 177.845 175.800 -0.070 0.000 1.090 128 F CA 0.884 58.799 58.000 -0.142 0.000 1.408 128 F CB -1.491 37.285 39.000 -0.373 0.000 1.060 128 F HN 0.455 nan 8.300 nan 0.000 0.534 129 H N 0.995 119.856 119.070 -0.347 0.000 2.518 129 H HA 0.048 4.608 4.556 0.008 0.000 0.289 129 H C 1.282 176.596 175.328 -0.022 0.000 1.051 129 H CA 1.222 57.197 56.048 -0.122 0.000 1.280 129 H CB -0.602 29.008 29.762 -0.254 0.000 1.380 129 H HN 0.384 nan 8.280 nan 0.000 0.566 130 R N 0.955 121.128 120.500 -0.545 0.000 2.313 130 R HA 0.171 4.516 4.340 0.008 0.000 0.199 130 R C 0.075 176.324 176.300 -0.085 0.000 0.958 130 R CA -0.027 55.875 56.100 -0.329 0.000 1.047 130 R CB 0.591 30.672 30.300 -0.365 0.000 0.955 130 R HN 0.051 nan 8.270 nan 0.000 0.481 131 V N 3.240 123.171 119.914 0.028 0.000 2.455 131 V HA -0.002 4.123 4.120 0.008 0.000 0.273 131 V C 0.365 176.523 176.094 0.105 0.000 1.045 131 V CA 0.156 62.530 62.300 0.123 0.000 0.976 131 V CB 1.250 33.243 31.823 0.283 0.000 0.993 131 V HN 0.303 nan 8.190 nan 0.000 0.475 132 D N 1.594 122.016 120.400 0.036 0.000 2.527 132 D HA 0.124 4.769 4.640 0.008 0.000 0.224 132 D C 0.202 176.478 176.300 -0.041 0.000 1.217 132 D CA -0.100 53.899 54.000 -0.002 0.000 0.819 132 D CB 0.742 41.506 40.800 -0.060 0.000 1.061 132 D HN 0.450 nan 8.370 nan 0.000 0.515 133 T N 0.861 115.403 114.554 -0.021 0.000 2.952 133 T HA 0.469 4.824 4.350 0.008 0.000 0.305 133 T C -0.897 173.802 174.700 -0.001 0.000 1.064 133 T CA -0.642 61.410 62.100 -0.081 0.000 1.008 133 T CB 2.216 70.917 68.868 -0.278 0.000 1.078 133 T HN 0.153 nan 8.240 nan 0.000 0.459 134 I N 2.429 123.002 120.570 0.006 0.000 2.404 134 I HA 0.721 4.896 4.170 0.008 0.000 0.293 134 I C -0.476 175.569 176.117 -0.119 0.000 0.992 134 I CA -0.245 60.967 61.300 -0.146 0.000 1.149 134 I CB 1.210 39.144 38.000 -0.111 0.000 1.315 134 I HN 0.628 nan 8.210 nan 0.000 0.446 135 S N 6.211 121.814 115.700 -0.162 0.000 2.526 135 S HA 0.768 5.243 4.470 0.008 0.000 0.293 135 S C -1.323 173.255 174.600 -0.036 0.000 1.092 135 S CA -0.465 57.693 58.200 -0.071 0.000 0.980 135 S CB 1.713 64.888 63.200 -0.040 0.000 1.048 135 S HN 0.438 nan 8.310 nan 0.000 0.483 136 V N 4.695 124.646 119.914 0.061 0.000 2.638 136 V HA 0.629 4.754 4.120 0.008 0.000 0.306 136 V C -0.716 175.439 176.094 0.102 0.000 1.052 136 V CA -0.864 61.489 62.300 0.089 0.000 0.885 136 V CB 1.629 33.527 31.823 0.124 0.000 0.999 136 V HN 1.023 nan 8.190 nan 0.000 0.424 137 N N 2.469 121.233 118.700 0.107 0.000 2.647 137 N HA 0.925 5.669 4.740 0.008 0.000 0.266 137 N C -0.087 175.494 175.510 0.118 0.000 1.373 137 N CA 0.101 53.208 53.050 0.095 0.000 0.807 137 N CB 2.105 40.639 38.487 0.078 0.000 1.513 137 N HN 1.188 nan 8.380 nan 0.000 0.505 138 G N -0.631 108.221 108.800 0.087 0.000 2.445 138 G HA2 -0.131 3.834 3.960 0.008 0.000 0.212 138 G HA3 -0.131 3.834 3.960 0.008 0.000 0.212 138 G C -0.868 174.073 174.900 0.069 0.000 1.217 138 G CA -0.198 44.958 45.100 0.093 0.000 1.002 138 G HN 0.871 nan 8.290 nan 0.000 0.574 139 S N 0.329 116.083 115.700 0.090 0.000 3.983 139 S HA 0.526 5.000 4.470 0.008 0.000 0.194 139 S C -0.032 174.520 174.600 -0.080 0.000 1.464 139 S CA 0.515 58.722 58.200 0.013 0.000 1.021 139 S CB 0.131 63.342 63.200 0.017 0.000 1.424 139 S HN 1.556 nan 8.310 nan 0.000 0.473 140 V N 2.357 122.201 119.914 -0.117 0.000 3.049 140 V HA 0.581 4.706 4.120 0.008 0.000 0.309 140 V C -1.570 174.449 176.094 -0.125 0.000 1.148 140 V CA -0.961 61.215 62.300 -0.207 0.000 0.990 140 V CB 2.382 33.939 31.823 -0.444 0.000 1.039 140 V HN 0.620 nan 8.190 nan 0.000 0.430 141 Q N 4.716 124.436 119.800 -0.133 0.000 2.348 141 Q HA 0.794 5.139 4.340 0.008 0.000 0.271 141 Q C -1.714 174.184 176.000 -0.171 0.000 1.067 141 Q CA -0.938 54.792 55.803 -0.123 0.000 0.839 141 Q CB 2.722 31.397 28.738 -0.106 0.000 1.354 141 Q HN 0.684 nan 8.270 nan 0.000 0.447 142 L N 1.413 122.541 121.223 -0.159 0.000 2.329 142 L HA 0.368 4.713 4.340 0.008 0.000 0.279 142 L C 0.375 177.134 176.870 -0.185 0.000 1.014 142 L CA -0.501 54.217 54.840 -0.204 0.000 0.814 142 L CB 2.119 44.073 42.059 -0.174 0.000 1.257 142 L HN 0.850 nan 8.230 nan 0.000 0.424 143 S N 1.038 116.604 115.700 -0.224 0.000 2.427 143 S HA 0.120 4.595 4.470 0.008 0.000 0.224 143 S C -0.520 174.087 174.600 0.013 0.000 1.047 143 S CA 0.551 58.688 58.200 -0.106 0.000 0.953 143 S CB 0.253 63.397 63.200 -0.094 0.000 0.824 143 S HN 0.616 nan 8.310 nan 0.000 0.502 144 Y N -1.145 119.076 120.300 -0.132 0.000 2.641 144 Y HA 0.702 5.258 4.550 0.010 0.000 0.333 144 Y C -1.836 174.010 175.900 -0.090 0.000 1.174 144 Y CA -1.626 56.412 58.100 -0.102 0.000 1.057 144 Y CB 0.539 38.951 38.460 -0.080 0.000 1.322 144 Y HN -0.105 nan 8.280 nan 0.000 0.457 145 I N 3.367 124.030 120.570 0.154 0.000 2.436 145 I HA 0.658 4.833 4.170 0.008 0.000 0.289 145 I C -0.635 175.489 176.117 0.013 0.000 1.010 145 I CA -0.663 60.674 61.300 0.062 0.000 1.098 145 I CB 2.166 40.232 38.000 0.110 0.000 1.266 145 I HN 0.830 nan 8.210 nan 0.000 0.434 146 S N 5.106 120.721 115.700 -0.142 0.000 2.599 146 S HA 0.774 5.249 4.470 0.008 0.000 0.287 146 S C -1.105 173.181 174.600 -0.523 0.000 1.105 146 S CA -0.709 57.363 58.200 -0.213 0.000 0.899 146 S CB 1.834 65.067 63.200 0.054 0.000 1.100 146 S HN 0.297 nan 8.310 nan 0.000 0.482 147 F N 0.646 120.678 119.950 0.137 0.000 2.518 147 F HA 0.720 5.251 4.527 0.007 0.000 0.323 147 F C 0.239 176.097 175.800 0.097 0.000 1.129 147 F CA -0.422 57.662 58.000 0.139 0.000 0.920 147 F CB 2.228 41.302 39.000 0.123 0.000 1.160 147 F HN 0.569 nan 8.300 nan 0.000 0.440 148 Q N 0.000 119.941 119.800 0.235 0.000 2.315 148 Q HA 0.000 4.345 4.340 0.008 0.000 0.214 148 Q CA 0.000 55.892 55.803 0.149 0.000 1.022 148 Q CB 0.000 28.802 28.738 0.107 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481