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 3i56_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.694 174.700 -0.010 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 2 S N 1.326 117.020 115.700 -0.011 0.000 2.687 2 S HA 0.542 5.012 4.470 -0.000 0.000 0.283 2 S C 1.293 175.883 174.600 -0.017 0.000 1.170 2 S CA -0.923 57.270 58.200 -0.011 0.000 1.008 2 S CB 1.961 65.157 63.200 -0.007 0.000 1.026 2 S HN 0.825 nan 8.310 nan 0.000 0.541 3 K N 0.947 121.337 120.400 -0.017 0.000 2.063 3 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 3 K C 2.038 178.616 176.600 -0.036 0.000 1.048 3 K CA 1.557 57.829 56.287 -0.024 0.000 0.928 3 K CB -0.296 32.194 32.500 -0.015 0.000 0.713 3 K HN 0.717 nan 8.250 nan 0.000 0.442 4 K N 0.639 121.027 120.400 -0.020 0.000 2.097 4 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 4 K C 2.029 178.610 176.600 -0.031 0.000 1.049 4 K CA 1.546 57.825 56.287 -0.014 0.000 0.933 4 K CB 0.008 32.514 32.500 0.010 0.000 0.717 4 K HN -0.090 nan 8.250 nan 0.000 0.442 5 K N 0.871 121.254 120.400 -0.027 0.000 2.228 5 K HA -0.005 4.314 4.320 -0.000 0.000 0.202 5 K C 1.538 178.110 176.600 -0.047 0.000 1.051 5 K CA 1.132 57.403 56.287 -0.027 0.000 0.960 5 K CB 0.153 32.644 32.500 -0.015 0.000 0.743 5 K HN 0.075 nan 8.250 nan 0.000 0.458 6 R N -0.032 120.432 120.500 -0.060 0.000 2.313 6 R HA 0.053 4.392 4.340 -0.000 0.000 0.199 6 R C 1.403 177.633 176.300 -0.117 0.000 0.958 6 R CA 0.249 56.308 56.100 -0.069 0.000 1.047 6 R CB 0.175 30.444 30.300 -0.053 0.000 0.955 6 R HN 0.227 nan 8.270 nan 0.000 0.481 7 Q N 0.531 120.215 119.800 -0.195 0.000 2.291 7 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 7 Q C 0.395 176.177 176.000 -0.364 0.000 0.970 7 Q CA 0.749 56.310 55.803 -0.404 0.000 0.876 7 Q CB 0.042 28.309 28.738 -0.785 0.000 0.935 7 Q HN 0.101 nan 8.270 nan 0.000 0.455 8 R N 0.581 120.985 120.500 -0.161 0.000 2.458 8 R HA 0.149 4.489 4.340 -0.000 0.000 0.303 8 R C 0.930 177.215 176.300 -0.025 0.000 1.013 8 R CA 0.977 57.057 56.100 -0.033 0.000 1.026 8 R CB -0.158 30.143 30.300 0.002 0.000 0.948 8 R HN 0.478 nan 8.270 nan 0.000 0.417 9 G N 1.285 110.092 108.800 0.012 0.000 2.179 9 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 9 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 9 G C 0.644 175.547 174.900 0.005 0.000 0.990 9 G CA 0.414 45.519 45.100 0.009 0.000 0.646 9 G HN 0.609 nan 8.290 nan 0.000 0.517 10 S N -0.190 115.510 115.700 -0.001 0.000 2.548 10 S HA 0.321 4.791 4.470 -0.000 0.000 0.215 10 S C 1.554 176.189 174.600 0.060 0.000 0.976 10 S CA 1.199 59.401 58.200 0.004 0.000 0.908 10 S CB 0.309 63.479 63.200 -0.050 0.000 0.781 10 S HN 1.457 nan 8.310 nan 0.000 0.519 11 R N 0.479 121.040 120.500 0.102 0.000 1.206 11 R HA -0.301 4.038 4.340 -0.000 0.000 0.020 11 R C 1.420 177.814 176.300 0.156 0.000 0.960 11 R CA 2.797 58.960 56.100 0.106 0.000 1.963 11 R CB -2.682 27.644 30.300 0.044 0.000 0.163 11 R HN 0.647 nan 8.270 nan 0.000 0.724 12 T N -2.188 112.447 114.554 0.135 0.000 3.113 12 T HA 0.067 4.417 4.350 -0.000 0.000 0.256 12 T C 0.615 175.436 174.700 0.203 0.000 1.131 12 T CA 0.973 63.155 62.100 0.136 0.000 1.074 12 T CB -0.393 68.531 68.868 0.094 0.000 0.944 12 T HN 0.650 nan 8.240 nan 0.000 0.516 13 H N 1.054 120.137 119.070 0.022 0.000 2.690 13 H HA -0.219 4.336 4.556 -0.000 0.000 0.309 13 H C 1.520 176.861 175.328 0.022 0.000 1.138 13 H CA 0.428 56.488 56.048 0.020 0.000 1.142 13 H CB -1.611 28.164 29.762 0.021 0.000 1.410 13 H HN 0.807 nan 8.280 nan 0.000 0.409 14 G N -1.561 107.298 108.800 0.097 0.000 2.179 14 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 14 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 14 G C 1.231 176.175 174.900 0.073 0.000 0.977 14 G CA 0.547 45.686 45.100 0.065 0.000 0.641 14 G HN 0.788 nan 8.290 nan 0.000 0.533 15 G N -0.389 108.464 108.800 0.089 0.000 2.598 15 G HA2 0.469 4.429 3.960 -0.000 0.000 0.215 15 G HA3 0.469 4.429 3.960 -0.000 0.000 0.215 15 G C 1.773 176.707 174.900 0.056 0.000 1.131 15 G CA 1.738 46.886 45.100 0.081 0.000 0.785 15 G HN 2.119 nan 8.290 nan 0.000 0.539 16 G N -0.538 108.291 108.800 0.049 0.000 2.848 16 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.246 16 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.246 16 G C 0.490 175.410 174.900 0.033 0.000 1.374 16 G CA 0.445 45.566 45.100 0.035 0.000 0.982 16 G HN 1.146 nan 8.290 nan 0.000 0.563 17 S N 0.805 116.513 115.700 0.013 0.000 2.580 17 S HA 0.386 4.856 4.470 -0.000 0.000 0.274 17 S C 1.594 176.205 174.600 0.018 0.000 1.329 17 S CA 0.827 59.039 58.200 0.021 0.000 1.036 17 S CB 0.626 63.816 63.200 -0.017 0.000 0.919 17 S HN 1.391 nan 8.310 nan 0.000 0.515 18 H N 3.619 122.671 119.070 -0.029 0.000 2.546 18 H HA 0.162 4.718 4.556 -0.000 0.000 0.277 18 H C 0.779 176.074 175.328 -0.054 0.000 1.004 18 H CA 0.997 57.026 56.048 -0.033 0.000 1.231 18 H CB 0.031 29.781 29.762 -0.020 0.000 1.382 18 H HN 0.630 nan 8.280 nan 0.000 0.580 19 K N 0.235 120.357 120.400 -0.464 0.000 2.444 19 K HA 0.025 4.345 4.320 -0.000 0.000 0.193 19 K C 1.010 177.428 176.600 -0.303 0.000 1.024 19 K CA -0.081 55.943 56.287 -0.439 0.000 1.077 19 K CB 0.418 32.736 32.500 -0.303 0.000 0.833 19 K HN 0.248 nan 8.250 nan 0.000 0.517 20 N N 1.406 119.931 118.700 -0.292 0.000 2.187 20 N HA -0.035 4.705 4.740 -0.000 0.000 0.190 20 N C 0.347 175.494 175.510 -0.605 0.000 1.052 20 N CA 0.847 53.614 53.050 -0.471 0.000 0.863 20 N CB -0.101 38.161 38.487 -0.375 0.000 1.041 20 N HN -0.025 nan 8.380 nan 0.000 0.447 21 R N 1.994 122.316 120.500 -0.296 0.000 3.572 21 R HA 0.096 4.436 4.340 -0.000 0.000 0.186 21 R C 0.703 176.973 176.300 -0.051 0.000 1.727 21 R CA 0.227 56.285 56.100 -0.069 0.000 1.267 21 R CB 0.130 30.448 30.300 0.030 0.000 1.318 21 R HN 0.237 nan 8.270 nan 0.000 0.718 22 R N -0.331 120.133 120.500 -0.060 0.000 2.120 22 R HA 0.335 4.675 4.340 -0.000 0.000 0.117 22 R C 1.210 177.522 176.300 0.021 0.000 1.688 22 R CA -0.150 55.930 56.100 -0.033 0.000 1.540 22 R CB -0.137 30.122 30.300 -0.067 0.000 1.245 22 R HN 0.428 nan 8.270 nan 0.000 0.482 23 G N -0.691 108.123 108.800 0.025 0.000 2.695 23 G HA2 0.339 4.299 3.960 -0.000 0.000 0.213 23 G HA3 0.339 4.299 3.960 -0.000 0.000 0.213 23 G C 0.426 175.364 174.900 0.064 0.000 1.406 23 G CA 0.195 45.317 45.100 0.036 0.000 1.049 23 G HN 0.478 nan 8.290 nan 0.000 0.573 24 A N -0.844 122.006 122.820 0.049 0.000 2.209 24 A HA 0.216 4.536 4.320 -0.000 0.000 0.212 24 A C 2.331 179.955 177.584 0.067 0.000 1.158 24 A CA 1.746 53.815 52.037 0.053 0.000 0.742 24 A CB -0.702 18.322 19.000 0.039 0.000 0.790 24 A HN 0.885 nan 8.150 nan 0.000 0.472 25 G N -1.344 107.497 108.800 0.068 0.000 2.422 25 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 25 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 25 G C 1.455 176.424 174.900 0.116 0.000 1.140 25 G CA 1.149 46.289 45.100 0.066 0.000 0.775 25 G HN 0.676 nan 8.290 nan 0.000 0.545 26 H N 0.892 119.966 119.070 0.006 0.000 2.491 26 H HA 0.142 4.698 4.556 -0.000 0.000 0.290 26 H C 2.381 177.722 175.328 0.020 0.000 1.050 26 H CA 0.809 56.861 56.048 0.006 0.000 1.309 26 H CB 0.111 29.872 29.762 -0.003 0.000 1.392 26 H HN 0.317 nan 8.280 nan 0.000 0.554 27 R N -1.218 119.293 120.500 0.019 0.000 2.334 27 R HA 0.211 4.551 4.340 -0.000 0.000 0.212 27 R C 0.807 177.134 176.300 0.045 0.000 0.897 27 R CA 0.501 56.581 56.100 -0.034 0.000 1.056 27 R CB 0.690 30.979 30.300 -0.019 0.000 1.046 27 R HN 0.340 nan 8.270 nan 0.000 0.513 28 G N 1.194 110.053 108.800 0.098 0.000 2.212 28 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.255 28 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.255 28 G C 0.324 175.369 174.900 0.242 0.000 1.062 28 G CA 0.055 45.273 45.100 0.197 0.000 0.815 28 G HN 0.739 nan 8.290 nan 0.000 0.497 29 G N -1.701 107.176 108.800 0.129 0.000 2.587 29 G HA2 0.204 4.164 3.960 -0.000 0.000 0.686 29 G HA3 0.204 4.164 3.960 -0.000 0.000 0.686 29 G C -0.370 174.570 174.900 0.066 0.000 1.236 29 G CA -0.162 45.000 45.100 0.103 0.000 0.820 29 G HN 0.824 nan 8.290 nan 0.000 0.645 30 R N 0.834 121.362 120.500 0.048 0.000 2.298 30 R HA 0.510 4.850 4.340 -0.000 0.000 0.310 30 R C 1.375 177.691 176.300 0.027 0.000 1.068 30 R CA 1.204 57.323 56.100 0.032 0.000 0.957 30 R CB 0.858 31.174 30.300 0.026 0.000 1.003 30 R HN 2.300 nan 8.270 nan 0.000 0.454 31 G N 2.960 111.775 108.800 0.024 0.000 2.531 31 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.274 31 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.274 31 G C 0.186 175.104 174.900 0.030 0.000 1.159 31 G CA 0.210 45.324 45.100 0.023 0.000 0.969 31 G HN 0.629 nan 8.290 nan 0.000 0.554 32 D N 2.366 122.781 120.400 0.024 0.000 2.324 32 D HA 0.442 5.082 4.640 -0.000 0.000 0.235 32 D C 1.509 177.777 176.300 -0.054 0.000 1.095 32 D CA 1.004 55.011 54.000 0.012 0.000 0.871 32 D CB -0.536 40.265 40.800 0.002 0.000 0.906 32 D HN 0.903 nan 8.370 nan 0.000 0.522 33 A N -0.241 122.569 122.820 -0.017 0.000 2.566 33 A HA 0.372 4.692 4.320 -0.000 0.000 0.245 33 A C 1.555 179.098 177.584 -0.068 0.000 1.056 33 A CA 0.825 52.857 52.037 -0.008 0.000 0.757 33 A CB -0.123 18.907 19.000 0.049 0.000 0.979 33 A HN 0.387 nan 8.150 nan 0.000 0.508 34 G N 2.442 111.194 108.800 -0.080 0.000 2.136 34 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 34 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 34 G C 0.682 175.418 174.900 -0.274 0.000 0.989 34 G CA 0.712 45.684 45.100 -0.213 0.000 0.682 34 G HN 1.541 nan 8.290 nan 0.000 0.522 35 R N 0.663 120.998 120.500 -0.275 0.000 2.377 35 R HA 0.123 4.463 4.340 -0.000 0.000 0.207 35 R C 1.451 177.647 176.300 -0.173 0.000 1.075 35 R CA 1.899 57.735 56.100 -0.440 0.000 1.035 35 R CB -0.193 29.634 30.300 -0.788 0.000 0.857 35 R HN 0.458 nan 8.270 nan 0.000 0.475 36 D N -1.539 118.816 120.400 -0.074 0.000 2.500 36 D HA 0.109 4.749 4.640 -0.000 0.000 0.217 36 D C 0.586 176.899 176.300 0.022 0.000 1.159 36 D CA -0.199 53.794 54.000 -0.012 0.000 0.828 36 D CB 0.313 41.092 40.800 -0.035 0.000 1.039 36 D HN 0.013 nan 8.370 nan 0.000 0.512 37 K N 0.542 120.979 120.400 0.062 0.000 4.399 37 K HA 0.108 4.428 4.320 -0.000 0.000 0.226 37 K C 1.878 178.637 176.600 0.266 0.000 1.205 37 K CA 0.110 56.485 56.287 0.147 0.000 1.822 37 K CB -0.616 32.018 32.500 0.223 0.000 2.605 37 K HN 0.112 nan 8.250 nan 0.000 0.531 38 H N 1.166 120.339 119.070 0.172 0.000 2.524 38 H HA 0.138 4.693 4.556 -0.000 0.000 0.282 38 H C -0.175 175.304 175.328 0.251 0.000 1.016 38 H CA 0.798 56.970 56.048 0.206 0.000 1.270 38 H CB 0.179 30.015 29.762 0.123 0.000 1.394 38 H HN 0.326 nan 8.280 nan 0.000 0.568 39 E N 0.694 120.847 120.200 -0.079 0.000 3.385 39 E HA 0.115 4.464 4.350 -0.000 0.000 0.206 39 E C 0.248 176.934 176.600 0.144 0.000 0.997 39 E CA -0.473 55.943 56.400 0.027 0.000 1.278 39 E CB -0.008 29.631 29.700 -0.102 0.000 1.165 39 E HN 0.426 nan 8.360 nan 0.000 0.452 40 F N -0.274 119.716 119.950 0.068 0.000 2.293 40 F HA -0.016 4.511 4.527 -0.000 0.000 0.300 40 F C 1.051 176.901 175.800 0.084 0.000 1.086 40 F CA 0.286 58.286 58.000 0.001 0.000 1.375 40 F CB -0.528 38.400 39.000 -0.121 0.000 1.045 40 F HN 0.027 nan 8.300 nan 0.000 0.516 41 H N 2.640 121.259 119.070 -0.752 0.000 3.094 41 H HA -0.048 4.508 4.556 -0.000 0.000 0.320 41 H C 0.314 175.506 175.328 -0.228 0.000 1.000 41 H CA 0.847 56.554 56.048 -0.570 0.000 1.413 41 H CB -0.298 29.130 29.762 -0.556 0.000 1.405 41 H HN 0.468 nan 8.280 nan 0.000 0.586 42 N N 0.889 119.557 118.700 -0.052 0.000 2.725 42 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 42 N C -0.952 174.470 175.510 -0.147 0.000 1.103 42 N CA 0.427 53.426 53.050 -0.085 0.000 0.707 42 N CB -1.200 37.215 38.487 -0.120 0.000 1.043 42 N HN 0.647 nan 8.380 nan 0.000 0.553 43 H N 0.079 119.146 119.070 -0.004 0.000 2.495 43 H HA 0.293 4.849 4.556 -0.000 0.000 0.348 43 H C -0.285 175.057 175.328 0.023 0.000 1.113 43 H CA -0.788 55.265 56.048 0.008 0.000 1.195 43 H CB 1.044 30.816 29.762 0.016 0.000 1.521 43 H HN 0.096 nan 8.280 nan 0.000 0.509 44 E N 4.723 125.015 120.200 0.152 0.000 2.384 44 E HA 0.044 4.394 4.350 -0.000 0.000 0.266 44 E C -1.945 174.708 176.600 0.088 0.000 1.012 44 E CA -1.615 54.840 56.400 0.091 0.000 0.901 44 E CB 0.356 30.093 29.700 0.062 0.000 0.967 44 E HN 0.437 nan 8.360 nan 0.000 0.435 45 P HA -0.054 nan 4.420 nan 0.000 0.267 45 P C -0.259 177.059 177.300 0.029 0.000 1.200 45 P CA 0.209 63.338 63.100 0.048 0.000 0.772 45 P CB 0.593 32.315 31.700 0.037 0.000 0.855 46 L N 1.485 122.717 121.223 0.014 0.000 2.483 46 L HA 0.451 4.791 4.340 -0.000 0.000 0.276 46 L C 1.310 178.183 176.870 0.005 0.000 1.213 46 L CA 0.918 55.760 54.840 0.004 0.000 0.843 46 L CB -0.363 41.691 42.059 -0.009 0.000 1.107 46 L HN 0.830 nan 8.230 nan 0.000 0.487 47 G N 2.180 110.984 108.800 0.006 0.000 2.339 47 G HA2 0.017 3.977 3.960 -0.000 0.000 0.381 47 G HA3 0.017 3.977 3.960 -0.000 0.000 0.381 47 G C -1.651 173.257 174.900 0.013 0.000 1.400 47 G CA -0.970 44.135 45.100 0.009 0.000 1.002 47 G HN 0.434 nan 8.290 nan 0.000 0.633 48 K N 0.069 120.479 120.400 0.016 0.000 2.185 48 K HA 0.663 4.983 4.320 -0.000 0.000 0.269 48 K C -0.506 176.111 176.600 0.028 0.000 0.987 48 K CA -0.485 55.816 56.287 0.022 0.000 0.865 48 K CB 1.751 34.265 32.500 0.024 0.000 1.090 48 K HN 0.468 nan 8.250 nan 0.000 0.450 49 S N 2.173 117.893 115.700 0.032 0.000 2.659 49 S HA 0.628 5.098 4.470 -0.000 0.000 0.312 49 S C -0.098 174.533 174.600 0.052 0.000 1.114 49 S CA 0.291 58.513 58.200 0.037 0.000 1.063 49 S CB 0.707 63.922 63.200 0.025 0.000 0.996 49 S HN 0.941 nan 8.310 nan 0.000 0.478 50 G N 3.861 112.714 108.800 0.087 0.000 2.645 50 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.246 50 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.246 50 G C -0.565 174.471 174.900 0.226 0.000 1.322 50 G CA 0.306 45.499 45.100 0.156 0.000 0.898 50 G HN 1.749 nan 8.290 nan 0.000 0.573 51 F N -1.794 118.157 119.950 0.002 0.000 2.650 51 F HA 0.918 5.445 4.527 -0.000 0.000 0.320 51 F C -0.427 175.374 175.800 0.001 0.000 1.091 51 F CA -1.417 56.584 58.000 0.002 0.000 0.962 51 F CB 1.634 40.635 39.000 0.002 0.000 1.363 51 F HN 0.587 nan 8.300 nan 0.000 0.482 52 K N 1.561 121.881 120.400 -0.133 0.000 2.318 52 K HA 0.521 4.841 4.320 -0.000 0.000 0.249 52 K C -1.090 175.454 176.600 -0.095 0.000 0.942 52 K CA -1.048 55.098 56.287 -0.235 0.000 0.808 52 K CB 2.601 35.047 32.500 -0.089 0.000 1.189 52 K HN 0.644 nan 8.250 nan 0.000 0.428 53 R N 2.167 122.580 120.500 -0.145 0.000 2.428 53 R HA 0.304 4.644 4.340 -0.000 0.000 0.294 53 R C -2.242 174.059 176.300 0.003 0.000 1.000 53 R CA -1.894 54.207 56.100 0.003 0.000 0.960 53 R CB 0.724 31.019 30.300 -0.009 0.000 1.076 53 R HN 0.407 nan 8.270 nan 0.000 0.475 54 P HA -0.062 nan 4.420 nan 0.000 0.264 54 P C -0.152 177.151 177.300 0.004 0.000 1.193 54 P CA 0.248 63.359 63.100 0.018 0.000 0.763 54 P CB 0.694 32.411 31.700 0.029 0.000 0.810 55 Q N 2.603 122.400 119.800 -0.004 0.000 2.197 55 Q HA -0.231 4.109 4.340 -0.000 0.000 0.211 55 Q C 1.565 177.561 176.000 -0.007 0.000 0.993 55 Q CA 2.042 57.839 55.803 -0.011 0.000 0.883 55 Q CB -0.360 28.371 28.738 -0.012 0.000 0.916 55 Q HN 0.635 nan 8.270 nan 0.000 0.418 56 K N -0.319 120.081 120.400 0.000 0.000 2.487 56 K HA 0.070 4.389 4.320 -0.000 0.000 0.192 56 K C 0.998 177.603 176.600 0.009 0.000 1.027 56 K CA 0.518 56.807 56.287 0.003 0.000 1.054 56 K CB 0.541 33.044 32.500 0.005 0.000 0.824 56 K HN -0.019 nan 8.250 nan 0.000 0.510 57 V N 0.818 120.738 119.914 0.011 0.000 3.528 57 V HA 0.064 4.184 4.120 -0.000 0.000 0.294 57 V C 0.083 176.186 176.094 0.015 0.000 1.404 57 V CA -0.223 62.089 62.300 0.019 0.000 1.065 57 V CB -0.204 31.636 31.823 0.029 0.000 0.904 57 V HN 0.265 nan 8.190 nan 0.000 0.435 58 Q N 1.200 121.000 119.800 0.001 0.000 2.278 58 Q HA 0.425 4.765 4.340 -0.000 0.000 0.257 58 Q C -0.544 175.446 176.000 -0.017 0.000 0.928 58 Q CA -0.063 55.733 55.803 -0.012 0.000 0.932 58 Q CB 1.712 30.433 28.738 -0.029 0.000 1.221 58 Q HN 0.524 nan 8.270 nan 0.000 0.434 59 E N 2.107 122.297 120.200 -0.017 0.000 2.174 59 E HA 0.132 4.482 4.350 -0.000 0.000 0.282 59 E C -0.848 175.683 176.600 -0.115 0.000 0.992 59 E CA -0.321 56.056 56.400 -0.039 0.000 0.803 59 E CB 1.369 31.084 29.700 0.025 0.000 1.090 59 E HN 0.369 nan 8.360 nan 0.000 0.396 60 E N 2.521 122.630 120.200 -0.152 0.000 2.113 60 E HA 0.410 4.760 4.350 -0.000 0.000 0.273 60 E C -1.348 175.065 176.600 -0.312 0.000 0.924 60 E CA -0.645 55.644 56.400 -0.186 0.000 0.764 60 E CB 1.138 30.765 29.700 -0.122 0.000 1.104 60 E HN 0.560 nan 8.360 nan 0.000 0.406 61 A N 3.215 125.794 122.820 -0.401 0.000 2.310 61 A HA 0.642 4.962 4.320 -0.000 0.000 0.299 61 A C -0.303 177.114 177.584 -0.278 0.000 1.147 61 A CA -0.300 51.409 52.037 -0.546 0.000 0.818 61 A CB 1.185 19.773 19.000 -0.686 0.000 1.096 61 A HN 0.624 nan 8.150 nan 0.000 0.495 62 A N 2.622 125.309 122.820 -0.221 0.000 2.366 62 A HA 0.580 4.900 4.320 -0.000 0.000 0.322 62 A C 0.616 178.141 177.584 -0.098 0.000 1.397 62 A CA 0.082 52.045 52.037 -0.125 0.000 0.984 62 A CB -0.677 18.269 19.000 -0.091 0.000 1.149 62 A HN 1.245 nan 8.150 nan 0.000 0.540 63 T N 0.290 114.792 114.554 -0.085 0.000 2.928 63 T HA 0.728 5.078 4.350 -0.000 0.000 0.284 63 T C -0.208 174.460 174.700 -0.053 0.000 1.008 63 T CA -0.604 61.457 62.100 -0.065 0.000 1.057 63 T CB 1.224 70.060 68.868 -0.054 0.000 1.018 63 T HN 0.717 nan 8.240 nan 0.000 0.493 64 I N 0.665 121.205 120.570 -0.050 0.000 2.775 64 I HA 0.354 4.524 4.170 -0.000 0.000 0.295 64 I C -1.575 174.526 176.117 -0.028 0.000 1.287 64 I CA -0.815 60.462 61.300 -0.040 0.000 1.029 64 I CB 2.164 40.138 38.000 -0.044 0.000 1.282 64 I HN 0.674 nan 8.210 nan 0.000 0.426 65 D N 5.430 125.821 120.400 -0.015 0.000 2.253 65 D HA 0.195 4.835 4.640 -0.000 0.000 0.249 65 D C 1.275 177.580 176.300 0.008 0.000 1.049 65 D CA -0.173 53.828 54.000 0.000 0.000 0.929 65 D CB 2.415 43.216 40.800 0.002 0.000 1.176 65 D HN 0.460 nan 8.370 nan 0.000 0.437 66 V N 1.392 121.323 119.914 0.028 0.000 2.568 66 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 66 V C 2.225 178.333 176.094 0.023 0.000 1.072 66 V CA 1.486 63.809 62.300 0.039 0.000 1.084 66 V CB -0.683 31.178 31.823 0.064 0.000 0.676 66 V HN 0.566 nan 8.190 nan 0.000 0.469 67 R N 0.672 121.183 120.500 0.018 0.000 2.105 67 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 67 R C 2.415 178.713 176.300 -0.004 0.000 1.135 67 R CA 2.106 58.214 56.100 0.012 0.000 0.967 67 R CB -0.369 29.938 30.300 0.010 0.000 0.861 67 R HN 0.733 nan 8.270 nan 0.000 0.442 68 E N 0.227 120.420 120.200 -0.012 0.000 2.152 68 E HA -0.122 4.227 4.350 -0.000 0.000 0.192 68 E C 1.993 178.568 176.600 -0.042 0.000 0.983 68 E CA 0.983 57.368 56.400 -0.025 0.000 0.818 68 E CB 0.039 29.724 29.700 -0.024 0.000 0.758 68 E HN 0.449 nan 8.360 nan 0.000 0.467 69 I N 0.643 121.190 120.570 -0.039 0.000 2.193 69 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 69 I C 2.219 178.270 176.117 -0.109 0.000 1.084 69 I CA 1.361 62.624 61.300 -0.062 0.000 1.365 69 I CB -0.250 37.732 38.000 -0.030 0.000 1.064 69 I HN 0.053 nan 8.210 nan 0.000 0.410 70 D N 0.756 121.114 120.400 -0.070 0.000 2.178 70 D HA -0.203 4.437 4.640 -0.000 0.000 0.201 70 D C 2.038 178.277 176.300 -0.101 0.000 0.980 70 D CA 1.162 55.116 54.000 -0.077 0.000 0.842 70 D CB 0.144 40.969 40.800 0.041 0.000 0.948 70 D HN 0.306 nan 8.370 nan 0.000 0.472 71 E N -0.760 119.400 120.200 -0.066 0.000 2.285 71 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 71 E C 0.585 177.129 176.600 -0.094 0.000 0.997 71 E CA 0.376 56.745 56.400 -0.052 0.000 0.845 71 E CB 0.229 29.913 29.700 -0.027 0.000 0.782 71 E HN 0.303 nan 8.360 nan 0.000 0.491 72 N N 0.434 119.054 118.700 -0.134 0.000 2.282 72 N HA 0.001 4.741 4.740 -0.000 0.000 0.240 72 N C 1.478 176.852 175.510 -0.227 0.000 1.182 72 N CA 0.202 53.166 53.050 -0.143 0.000 0.874 72 N CB 1.217 39.645 38.487 -0.098 0.000 1.126 72 N HN 0.037 nan 8.380 nan 0.000 0.516 73 V N -0.764 118.921 119.914 -0.381 0.000 2.343 73 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 73 V C 2.497 178.260 176.094 -0.552 0.000 1.051 73 V CA 2.238 64.160 62.300 -0.630 0.000 1.036 73 V CB -1.682 29.440 31.823 -1.168 0.000 0.654 73 V HN 0.285 nan 8.190 nan 0.000 0.451 74 T N -0.828 113.508 114.554 -0.363 0.000 2.904 74 T HA 0.060 4.409 4.350 -0.000 0.000 0.267 74 T C 1.836 176.482 174.700 -0.088 0.000 1.059 74 T CA 1.494 63.503 62.100 -0.152 0.000 1.137 74 T CB -0.578 68.261 68.868 -0.048 0.000 0.879 74 T HN 0.484 nan 8.240 nan 0.000 0.467 75 L N -0.062 121.098 121.223 -0.105 0.000 2.395 75 L HA 0.317 4.657 4.340 -0.000 0.000 0.218 75 L C 1.520 178.351 176.870 -0.066 0.000 1.130 75 L CA 0.473 55.273 54.840 -0.066 0.000 0.826 75 L CB -0.398 41.623 42.059 -0.062 0.000 0.941 75 L HN 0.223 nan 8.230 nan 0.000 0.451 76 L N 0.774 121.937 121.223 -0.101 0.000 2.934 76 L HA 0.215 4.555 4.340 -0.000 0.000 0.233 76 L C 1.725 178.568 176.870 -0.045 0.000 1.358 76 L CA -0.396 54.395 54.840 -0.080 0.000 1.233 76 L CB 0.216 42.206 42.059 -0.115 0.000 1.594 76 L HN 0.115 nan 8.230 nan 0.000 0.439 77 A N 0.285 123.095 122.820 -0.016 0.000 2.168 77 A HA 0.015 4.335 4.320 -0.000 0.000 0.215 77 A C 2.113 179.714 177.584 0.028 0.000 1.152 77 A CA 1.164 53.215 52.037 0.024 0.000 0.716 77 A CB -0.072 18.943 19.000 0.026 0.000 0.794 77 A HN 0.527 nan 8.150 nan 0.000 0.465 78 A N -0.504 122.323 122.820 0.012 0.000 2.276 78 A HA 0.324 4.644 4.320 -0.000 0.000 0.212 78 A C -0.052 177.543 177.584 0.019 0.000 1.230 78 A CA 0.373 52.418 52.037 0.013 0.000 0.844 78 A CB -0.305 18.697 19.000 0.003 0.000 0.860 78 A HN 0.511 nan 8.150 nan 0.000 0.486 79 D N -1.119 119.299 120.400 0.030 0.000 2.533 79 D HA 0.433 5.073 4.640 -0.000 0.000 0.247 79 D C -1.324 175.022 176.300 0.077 0.000 1.056 79 D CA -0.673 53.353 54.000 0.043 0.000 1.054 79 D CB 0.789 41.608 40.800 0.032 0.000 1.400 79 D HN -0.019 nan 8.370 nan 0.000 0.533 80 D N 0.154 120.603 120.400 0.082 0.000 2.417 80 D HA 0.186 4.826 4.640 -0.000 0.000 0.250 80 D C -0.537 175.849 176.300 0.143 0.000 1.166 80 D CA 0.097 54.150 54.000 0.089 0.000 0.881 80 D CB 0.896 41.735 40.800 0.065 0.000 1.164 80 D HN -0.087 nan 8.370 nan 0.000 0.467 81 V N 2.618 122.589 119.914 0.094 0.000 2.240 81 V HA 0.486 4.606 4.120 -0.000 0.000 0.265 81 V C 0.836 176.883 176.094 -0.078 0.000 1.073 81 V CA -0.663 61.647 62.300 0.018 0.000 0.857 81 V CB 0.308 32.133 31.823 0.004 0.000 1.114 81 V HN 0.655 nan 8.190 nan 0.000 0.469 82 A N 4.156 126.929 122.820 -0.078 0.000 2.445 82 A HA 0.563 4.883 4.320 -0.000 0.000 0.270 82 A C 0.763 178.271 177.584 -0.127 0.000 1.495 82 A CA -0.363 51.631 52.037 -0.071 0.000 0.840 82 A CB 0.159 19.146 19.000 -0.022 0.000 1.472 82 A HN 0.868 nan 8.150 nan 0.000 0.541 90 R N 2.670 123.299 120.500 0.216 0.000 2.476 90 R HA 0.857 5.197 4.340 -0.000 0.000 0.305 90 R C -2.298 174.069 176.300 0.112 0.000 0.965 90 R CA -0.690 55.488 56.100 0.130 0.000 0.867 90 R CB 2.154 32.503 30.300 0.081 0.000 1.176 90 R HN 0.585 nan 8.270 nan 0.000 0.447 91 V N 3.967 123.938 119.914 0.094 0.000 2.733 91 V HA 0.232 4.352 4.120 -0.000 0.000 0.306 91 V C -1.508 174.625 176.094 0.066 0.000 1.084 91 V CA -0.783 61.556 62.300 0.066 0.000 0.905 91 V CB 2.157 34.003 31.823 0.038 0.000 1.010 91 V HN 0.824 nan 8.190 nan 0.000 0.424 92 D N 4.603 125.034 120.400 0.052 0.000 2.365 92 D HA 0.253 4.893 4.640 -0.000 0.000 0.237 92 D C 1.030 177.348 176.300 0.030 0.000 1.190 92 D CA 0.020 54.050 54.000 0.050 0.000 0.867 92 D CB 1.774 42.598 40.800 0.040 0.000 1.050 92 D HN 0.305 nan 8.370 nan 0.000 0.491 93 V N 5.037 124.968 119.914 0.028 0.000 2.568 93 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 93 V C 2.327 178.413 176.094 -0.014 0.000 1.072 93 V CA 1.535 63.833 62.300 -0.003 0.000 1.084 93 V CB -0.643 31.159 31.823 -0.035 0.000 0.676 93 V HN 0.586 nan 8.190 nan 0.000 0.469 94 R N 0.333 120.831 120.500 -0.005 0.000 2.193 94 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 94 R C 1.581 177.878 176.300 -0.005 0.000 1.110 94 R CA 1.416 57.514 56.100 -0.005 0.000 0.988 94 R CB -0.228 30.075 30.300 0.006 0.000 0.871 94 R HN 0.624 nan 8.270 nan 0.000 0.458 95 D N -0.635 119.764 120.400 -0.002 0.000 2.367 95 D HA 0.001 4.641 4.640 -0.000 0.000 0.207 95 D C 1.582 177.876 176.300 -0.010 0.000 1.034 95 D CA 0.486 54.484 54.000 -0.004 0.000 0.861 95 D CB 0.574 41.375 40.800 0.002 0.000 0.943 95 D HN 0.046 nan 8.370 nan 0.000 0.515 96 V N 0.906 120.811 119.914 -0.015 0.000 2.426 96 V HA -0.032 4.088 4.120 -0.000 0.000 0.242 96 V C 1.255 177.333 176.094 -0.026 0.000 1.036 96 V CA 0.505 62.791 62.300 -0.022 0.000 1.044 96 V CB 0.040 31.848 31.823 -0.026 0.000 0.688 96 V HN -0.078 nan 8.190 nan 0.000 0.462 97 V N 1.762 121.660 119.914 -0.028 0.000 2.572 97 V HA 0.088 4.207 4.120 -0.000 0.000 0.291 97 V C 0.306 176.383 176.094 -0.028 0.000 1.039 97 V CA -0.234 62.047 62.300 -0.032 0.000 1.055 97 V CB 0.194 31.994 31.823 -0.039 0.000 0.969 97 V HN 0.497 nan 8.190 nan 0.000 0.482 98 E N 2.847 123.030 120.200 -0.029 0.000 2.349 98 E HA 0.365 4.715 4.350 -0.000 0.000 0.262 98 E C 0.208 176.790 176.600 -0.031 0.000 1.088 98 E CA -0.398 55.986 56.400 -0.027 0.000 0.899 98 E CB 0.430 30.115 29.700 -0.025 0.000 1.044 98 E HN 0.776 nan 8.360 nan 0.000 0.420 99 E N -0.495 119.688 120.200 -0.028 0.000 2.791 99 E HA -0.325 4.025 4.350 -0.000 0.000 0.271 99 E C 0.441 177.020 176.600 -0.037 0.000 1.044 99 E CA 0.531 56.912 56.400 -0.032 0.000 0.814 99 E CB -1.640 28.039 29.700 -0.036 0.000 1.400 99 E HN 0.572 nan 8.360 nan 0.000 0.423 100 A N 0.977 123.779 122.820 -0.031 0.000 1.898 100 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 100 A C 1.901 179.471 177.584 -0.023 0.000 1.183 100 A CA 1.398 53.417 52.037 -0.030 0.000 0.622 100 A CB -0.124 18.862 19.000 -0.023 0.000 0.824 100 A HN 0.445 nan 8.150 nan 0.000 0.444 101 D N 1.240 121.630 120.400 -0.017 0.000 2.144 101 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 101 D C 0.535 176.827 176.300 -0.014 0.000 0.984 101 D CA 1.381 55.374 54.000 -0.011 0.000 0.834 101 D CB -0.718 40.077 40.800 -0.009 0.000 0.955 101 D HN 0.662 nan 8.370 nan 0.000 0.465 102 D N 0.708 121.095 120.400 -0.021 0.000 2.328 102 D HA 0.234 4.874 4.640 -0.000 0.000 0.221 102 D C 0.534 176.813 176.300 -0.035 0.000 1.072 102 D CA -0.192 53.793 54.000 -0.024 0.000 0.850 102 D CB 0.326 41.111 40.800 -0.024 0.000 0.922 102 D HN 0.179 nan 8.370 nan 0.000 0.516 103 A N 0.385 123.179 122.820 -0.043 0.000 2.322 103 A HA 0.217 4.537 4.320 -0.000 0.000 0.327 103 A C 0.744 178.295 177.584 -0.056 0.000 1.134 103 A CA -0.616 51.379 52.037 -0.070 0.000 0.831 103 A CB 1.878 20.818 19.000 -0.100 0.000 1.288 103 A HN -0.104 nan 8.150 nan 0.000 0.472 104 D N -1.119 119.229 120.400 -0.087 0.000 2.084 104 D HA -0.034 4.606 4.640 -0.000 0.000 0.196 104 D C -0.158 176.198 176.300 0.093 0.000 0.985 104 D CA 2.030 56.022 54.000 -0.014 0.000 0.826 104 D CB 0.088 40.877 40.800 -0.019 0.000 0.978 104 D HN 0.573 nan 8.370 nan 0.000 0.456 105 Y N -2.477 117.805 120.300 -0.029 0.000 2.625 105 Y HA 0.527 5.077 4.550 -0.000 0.000 0.338 105 Y C -1.212 174.655 175.900 -0.056 0.000 1.123 105 Y CA -1.377 56.701 58.100 -0.038 0.000 1.046 105 Y CB 1.185 39.624 38.460 -0.035 0.000 1.299 105 Y HN -0.354 nan 8.280 nan 0.000 0.464 106 V N 2.472 122.493 119.914 0.179 0.000 2.347 106 V HA 0.431 4.551 4.120 -0.000 0.000 0.280 106 V C -0.380 175.736 176.094 0.036 0.000 1.021 106 V CA -0.757 61.569 62.300 0.043 0.000 0.847 106 V CB 0.929 32.742 31.823 -0.017 0.000 0.990 106 V HN 0.745 nan 8.190 nan 0.000 0.444 107 K N 3.919 124.323 120.400 0.006 0.000 2.244 107 K HA 0.707 5.027 4.320 -0.000 0.000 0.260 107 K C -1.280 175.226 176.600 -0.157 0.000 0.951 107 K CA -0.565 55.688 56.287 -0.056 0.000 0.826 107 K CB 2.004 34.560 32.500 0.093 0.000 1.108 107 K HN 0.470 nan 8.250 nan 0.000 0.433 108 V N 6.056 125.785 119.914 -0.307 0.000 2.370 108 V HA 0.319 4.439 4.120 -0.000 0.000 0.279 108 V C -0.026 176.032 176.094 -0.059 0.000 1.029 108 V CA -0.795 61.377 62.300 -0.212 0.000 0.870 108 V CB 0.935 32.567 31.823 -0.318 0.000 0.984 108 V HN 0.694 nan 8.190 nan 0.000 0.451 109 L N 3.516 124.732 121.223 -0.012 0.000 2.360 109 L HA 0.616 4.956 4.340 -0.000 0.000 0.271 109 L C 1.173 178.071 176.870 0.047 0.000 1.057 109 L CA -0.420 54.434 54.840 0.024 0.000 0.803 109 L CB 1.173 43.238 42.059 0.009 0.000 1.207 109 L HN 0.744 nan 8.230 nan 0.000 0.445 110 G N 1.272 110.105 108.800 0.055 0.000 3.939 110 G HA2 0.488 4.447 3.960 -0.000 0.000 0.268 110 G HA3 0.488 4.447 3.960 -0.000 0.000 0.268 110 G C -0.065 174.858 174.900 0.039 0.000 1.172 110 G CA -0.071 45.064 45.100 0.057 0.000 1.614 110 G HN 0.619 nan 8.290 nan 0.000 0.639 111 A N 0.413 123.252 122.820 0.031 0.000 2.287 111 A HA 0.952 5.272 4.320 -0.000 0.000 0.317 111 A C 0.699 178.296 177.584 0.022 0.000 1.220 111 A CA 0.181 52.231 52.037 0.022 0.000 0.835 111 A CB 0.911 19.919 19.000 0.015 0.000 1.180 111 A HN 1.852 nan 8.150 nan 0.000 0.500 112 G N 1.523 110.336 108.800 0.022 0.000 2.342 112 G HA2 0.111 4.071 3.960 -0.000 0.000 0.220 112 G HA3 0.111 4.071 3.960 -0.000 0.000 0.220 112 G C -0.790 174.126 174.900 0.027 0.000 1.243 112 G CA -0.447 44.666 45.100 0.021 0.000 1.083 112 G HN 0.936 nan 8.290 nan 0.000 0.500 113 Q N -1.518 118.300 119.800 0.030 0.000 2.359 113 Q HA 0.700 5.040 4.340 -0.000 0.000 0.275 113 Q C -0.787 175.242 176.000 0.048 0.000 1.082 113 Q CA -0.971 54.853 55.803 0.034 0.000 0.849 113 Q CB 2.904 31.659 28.738 0.029 0.000 1.377 113 Q HN 0.664 nan 8.270 nan 0.000 0.452 114 V N 1.873 121.819 119.914 0.054 0.000 2.340 114 V HA 0.304 4.424 4.120 -0.000 0.000 0.277 114 V C 0.060 176.199 176.094 0.075 0.000 1.017 114 V CA -0.505 61.843 62.300 0.079 0.000 0.820 114 V CB 0.921 32.790 31.823 0.078 0.000 1.028 114 V HN 0.693 nan 8.190 nan 0.000 0.436 115 R N 1.450 122.004 120.500 0.091 0.000 2.320 115 R HA 0.287 4.626 4.340 -0.000 0.000 0.211 115 R C 0.288 176.501 176.300 -0.146 0.000 0.931 115 R CA 0.237 56.330 56.100 -0.012 0.000 1.071 115 R CB 0.140 30.416 30.300 -0.039 0.000 1.025 115 R HN 0.671 nan 8.270 nan 0.000 0.495 116 H N 0.316 119.428 119.070 0.071 0.000 2.855 116 H HA 0.160 4.716 4.556 -0.000 0.000 0.363 116 H C -0.558 174.846 175.328 0.128 0.000 1.185 116 H CA -0.925 55.202 56.048 0.131 0.000 1.174 116 H CB 1.772 31.634 29.762 0.168 0.000 1.857 116 H HN 0.127 nan 8.280 nan 0.000 0.565 117 E N 2.131 122.509 120.200 0.296 0.000 2.014 117 E HA 0.391 4.741 4.350 -0.000 0.000 0.275 117 E C -0.698 176.038 176.600 0.227 0.000 0.997 117 E CA -0.358 56.152 56.400 0.184 0.000 0.804 117 E CB 0.547 30.308 29.700 0.101 0.000 1.090 117 E HN 0.234 nan 8.360 nan 0.000 0.401 118 L N 2.493 123.825 121.223 0.182 0.000 2.331 118 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 118 L C -0.060 176.875 176.870 0.109 0.000 1.022 118 L CA -0.938 54.002 54.840 0.168 0.000 0.812 118 L CB 1.925 44.066 42.059 0.137 0.000 1.257 118 L HN 0.460 nan 8.230 nan 0.000 0.435 119 T N 3.687 118.307 114.554 0.109 0.000 3.060 119 T HA 0.492 4.842 4.350 -0.000 0.000 0.367 119 T C -0.224 174.533 174.700 0.095 0.000 1.229 119 T CA -0.381 61.763 62.100 0.073 0.000 1.104 119 T CB 0.198 69.102 68.868 0.060 0.000 1.083 119 T HN 0.257 nan 8.240 nan 0.000 0.524 120 L N 4.044 125.336 121.223 0.114 0.000 2.289 120 L HA 0.626 4.965 4.340 -0.000 0.000 0.285 120 L C -0.197 176.841 176.870 0.280 0.000 1.049 120 L CA -0.915 54.049 54.840 0.206 0.000 0.804 120 L CB 1.159 43.414 42.059 0.327 0.000 1.195 120 L HN 0.482 nan 8.230 nan 0.000 0.428 121 I N 2.937 123.652 120.570 0.243 0.000 2.382 121 I HA 0.761 4.931 4.170 -0.000 0.000 0.286 121 I C -0.007 176.227 176.117 0.196 0.000 1.002 121 I CA -0.199 61.241 61.300 0.233 0.000 1.135 121 I CB 1.662 39.736 38.000 0.123 0.000 1.288 121 I HN 0.715 nan 8.210 nan 0.000 0.448 122 A N 4.406 127.364 122.820 0.230 0.000 2.568 122 A HA 0.489 4.809 4.320 -0.000 0.000 0.291 122 A C -0.222 177.364 177.584 0.003 0.000 1.159 122 A CA -0.565 51.449 52.037 -0.039 0.000 0.679 122 A CB 1.294 20.029 19.000 -0.442 0.000 1.285 122 A HN 0.618 nan 8.150 nan 0.000 0.428 123 D N -0.164 120.192 120.400 -0.073 0.000 2.137 123 D HA 0.061 4.701 4.640 -0.000 0.000 0.202 123 D C -0.467 175.776 176.300 -0.095 0.000 0.970 123 D CA 1.519 55.491 54.000 -0.047 0.000 0.837 123 D CB 0.337 41.126 40.800 -0.017 0.000 0.981 123 D HN 0.502 nan 8.370 nan 0.000 0.475 124 D N -1.556 118.738 120.400 -0.176 0.000 2.732 124 D HA 0.390 5.029 4.640 -0.000 0.000 0.229 124 D C -1.515 174.624 176.300 -0.269 0.000 1.152 124 D CA -0.560 53.364 54.000 -0.126 0.000 0.854 124 D CB 1.529 42.242 40.800 -0.143 0.000 1.590 124 D HN -0.268 nan 8.370 nan 0.000 0.468 125 F N 0.439 120.393 119.950 0.008 0.000 2.588 125 F HA 0.459 4.986 4.527 -0.000 0.000 0.314 125 F C 0.678 176.490 175.800 0.019 0.000 1.069 125 F CA -0.672 57.340 58.000 0.019 0.000 0.931 125 F CB 2.051 41.057 39.000 0.011 0.000 1.260 125 F HN 0.216 nan 8.300 nan 0.000 0.465 126 S N -0.262 115.575 115.700 0.228 0.000 2.713 126 S HA 0.290 4.760 4.470 -0.000 0.000 0.283 126 S C 0.800 175.475 174.600 0.125 0.000 1.161 126 S CA -0.648 57.634 58.200 0.136 0.000 0.999 126 S CB 1.623 64.880 63.200 0.095 0.000 1.039 126 S HN 0.827 nan 8.310 nan 0.000 0.548 127 E N 0.854 121.101 120.200 0.079 0.000 2.106 127 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 127 E C 1.860 178.491 176.600 0.052 0.000 0.984 127 E CA 1.104 57.536 56.400 0.055 0.000 0.806 127 E CB -0.790 28.934 29.700 0.039 0.000 0.750 127 E HN 0.902 nan 8.360 nan 0.000 0.458 128 G N 0.223 109.057 108.800 0.058 0.000 2.511 128 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 128 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 128 G C 1.516 176.457 174.900 0.068 0.000 1.133 128 G CA 0.617 45.748 45.100 0.052 0.000 0.792 128 G HN 0.352 nan 8.290 nan 0.000 0.539 129 A N 0.705 123.588 122.820 0.106 0.000 1.930 129 A HA 0.164 4.484 4.320 -0.000 0.000 0.215 129 A C 2.387 180.042 177.584 0.117 0.000 1.176 129 A CA 1.097 53.227 52.037 0.155 0.000 0.632 129 A CB -0.246 18.921 19.000 0.278 0.000 0.819 129 A HN 0.295 nan 8.150 nan 0.000 0.445 130 R N -0.308 120.232 120.500 0.068 0.000 2.062 130 R HA -0.101 4.239 4.340 -0.000 0.000 0.231 130 R C 2.169 178.460 176.300 -0.015 0.000 1.136 130 R CA 1.573 57.655 56.100 -0.031 0.000 0.948 130 R CB -0.359 29.912 30.300 -0.049 0.000 0.845 130 R HN 0.639 nan 8.270 nan 0.000 0.430 131 E N 0.598 120.802 120.200 0.008 0.000 2.097 131 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 131 E C 1.930 178.538 176.600 0.014 0.000 1.000 131 E CA 1.436 57.840 56.400 0.008 0.000 0.804 131 E CB 0.040 29.748 29.700 0.015 0.000 0.740 131 E HN 0.266 nan 8.360 nan 0.000 0.454 132 K N 0.112 120.529 120.400 0.027 0.000 2.217 132 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 132 K C 2.060 178.681 176.600 0.036 0.000 1.051 132 K CA 0.682 56.989 56.287 0.033 0.000 0.952 132 K CB 0.224 32.750 32.500 0.044 0.000 0.736 132 K HN -0.008 nan 8.250 nan 0.000 0.453 133 V N 1.115 121.048 119.914 0.032 0.000 2.446 133 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 133 V C 1.786 177.886 176.094 0.010 0.000 1.039 133 V CA 1.521 63.839 62.300 0.030 0.000 1.045 133 V CB -0.176 31.662 31.823 0.024 0.000 0.681 133 V HN 0.259 nan 8.190 nan 0.000 0.459 134 E N 0.330 120.524 120.200 -0.010 0.000 2.208 134 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 134 E C 2.217 178.815 176.600 -0.003 0.000 0.988 134 E CA 0.947 57.337 56.400 -0.016 0.000 0.828 134 E CB -0.281 29.401 29.700 -0.030 0.000 0.763 134 E HN 0.619 nan 8.360 nan 0.000 0.478 135 G N 0.299 109.101 108.800 0.004 0.000 2.484 135 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.218 135 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.218 135 G C 0.977 175.884 174.900 0.011 0.000 1.130 135 G CA 0.554 45.659 45.100 0.007 0.000 0.784 135 G HN 0.248 nan 8.290 nan 0.000 0.543 136 A N -0.150 122.682 122.820 0.018 0.000 2.793 136 A HA 0.591 4.911 4.320 -0.000 0.000 0.301 136 A C 1.156 178.757 177.584 0.028 0.000 1.172 136 A CA 0.499 52.549 52.037 0.023 0.000 0.973 136 A CB -0.525 18.493 19.000 0.031 0.000 1.164 136 A HN 1.494 nan 8.150 nan 0.000 0.542 137 G N -0.636 108.174 108.800 0.018 0.000 2.385 137 G HA2 0.269 4.228 3.960 -0.000 0.000 0.294 137 G HA3 0.269 4.228 3.960 -0.000 0.000 0.294 137 G C 0.386 175.300 174.900 0.023 0.000 1.070 137 G CA 0.350 45.460 45.100 0.016 0.000 1.172 137 G HN 1.788 nan 8.290 nan 0.000 0.516 138 G N -1.075 107.734 108.800 0.015 0.000 2.682 138 G HA2 0.992 4.952 3.960 -0.000 0.000 0.290 138 G HA3 0.992 4.952 3.960 -0.000 0.000 0.290 138 G C -0.339 174.552 174.900 -0.015 0.000 1.425 138 G CA 0.500 45.609 45.100 0.015 0.000 0.807 138 G HN 1.689 nan 8.290 nan 0.000 0.482 139 S N -1.532 114.154 115.700 -0.023 0.000 2.566 139 S HA 0.778 5.247 4.470 -0.000 0.000 0.298 139 S C -1.125 173.406 174.600 -0.115 0.000 1.083 139 S CA -0.858 57.304 58.200 -0.063 0.000 0.978 139 S CB 2.148 65.321 63.200 -0.044 0.000 1.073 139 S HN 0.818 nan 8.310 nan 0.000 0.491 140 V N 1.842 121.626 119.914 -0.217 0.000 2.350 140 V HA 0.432 4.551 4.120 -0.000 0.000 0.285 140 V C -0.558 175.341 176.094 -0.324 0.000 1.014 140 V CA -0.404 61.624 62.300 -0.454 0.000 0.831 140 V CB 1.230 32.577 31.823 -0.793 0.000 1.000 140 V HN 0.974 nan 8.190 nan 0.000 0.433 141 E N 4.065 124.163 120.200 -0.171 0.000 2.151 141 E HA 0.445 4.795 4.350 -0.000 0.000 0.275 141 E C -1.139 175.519 176.600 0.096 0.000 0.936 141 E CA -0.839 55.542 56.400 -0.030 0.000 0.777 141 E CB 2.352 32.065 29.700 0.021 0.000 1.108 141 E HN 0.347 nan 8.360 nan 0.000 0.401 142 L N 2.683 123.952 121.223 0.077 0.000 2.334 142 L HA 0.252 4.592 4.340 -0.000 0.000 0.277 142 L C 0.201 177.127 176.870 0.093 0.000 1.075 142 L CA 0.176 55.102 54.840 0.143 0.000 0.804 142 L CB 1.485 43.597 42.059 0.089 0.000 1.174 142 L HN 0.518 nan 8.230 nan 0.000 0.438 143 T N 1.370 115.979 114.554 0.091 0.000 2.732 143 T HA 0.101 4.451 4.350 -0.000 0.000 0.287 143 T C 0.599 175.317 174.700 0.031 0.000 0.993 143 T CA -0.314 61.818 62.100 0.054 0.000 0.966 143 T CB 0.346 69.241 68.868 0.045 0.000 1.047 143 T HN 0.582 nan 8.240 nan 0.000 0.527 144 D N -0.302 120.111 120.400 0.022 0.000 2.269 144 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 144 D C 1.847 178.151 176.300 0.006 0.000 0.963 144 D CA 0.302 54.310 54.000 0.013 0.000 0.864 144 D CB -0.057 40.751 40.800 0.013 0.000 0.936 144 D HN 0.308 nan 8.370 nan 0.000 0.505 145 L N -0.055 121.171 121.223 0.006 0.000 2.209 145 L HA 0.154 4.494 4.340 -0.000 0.000 0.207 145 L C 2.088 178.942 176.870 -0.027 0.000 1.094 145 L CA 0.727 55.565 54.840 -0.004 0.000 0.790 145 L CB -0.058 42.005 42.059 0.007 0.000 0.932 145 L HN 0.090 nan 8.230 nan 0.000 0.447 146 G N -0.827 107.962 108.800 -0.019 0.000 2.776 146 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.209 146 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.209 146 G C 0.635 175.519 174.900 -0.026 0.000 1.145 146 G CA -0.100 44.980 45.100 -0.034 0.000 0.791 146 G HN 0.444 nan 8.290 nan 0.000 0.530 147 E N 0.410 120.600 120.200 -0.016 0.000 2.515 147 E HA 0.144 4.494 4.350 -0.000 0.000 0.315 147 E C 0.628 177.214 176.600 -0.023 0.000 1.523 147 E CA -0.085 56.307 56.400 -0.013 0.000 1.704 147 E CB 0.164 29.862 29.700 -0.004 0.000 1.395 147 E HN 0.541 nan 8.360 nan 0.000 0.490 148 E N 0.288 120.464 120.200 -0.040 0.000 2.465 148 E HA 0.078 4.428 4.350 -0.000 0.000 0.209 148 E C 0.242 176.820 176.600 -0.036 0.000 0.951 148 E CA -0.134 56.240 56.400 -0.044 0.000 0.997 148 E CB 0.568 30.224 29.700 -0.075 0.000 1.025 148 E HN 0.063 nan 8.360 nan 0.000 0.500 149 R N 2.310 122.790 120.500 -0.033 0.000 2.853 149 R HA 0.134 4.474 4.340 -0.000 0.000 0.238 149 R C -0.096 176.197 176.300 -0.011 0.000 1.538 149 R CA 0.460 56.548 56.100 -0.021 0.000 1.166 149 R CB -0.082 30.209 30.300 -0.014 0.000 1.201 149 R HN 0.152 nan 8.270 nan 0.000 0.606 150 Q N 0.000 119.794 119.800 -0.009 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481