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 3ccv_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N 1.326 121.491 120.200 -0.058 0.000 2.384 2 E HA 0.462 4.812 4.350 0.000 0.000 0.266 2 E C -0.295 176.277 176.600 -0.048 0.000 1.012 2 E CA -0.096 56.268 56.400 -0.060 0.000 0.901 2 E CB 1.149 30.793 29.700 -0.094 0.000 0.967 2 E HN 0.595 nan 8.360 nan 0.000 0.435 3 A N 4.775 127.579 122.820 -0.028 0.000 2.561 3 A HA -0.045 4.275 4.320 0.000 0.000 0.234 3 A C 1.020 178.592 177.584 -0.020 0.000 1.055 3 A CA 0.082 52.111 52.037 -0.015 0.000 0.756 3 A CB 0.294 19.290 19.000 -0.007 0.000 0.986 3 A HN 0.899 nan 8.150 nan 0.000 0.505 4 L N 1.998 123.218 121.223 -0.006 0.000 2.095 4 L HA 0.135 4.475 4.340 0.000 0.000 0.204 4 L C 1.865 178.739 176.870 0.006 0.000 1.080 4 L CA 1.410 56.250 54.840 -0.000 0.000 0.759 4 L CB -0.324 41.747 42.059 0.020 0.000 0.914 4 L HN 1.229 nan 8.230 nan 0.000 0.439 5 G N -0.213 108.593 108.800 0.010 0.000 2.141 5 G HA2 -0.027 3.933 3.960 0.000 0.000 0.195 5 G HA3 -0.027 3.933 3.960 0.000 0.000 0.195 5 G C -0.008 174.904 174.900 0.021 0.000 1.012 5 G CA 0.003 45.110 45.100 0.012 0.000 0.696 5 G HN 0.712 nan 8.290 nan 0.000 0.508 6 A N -0.631 122.204 122.820 0.025 0.000 2.582 6 A HA 0.612 4.932 4.320 0.000 0.000 0.297 6 A C -1.232 176.372 177.584 0.033 0.000 1.059 6 A CA -0.443 51.614 52.037 0.032 0.000 0.705 6 A CB 0.961 19.988 19.000 0.044 0.000 1.279 6 A HN 0.171 nan 8.150 nan 0.000 0.404 7 D N 1.111 121.531 120.400 0.032 0.000 2.295 7 D HA 0.479 5.119 4.640 0.000 0.000 0.248 7 D C -0.170 176.152 176.300 0.037 0.000 1.154 7 D CA 0.397 54.416 54.000 0.032 0.000 0.857 7 D CB 1.465 42.281 40.800 0.027 0.000 1.117 7 D HN 0.305 nan 8.370 nan 0.000 0.468 8 V N 2.264 122.200 119.914 0.038 0.000 2.513 8 V HA 0.422 4.542 4.120 0.000 0.000 0.299 8 V C 0.416 176.529 176.094 0.032 0.000 1.035 8 V CA -0.759 61.564 62.300 0.039 0.000 0.889 8 V CB 2.007 33.852 31.823 0.038 0.000 0.988 8 V HN 0.465 nan 8.190 nan 0.000 0.440 9 T N 4.051 118.623 114.554 0.031 0.000 2.781 9 T HA 0.281 4.631 4.350 0.000 0.000 0.305 9 T C -0.053 174.656 174.700 0.016 0.000 1.001 9 T CA -0.301 61.813 62.100 0.024 0.000 0.950 9 T CB 0.552 69.434 68.868 0.024 0.000 0.955 9 T HN 0.700 nan 8.240 nan 0.000 0.471 10 Q N 1.694 121.497 119.800 0.005 0.000 2.264 10 Q HA 0.225 4.565 4.340 0.000 0.000 0.296 10 Q C 1.398 177.391 176.000 -0.011 0.000 1.103 10 Q CA 0.334 56.129 55.803 -0.014 0.000 0.967 10 Q CB 0.249 28.961 28.738 -0.044 0.000 1.090 10 Q HN 0.852 nan 8.270 nan 0.000 0.379 11 G N 3.034 111.829 108.800 -0.009 0.000 3.088 11 G HA2 0.221 4.181 3.960 0.000 0.000 0.217 11 G HA3 0.221 4.181 3.960 0.000 0.000 0.217 11 G C -0.014 174.880 174.900 -0.010 0.000 1.159 11 G CA -0.073 45.026 45.100 -0.002 0.000 0.760 11 G HN 0.406 nan 8.290 nan 0.000 0.550 12 L N -0.478 120.729 121.223 -0.026 0.000 2.303 12 L HA 0.695 5.035 4.340 0.000 0.000 0.266 12 L C -0.357 176.491 176.870 -0.037 0.000 1.011 12 L CA -0.958 53.864 54.840 -0.030 0.000 0.818 12 L CB 2.168 44.202 42.059 -0.042 0.000 1.326 12 L HN -0.043 nan 8.230 nan 0.000 0.435 13 E N -0.046 120.140 120.200 -0.024 0.000 2.433 13 E HA 0.281 4.631 4.350 0.000 0.000 0.273 13 E C -1.393 175.188 176.600 -0.032 0.000 0.950 13 E CA -1.103 55.288 56.400 -0.015 0.000 0.796 13 E CB 2.802 32.531 29.700 0.049 0.000 1.330 13 E HN 0.338 nan 8.360 nan 0.000 0.455 14 K N 0.172 120.551 120.400 -0.036 0.000 2.447 14 K HA 0.114 4.434 4.320 0.000 0.000 0.281 14 K C 0.589 177.156 176.600 -0.054 0.000 1.031 14 K CA 1.373 57.634 56.287 -0.044 0.000 1.019 14 K CB -0.041 32.436 32.500 -0.038 0.000 0.918 14 K HN 0.736 nan 8.250 nan 0.000 0.476 15 G N 2.170 110.943 108.800 -0.044 0.000 2.194 15 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 15 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 15 G C 0.029 174.909 174.900 -0.032 0.000 0.987 15 G CA 0.102 45.176 45.100 -0.043 0.000 0.635 15 G HN 0.633 nan 8.290 nan 0.000 0.520 16 S N 0.289 115.972 115.700 -0.029 0.000 2.579 16 S HA 0.552 5.022 4.470 0.000 0.000 0.275 16 S C 0.482 175.068 174.600 -0.023 0.000 1.345 16 S CA 0.046 58.233 58.200 -0.022 0.000 1.031 16 S CB 0.712 63.899 63.200 -0.021 0.000 0.892 16 S HN 0.412 nan 8.310 nan 0.000 0.529 17 L N 4.552 125.764 121.223 -0.018 0.000 2.280 17 L HA 0.593 4.933 4.340 0.000 0.000 0.287 17 L C -0.014 176.845 176.870 -0.020 0.000 1.023 17 L CA -0.406 54.423 54.840 -0.019 0.000 0.819 17 L CB 0.552 42.603 42.059 -0.014 0.000 1.212 17 L HN 0.604 nan 8.230 nan 0.000 0.420 18 I N -1.114 119.441 120.570 -0.025 0.000 3.108 18 I HA 0.625 4.795 4.170 0.000 0.000 0.312 18 I C -0.140 175.960 176.117 -0.029 0.000 1.095 18 I CA -0.716 60.566 61.300 -0.029 0.000 1.000 18 I CB 2.197 40.173 38.000 -0.040 0.000 1.229 18 I HN 0.253 nan 8.210 nan 0.000 0.454 19 T N 1.516 116.052 114.554 -0.029 0.000 2.897 19 T HA 0.164 4.514 4.350 0.000 0.000 0.294 19 T C -0.410 174.268 174.700 -0.037 0.000 1.004 19 T CA -0.252 61.832 62.100 -0.027 0.000 1.106 19 T CB 0.902 69.757 68.868 -0.020 0.000 0.949 19 T HN 0.669 nan 8.240 nan 0.000 0.520 20 C N 4.158 123.438 119.300 -0.033 0.000 2.168 20 C HA 0.624 5.084 4.460 0.000 0.000 0.333 20 C C 1.197 176.166 174.990 -0.035 0.000 1.106 20 C CA -0.958 58.037 59.018 -0.039 0.000 1.574 20 C CB -2.225 25.494 27.740 -0.035 0.000 2.055 20 C HN 0.964 nan 8.230 nan 0.000 0.473 21 A N 5.434 128.229 122.820 -0.042 0.000 3.052 21 A HA 0.460 4.780 4.320 0.000 0.000 0.266 21 A C 0.127 177.693 177.584 -0.031 0.000 1.855 21 A CA 0.286 52.303 52.037 -0.034 0.000 1.473 21 A CB -0.634 18.342 19.000 -0.041 0.000 1.038 21 A HN 1.013 nan 8.150 nan 0.000 0.619 22 D N -1.719 118.666 120.400 -0.026 0.000 2.792 22 D HA 0.106 4.746 4.640 0.000 0.000 0.335 22 D C -0.417 175.872 176.300 -0.018 0.000 1.353 22 D CA -0.373 53.613 54.000 -0.023 0.000 0.839 22 D CB -0.177 40.606 40.800 -0.029 0.000 1.396 22 D HN 0.040 nan 8.370 nan 0.000 0.479 23 N N -1.417 117.274 118.700 -0.015 0.000 2.279 23 N HA 0.065 4.805 4.740 0.000 0.000 0.226 23 N C 0.863 176.365 175.510 -0.014 0.000 1.126 23 N CA 0.350 53.392 53.050 -0.012 0.000 0.846 23 N CB -0.229 38.253 38.487 -0.009 0.000 1.050 23 N HN 0.527 nan 8.380 nan 0.000 0.502 24 T N -4.220 110.324 114.554 -0.017 0.000 2.929 24 T HA 0.135 4.485 4.350 0.000 0.000 0.271 24 T C 1.570 176.260 174.700 -0.015 0.000 1.085 24 T CA 1.195 63.285 62.100 -0.018 0.000 1.125 24 T CB -0.407 68.447 68.868 -0.023 0.000 0.874 24 T HN 0.459 nan 8.240 nan 0.000 0.494 25 G N 0.801 109.592 108.800 -0.015 0.000 2.231 25 G HA2 0.079 4.039 3.960 0.000 0.000 0.206 25 G HA3 0.079 4.039 3.960 0.000 0.000 0.206 25 G C 0.200 175.092 174.900 -0.014 0.000 0.996 25 G CA -0.213 44.880 45.100 -0.013 0.000 0.645 25 G HN 1.163 nan 8.290 nan 0.000 0.498 26 A N 0.402 123.212 122.820 -0.017 0.000 2.276 26 A HA 0.802 5.122 4.320 0.000 0.000 0.300 26 A C 1.108 178.681 177.584 -0.019 0.000 1.235 26 A CA 0.275 52.301 52.037 -0.019 0.000 0.867 26 A CB 0.460 19.447 19.000 -0.023 0.000 1.137 26 A HN 0.383 nan 8.150 nan 0.000 0.527 27 R N 1.267 121.757 120.500 -0.017 0.000 2.103 27 R HA 0.124 4.464 4.340 0.000 0.000 0.212 27 R C 0.454 176.744 176.300 -0.018 0.000 1.107 27 R CA 0.667 56.758 56.100 -0.016 0.000 1.025 27 R CB 0.285 30.578 30.300 -0.012 0.000 0.929 27 R HN 0.820 nan 8.270 nan 0.000 0.456 28 E N 1.078 121.268 120.200 -0.018 0.000 2.187 28 E HA 0.362 4.712 4.350 0.000 0.000 0.268 28 E C -1.257 175.330 176.600 -0.022 0.000 0.896 28 E CA -0.380 56.009 56.400 -0.019 0.000 0.766 28 E CB 1.250 30.941 29.700 -0.015 0.000 1.142 28 E HN 0.006 nan 8.360 nan 0.000 0.408 29 L N 3.651 124.858 121.223 -0.026 0.000 2.334 29 L HA 0.526 4.866 4.340 0.000 0.000 0.273 29 L C -0.227 176.626 176.870 -0.028 0.000 1.013 29 L CA -0.915 53.907 54.840 -0.030 0.000 0.816 29 L CB 1.816 43.852 42.059 -0.038 0.000 1.278 29 L HN 0.426 nan 8.230 nan 0.000 0.431 30 K N 2.218 122.601 120.400 -0.027 0.000 2.394 30 K HA 0.414 4.734 4.320 0.000 0.000 0.260 30 K C -1.069 175.513 176.600 -0.029 0.000 0.967 30 K CA -0.622 55.649 56.287 -0.026 0.000 0.855 30 K CB 1.681 34.168 32.500 -0.023 0.000 1.101 30 K HN 0.371 nan 8.250 nan 0.000 0.433 31 V N 6.688 126.583 119.914 -0.032 0.000 2.540 31 V HA -0.033 4.087 4.120 0.000 0.000 0.297 31 V C 1.358 177.435 176.094 -0.028 0.000 1.024 31 V CA 0.603 62.883 62.300 -0.034 0.000 1.105 31 V CB 0.457 32.255 31.823 -0.040 0.000 0.938 31 V HN 0.843 nan 8.190 nan 0.000 0.482 32 I N 2.072 122.629 120.570 -0.021 0.000 3.565 32 I HA 0.139 4.309 4.170 0.000 0.000 0.287 32 I C 0.871 176.986 176.117 -0.004 0.000 1.193 32 I CA 0.651 61.943 61.300 -0.013 0.000 1.402 32 I CB 0.734 38.730 38.000 -0.008 0.000 1.284 32 I HN 0.636 nan 8.210 nan 0.000 0.454 33 S N -0.508 115.194 115.700 0.003 0.000 2.638 33 S HA 0.555 5.025 4.470 0.000 0.000 0.274 33 S C -0.925 173.689 174.600 0.023 0.000 1.157 33 S CA -0.480 57.734 58.200 0.023 0.000 0.826 33 S CB 3.031 66.256 63.200 0.041 0.000 1.139 33 S HN -0.183 nan 8.310 nan 0.000 0.474 34 V N 2.195 122.136 119.914 0.045 0.000 2.407 34 V HA 0.336 4.456 4.120 0.000 0.000 0.291 34 V C -0.333 175.844 176.094 0.139 0.000 1.018 34 V CA -0.671 61.660 62.300 0.053 0.000 0.842 34 V CB 1.025 32.808 31.823 -0.068 0.000 0.996 34 V HN 0.963 nan 8.190 nan 0.000 0.426 35 H N 3.857 122.965 119.070 0.063 0.000 3.094 35 H HA 0.325 4.881 4.556 0.000 0.000 0.320 35 H C 1.352 176.746 175.328 0.111 0.000 1.000 35 H CA 1.949 58.044 56.048 0.079 0.000 1.413 35 H CB 0.590 30.392 29.762 0.067 0.000 1.405 35 H HN 1.070 nan 8.280 nan 0.000 0.586 36 G N 3.270 111.843 108.800 -0.378 0.000 2.166 36 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 36 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 36 G C -0.128 174.776 174.900 0.007 0.000 0.986 36 G CA 0.580 45.563 45.100 -0.195 0.000 0.683 36 G HN 0.745 nan 8.290 nan 0.000 0.527 37 Y N 1.004 121.265 120.300 -0.064 0.000 2.310 37 Y HA 0.624 5.174 4.550 0.000 0.000 0.326 37 Y C 0.204 176.089 175.900 -0.025 0.000 1.151 37 Y CA -0.528 57.558 58.100 -0.023 0.000 1.195 37 Y CB 1.935 40.396 38.460 0.002 0.000 1.210 37 Y HN 0.302 nan 8.280 nan 0.000 0.483 38 S N 4.169 119.368 115.700 -0.835 0.000 2.720 38 S HA 0.603 5.073 4.470 0.000 0.000 0.278 38 S C -0.082 173.968 174.600 -0.917 0.000 1.172 38 S CA -0.118 57.730 58.200 -0.588 0.000 1.019 38 S CB 0.242 63.262 63.200 -0.300 0.000 1.049 38 S HN 1.141 nan 8.310 nan 0.000 0.483 39 G N 1.910 110.343 108.800 -0.611 0.000 3.086 39 G HA2 0.598 4.558 3.960 0.000 0.000 0.159 39 G HA3 0.598 4.558 3.960 0.000 0.000 0.159 39 G C -0.045 174.779 174.900 -0.126 0.000 1.654 39 G CA 0.079 44.999 45.100 -0.299 0.000 1.078 39 G HN 0.840 nan 8.290 nan 0.000 0.558 40 T N -1.457 113.088 114.554 -0.015 0.000 2.853 40 T HA 0.402 4.752 4.350 0.000 0.000 0.311 40 T C -0.917 173.795 174.700 0.020 0.000 1.307 40 T CA -0.665 61.430 62.100 -0.009 0.000 1.019 40 T CB 1.490 70.355 68.868 -0.004 0.000 1.264 40 T HN 0.514 nan 8.240 nan 0.000 0.497 41 K N 2.445 122.853 120.400 0.013 0.000 2.491 41 K HA -0.012 4.308 4.320 0.000 0.000 0.279 41 K C 0.362 176.983 176.600 0.034 0.000 1.026 41 K CA 0.739 57.040 56.287 0.023 0.000 1.070 41 K CB -0.005 32.503 32.500 0.013 0.000 0.887 41 K HN 0.676 nan 8.250 nan 0.000 0.481 42 N N 0.816 119.548 118.700 0.054 0.000 2.946 42 N HA -0.222 4.518 4.740 0.000 0.000 0.207 42 N C -0.313 175.247 175.510 0.085 0.000 0.906 42 N CA 1.201 54.291 53.050 0.068 0.000 1.035 42 N CB -0.952 37.555 38.487 0.033 0.000 0.998 42 N HN 0.756 nan 8.380 nan 0.000 0.595 43 R N 1.702 122.250 120.500 0.079 0.000 2.389 43 R HA 0.110 4.450 4.340 0.000 0.000 0.295 43 R C -0.619 175.812 176.300 0.218 0.000 1.075 43 R CA -0.181 55.967 56.100 0.081 0.000 1.005 43 R CB 0.316 30.671 30.300 0.090 0.000 0.987 43 R HN 0.061 nan 8.270 nan 0.000 0.452 44 H N 5.317 124.420 119.070 0.056 0.000 2.767 44 H HA 0.143 4.699 4.556 -0.000 0.000 0.316 44 H C -1.894 173.463 175.328 0.049 0.000 1.059 44 H CA -2.369 53.705 56.048 0.042 0.000 1.461 44 H CB 0.568 30.338 29.762 0.013 0.000 1.475 44 H HN 0.475 nan 8.280 nan 0.000 0.531 45 P HA -0.009 nan 4.420 nan 0.000 0.261 45 P C -0.247 176.925 177.300 -0.213 0.000 1.203 45 P CA -0.103 63.032 63.100 0.059 0.000 0.767 45 P CB 0.374 32.161 31.700 0.145 0.000 0.785 46 K N 2.459 122.603 120.400 -0.426 0.000 2.205 46 K HA 0.727 5.047 4.320 0.000 0.000 0.279 46 K C -0.506 175.868 176.600 -0.378 0.000 1.027 46 K CA -0.961 55.142 56.287 -0.308 0.000 0.932 46 K CB 1.322 33.720 32.500 -0.171 0.000 1.032 46 K HN 0.339 nan 8.250 nan 0.000 0.466 47 A N 2.059 124.761 122.820 -0.197 0.000 2.401 47 A HA 0.823 5.143 4.320 0.000 0.000 0.310 47 A C -0.476 177.059 177.584 -0.082 0.000 1.075 47 A CA -0.381 51.571 52.037 -0.142 0.000 0.746 47 A CB 1.896 20.832 19.000 -0.108 0.000 1.277 47 A HN 0.910 nan 8.150 nan 0.000 0.425 48 G N -0.418 108.349 108.800 -0.056 0.000 2.827 48 G HA2 0.561 4.521 3.960 0.000 0.000 0.296 48 G HA3 0.561 4.521 3.960 0.000 0.000 0.296 48 G C -1.184 173.701 174.900 -0.026 0.000 1.362 48 G CA -0.819 44.261 45.100 -0.034 0.000 0.809 48 G HN 1.113 nan 8.290 nan 0.000 0.522 49 L N 1.124 122.332 121.223 -0.024 0.000 2.601 49 L HA 0.394 4.734 4.340 0.000 0.000 0.277 49 L C 1.545 178.426 176.870 0.018 0.000 1.219 49 L CA 2.422 57.242 54.840 -0.032 0.000 0.915 49 L CB 0.294 42.336 42.059 -0.028 0.000 1.160 49 L HN 1.896 nan 8.230 nan 0.000 0.494 50 G N 2.384 111.209 108.800 0.041 0.000 2.176 50 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 50 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 50 G C 0.148 175.171 174.900 0.206 0.000 0.979 50 G CA 0.168 45.358 45.100 0.151 0.000 0.641 50 G HN 0.657 nan 8.290 nan 0.000 0.530 51 D N 0.262 120.722 120.400 0.100 0.000 2.225 51 D HA 0.436 5.076 4.640 0.000 0.000 0.249 51 D C 0.257 176.584 176.300 0.045 0.000 1.052 51 D CA -0.150 53.911 54.000 0.102 0.000 0.909 51 D CB 1.420 42.248 40.800 0.045 0.000 1.186 51 D HN 0.270 nan 8.370 nan 0.000 0.431 52 K N 2.285 122.736 120.400 0.086 0.000 2.234 52 K HA 0.423 4.743 4.320 0.000 0.000 0.277 52 K C -0.361 176.254 176.600 0.024 0.000 1.038 52 K CA -0.480 55.789 56.287 -0.029 0.000 0.888 52 K CB 0.453 32.931 32.500 -0.036 0.000 1.091 52 K HN 0.461 nan 8.250 nan 0.000 0.467 53 I N -0.048 120.502 120.570 -0.034 0.000 2.846 53 I HA 0.475 4.645 4.170 0.000 0.000 0.307 53 I C -0.508 175.600 176.117 -0.014 0.000 1.053 53 I CA -0.822 60.474 61.300 -0.006 0.000 1.050 53 I CB 2.288 40.268 38.000 -0.034 0.000 1.239 53 I HN 0.302 nan 8.210 nan 0.000 0.439 54 T N 3.625 118.184 114.554 0.008 0.000 2.909 54 T HA 0.672 5.022 4.350 0.000 0.000 0.286 54 T C -0.194 174.497 174.700 -0.014 0.000 1.002 54 T CA -0.339 61.763 62.100 0.002 0.000 1.074 54 T CB 1.693 70.574 68.868 0.022 0.000 0.984 54 T HN 0.487 nan 8.240 nan 0.000 0.495 55 V N 1.383 121.285 119.914 -0.020 0.000 3.147 55 V HA 0.722 4.842 4.120 0.000 0.000 0.306 55 V C -0.497 175.584 176.094 -0.022 0.000 1.209 55 V CA -1.206 61.079 62.300 -0.025 0.000 1.023 55 V CB 2.375 34.176 31.823 -0.037 0.000 1.059 55 V HN 1.000 nan 8.190 nan 0.000 0.435 56 S N 0.484 116.171 115.700 -0.021 0.000 2.532 56 S HA 0.768 5.238 4.470 0.000 0.000 0.301 56 S C -0.837 173.750 174.600 -0.020 0.000 1.083 56 S CA -0.729 57.460 58.200 -0.018 0.000 1.025 56 S CB 1.812 65.003 63.200 -0.016 0.000 1.056 56 S HN 0.635 nan 8.310 nan 0.000 0.494 57 V N 4.020 123.923 119.914 -0.019 0.000 2.372 57 V HA 0.190 4.310 4.120 0.000 0.000 0.261 57 V C 1.157 177.241 176.094 -0.016 0.000 1.055 57 V CA -0.096 62.192 62.300 -0.019 0.000 0.930 57 V CB -0.046 31.766 31.823 -0.018 0.000 1.031 57 V HN 1.140 nan 8.190 nan 0.000 0.479 58 T N 3.813 118.357 114.554 -0.017 0.000 2.809 58 T HA 0.057 4.407 4.350 0.000 0.000 0.260 58 T C 0.664 175.356 174.700 -0.013 0.000 1.039 58 T CA 0.984 63.075 62.100 -0.014 0.000 1.141 58 T CB 0.106 68.965 68.868 -0.015 0.000 0.869 58 T HN 0.522 nan 8.240 nan 0.000 0.437 59 K N 0.016 120.408 120.400 -0.013 0.000 2.426 59 K HA 0.615 4.935 4.320 0.000 0.000 0.251 59 K C -0.148 176.445 176.600 -0.012 0.000 0.941 59 K CA -0.623 55.657 56.287 -0.011 0.000 0.808 59 K CB 2.575 35.068 32.500 -0.010 0.000 1.265 59 K HN 0.328 nan 8.250 nan 0.000 0.432 60 G N 0.129 108.922 108.800 -0.010 0.000 2.332 60 G HA2 -0.034 3.926 3.960 0.000 0.000 0.265 60 G HA3 -0.034 3.926 3.960 0.000 0.000 0.265 60 G C -0.939 173.956 174.900 -0.009 0.000 1.329 60 G CA -0.647 44.447 45.100 -0.010 0.000 0.949 60 G HN 0.605 nan 8.290 nan 0.000 0.476 61 T N -0.190 114.358 114.554 -0.009 0.000 2.918 61 T HA 0.512 4.862 4.350 0.000 0.000 0.302 61 T C -1.268 173.427 174.700 -0.008 0.000 1.045 61 T CA -0.360 61.736 62.100 -0.008 0.000 1.114 61 T CB 1.667 70.531 68.868 -0.008 0.000 0.965 61 T HN 0.222 nan 8.240 nan 0.000 0.540 62 P HA -0.153 nan 4.420 nan 0.000 0.216 62 P C 1.631 178.927 177.300 -0.007 0.000 1.154 62 P CA 1.056 64.152 63.100 -0.007 0.000 0.865 62 P CB 0.104 31.801 31.700 -0.006 0.000 0.789 63 E N -1.307 118.889 120.200 -0.007 0.000 2.072 63 E HA -0.119 4.231 4.350 0.000 0.000 0.191 63 E C 1.904 178.499 176.600 -0.009 0.000 0.985 63 E CA 1.196 57.592 56.400 -0.007 0.000 0.801 63 E CB -0.631 29.065 29.700 -0.007 0.000 0.750 63 E HN 0.267 nan 8.360 nan 0.000 0.452 64 M N 0.308 119.902 119.600 -0.010 0.000 2.288 64 M HA 0.007 4.487 4.480 0.000 0.000 0.266 64 M C 1.018 177.310 176.300 -0.012 0.000 1.072 64 M CA 0.562 55.854 55.300 -0.012 0.000 1.132 64 M CB -0.509 32.083 32.600 -0.014 0.000 1.386 64 M HN -0.105 nan 8.290 nan 0.000 0.432 65 R N 0.689 121.182 120.500 -0.011 0.000 2.698 65 R HA 0.014 4.354 4.340 0.000 0.000 0.266 65 R C 0.626 176.920 176.300 -0.010 0.000 1.026 65 R CA 0.242 56.336 56.100 -0.011 0.000 1.102 65 R CB 0.365 30.659 30.300 -0.010 0.000 0.978 65 R HN 0.283 nan 8.270 nan 0.000 0.436 66 R N -0.241 120.253 120.500 -0.011 0.000 3.922 66 R HA -0.234 4.106 4.340 0.000 0.000 0.447 66 R C -0.388 175.906 176.300 -0.010 0.000 1.035 66 R CA 1.220 57.314 56.100 -0.010 0.000 1.289 66 R CB -0.991 29.305 30.300 -0.008 0.000 1.906 66 R HN 0.701 nan 8.270 nan 0.000 0.540 67 Q N 0.854 120.647 119.800 -0.011 0.000 2.340 67 Q HA 0.338 4.678 4.340 0.000 0.000 0.249 67 Q C -0.255 175.737 176.000 -0.013 0.000 0.957 67 Q CA -0.054 55.742 55.803 -0.011 0.000 0.882 67 Q CB 1.646 30.377 28.738 -0.012 0.000 1.235 67 Q HN -0.067 nan 8.270 nan 0.000 0.439 68 V N 5.195 125.103 119.914 -0.011 0.000 2.318 68 V HA 0.380 4.500 4.120 0.000 0.000 0.271 68 V C -0.213 175.874 176.094 -0.012 0.000 1.030 68 V CA -0.238 62.056 62.300 -0.010 0.000 0.844 68 V CB 0.257 32.077 31.823 -0.006 0.000 1.015 68 V HN 0.538 nan 8.190 nan 0.000 0.460 69 L N 3.416 124.628 121.223 -0.018 0.000 2.350 69 L HA 0.657 4.997 4.340 0.000 0.000 0.260 69 L C -0.116 176.735 176.870 -0.031 0.000 1.015 69 L CA -0.881 53.944 54.840 -0.024 0.000 0.821 69 L CB 2.447 44.489 42.059 -0.029 0.000 1.370 69 L HN 0.414 nan 8.230 nan 0.000 0.416 70 E N 0.426 120.603 120.200 -0.039 0.000 2.319 70 E HA 0.713 5.063 4.350 0.000 0.000 0.268 70 E C -0.697 175.851 176.600 -0.088 0.000 1.050 70 E CA -0.409 55.958 56.400 -0.056 0.000 0.878 70 E CB 1.911 31.574 29.700 -0.060 0.000 1.066 70 E HN 0.641 nan 8.360 nan 0.000 0.406 71 A N 1.512 124.262 122.820 -0.116 0.000 2.583 71 A HA 0.667 4.987 4.320 0.000 0.000 0.289 71 A C -1.488 175.958 177.584 -0.230 0.000 1.151 71 A CA -0.606 51.338 52.037 -0.155 0.000 0.695 71 A CB 1.546 20.477 19.000 -0.115 0.000 1.290 71 A HN 0.321 nan 8.150 nan 0.000 0.419 72 V N 0.530 120.273 119.914 -0.285 0.000 2.588 72 V HA 0.402 4.522 4.120 0.000 0.000 0.304 72 V C -0.450 175.501 176.094 -0.238 0.000 1.042 72 V CA -0.620 61.447 62.300 -0.389 0.000 0.877 72 V CB 1.803 33.186 31.823 -0.734 0.000 0.996 72 V HN 0.713 nan 8.190 nan 0.000 0.425 73 V N 5.927 125.738 119.914 -0.170 0.000 2.421 73 V HA 0.083 4.203 4.120 0.000 0.000 0.271 73 V C 0.972 176.983 176.094 -0.138 0.000 1.031 73 V CA 0.331 62.553 62.300 -0.130 0.000 1.032 73 V CB 0.970 32.737 31.823 -0.092 0.000 1.009 73 V HN 0.744 nan 8.190 nan 0.000 0.477 74 V N 5.369 125.182 119.914 -0.168 0.000 2.949 74 V HA 0.200 4.320 4.120 0.000 0.000 0.245 74 V C 0.944 176.818 176.094 -0.366 0.000 1.086 74 V CA 1.075 63.258 62.300 -0.194 0.000 1.097 74 V CB -0.119 31.613 31.823 -0.151 0.000 0.762 74 V HN 0.830 nan 8.190 nan 0.000 0.470 75 R N 0.198 120.455 120.500 -0.406 0.000 2.707 75 R HA 0.655 4.995 4.340 0.000 0.000 0.272 75 R C -1.309 174.769 176.300 -0.370 0.000 1.011 75 R CA -0.578 55.091 56.100 -0.719 0.000 0.893 75 R CB 2.197 32.141 30.300 -0.594 0.000 1.233 75 R HN 0.401 nan 8.270 nan 0.000 0.464 76 Q N 0.762 120.391 119.800 -0.286 0.000 2.391 76 Q HA 0.418 4.758 4.340 0.000 0.000 0.279 76 Q C -0.423 175.656 176.000 0.132 0.000 1.028 76 Q CA -1.022 54.761 55.803 -0.034 0.000 0.836 76 Q CB 2.175 30.894 28.738 -0.032 0.000 1.414 76 Q HN 0.483 nan 8.270 nan 0.000 0.397 77 R N 0.514 121.071 120.500 0.096 0.000 2.073 77 R HA 0.011 4.351 4.340 0.000 0.000 0.229 77 R C 0.227 176.584 176.300 0.095 0.000 1.120 77 R CA 0.875 57.040 56.100 0.109 0.000 0.967 77 R CB -0.027 30.311 30.300 0.064 0.000 0.862 77 R HN 0.457 nan 8.270 nan 0.000 0.436 78 K N 2.007 122.449 120.400 0.071 0.000 2.401 78 K HA 0.073 4.393 4.320 0.000 0.000 0.278 78 K C -2.450 174.197 176.600 0.079 0.000 1.018 78 K CA -1.763 54.558 56.287 0.057 0.000 0.981 78 K CB 0.614 33.136 32.500 0.037 0.000 0.933 78 K HN -0.215 nan 8.250 nan 0.000 0.477 79 P HA 0.087 nan 4.420 nan 0.000 0.270 79 P C -0.783 176.557 177.300 0.067 0.000 1.223 79 P CA -0.030 63.108 63.100 0.064 0.000 0.785 79 P CB 0.366 32.087 31.700 0.035 0.000 0.923 80 I N -1.925 118.691 120.570 0.076 0.000 2.689 80 I HA 0.646 4.816 4.170 0.000 0.000 0.299 80 I C -0.565 175.583 176.117 0.051 0.000 1.059 80 I CA -1.430 59.912 61.300 0.069 0.000 1.055 80 I CB 2.824 40.881 38.000 0.094 0.000 1.243 80 I HN 0.097 nan 8.210 nan 0.000 0.425 81 R N 4.617 125.141 120.500 0.040 0.000 2.255 81 R HA 0.519 4.859 4.340 0.000 0.000 0.326 81 R C -0.708 175.610 176.300 0.030 0.000 0.986 81 R CA -0.624 55.494 56.100 0.030 0.000 0.847 81 R CB 1.129 31.442 30.300 0.023 0.000 1.111 81 R HN 0.767 nan 8.270 nan 0.000 0.452 82 R N 4.314 124.830 120.500 0.026 0.000 2.500 82 R HA 0.193 4.533 4.340 0.000 0.000 0.277 82 R C -1.717 174.593 176.300 0.017 0.000 1.026 82 R CA -1.911 54.203 56.100 0.024 0.000 1.058 82 R CB 0.851 31.165 30.300 0.023 0.000 1.078 82 R HN 0.487 nan 8.270 nan 0.000 0.509 83 P HA -0.251 nan 4.420 nan 0.000 0.219 83 P C 0.377 177.683 177.300 0.009 0.000 1.153 83 P CA 1.545 64.652 63.100 0.012 0.000 0.865 83 P CB 0.066 31.772 31.700 0.011 0.000 0.788 84 D N -2.017 118.388 120.400 0.008 0.000 2.325 84 D HA 0.038 4.678 4.640 0.000 0.000 0.234 84 D C 1.340 177.643 176.300 0.005 0.000 1.122 84 D CA 0.591 54.594 54.000 0.005 0.000 0.850 84 D CB -0.837 39.966 40.800 0.004 0.000 0.921 84 D HN 0.253 nan 8.370 nan 0.000 0.513 85 G N 0.326 109.130 108.800 0.007 0.000 2.245 85 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 85 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 85 G C 0.570 175.473 174.900 0.005 0.000 0.985 85 G CA 0.645 45.748 45.100 0.006 0.000 0.625 85 G HN 0.481 nan 8.290 nan 0.000 0.536 86 T N 2.846 117.402 114.554 0.004 0.000 2.930 86 T HA 0.494 4.844 4.350 0.000 0.000 0.306 86 T C 0.708 175.410 174.700 0.002 0.000 1.045 86 T CA -0.086 62.014 62.100 -0.000 0.000 1.134 86 T CB 0.904 69.769 68.868 -0.005 0.000 0.961 86 T HN 0.287 nan 8.240 nan 0.000 0.545 87 R N 1.707 122.206 120.500 -0.002 0.000 2.486 87 R HA 0.652 4.992 4.340 0.000 0.000 0.286 87 R C -0.873 175.419 176.300 -0.013 0.000 0.999 87 R CA -0.627 55.474 56.100 0.002 0.000 0.993 87 R CB 1.287 31.589 30.300 0.003 0.000 1.084 87 R HN 0.380 nan 8.270 nan 0.000 0.487 88 V N 2.818 122.730 119.914 -0.004 0.000 2.638 88 V HA 0.447 4.567 4.120 0.000 0.000 0.306 88 V C -0.390 175.688 176.094 -0.027 0.000 1.052 88 V CA -0.910 61.359 62.300 -0.051 0.000 0.885 88 V CB 2.108 33.910 31.823 -0.035 0.000 0.999 88 V HN 0.753 nan 8.190 nan 0.000 0.424 89 K N 3.026 123.346 120.400 -0.134 0.000 2.477 89 K HA 0.806 5.126 4.320 0.000 0.000 0.255 89 K C -1.704 174.759 176.600 -0.228 0.000 0.952 89 K CA -0.734 55.536 56.287 -0.027 0.000 0.826 89 K CB 2.394 34.903 32.500 0.015 0.000 1.331 89 K HN 0.275 nan 8.250 nan 0.000 0.437 90 F N 0.694 120.646 119.950 0.003 0.000 2.509 90 F HA 0.258 4.785 4.527 0.000 0.000 0.334 90 F C 1.829 177.629 175.800 0.001 0.000 1.060 90 F CA -0.937 57.064 58.000 0.002 0.000 0.997 90 F CB 1.286 40.287 39.000 0.002 0.000 1.271 90 F HN 0.787 nan 8.300 nan 0.000 0.488 91 E N 0.490 120.795 120.200 0.175 0.000 2.204 91 E HA -0.140 4.210 4.350 0.000 0.000 0.194 91 E C -0.315 176.342 176.600 0.095 0.000 0.989 91 E CA 1.299 57.757 56.400 0.096 0.000 0.824 91 E CB -0.095 29.647 29.700 0.071 0.000 0.756 91 E HN 0.788 nan 8.360 nan 0.000 0.477 92 D N -1.367 119.107 120.400 0.123 0.000 2.812 92 D HA 0.161 4.801 4.640 0.000 0.000 0.318 92 D C -0.725 175.603 176.300 0.047 0.000 1.234 92 D CA -0.738 53.303 54.000 0.068 0.000 0.989 92 D CB -0.056 40.769 40.800 0.040 0.000 1.442 92 D HN -0.181 nan 8.370 nan 0.000 0.537 93 N N -0.613 118.090 118.700 0.005 0.000 2.392 93 N HA 0.671 5.411 4.740 0.000 0.000 0.283 93 N C -1.041 174.437 175.510 -0.052 0.000 1.003 93 N CA -0.408 52.622 53.050 -0.034 0.000 0.892 93 N CB 1.881 40.353 38.487 -0.025 0.000 1.193 93 N HN 0.658 nan 8.380 nan 0.000 0.487 94 A N 0.777 123.542 122.820 -0.092 0.000 2.572 94 A HA 0.902 5.222 4.320 0.000 0.000 0.295 94 A C -1.453 176.066 177.584 -0.109 0.000 1.072 94 A CA -0.654 51.331 52.037 -0.086 0.000 0.691 94 A CB 1.701 20.656 19.000 -0.075 0.000 1.291 94 A HN 0.665 nan 8.150 nan 0.000 0.404 95 A N 0.293 123.057 122.820 -0.093 0.000 2.539 95 A HA 0.745 5.065 4.320 0.000 0.000 0.296 95 A C -1.338 176.187 177.584 -0.099 0.000 1.073 95 A CA -0.488 51.484 52.037 -0.109 0.000 0.700 95 A CB 1.538 20.475 19.000 -0.104 0.000 1.296 95 A HN 1.448 nan 8.150 nan 0.000 0.405 96 V N 3.029 122.871 119.914 -0.120 0.000 2.384 96 V HA 0.300 4.420 4.120 0.000 0.000 0.287 96 V C 0.128 176.150 176.094 -0.119 0.000 1.020 96 V CA -0.310 61.926 62.300 -0.105 0.000 0.850 96 V CB 1.196 32.957 31.823 -0.103 0.000 0.987 96 V HN 0.738 nan 8.190 nan 0.000 0.436 97 I N 5.024 125.540 120.570 -0.089 0.000 2.752 97 I HA 0.165 4.335 4.170 0.000 0.000 0.287 97 I C -0.035 176.026 176.117 -0.093 0.000 1.188 97 I CA 0.519 61.768 61.300 -0.086 0.000 1.427 97 I CB 0.601 38.565 38.000 -0.060 0.000 1.365 97 I HN 0.270 nan 8.210 nan 0.000 0.585 98 V N 4.582 124.435 119.914 -0.102 0.000 3.040 98 V HA 0.268 4.388 4.120 0.000 0.000 0.312 98 V C -0.403 175.650 176.094 -0.068 0.000 1.115 98 V CA -0.709 61.532 62.300 -0.099 0.000 0.998 98 V CB 2.287 34.012 31.823 -0.164 0.000 1.042 98 V HN 0.906 nan 8.190 nan 0.000 0.433 99 D N 0.768 121.140 120.400 -0.047 0.000 2.507 99 D HA 0.133 4.773 4.640 0.000 0.000 0.280 99 D C 1.032 177.317 176.300 -0.026 0.000 1.219 99 D CA -0.225 53.757 54.000 -0.030 0.000 1.085 99 D CB 0.435 41.224 40.800 -0.018 0.000 1.134 99 D HN 0.621 nan 8.370 nan 0.000 0.583 100 E N -1.132 119.060 120.200 -0.014 0.000 2.204 100 E HA -0.177 4.173 4.350 0.000 0.000 0.195 100 E C 0.544 177.142 176.600 -0.003 0.000 0.990 100 E CA 0.868 57.263 56.400 -0.008 0.000 0.821 100 E CB -0.005 29.694 29.700 -0.001 0.000 0.750 100 E HN 0.308 nan 8.360 nan 0.000 0.477 101 N N 0.619 119.320 118.700 0.001 0.000 2.235 101 N HA 0.016 4.756 4.740 0.000 0.000 0.209 101 N C -0.698 174.829 175.510 0.028 0.000 1.122 101 N CA 0.344 53.401 53.050 0.013 0.000 0.845 101 N CB 0.754 39.248 38.487 0.012 0.000 1.004 101 N HN 0.207 nan 8.380 nan 0.000 0.499 102 E N 0.102 120.315 120.200 0.021 0.000 3.181 102 E HA -0.135 4.215 4.350 0.000 0.000 0.293 102 E C -1.169 175.456 176.600 0.041 0.000 0.936 102 E CA 0.559 56.988 56.400 0.048 0.000 0.975 102 E CB -0.956 28.851 29.700 0.180 0.000 1.496 102 E HN 0.346 nan 8.360 nan 0.000 0.429 103 D N 1.458 121.865 120.400 0.012 0.000 2.193 103 D HA 0.195 4.835 4.640 0.000 0.000 0.244 103 D C -2.164 174.127 176.300 -0.016 0.000 1.064 103 D CA -1.635 52.369 54.000 0.008 0.000 0.845 103 D CB 1.063 41.868 40.800 0.008 0.000 1.148 103 D HN -0.091 nan 8.370 nan 0.000 0.464 104 P HA -0.059 nan 4.420 nan 0.000 0.261 104 P C 0.668 177.951 177.300 -0.028 0.000 1.173 104 P CA 0.045 63.124 63.100 -0.035 0.000 0.760 104 P CB 1.241 32.925 31.700 -0.026 0.000 0.783 105 R N 2.622 123.101 120.500 -0.035 0.000 2.115 105 R HA 0.002 4.342 4.340 0.000 0.000 0.226 105 R C 1.314 177.601 176.300 -0.021 0.000 1.100 105 R CA 1.153 57.237 56.100 -0.027 0.000 0.980 105 R CB -0.283 29.998 30.300 -0.031 0.000 0.875 105 R HN 0.647 nan 8.270 nan 0.000 0.445 106 G N -1.629 107.157 108.800 -0.023 0.000 2.543 106 G HA2 0.161 4.121 3.960 0.000 0.000 0.290 106 G HA3 0.161 4.121 3.960 0.000 0.000 0.290 106 G C 0.199 175.091 174.900 -0.013 0.000 1.310 106 G CA -0.319 44.770 45.100 -0.018 0.000 1.025 106 G HN 0.110 nan 8.290 nan 0.000 0.502 107 T N -0.330 114.218 114.554 -0.010 0.000 3.042 107 T HA 0.198 4.548 4.350 0.000 0.000 0.245 107 T C 0.484 175.181 174.700 -0.005 0.000 1.029 107 T CA 0.704 62.800 62.100 -0.006 0.000 1.120 107 T CB 0.069 68.934 68.868 -0.005 0.000 0.917 107 T HN 0.519 nan 8.240 nan 0.000 0.467 108 E N 0.787 120.983 120.200 -0.006 0.000 2.238 108 E HA 0.546 4.896 4.350 0.000 0.000 0.267 108 E C -1.192 175.404 176.600 -0.007 0.000 0.887 108 E CA -0.511 55.887 56.400 -0.004 0.000 0.769 108 E CB 2.205 31.903 29.700 -0.003 0.000 1.187 108 E HN 0.153 nan 8.360 nan 0.000 0.416 109 L N 2.239 123.458 121.223 -0.005 0.000 2.343 109 L HA 0.465 4.805 4.340 0.000 0.000 0.275 109 L C -0.033 176.835 176.870 -0.003 0.000 1.056 109 L CA -0.770 54.065 54.840 -0.008 0.000 0.804 109 L CB 0.918 42.973 42.059 -0.007 0.000 1.203 109 L HN 0.351 nan 8.230 nan 0.000 0.440 110 K N 1.440 121.836 120.400 -0.005 0.000 2.182 110 K HA 0.637 4.957 4.320 0.000 0.000 0.262 110 K C 0.154 176.759 176.600 0.008 0.000 0.957 110 K CA -0.354 55.934 56.287 0.001 0.000 0.842 110 K CB 1.854 34.353 32.500 -0.002 0.000 1.099 110 K HN 0.819 nan 8.250 nan 0.000 0.438 111 G N 3.328 112.140 108.800 0.020 0.000 2.860 111 G HA2 -0.194 3.766 3.960 0.000 0.000 0.553 111 G HA3 -0.194 3.766 3.960 0.000 0.000 0.553 111 G C -2.512 172.417 174.900 0.049 0.000 1.439 111 G CA -1.070 44.052 45.100 0.037 0.000 0.879 111 G HN 0.458 nan 8.290 nan 0.000 0.545 112 P HA 0.576 nan 4.420 nan 0.000 0.274 112 P C 0.126 177.493 177.300 0.112 0.000 1.260 112 P CA -0.069 63.105 63.100 0.124 0.000 0.793 112 P CB 0.763 32.578 31.700 0.191 0.000 1.048 113 I N -1.445 119.205 120.570 0.133 0.000 2.994 113 I HA 0.426 4.596 4.170 0.000 0.000 0.306 113 I C -0.299 175.909 176.117 0.151 0.000 1.195 113 I CA -1.434 59.903 61.300 0.062 0.000 1.001 113 I CB 2.262 40.281 38.000 0.032 0.000 1.244 113 I HN 0.317 nan 8.210 nan 0.000 0.437 114 A N 2.768 125.639 122.820 0.084 0.000 2.331 114 A HA 0.395 4.715 4.320 0.000 0.000 0.283 114 A C 1.108 178.758 177.584 0.111 0.000 1.142 114 A CA -0.482 51.665 52.037 0.183 0.000 0.812 114 A CB 0.454 19.535 19.000 0.135 0.000 1.074 114 A HN 0.928 nan 8.150 nan 0.000 0.497 115 R N 1.244 121.809 120.500 0.109 0.000 2.159 115 R HA -0.174 4.166 4.340 0.000 0.000 0.237 115 R C 0.631 176.965 176.300 0.056 0.000 1.131 115 R CA 2.059 58.202 56.100 0.071 0.000 0.982 115 R CB -0.283 30.052 30.300 0.058 0.000 0.868 115 R HN 0.697 nan 8.270 nan 0.000 0.453 116 E N 0.964 121.202 120.200 0.063 0.000 2.150 116 E HA -0.072 4.278 4.350 0.000 0.000 0.193 116 E C 2.000 178.627 176.600 0.045 0.000 0.985 116 E CA 1.268 57.695 56.400 0.045 0.000 0.814 116 E CB 0.019 29.749 29.700 0.051 0.000 0.752 116 E HN 0.149 nan 8.360 nan 0.000 0.466 117 V N 1.054 121.014 119.914 0.075 0.000 2.358 117 V HA -0.250 3.870 4.120 0.000 0.000 0.246 117 V C 2.268 178.443 176.094 0.135 0.000 1.047 117 V CA 1.636 64.020 62.300 0.140 0.000 1.035 117 V CB -0.905 30.991 31.823 0.120 0.000 0.658 117 V HN 0.340 nan 8.190 nan 0.000 0.452 118 A N -0.692 122.178 122.820 0.083 0.000 1.917 118 A HA -0.336 3.984 4.320 0.000 0.000 0.219 118 A C 2.206 179.802 177.584 0.020 0.000 1.182 118 A CA 2.272 54.346 52.037 0.061 0.000 0.633 118 A CB -0.516 18.511 19.000 0.045 0.000 0.819 118 A HN 0.629 nan 8.150 nan 0.000 0.448 119 Q N -0.956 118.838 119.800 -0.010 0.000 1.975 119 Q HA -0.208 4.132 4.340 0.000 0.000 0.205 119 Q C 2.505 178.421 176.000 -0.139 0.000 0.990 119 Q CA 1.798 57.568 55.803 -0.055 0.000 0.845 119 Q CB -0.243 28.463 28.738 -0.053 0.000 0.913 119 Q HN 0.635 nan 8.270 nan 0.000 0.420 120 R N -0.345 120.003 120.500 -0.254 0.000 2.080 120 R HA -0.113 4.227 4.340 0.000 0.000 0.236 120 R C 0.313 176.148 176.300 -0.774 0.000 1.137 120 R CA 1.049 56.779 56.100 -0.618 0.000 0.943 120 R CB -0.093 29.609 30.300 -0.998 0.000 0.846 120 R HN 0.127 nan 8.270 nan 0.000 0.431 121 F N -0.532 119.408 119.950 -0.016 0.000 2.363 121 F HA 0.315 4.842 4.527 -0.000 0.000 0.366 121 F C 1.280 177.071 175.800 -0.015 0.000 1.083 121 F CA -0.722 57.265 58.000 -0.020 0.000 1.176 121 F CB 1.259 40.242 39.000 -0.028 0.000 1.432 121 F HN 0.014 nan 8.300 nan 0.000 0.482 122 G N 0.772 109.612 108.800 0.067 0.000 2.418 122 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 122 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 122 G C 1.765 176.699 174.900 0.057 0.000 1.158 122 G CA 1.103 46.230 45.100 0.046 0.000 0.771 122 G HN 0.572 nan 8.290 nan 0.000 0.545 123 S N 0.171 115.911 115.700 0.067 0.000 2.419 123 S HA -0.050 4.420 4.470 0.000 0.000 0.233 123 S C 2.202 176.831 174.600 0.049 0.000 1.016 123 S CA 1.291 59.521 58.200 0.050 0.000 0.974 123 S CB -0.208 63.019 63.200 0.045 0.000 0.786 123 S HN 0.108 nan 8.310 nan 0.000 0.492 124 V N 2.099 122.060 119.914 0.078 0.000 2.407 124 V HA 0.035 4.155 4.120 0.000 0.000 0.245 124 V C 3.119 179.243 176.094 0.049 0.000 1.041 124 V CA 1.367 63.699 62.300 0.054 0.000 1.040 124 V CB -1.395 30.468 31.823 0.067 0.000 0.671 124 V HN 0.638 nan 8.190 nan 0.000 0.455 125 A N 0.913 123.773 122.820 0.067 0.000 1.877 125 A HA -0.151 4.169 4.320 0.000 0.000 0.216 125 A C 2.022 179.627 177.584 0.034 0.000 1.186 125 A CA 1.765 53.832 52.037 0.050 0.000 0.620 125 A CB -0.765 18.265 19.000 0.051 0.000 0.822 125 A HN 0.673 nan 8.150 nan 0.000 0.443 126 S N -1.161 114.557 115.700 0.031 0.000 3.544 126 S HA 0.560 5.030 4.470 0.000 0.000 0.227 126 S C 0.462 175.073 174.600 0.018 0.000 1.387 126 S CA 0.379 58.592 58.200 0.022 0.000 1.182 126 S CB -0.065 63.147 63.200 0.019 0.000 1.243 126 S HN 1.303 nan 8.310 nan 0.000 0.467 127 A N -0.169 122.662 122.820 0.018 0.000 2.642 127 A HA 0.663 4.983 4.320 0.000 0.000 0.164 127 A C 0.662 178.254 177.584 0.012 0.000 1.594 127 A CA 0.151 52.196 52.037 0.012 0.000 1.137 127 A CB -0.499 18.506 19.000 0.009 0.000 1.353 127 A HN 1.024 nan 8.150 nan 0.000 0.450 128 A N 0.632 123.463 122.820 0.018 0.000 2.409 128 A HA 0.532 4.852 4.320 0.000 0.000 0.267 128 A C 1.146 178.743 177.584 0.021 0.000 1.127 128 A CA 0.791 52.840 52.037 0.020 0.000 0.795 128 A CB 0.037 19.053 19.000 0.028 0.000 1.061 128 A HN 0.285 nan 8.150 nan 0.000 0.502 129 T N 2.411 116.978 114.554 0.020 0.000 2.809 129 T HA 0.069 4.419 4.350 0.000 0.000 0.260 129 T C 0.634 175.349 174.700 0.025 0.000 1.039 129 T CA 1.335 63.447 62.100 0.020 0.000 1.141 129 T CB -0.204 68.674 68.868 0.017 0.000 0.869 129 T HN 0.653 nan 8.240 nan 0.000 0.437 130 M N 0.807 120.427 119.600 0.034 0.000 2.321 130 M HA 0.501 4.981 4.480 0.000 0.000 0.315 130 M C -1.324 175.011 176.300 0.057 0.000 1.052 130 M CA -0.326 55.000 55.300 0.042 0.000 0.936 130 M CB 2.920 35.548 32.600 0.046 0.000 1.639 130 M HN -0.029 nan 8.290 nan 0.000 0.433 131 I N 3.599 124.202 120.570 0.056 0.000 2.466 131 I HA 0.393 4.563 4.170 0.000 0.000 0.279 131 I C -0.518 175.641 176.117 0.071 0.000 1.033 131 I CA -0.716 60.625 61.300 0.069 0.000 1.123 131 I CB 1.278 39.310 38.000 0.053 0.000 1.237 131 I HN 0.414 nan 8.210 nan 0.000 0.460 132 V N 0.000 119.977 119.914 0.104 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.345 62.300 0.076 0.000 1.235 132 V CB 0.000 31.853 31.823 0.050 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556