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 2v49_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.003 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 R N 1.914 122.412 120.500 -0.003 0.000 2.868 3 R HA 0.694 5.034 4.340 -0.000 0.000 0.289 3 R C -0.375 175.923 176.300 -0.004 0.000 1.443 3 R CA -0.299 55.799 56.100 -0.003 0.000 1.651 3 R CB -0.108 30.190 30.300 -0.003 0.000 1.242 3 R HN 0.328 nan 8.270 nan 0.000 0.621 4 A N 4.276 127.094 122.820 -0.004 0.000 2.655 4 A HA 0.196 4.516 4.320 -0.000 0.000 0.297 4 A C 0.159 177.740 177.584 -0.006 0.000 1.461 4 A CA -0.166 51.868 52.037 -0.005 0.000 1.146 4 A CB -0.205 18.792 19.000 -0.006 0.000 1.108 4 A HN 0.619 nan 8.150 nan 0.000 0.550 5 K N 0.796 121.193 120.400 -0.005 0.000 2.558 5 K HA 0.077 4.397 4.320 -0.000 0.000 0.276 5 K C 0.895 177.491 176.600 -0.007 0.000 1.098 5 K CA 0.830 57.114 56.287 -0.005 0.000 0.881 5 K CB -0.029 32.468 32.500 -0.004 0.000 1.074 5 K HN 0.551 nan 8.250 nan 0.000 0.487 6 T N -0.701 113.849 114.554 -0.007 0.000 3.038 6 T HA 0.056 4.406 4.350 -0.000 0.000 0.244 6 T C 1.488 176.183 174.700 -0.009 0.000 1.016 6 T CA 0.458 62.552 62.100 -0.010 0.000 1.098 6 T CB -0.114 68.749 68.868 -0.009 0.000 0.954 6 T HN 0.802 nan 8.240 nan 0.000 0.469 7 G N 1.357 110.154 108.800 -0.005 0.000 2.376 7 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.298 7 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.298 7 G C 0.871 175.769 174.900 -0.003 0.000 1.062 7 G CA 1.828 46.926 45.100 -0.003 0.000 0.682 7 G HN 0.559 nan 8.290 nan 0.000 0.567 8 V N -2.699 117.211 119.914 -0.006 0.000 5.792 8 V HA -0.041 4.079 4.120 -0.000 0.000 0.101 8 V C 2.295 178.381 176.094 -0.012 0.000 1.094 8 V CA 0.580 62.877 62.300 -0.006 0.000 0.923 8 V CB -0.753 31.067 31.823 -0.006 0.000 1.282 8 V HN 0.222 nan 8.190 nan 0.000 0.679 9 V N 1.683 121.587 119.914 -0.018 0.000 2.314 9 V HA -0.487 3.633 4.120 -0.000 0.000 0.256 9 V C 2.376 178.442 176.094 -0.046 0.000 1.090 9 V CA 3.367 65.650 62.300 -0.029 0.000 1.105 9 V CB -1.252 30.552 31.823 -0.032 0.000 0.785 9 V HN 0.643 nan 8.190 nan 0.000 0.464 10 R N 0.004 120.470 120.500 -0.056 0.000 2.082 10 R HA -0.252 4.088 4.340 -0.000 0.000 0.234 10 R C 2.552 178.816 176.300 -0.059 0.000 1.136 10 R CA 2.363 58.402 56.100 -0.101 0.000 0.935 10 R CB -0.353 29.901 30.300 -0.076 0.000 0.842 10 R HN 0.605 nan 8.270 nan 0.000 0.430 11 R N 0.405 120.909 120.500 0.006 0.000 2.132 11 R HA -0.216 4.124 4.340 -0.000 0.000 0.233 11 R C 2.397 178.726 176.300 0.050 0.000 1.125 11 R CA 2.442 58.573 56.100 0.051 0.000 0.914 11 R CB -0.311 30.009 30.300 0.033 0.000 0.845 11 R HN 0.249 nan 8.270 nan 0.000 0.431 12 R N 0.387 120.898 120.500 0.019 0.000 2.143 12 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 12 R C 2.452 178.763 176.300 0.019 0.000 1.126 12 R CA 2.381 58.490 56.100 0.015 0.000 0.927 12 R CB -0.498 29.803 30.300 0.001 0.000 0.860 12 R HN 0.329 nan 8.270 nan 0.000 0.433 13 K N -0.492 119.902 120.400 -0.011 0.000 2.127 13 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 13 K C 2.031 178.651 176.600 0.033 0.000 1.047 13 K CA 1.752 58.025 56.287 -0.025 0.000 0.927 13 K CB -0.277 32.164 32.500 -0.097 0.000 0.716 13 K HN 0.509 nan 8.250 nan 0.000 0.450 14 H N 0.502 119.574 119.070 0.004 0.000 2.294 14 H HA -0.045 4.511 4.556 -0.000 0.000 0.306 14 H C 2.194 177.519 175.328 -0.005 0.000 1.065 14 H CA 1.287 57.336 56.048 0.002 0.000 1.343 14 H CB 0.235 29.997 29.762 -0.000 0.000 1.396 14 H HN 0.166 nan 8.280 nan 0.000 0.506 15 K N 1.301 121.776 120.400 0.126 0.000 2.281 15 K HA -0.184 4.136 4.320 -0.000 0.000 0.203 15 K C 1.936 178.559 176.600 0.038 0.000 1.046 15 K CA 1.433 57.749 56.287 0.049 0.000 0.938 15 K CB 0.049 32.566 32.500 0.027 0.000 0.737 15 K HN 0.186 nan 8.250 nan 0.000 0.458 16 K N 1.760 122.192 120.400 0.053 0.000 1.965 16 K HA -0.117 4.203 4.320 -0.000 0.000 0.214 16 K C 2.069 178.691 176.600 0.038 0.000 1.046 16 K CA 1.643 57.952 56.287 0.036 0.000 0.944 16 K CB -0.141 32.379 32.500 0.034 0.000 0.726 16 K HN 0.152 nan 8.250 nan 0.000 0.441 17 I N 1.394 122.005 120.570 0.068 0.000 2.361 17 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 17 I C 2.401 178.535 176.117 0.028 0.000 1.133 17 I CA 0.694 62.036 61.300 0.069 0.000 1.413 17 I CB -0.155 37.921 38.000 0.127 0.000 1.073 17 I HN 0.335 nan 8.210 nan 0.000 0.424 18 L N 1.004 122.237 121.223 0.017 0.000 2.187 18 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 18 L C 2.523 179.357 176.870 -0.059 0.000 1.100 18 L CA 1.516 56.335 54.840 -0.035 0.000 0.765 18 L CB -0.223 41.812 42.059 -0.040 0.000 0.904 18 L HN 0.197 nan 8.230 nan 0.000 0.437 19 K N -0.433 119.944 120.400 -0.038 0.000 1.965 19 K HA -0.212 4.108 4.320 -0.000 0.000 0.218 19 K C 1.935 178.481 176.600 -0.090 0.000 1.048 19 K CA 1.479 57.734 56.287 -0.053 0.000 0.960 19 K CB -0.479 32.005 32.500 -0.028 0.000 0.732 19 K HN 0.127 nan 8.250 nan 0.000 0.444 20 L N 0.933 122.119 121.223 -0.063 0.000 2.095 20 L HA -0.336 4.004 4.340 -0.000 0.000 0.229 20 L C 2.569 179.313 176.870 -0.211 0.000 1.097 20 L CA 2.411 57.206 54.840 -0.075 0.000 0.813 20 L CB -1.950 40.106 42.059 -0.005 0.000 0.907 20 L HN 0.360 nan 8.230 nan 0.000 0.445 21 A N -0.980 121.690 122.820 -0.249 0.000 1.858 21 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 21 A C 1.154 178.217 177.584 -0.868 0.000 1.190 21 A CA 0.661 52.359 52.037 -0.565 0.000 0.617 21 A CB -0.400 18.471 19.000 -0.216 0.000 0.827 21 A HN 0.328 nan 8.150 nan 0.000 0.443 22 K N -0.807 119.351 120.400 -0.404 0.000 2.508 22 K HA -0.085 4.234 4.320 -0.000 0.000 0.262 22 K C 1.120 177.536 176.600 -0.307 0.000 1.016 22 K CA 1.248 57.369 56.287 -0.276 0.000 1.122 22 K CB -0.797 31.607 32.500 -0.160 0.000 0.778 22 K HN 1.319 nan 8.250 nan 0.000 0.469 23 G N 1.732 110.451 108.800 -0.134 0.000 2.213 23 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.226 23 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.226 23 G C 0.653 175.673 174.900 0.200 0.000 0.992 23 G CA 0.220 45.322 45.100 0.004 0.000 0.632 23 G HN 0.577 nan 8.290 nan 0.000 0.511 24 Y N -1.076 119.263 120.300 0.065 0.000 2.837 24 Y HA 0.194 4.744 4.550 -0.000 0.000 0.498 24 Y C 2.212 178.243 175.900 0.218 0.000 1.430 24 Y CA -0.056 58.111 58.100 0.112 0.000 2.159 24 Y CB 0.068 38.574 38.460 0.078 0.000 1.806 24 Y HN 0.245 nan 8.280 nan 0.000 0.672 25 W N -0.143 121.252 121.300 0.158 0.000 2.577 25 W HA 0.102 4.762 4.660 -0.000 0.000 0.316 25 W C 0.946 177.494 176.519 0.048 0.000 1.112 25 W CA 1.113 58.497 57.345 0.064 0.000 1.400 25 W CB -0.429 29.042 29.460 0.018 0.000 1.220 25 W HN 0.499 nan 8.180 nan 0.000 0.469 26 G N -0.444 108.101 108.800 -0.426 0.000 3.259 26 G HA2 0.088 4.048 3.960 -0.000 0.000 0.193 26 G HA3 0.088 4.048 3.960 -0.000 0.000 0.193 26 G C 0.651 175.402 174.900 -0.247 0.000 1.457 26 G CA -0.166 44.571 45.100 -0.605 0.000 0.771 26 G HN 0.149 nan 8.290 nan 0.000 0.765 27 L N 0.903 122.002 121.223 -0.206 0.000 2.351 27 L HA -0.075 4.265 4.340 -0.000 0.000 0.220 27 L C 3.046 179.879 176.870 -0.063 0.000 1.127 27 L CA 0.670 55.441 54.840 -0.115 0.000 0.786 27 L CB -0.341 41.663 42.059 -0.091 0.000 0.914 27 L HN 0.315 nan 8.230 nan 0.000 0.443 28 R N 0.258 120.743 120.500 -0.025 0.000 2.117 28 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 28 R C 1.056 177.408 176.300 0.087 0.000 1.143 28 R CA 1.695 57.830 56.100 0.058 0.000 0.968 28 R CB -0.289 30.102 30.300 0.153 0.000 0.863 28 R HN 0.429 nan 8.270 nan 0.000 0.444 29 S N -0.446 115.289 115.700 0.059 0.000 2.272 29 S HA 0.383 4.853 4.470 -0.000 0.000 0.207 29 S C 0.161 174.728 174.600 -0.054 0.000 1.336 29 S CA -0.793 57.415 58.200 0.013 0.000 1.259 29 S CB 0.951 64.162 63.200 0.019 0.000 1.130 29 S HN 0.065 nan 8.310 nan 0.000 0.444 30 K N 0.466 120.826 120.400 -0.067 0.000 2.591 30 K HA 0.160 4.480 4.320 -0.000 0.000 0.207 30 K C 0.145 176.689 176.600 -0.094 0.000 1.711 30 K CA 0.155 56.392 56.287 -0.084 0.000 1.059 30 K CB 0.979 33.422 32.500 -0.094 0.000 1.449 30 K HN 0.478 nan 8.250 nan 0.000 0.605 31 S N 0.075 115.718 115.700 -0.096 0.000 2.442 31 S HA 0.443 4.913 4.470 -0.000 0.000 0.297 31 S C 1.283 175.781 174.600 -0.169 0.000 1.131 31 S CA -0.324 57.804 58.200 -0.120 0.000 1.092 31 S CB 0.093 63.235 63.200 -0.096 0.000 0.998 31 S HN 0.219 nan 8.310 nan 0.000 0.478 32 F N 4.608 124.390 119.950 -0.281 0.000 2.549 32 F HA 0.020 4.547 4.527 -0.000 0.000 0.295 32 F C 1.898 177.495 175.800 -0.338 0.000 1.124 32 F CA 1.507 59.181 58.000 -0.543 0.000 1.482 32 F CB -1.327 36.955 39.000 -1.197 0.000 1.108 32 F HN 0.980 nan 8.300 nan 0.000 0.602 33 R N -2.267 118.129 120.500 -0.173 0.000 2.840 33 R HA 0.122 4.462 4.340 -0.000 0.000 0.173 33 R C 1.798 178.026 176.300 -0.119 0.000 0.791 33 R CA 0.161 56.204 56.100 -0.094 0.000 1.069 33 R CB -0.516 29.756 30.300 -0.047 0.000 1.537 33 R HN 0.163 nan 8.270 nan 0.000 0.609 34 K N 1.884 122.224 120.400 -0.099 0.000 2.071 34 K HA -0.198 4.122 4.320 -0.000 0.000 0.217 34 K C 2.156 178.702 176.600 -0.090 0.000 1.054 34 K CA 2.342 58.578 56.287 -0.085 0.000 0.937 34 K CB -0.575 31.892 32.500 -0.055 0.000 0.719 34 K HN 0.346 nan 8.250 nan 0.000 0.454 35 A N 1.476 124.260 122.820 -0.059 0.000 1.849 35 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 35 A C 2.286 179.815 177.584 -0.093 0.000 1.202 35 A CA 2.080 54.110 52.037 -0.011 0.000 0.629 35 A CB -0.753 18.230 19.000 -0.028 0.000 0.834 35 A HN 0.350 nan 8.150 nan 0.000 0.447 36 R N -0.315 120.106 120.500 -0.131 0.000 2.206 36 R HA -0.291 4.049 4.340 -0.000 0.000 0.240 36 R C 2.140 177.908 176.300 -0.886 0.000 1.117 36 R CA 2.541 58.495 56.100 -0.244 0.000 0.915 36 R CB -0.698 29.534 30.300 -0.113 0.000 0.888 36 R HN 0.765 nan 8.270 nan 0.000 0.432 37 E N -0.965 118.731 120.200 -0.839 0.000 2.055 37 E HA -0.252 4.098 4.350 -0.000 0.000 0.209 37 E C 1.965 178.158 176.600 -0.678 0.000 1.036 37 E CA 2.560 58.400 56.400 -0.933 0.000 0.849 37 E CB -0.361 29.104 29.700 -0.393 0.000 0.767 37 E HN 0.527 nan 8.360 nan 0.000 0.461 38 T N 1.958 116.311 114.554 -0.334 0.000 2.565 38 T HA -0.259 4.091 4.350 -0.000 0.000 0.265 38 T C 2.016 176.636 174.700 -0.135 0.000 1.082 38 T CA 1.688 63.675 62.100 -0.188 0.000 1.173 38 T CB -0.686 68.159 68.868 -0.040 0.000 0.864 38 T HN 0.091 nan 8.240 nan 0.000 0.425 39 L N -0.021 121.192 121.223 -0.018 0.000 2.010 39 L HA -0.188 4.152 4.340 -0.000 0.000 0.219 39 L C 2.491 179.487 176.870 0.209 0.000 1.077 39 L CA 1.879 56.802 54.840 0.138 0.000 0.773 39 L CB -0.820 41.363 42.059 0.207 0.000 0.892 39 L HN 0.341 nan 8.230 nan 0.000 0.436 40 F N -0.603 119.324 119.950 -0.038 0.000 2.043 40 F HA -0.386 4.141 4.527 -0.000 0.000 0.297 40 F C 2.727 178.448 175.800 -0.132 0.000 1.118 40 F CA 0.559 58.520 58.000 -0.065 0.000 1.202 40 F CB -0.851 38.117 39.000 -0.054 0.000 0.965 40 F HN 0.200 nan 8.300 nan 0.000 0.482 41 A N 0.820 123.636 122.820 -0.007 0.000 1.852 41 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 41 A C 2.363 179.645 177.584 -0.502 0.000 1.215 41 A CA 2.548 54.396 52.037 -0.315 0.000 0.641 41 A CB -1.507 17.256 19.000 -0.395 0.000 0.838 41 A HN 0.409 nan 8.150 nan 0.000 0.450 42 A N -0.897 121.709 122.820 -0.356 0.000 2.032 42 A HA 0.048 4.368 4.320 -0.000 0.000 0.221 42 A C 2.380 179.934 177.584 -0.050 0.000 1.165 42 A CA 2.202 54.110 52.037 -0.215 0.000 0.645 42 A CB -1.487 17.482 19.000 -0.053 0.000 0.807 42 A HN 0.932 nan 8.150 nan 0.000 0.453 43 G N -0.014 108.781 108.800 -0.009 0.000 2.511 43 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.216 43 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.216 43 G C 1.568 176.516 174.900 0.080 0.000 1.218 43 G CA 0.969 46.095 45.100 0.042 0.000 0.788 43 G HN 0.544 nan 8.290 nan 0.000 0.560 44 N N -0.059 118.682 118.700 0.068 0.000 2.007 44 N HA -0.140 4.600 4.740 -0.000 0.000 0.197 44 N C 1.927 177.636 175.510 0.332 0.000 1.050 44 N CA 1.374 54.548 53.050 0.208 0.000 0.856 44 N CB -0.584 38.017 38.487 0.189 0.000 1.050 44 N HN 0.548 nan 8.380 nan 0.000 0.423 45 Y N 1.258 121.562 120.300 0.005 0.000 1.811 45 Y HA -0.407 4.143 4.550 -0.000 0.000 0.212 45 Y C 2.655 178.324 175.900 -0.385 0.000 1.097 45 Y CA 1.186 59.127 58.100 -0.264 0.000 0.992 45 Y CB -0.763 37.499 38.460 -0.331 0.000 0.836 45 Y HN 0.182 nan 8.280 nan 0.000 0.539 46 A N -0.202 122.586 122.820 -0.053 0.000 1.881 46 A HA -0.362 3.958 4.320 -0.000 0.000 0.219 46 A C 1.925 179.583 177.584 0.123 0.000 1.215 46 A CA 2.360 54.397 52.037 -0.000 0.000 0.648 46 A CB -1.795 17.246 19.000 0.068 0.000 0.832 46 A HN 0.712 nan 8.150 nan 0.000 0.455 47 Y N 0.510 120.846 120.300 0.061 0.000 1.977 47 Y HA -0.268 4.282 4.550 -0.000 0.000 0.264 47 Y C 2.730 178.703 175.900 0.121 0.000 1.167 47 Y CA 2.295 60.442 58.100 0.078 0.000 1.102 47 Y CB -1.024 37.475 38.460 0.066 0.000 0.948 47 Y HN 0.349 nan 8.280 nan 0.000 0.489 48 A N -0.472 122.400 122.820 0.088 0.000 1.997 48 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 48 A C 1.864 179.472 177.584 0.040 0.000 1.172 48 A CA 2.258 54.293 52.037 -0.004 0.000 0.645 48 A CB -1.193 17.968 19.000 0.270 0.000 0.813 48 A HN 0.780 nan 8.150 nan 0.000 0.454 49 H N -1.246 117.771 119.070 -0.088 0.000 2.428 49 H HA 0.044 4.600 4.556 -0.000 0.000 0.296 49 H C 2.046 177.307 175.328 -0.111 0.000 1.062 49 H CA 1.255 57.252 56.048 -0.085 0.000 1.350 49 H CB -0.237 29.501 29.762 -0.040 0.000 1.403 49 H HN 0.494 nan 8.280 nan 0.000 0.533 50 R N 0.841 121.337 120.500 -0.006 0.000 2.159 50 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 50 R C 1.463 177.692 176.300 -0.117 0.000 1.131 50 R CA 1.060 57.122 56.100 -0.062 0.000 0.982 50 R CB 0.229 30.488 30.300 -0.067 0.000 0.868 50 R HN 0.231 nan 8.270 nan 0.000 0.453 51 K N -0.266 120.027 120.400 -0.178 0.000 2.167 51 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 51 K C 1.880 178.409 176.600 -0.118 0.000 1.052 51 K CA 0.405 56.593 56.287 -0.163 0.000 0.956 51 K CB -0.065 32.305 32.500 -0.217 0.000 0.735 51 K HN 0.085 nan 8.250 nan 0.000 0.451 52 R N 1.482 121.907 120.500 -0.126 0.000 2.127 52 R HA -0.055 4.285 4.340 -0.000 0.000 0.219 52 R C 2.249 178.484 176.300 -0.108 0.000 1.133 52 R CA 1.072 57.087 56.100 -0.141 0.000 0.890 52 R CB -0.923 29.237 30.300 -0.233 0.000 0.804 52 R HN 0.184 nan 8.270 nan 0.000 0.443 53 R N 0.993 121.437 120.500 -0.094 0.000 2.431 53 R HA -0.325 4.015 4.340 -0.000 0.000 0.236 53 R C 2.069 178.302 176.300 -0.112 0.000 0.999 53 R CA 2.891 58.941 56.100 -0.084 0.000 0.876 53 R CB -0.294 29.938 30.300 -0.114 0.000 0.940 53 R HN 0.283 nan 8.270 nan 0.000 0.433 54 K N -0.294 120.035 120.400 -0.119 0.000 1.971 54 K HA -0.236 4.084 4.320 -0.000 0.000 0.221 54 K C 1.977 178.535 176.600 -0.071 0.000 1.050 54 K CA 2.172 58.404 56.287 -0.090 0.000 0.967 54 K CB -0.476 32.001 32.500 -0.039 0.000 0.733 54 K HN 0.473 nan 8.250 nan 0.000 0.445 55 R N 1.133 121.602 120.500 -0.052 0.000 2.397 55 R HA -0.122 4.218 4.340 -0.000 0.000 0.213 55 R C 1.392 177.640 176.300 -0.088 0.000 1.102 55 R CA 1.562 57.633 56.100 -0.049 0.000 1.040 55 R CB -0.188 30.087 30.300 -0.042 0.000 0.844 55 R HN 0.298 nan 8.270 nan 0.000 0.478 56 D N -0.006 120.340 120.400 -0.089 0.000 2.216 56 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 56 D C 1.135 177.340 176.300 -0.158 0.000 0.960 56 D CA 0.730 54.676 54.000 -0.090 0.000 0.861 56 D CB 0.066 40.848 40.800 -0.031 0.000 0.985 56 D HN 0.211 nan 8.370 nan 0.000 0.493 57 F N 1.751 121.379 119.950 -0.538 0.000 2.234 57 F HA 0.123 4.650 4.527 -0.000 0.000 0.296 57 F C 2.536 177.526 175.800 -1.351 0.000 1.089 57 F CA 0.555 57.921 58.000 -1.057 0.000 1.343 57 F CB -0.281 37.958 39.000 -1.268 0.000 1.040 57 F HN -0.170 nan 8.300 nan 0.000 0.498 58 R N -0.241 119.916 120.500 -0.573 0.000 2.153 58 R HA -0.230 4.110 4.340 -0.000 0.000 0.252 58 R C 2.287 178.590 176.300 0.005 0.000 1.158 58 R CA 1.672 57.791 56.100 0.031 0.000 0.975 58 R CB -0.421 29.948 30.300 0.116 0.000 0.871 58 R HN 0.279 nan 8.270 nan 0.000 0.450 59 R N 0.598 120.993 120.500 -0.173 0.000 2.065 59 R HA -0.024 4.316 4.340 -0.000 0.000 0.224 59 R C 2.437 178.612 176.300 -0.208 0.000 1.161 59 R CA 1.162 57.169 56.100 -0.156 0.000 0.923 59 R CB -0.617 29.583 30.300 -0.166 0.000 0.822 59 R HN 0.125 nan 8.270 nan 0.000 0.437 60 L N -0.011 120.987 121.223 -0.375 0.000 2.186 60 L HA -0.346 3.994 4.340 -0.000 0.000 0.221 60 L C 2.360 179.085 176.870 -0.242 0.000 1.087 60 L CA 1.539 56.120 54.840 -0.431 0.000 0.794 60 L CB -0.592 40.977 42.059 -0.816 0.000 0.893 60 L HN 0.417 nan 8.230 nan 0.000 0.442 61 W N -0.113 121.109 121.300 -0.131 0.000 2.394 61 W HA -0.055 4.605 4.660 0.000 0.000 0.320 61 W C 2.487 178.963 176.519 -0.071 0.000 1.148 61 W CA 0.457 57.755 57.345 -0.078 0.000 1.272 61 W CB -1.311 28.148 29.460 -0.002 0.000 1.210 61 W HN 0.014 nan 8.180 nan 0.000 0.455 62 I N 0.597 121.298 120.570 0.219 0.000 2.247 62 I HA -0.444 3.726 4.170 -0.000 0.000 0.249 62 I C 2.063 178.159 176.117 -0.036 0.000 1.027 62 I CA 2.067 63.378 61.300 0.018 0.000 1.316 62 I CB -1.368 36.502 38.000 -0.216 0.000 1.007 62 I HN -0.183 nan 8.210 nan 0.000 0.430 63 V N 0.884 120.769 119.914 -0.049 0.000 2.214 63 V HA -0.313 3.807 4.120 -0.000 0.000 0.245 63 V C 2.529 178.602 176.094 -0.036 0.000 1.047 63 V CA 2.264 64.529 62.300 -0.058 0.000 0.998 63 V CB -0.881 30.897 31.823 -0.075 0.000 0.633 63 V HN 0.393 nan 8.190 nan 0.000 0.446 64 R N -0.291 120.188 120.500 -0.035 0.000 2.189 64 R HA -0.282 4.058 4.340 -0.000 0.000 0.252 64 R C 2.021 178.266 176.300 -0.092 0.000 1.134 64 R CA 2.341 58.403 56.100 -0.063 0.000 0.954 64 R CB -1.291 28.984 30.300 -0.042 0.000 0.890 64 R HN 0.401 nan 8.270 nan 0.000 0.443 65 I N 1.511 122.059 120.570 -0.036 0.000 2.032 65 I HA -0.309 3.861 4.170 -0.000 0.000 0.231 65 I C 2.225 178.354 176.117 0.019 0.000 1.035 65 I CA 1.749 63.041 61.300 -0.013 0.000 1.312 65 I CB -0.917 37.204 38.000 0.201 0.000 1.041 65 I HN 0.129 nan 8.210 nan 0.000 0.390 66 N N 0.237 118.992 118.700 0.091 0.000 2.132 66 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 66 N C 1.678 177.203 175.510 0.025 0.000 1.015 66 N CA 1.544 54.645 53.050 0.087 0.000 0.864 66 N CB -0.292 38.246 38.487 0.085 0.000 1.006 66 N HN 0.462 nan 8.380 nan 0.000 0.430 67 A N -0.860 121.954 122.820 -0.010 0.000 2.070 67 A HA 0.114 4.434 4.320 -0.000 0.000 0.220 67 A C 2.019 179.585 177.584 -0.030 0.000 1.159 67 A CA 1.872 53.894 52.037 -0.025 0.000 0.656 67 A CB -0.477 18.495 19.000 -0.046 0.000 0.800 67 A HN 0.423 nan 8.150 nan 0.000 0.453 68 A N -1.262 121.534 122.820 -0.040 0.000 2.011 68 A HA 0.071 4.391 4.320 -0.000 0.000 0.204 68 A C 2.249 179.877 177.584 0.072 0.000 1.520 68 A CA 0.904 52.925 52.037 -0.026 0.000 0.819 68 A CB -1.288 17.607 19.000 -0.176 0.000 1.087 68 A HN 1.142 nan 8.150 nan 0.000 0.526 69 C N 0.588 119.977 119.300 0.148 0.000 2.401 69 C HA -0.077 4.383 4.460 -0.000 0.000 0.286 69 C C 2.540 177.485 174.990 -0.076 0.000 1.332 69 C CA 1.637 60.555 59.018 -0.168 0.000 1.795 69 C CB -1.512 25.852 27.740 -0.627 0.000 1.922 69 C HN 0.611 nan 8.230 nan 0.000 0.520 70 R N 0.536 121.041 120.500 0.007 0.000 2.062 70 R HA -0.103 4.237 4.340 -0.000 0.000 0.226 70 R C 2.639 178.969 176.300 0.051 0.000 1.125 70 R CA 1.425 57.549 56.100 0.041 0.000 0.966 70 R CB -0.712 29.615 30.300 0.045 0.000 0.861 70 R HN 0.767 nan 8.270 nan 0.000 0.433 71 Q N -0.363 119.461 119.800 0.039 0.000 2.389 71 Q HA -0.240 4.100 4.340 -0.000 0.000 0.213 71 Q C 0.796 176.886 176.000 0.150 0.000 0.989 71 Q CA 1.720 57.559 55.803 0.059 0.000 0.891 71 Q CB -0.068 28.684 28.738 0.023 0.000 0.923 71 Q HN 0.651 nan 8.270 nan 0.000 0.455 72 H N -2.677 116.398 119.070 0.008 0.000 2.595 72 H HA 0.200 4.756 4.556 -0.000 0.000 0.265 72 H C 0.631 175.951 175.328 -0.013 0.000 0.953 72 H CA 0.162 56.202 56.048 -0.015 0.000 1.197 72 H CB 1.058 30.775 29.762 -0.075 0.000 1.438 72 H HN 0.450 nan 8.280 nan 0.000 0.531 73 G N 0.634 109.504 108.800 0.117 0.000 2.215 73 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.187 73 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.187 73 G C -0.762 174.176 174.900 0.063 0.000 1.039 73 G CA 0.030 45.171 45.100 0.068 0.000 0.771 73 G HN 0.229 nan 8.290 nan 0.000 0.507 74 L N -2.386 118.879 121.223 0.071 0.000 2.869 74 L HA 0.698 5.038 4.340 -0.000 0.000 0.265 74 L C -0.639 176.290 176.870 0.098 0.000 1.011 74 L CA -1.663 53.225 54.840 0.081 0.000 0.913 74 L CB 0.110 42.225 42.059 0.093 0.000 1.490 74 L HN 0.124 nan 8.230 nan 0.000 0.410 75 N N 0.209 118.976 118.700 0.112 0.000 2.467 75 N HA 0.068 4.808 4.740 -0.000 0.000 0.262 75 N C 0.628 176.268 175.510 0.215 0.000 1.234 75 N CA -0.190 52.948 53.050 0.145 0.000 0.952 75 N CB 0.813 39.375 38.487 0.125 0.000 1.158 75 N HN 0.934 nan 8.380 nan 0.000 0.463 76 Y N 2.105 122.478 120.300 0.122 0.000 2.030 76 Y HA -0.330 4.220 4.550 -0.000 0.000 0.274 76 Y C 2.631 178.647 175.900 0.192 0.000 1.153 76 Y CA 3.300 61.507 58.100 0.178 0.000 1.115 76 Y CB -0.810 37.729 38.460 0.131 0.000 0.969 76 Y HN 0.718 nan 8.280 nan 0.000 0.488 77 S N -1.234 114.605 115.700 0.231 0.000 2.428 77 S HA -0.296 4.174 4.470 -0.000 0.000 0.240 77 S C 1.764 176.382 174.600 0.031 0.000 1.036 77 S CA 1.927 60.178 58.200 0.085 0.000 1.009 77 S CB -1.347 61.937 63.200 0.141 0.000 0.803 77 S HN 0.626 nan 8.310 nan 0.000 0.486 78 T N 1.462 116.063 114.554 0.079 0.000 2.739 78 T HA 0.129 4.479 4.350 -0.000 0.000 0.249 78 T C 1.218 175.944 174.700 0.044 0.000 1.050 78 T CA 0.900 63.057 62.100 0.095 0.000 1.165 78 T CB -0.768 68.165 68.868 0.107 0.000 0.872 78 T HN 0.406 nan 8.240 nan 0.000 0.411 79 F N 1.484 121.392 119.950 -0.070 0.000 2.304 79 F HA -0.161 4.366 4.527 -0.000 0.000 0.301 79 F C 1.490 177.191 175.800 -0.165 0.000 1.052 79 F CA 0.804 58.741 58.000 -0.105 0.000 1.389 79 F CB -0.233 38.727 39.000 -0.066 0.000 1.081 79 F HN 0.094 nan 8.300 nan 0.000 0.538 80 I N -1.381 119.037 120.570 -0.253 0.000 2.947 80 I HA -0.091 4.079 4.170 -0.000 0.000 0.263 80 I C 2.266 178.266 176.117 -0.195 0.000 1.130 80 I CA 0.994 62.088 61.300 -0.344 0.000 1.448 80 I CB -1.683 35.995 38.000 -0.537 0.000 1.222 80 I HN 0.111 nan 8.210 nan 0.000 0.453 81 H N 1.853 120.810 119.070 -0.188 0.000 2.267 81 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 81 H C 2.191 177.440 175.328 -0.133 0.000 1.080 81 H CA 2.226 58.202 56.048 -0.121 0.000 1.278 81 H CB -0.679 29.039 29.762 -0.073 0.000 1.365 81 H HN 0.245 nan 8.280 nan 0.000 0.489 82 G N 0.362 109.000 108.800 -0.270 0.000 2.469 82 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 82 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 82 G C 1.692 176.394 174.900 -0.329 0.000 1.136 82 G CA 1.028 45.925 45.100 -0.337 0.000 0.759 82 G HN 0.367 nan 8.290 nan 0.000 0.562 83 L N 0.634 121.646 121.223 -0.351 0.000 1.913 83 L HA 0.056 4.396 4.340 -0.000 0.000 0.217 83 L C 2.771 179.500 176.870 -0.237 0.000 1.086 83 L CA 2.287 56.920 54.840 -0.345 0.000 0.772 83 L CB -0.685 41.112 42.059 -0.438 0.000 0.887 83 L HN 0.232 nan 8.230 nan 0.000 0.432 84 K N 0.145 120.432 120.400 -0.187 0.000 2.144 84 K HA -0.297 4.023 4.320 -0.000 0.000 0.209 84 K C 2.078 178.599 176.600 -0.131 0.000 1.047 84 K CA 2.154 58.368 56.287 -0.121 0.000 0.927 84 K CB -0.417 32.043 32.500 -0.066 0.000 0.716 84 K HN 0.153 nan 8.250 nan 0.000 0.454 85 K N -0.099 120.178 120.400 -0.204 0.000 2.020 85 K HA -0.065 4.255 4.320 -0.000 0.000 0.212 85 K C 1.887 178.388 176.600 -0.165 0.000 1.050 85 K CA 1.934 58.086 56.287 -0.225 0.000 0.929 85 K CB -0.828 31.406 32.500 -0.442 0.000 0.714 85 K HN 0.246 nan 8.250 nan 0.000 0.443 86 A N -0.605 122.107 122.820 -0.180 0.000 2.066 86 A HA 0.244 4.564 4.320 -0.000 0.000 0.218 86 A C 0.722 178.242 177.584 -0.108 0.000 1.157 86 A CA 0.934 52.890 52.037 -0.136 0.000 0.670 86 A CB -0.542 18.370 19.000 -0.146 0.000 0.804 86 A HN 0.581 nan 8.150 nan 0.000 0.453 87 G N -0.426 108.307 108.800 -0.112 0.000 3.373 87 G HA2 0.288 4.248 3.960 -0.000 0.000 0.685 87 G HA3 0.288 4.248 3.960 -0.000 0.000 0.685 87 G C -0.613 174.235 174.900 -0.087 0.000 1.166 87 G CA -0.221 44.829 45.100 -0.084 0.000 1.063 87 G HN 1.449 nan 8.290 nan 0.000 0.481 88 I N -1.089 119.432 120.570 -0.082 0.000 2.825 88 I HA 0.411 4.581 4.170 -0.000 0.000 0.312 88 I C 0.682 176.767 176.117 -0.053 0.000 1.558 88 I CA -0.693 60.561 61.300 -0.077 0.000 0.779 88 I CB 0.760 38.691 38.000 -0.115 0.000 2.082 88 I HN 0.561 nan 8.210 nan 0.000 0.587 89 E N 1.093 121.270 120.200 -0.039 0.000 2.455 89 E HA -0.057 4.293 4.350 -0.000 0.000 0.202 89 E C 0.560 177.144 176.600 -0.026 0.000 1.045 89 E CA 0.596 56.980 56.400 -0.026 0.000 0.872 89 E CB 0.372 30.060 29.700 -0.020 0.000 0.792 89 E HN 0.599 nan 8.360 nan 0.000 0.542 90 V N 0.565 120.460 119.914 -0.032 0.000 3.851 90 V HA -0.090 4.030 4.120 -0.000 0.000 0.268 90 V C 1.415 177.493 176.094 -0.027 0.000 0.933 90 V CA 0.338 62.621 62.300 -0.028 0.000 0.934 90 V CB 0.175 31.982 31.823 -0.026 0.000 1.231 90 V HN 0.362 nan 8.190 nan 0.000 0.412 91 D N 0.484 120.874 120.400 -0.017 0.000 4.429 91 D HA -0.325 4.315 4.640 -0.000 0.000 0.235 91 D C 0.853 177.121 176.300 -0.053 0.000 1.091 91 D CA 2.539 56.536 54.000 -0.005 0.000 2.197 91 D CB -0.645 40.176 40.800 0.035 0.000 1.181 91 D HN 1.236 nan 8.370 nan 0.000 0.415 92 R N -0.259 120.212 120.500 -0.049 0.000 1.430 92 R HA -0.212 4.128 4.340 -0.000 0.000 0.404 92 R C -0.080 176.139 176.300 -0.134 0.000 1.314 92 R CA 1.359 57.404 56.100 -0.092 0.000 1.171 92 R CB -1.034 29.175 30.300 -0.151 0.000 3.410 92 R HN 0.287 nan 8.270 nan 0.000 0.488 93 K N 2.288 122.671 120.400 -0.028 0.000 2.587 93 K HA -0.234 4.086 4.320 -0.000 0.000 0.196 93 K C 1.382 177.848 176.600 -0.223 0.000 1.046 93 K CA 2.041 58.362 56.287 0.058 0.000 0.930 93 K CB -0.295 32.364 32.500 0.265 0.000 0.771 93 K HN 0.661 nan 8.250 nan 0.000 0.492 94 N N -0.014 118.235 118.700 -0.751 0.000 2.413 94 N HA 0.008 4.748 4.740 -0.000 0.000 0.193 94 N C 1.058 176.108 175.510 -0.765 0.000 1.043 94 N CA 0.550 52.585 53.050 -1.693 0.000 0.910 94 N CB -0.108 37.057 38.487 -2.203 0.000 1.111 94 N HN 0.068 nan 8.380 nan 0.000 0.452 95 L N 0.705 121.657 121.223 -0.452 0.000 2.633 95 L HA 0.104 4.444 4.340 -0.000 0.000 0.235 95 L C 1.872 178.664 176.870 -0.130 0.000 1.163 95 L CA 0.405 55.111 54.840 -0.223 0.000 0.859 95 L CB -0.481 41.492 42.059 -0.143 0.000 0.973 95 L HN 0.341 nan 8.230 nan 0.000 0.451 96 A N 0.529 123.274 122.820 -0.125 0.000 2.015 96 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 96 A C 2.006 179.525 177.584 -0.108 0.000 1.163 96 A CA 1.418 53.451 52.037 -0.006 0.000 0.646 96 A CB -0.451 18.604 19.000 0.091 0.000 0.806 96 A HN 0.668 nan 8.150 nan 0.000 0.448 97 D N 0.923 121.241 120.400 -0.137 0.000 2.381 97 D HA -0.260 4.380 4.640 -0.000 0.000 0.212 97 D C 1.547 177.760 176.300 -0.146 0.000 0.988 97 D CA 1.412 55.337 54.000 -0.126 0.000 0.942 97 D CB -0.627 40.134 40.800 -0.066 0.000 0.882 97 D HN 0.556 nan 8.370 nan 0.000 0.480 98 L N 0.768 121.919 121.223 -0.120 0.000 2.043 98 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 98 L C 2.974 179.737 176.870 -0.179 0.000 1.075 98 L CA 1.408 56.197 54.840 -0.086 0.000 0.752 98 L CB -0.825 41.232 42.059 -0.004 0.000 0.891 98 L HN 0.083 nan 8.230 nan 0.000 0.432 99 A N -0.404 122.161 122.820 -0.425 0.000 2.255 99 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 99 A C 2.119 179.427 177.584 -0.460 0.000 1.175 99 A CA 1.796 53.321 52.037 -0.854 0.000 0.682 99 A CB -0.607 17.115 19.000 -2.129 0.000 0.784 99 A HN 0.329 nan 8.150 nan 0.000 0.482 100 V N -1.311 118.437 119.914 -0.275 0.000 3.085 100 V HA 0.087 4.207 4.120 -0.000 0.000 0.245 100 V C 0.941 176.977 176.094 -0.097 0.000 1.114 100 V CA 0.557 62.757 62.300 -0.166 0.000 1.108 100 V CB -0.331 31.418 31.823 -0.123 0.000 0.798 100 V HN 0.454 nan 8.190 nan 0.000 0.471 101 R N 1.762 122.213 120.500 -0.081 0.000 2.295 101 R HA 0.397 4.737 4.340 -0.000 0.000 0.324 101 R C -0.341 175.947 176.300 -0.019 0.000 0.968 101 R CA -0.338 55.739 56.100 -0.038 0.000 0.837 101 R CB 0.715 30.999 30.300 -0.026 0.000 1.133 101 R HN 0.580 nan 8.270 nan 0.000 0.450 102 E N 2.223 122.422 120.200 -0.000 0.000 2.359 102 E HA -0.166 4.184 4.350 -0.000 0.000 0.157 102 E C -1.775 174.853 176.600 0.047 0.000 1.718 102 E CA -0.138 56.276 56.400 0.024 0.000 0.620 102 E CB -0.522 29.192 29.700 0.025 0.000 1.057 102 E HN 0.449 nan 8.360 nan 0.000 0.322 103 P HA -0.184 nan 4.420 nan 0.000 0.230 103 P C 0.946 178.363 177.300 0.195 0.000 1.158 103 P CA 0.986 64.169 63.100 0.140 0.000 0.769 103 P CB 0.291 32.067 31.700 0.127 0.000 0.807 104 Q N 0.110 119.988 119.800 0.130 0.000 2.217 104 Q HA -0.141 4.199 4.340 -0.000 0.000 0.209 104 Q C 2.187 178.264 176.000 0.129 0.000 0.988 104 Q CA 1.689 57.561 55.803 0.115 0.000 0.878 104 Q CB -1.412 27.370 28.738 0.074 0.000 0.909 104 Q HN 0.195 nan 8.270 nan 0.000 0.424 105 V N -0.333 119.664 119.914 0.139 0.000 2.229 105 V HA -0.219 3.901 4.120 -0.000 0.000 0.243 105 V C 1.783 178.013 176.094 0.227 0.000 1.042 105 V CA 1.696 64.084 62.300 0.146 0.000 1.000 105 V CB -0.877 31.023 31.823 0.128 0.000 0.637 105 V HN 0.240 nan 8.190 nan 0.000 0.446 106 F N 1.793 121.793 119.950 0.083 0.000 2.024 106 F HA -0.310 4.217 4.527 -0.000 0.000 0.296 106 F C 2.457 178.368 175.800 0.185 0.000 1.137 106 F CA 1.758 59.824 58.000 0.111 0.000 1.200 106 F CB -1.159 37.841 39.000 -0.000 0.000 0.954 106 F HN 0.091 nan 8.300 nan 0.000 0.497 107 A N -0.111 122.869 122.820 0.266 0.000 1.894 107 A HA -0.354 3.966 4.320 -0.000 0.000 0.220 107 A C 2.179 179.817 177.584 0.089 0.000 1.237 107 A CA 2.522 54.717 52.037 0.264 0.000 0.660 107 A CB -1.326 17.839 19.000 0.274 0.000 0.835 107 A HN 0.646 nan 8.150 nan 0.000 0.461 108 E N -0.561 119.690 120.200 0.085 0.000 2.051 108 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 108 E C 2.047 178.663 176.600 0.028 0.000 0.991 108 E CA 1.214 57.639 56.400 0.042 0.000 0.799 108 E CB -0.341 29.385 29.700 0.044 0.000 0.748 108 E HN 0.671 nan 8.360 nan 0.000 0.449 109 L N 0.647 121.907 121.223 0.062 0.000 2.013 109 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 109 L C 2.532 179.399 176.870 -0.005 0.000 1.073 109 L CA 1.043 55.908 54.840 0.041 0.000 0.753 109 L CB -0.830 41.340 42.059 0.185 0.000 0.890 109 L HN 0.066 nan 8.230 nan 0.000 0.432 110 V N -0.526 119.432 119.914 0.073 0.000 2.252 110 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 110 V C 2.552 178.647 176.094 0.002 0.000 1.056 110 V CA 1.875 64.237 62.300 0.103 0.000 1.022 110 V CB -0.705 31.146 31.823 0.046 0.000 0.641 110 V HN 0.435 nan 8.190 nan 0.000 0.445 111 E N 0.621 120.813 120.200 -0.013 0.000 2.007 111 E HA -0.221 4.129 4.350 -0.000 0.000 0.203 111 E C 2.300 178.870 176.600 -0.050 0.000 1.020 111 E CA 1.253 57.634 56.400 -0.031 0.000 0.845 111 E CB -0.690 28.993 29.700 -0.028 0.000 0.779 111 E HN 0.443 nan 8.360 nan 0.000 0.466 112 R N 0.660 121.128 120.500 -0.053 0.000 2.228 112 R HA -0.164 4.176 4.340 -0.000 0.000 0.259 112 R C 2.038 178.270 176.300 -0.113 0.000 1.183 112 R CA 1.385 57.441 56.100 -0.073 0.000 1.002 112 R CB -0.939 29.319 30.300 -0.071 0.000 0.879 112 R HN 0.282 nan 8.270 nan 0.000 0.467 113 A N 1.939 124.675 122.820 -0.140 0.000 1.864 113 A HA -0.116 4.204 4.320 -0.000 0.000 0.213 113 A C 2.050 179.557 177.584 -0.130 0.000 1.266 113 A CA 1.105 53.021 52.037 -0.201 0.000 0.612 113 A CB -0.342 18.451 19.000 -0.346 0.000 0.940 113 A HN 0.353 nan 8.150 nan 0.000 0.463 114 K N -0.032 120.326 120.400 -0.070 0.000 2.280 114 K HA 0.068 4.388 4.320 -0.000 0.000 0.202 114 K C 1.761 178.333 176.600 -0.045 0.000 1.047 114 K CA 1.343 57.608 56.287 -0.036 0.000 0.942 114 K CB -0.302 32.197 32.500 -0.002 0.000 0.739 114 K HN 0.277 nan 8.250 nan 0.000 0.457 115 A N 1.744 124.531 122.820 -0.056 0.000 1.898 115 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 115 A C 2.502 180.048 177.584 -0.064 0.000 1.183 115 A CA 1.109 53.115 52.037 -0.051 0.000 0.622 115 A CB -0.649 18.322 19.000 -0.049 0.000 0.824 115 A HN 0.440 nan 8.150 nan 0.000 0.444 116 A N -1.718 121.048 122.820 -0.089 0.000 1.948 116 A HA -0.097 4.223 4.320 -0.000 0.000 0.220 116 A C 1.084 178.606 177.584 -0.104 0.000 1.177 116 A CA 1.376 53.348 52.037 -0.109 0.000 0.636 116 A CB -0.130 18.777 19.000 -0.154 0.000 0.815 116 A HN 0.416 nan 8.150 nan 0.000 0.449 117 Q N -0.983 118.761 119.800 -0.094 0.000 2.533 117 Q HA 0.548 4.888 4.340 -0.000 0.000 0.251 117 Q C -0.336 175.647 176.000 -0.029 0.000 0.966 117 Q CA 0.475 56.240 55.803 -0.064 0.000 0.714 117 Q CB 1.102 29.792 28.738 -0.079 0.000 1.284 117 Q HN 0.499 nan 8.270 nan 0.000 0.478 118 G N 0.000 108.787 108.800 -0.021 0.000 5.446 118 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 118 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925