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 1kf2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 1.562 121.770 120.200 0.012 0.000 2.465 2 E HA -0.009 4.313 4.350 -0.047 0.000 0.260 2 E C -0.504 176.106 176.600 0.015 0.000 0.980 2 E CA 0.181 56.588 56.400 0.013 0.000 0.927 2 E CB 0.562 30.269 29.700 0.012 0.000 0.934 2 E HN 0.482 nan 8.360 nan 0.000 0.459 3 T N 1.371 115.934 114.554 0.014 0.000 2.813 3 T HA 0.303 4.625 4.350 -0.047 0.000 0.297 3 T C 1.192 175.900 174.700 0.013 0.000 1.036 3 T CA -0.199 61.908 62.100 0.012 0.000 1.044 3 T CB 1.551 70.424 68.868 0.008 0.000 0.993 3 T HN 0.509 nan 8.240 nan 0.000 0.535 4 A N 1.568 124.388 122.820 0.000 0.000 1.933 4 A HA 0.176 4.468 4.320 -0.047 0.000 0.218 4 A C 2.660 180.240 177.584 -0.006 0.000 1.175 4 A CA 1.784 53.809 52.037 -0.019 0.000 0.628 4 A CB -1.522 17.438 19.000 -0.067 0.000 0.814 4 A HN 1.257 nan 8.150 nan 0.000 0.444 5 A N -0.170 122.644 122.820 -0.011 0.000 1.902 5 A HA 0.173 4.465 4.320 -0.047 0.000 0.217 5 A C 2.496 180.131 177.584 0.085 0.000 1.181 5 A CA 2.045 54.088 52.037 0.009 0.000 0.623 5 A CB -0.974 18.011 19.000 -0.025 0.000 0.818 5 A HN 1.046 nan 8.150 nan 0.000 0.443 6 A N -0.268 122.585 122.820 0.055 0.000 1.930 6 A HA -0.139 4.153 4.320 -0.047 0.000 0.217 6 A C 2.120 179.741 177.584 0.060 0.000 1.175 6 A CA 1.924 53.995 52.037 0.056 0.000 0.627 6 A CB -0.426 18.593 19.000 0.031 0.000 0.815 6 A HN 0.562 nan 8.150 nan 0.000 0.443 7 K N -1.418 119.016 120.400 0.056 0.000 2.097 7 K HA -0.159 4.133 4.320 -0.047 0.000 0.206 7 K C 1.777 178.407 176.600 0.049 0.000 1.049 7 K CA 1.588 57.896 56.287 0.035 0.000 0.933 7 K CB -0.335 32.186 32.500 0.036 0.000 0.717 7 K HN 0.405 nan 8.250 nan 0.000 0.442 8 F N 2.193 122.142 119.950 -0.001 0.000 2.134 8 F HA -0.190 4.306 4.527 -0.052 0.000 0.299 8 F C 2.277 178.117 175.800 0.066 0.000 1.097 8 F CA 1.951 60.000 58.000 0.081 0.000 1.264 8 F CB -0.189 38.843 39.000 0.053 0.000 1.001 8 F HN 0.177 nan 8.300 nan 0.000 0.479 9 E N 0.323 120.635 120.200 0.188 0.000 2.058 9 E HA -0.308 4.014 4.350 -0.047 0.000 0.194 9 E C 2.517 179.096 176.600 -0.034 0.000 0.997 9 E CA 1.384 57.837 56.400 0.088 0.000 0.801 9 E CB -0.314 29.464 29.700 0.129 0.000 0.746 9 E HN 0.442 nan 8.360 nan 0.000 0.450 10 R N 0.401 120.875 120.500 -0.043 0.000 2.081 10 R HA -0.180 4.132 4.340 -0.047 0.000 0.235 10 R C 2.398 178.615 176.300 -0.138 0.000 1.131 10 R CA 1.962 58.025 56.100 -0.062 0.000 0.960 10 R CB -0.140 30.132 30.300 -0.048 0.000 0.856 10 R HN 0.199 nan 8.270 nan 0.000 0.436 11 Q N -1.453 118.151 119.800 -0.326 0.000 2.331 11 Q HA -0.085 4.227 4.340 -0.047 0.000 0.203 11 Q C 0.625 175.992 176.000 -1.054 0.000 0.944 11 Q CA 0.900 56.309 55.803 -0.657 0.000 0.892 11 Q CB 0.459 28.693 28.738 -0.840 0.000 0.983 11 Q HN 0.537 nan 8.270 nan 0.000 0.482 12 H N -1.897 116.866 119.070 -0.511 0.000 3.622 12 H HA 0.237 4.766 4.556 -0.046 0.000 0.259 12 H C -0.159 174.996 175.328 -0.289 0.000 1.145 12 H CA -0.111 55.550 56.048 -0.646 0.000 1.178 12 H CB 0.773 29.932 29.762 -1.005 0.000 1.542 12 H HN 0.165 nan 8.280 nan 0.000 0.586 13 M N 1.408 120.990 119.600 -0.030 0.000 2.238 13 M HA 0.228 4.680 4.480 -0.047 0.000 0.350 13 M C -0.532 175.813 176.300 0.075 0.000 1.138 13 M CA -0.257 55.073 55.300 0.049 0.000 1.040 13 M CB 1.642 34.284 32.600 0.070 0.000 1.639 13 M HN -0.031 nan 8.290 nan 0.000 0.451 14 D N 1.287 121.693 120.400 0.010 0.000 2.429 14 D HA 0.205 4.817 4.640 -0.047 0.000 0.255 14 D C 0.608 176.922 176.300 0.024 0.000 1.257 14 D CA -0.079 53.905 54.000 -0.027 0.000 0.890 14 D CB 0.785 41.517 40.800 -0.114 0.000 1.267 14 D HN 0.569 nan 8.370 nan 0.000 0.521 15 S N -0.072 115.659 115.700 0.051 0.000 2.561 15 S HA -0.041 4.401 4.470 -0.047 0.000 0.225 15 S C 1.464 176.110 174.600 0.077 0.000 0.977 15 S CA 0.213 58.457 58.200 0.073 0.000 0.926 15 S CB 0.126 63.362 63.200 0.060 0.000 0.769 15 S HN 0.158 nan 8.310 nan 0.000 0.533 16 S N 1.604 117.348 115.700 0.073 0.000 2.527 16 S HA 0.117 4.559 4.470 -0.047 0.000 0.222 16 S C 0.897 175.545 174.600 0.081 0.000 0.985 16 S CA 0.642 58.878 58.200 0.061 0.000 0.921 16 S CB -0.005 63.217 63.200 0.035 0.000 0.772 16 S HN 0.896 nan 8.310 nan 0.000 0.529 17 T N -2.063 112.578 114.554 0.145 0.000 2.906 17 T HA 0.499 4.821 4.350 -0.047 0.000 0.295 17 T C 0.532 175.301 174.700 0.115 0.000 1.061 17 T CA -0.599 61.576 62.100 0.125 0.000 1.000 17 T CB 1.864 70.828 68.868 0.159 0.000 1.103 17 T HN -0.178 nan 8.240 nan 0.000 0.486 18 S N 0.558 116.228 115.700 -0.050 0.000 2.470 18 S HA 0.555 4.997 4.470 -0.047 0.000 0.225 18 S C 0.619 174.973 174.600 -0.410 0.000 1.006 18 S CA 0.469 58.599 58.200 -0.117 0.000 0.934 18 S CB -0.641 62.511 63.200 -0.079 0.000 0.778 18 S HN 1.324 nan 8.310 nan 0.000 0.517 19 A N -0.138 122.270 122.820 -0.686 0.000 2.586 19 A HA 0.713 5.005 4.320 -0.047 0.000 0.291 19 A C -0.691 176.433 177.584 -0.767 0.000 1.062 19 A CA -0.316 51.186 52.037 -0.892 0.000 0.666 19 A CB 0.156 18.912 19.000 -0.406 0.000 1.281 19 A HN 0.675 nan 8.150 nan 0.000 0.421 20 A N 0.469 122.842 122.820 -0.746 0.000 2.511 20 A HA 0.507 4.799 4.320 -0.047 0.000 0.242 20 A C 1.103 178.522 177.584 -0.275 0.000 1.069 20 A CA 0.594 52.242 52.037 -0.648 0.000 0.763 20 A CB -0.260 18.374 19.000 -0.610 0.000 1.001 20 A HN 2.042 nan 8.150 nan 0.000 0.498 21 S N 0.273 115.899 115.700 -0.123 0.000 2.603 21 S HA 0.414 4.856 4.470 -0.047 0.000 0.232 21 S C 0.350 174.943 174.600 -0.011 0.000 1.016 21 S CA 0.396 58.560 58.200 -0.060 0.000 0.976 21 S CB -0.513 62.667 63.200 -0.034 0.000 0.921 21 S HN 1.877 nan 8.310 nan 0.000 0.516 22 S N 0.000 115.714 115.700 0.023 0.000 2.615 22 S HA 0.542 4.984 4.470 -0.047 0.000 0.269 22 S C 0.519 175.159 174.600 0.066 0.000 1.161 22 S CA 0.108 58.330 58.200 0.037 0.000 0.817 22 S CB 0.876 64.102 63.200 0.042 0.000 1.131 22 S HN 0.171 nan 8.310 nan 0.000 0.467 23 S N 0.735 116.467 115.700 0.055 0.000 2.442 23 S HA -0.112 4.330 4.470 -0.047 0.000 0.236 23 S C 1.229 175.884 174.600 0.092 0.000 1.007 23 S CA 1.778 60.019 58.200 0.069 0.000 0.965 23 S CB -0.906 62.322 63.200 0.047 0.000 0.773 23 S HN 0.693 nan 8.310 nan 0.000 0.504 24 N N -0.195 118.555 118.700 0.083 0.000 2.398 24 N HA 0.081 4.793 4.740 -0.047 0.000 0.188 24 N C 0.982 176.538 175.510 0.077 0.000 1.122 24 N CA 0.218 53.310 53.050 0.070 0.000 0.866 24 N CB -0.454 38.055 38.487 0.036 0.000 0.970 24 N HN 0.609 nan 8.380 nan 0.000 0.462 25 Y N 0.201 120.494 120.300 -0.011 0.000 2.081 25 Y HA -0.365 4.164 4.550 -0.035 0.000 0.280 25 Y C 2.189 178.047 175.900 -0.069 0.000 1.163 25 Y CA 1.899 59.971 58.100 -0.047 0.000 1.135 25 Y CB -0.576 37.863 38.460 -0.035 0.000 0.970 25 Y HN 0.138 nan 8.280 nan 0.000 0.498 26 c N 0.746 119.409 118.600 0.106 0.000 2.446 26 c HA -0.170 4.372 4.570 -0.047 0.000 0.277 26 c C 2.503 176.553 174.090 -0.068 0.000 1.275 26 c CA 1.204 57.539 56.329 0.010 0.000 1.727 26 c CB -1.389 41.217 42.510 0.161 0.000 2.010 26 c HN 0.642 nan 8.230 nan 0.000 0.486 27 N N 0.761 119.497 118.700 0.061 0.000 2.104 27 N HA -0.185 4.527 4.740 -0.047 0.000 0.190 27 N C 1.738 177.227 175.510 -0.034 0.000 1.024 27 N CA 1.501 54.608 53.050 0.096 0.000 0.853 27 N CB -0.622 37.922 38.487 0.095 0.000 1.008 27 N HN 0.639 nan 8.380 nan 0.000 0.424 28 Q N -0.189 119.538 119.800 -0.120 0.000 2.046 28 Q HA 0.069 4.381 4.340 -0.047 0.000 0.200 28 Q C 1.869 177.711 176.000 -0.263 0.000 0.975 28 Q CA 1.185 56.884 55.803 -0.174 0.000 0.836 28 Q CB 0.017 28.640 28.738 -0.192 0.000 0.896 28 Q HN 0.179 nan 8.270 nan 0.000 0.428 29 M N -0.693 118.637 119.600 -0.450 0.000 2.200 29 M HA -0.079 4.373 4.480 -0.047 0.000 0.265 29 M C 1.970 178.110 176.300 -0.266 0.000 1.066 29 M CA 1.150 56.113 55.300 -0.563 0.000 1.127 29 M CB -0.644 31.231 32.600 -1.208 0.000 1.379 29 M HN 0.365 nan 8.290 nan 0.000 0.420 30 M N -0.061 119.424 119.600 -0.192 0.000 2.159 30 M HA -0.189 4.263 4.480 -0.047 0.000 0.263 30 M C 2.099 178.358 176.300 -0.067 0.000 1.063 30 M CA 1.539 56.760 55.300 -0.132 0.000 1.110 30 M CB -1.250 31.115 32.600 -0.392 0.000 1.374 30 M HN 0.266 nan 8.290 nan 0.000 0.411 31 K N -0.364 119.999 120.400 -0.061 0.000 2.031 31 K HA -0.102 4.190 4.320 -0.047 0.000 0.205 31 K C 2.282 178.851 176.600 -0.052 0.000 1.049 31 K CA 1.628 57.895 56.287 -0.033 0.000 0.939 31 K CB -0.086 32.396 32.500 -0.029 0.000 0.717 31 K HN 0.146 nan 8.250 nan 0.000 0.438 32 S N 0.192 115.838 115.700 -0.089 0.000 2.423 32 S HA -0.019 4.423 4.470 -0.047 0.000 0.231 32 S C 1.548 176.106 174.600 -0.070 0.000 1.014 32 S CA 0.672 58.820 58.200 -0.087 0.000 0.965 32 S CB -0.071 63.051 63.200 -0.130 0.000 0.785 32 S HN 0.255 nan 8.310 nan 0.000 0.495 33 R N 1.201 121.662 120.500 -0.065 0.000 2.320 33 R HA 0.235 4.547 4.340 -0.047 0.000 0.211 33 R C 0.464 176.746 176.300 -0.031 0.000 0.931 33 R CA 0.158 56.235 56.100 -0.037 0.000 1.071 33 R CB -1.134 29.170 30.300 0.007 0.000 1.025 33 R HN 0.457 nan 8.270 nan 0.000 0.495 34 N N 0.182 118.867 118.700 -0.025 0.000 2.776 34 N HA -0.159 4.553 4.740 -0.047 0.000 0.250 34 N C 0.185 175.692 175.510 -0.004 0.000 1.112 34 N CA 0.393 53.438 53.050 -0.009 0.000 0.733 34 N CB -1.392 37.090 38.487 -0.009 0.000 1.097 34 N HN 0.269 nan 8.380 nan 0.000 0.558 35 L N -1.074 120.142 121.223 -0.012 0.000 2.558 35 L HA 0.113 4.425 4.340 -0.047 0.000 0.225 35 L C 1.703 178.598 176.870 0.042 0.000 1.128 35 L CA 1.415 56.245 54.840 -0.016 0.000 0.868 35 L CB -0.077 41.939 42.059 -0.073 0.000 1.006 35 L HN 0.433 nan 8.230 nan 0.000 0.454 36 T N -4.897 109.704 114.554 0.078 0.000 3.182 36 T HA 0.069 4.391 4.350 -0.047 0.000 0.277 36 T C 1.398 176.220 174.700 0.203 0.000 1.013 36 T CA -0.395 61.801 62.100 0.159 0.000 0.900 36 T CB 0.302 69.270 68.868 0.167 0.000 1.098 36 T HN 0.113 nan 8.240 nan 0.000 0.543 37 K N 1.344 121.825 120.400 0.136 0.000 2.057 37 K HA -0.097 4.195 4.320 -0.047 0.000 0.206 37 K C 1.126 177.856 176.600 0.216 0.000 1.050 37 K CA 1.742 58.114 56.287 0.142 0.000 0.935 37 K CB 0.046 32.590 32.500 0.073 0.000 0.715 37 K HN 0.235 nan 8.250 nan 0.000 0.439 38 D N -0.073 120.403 120.400 0.128 0.000 2.380 38 D HA 0.032 4.644 4.640 -0.047 0.000 0.212 38 D C 0.301 176.472 176.300 -0.214 0.000 1.021 38 D CA 0.389 54.393 54.000 0.006 0.000 0.884 38 D CB 0.580 41.365 40.800 -0.025 0.000 1.001 38 D HN 0.339 nan 8.370 nan 0.000 0.506 39 R N -1.160 119.289 120.500 -0.085 0.000 2.728 39 R HA 0.435 4.747 4.340 -0.047 0.000 0.274 39 R C -1.363 175.021 176.300 0.140 0.000 1.030 39 R CA -0.741 55.260 56.100 -0.166 0.000 0.876 39 R CB 0.421 30.628 30.300 -0.153 0.000 1.259 39 R HN -0.198 nan 8.270 nan 0.000 0.468 40 c N 1.973 120.681 118.600 0.180 0.000 2.416 40 c HA 0.251 4.793 4.570 -0.047 0.000 0.355 40 c C 0.569 174.762 174.090 0.173 0.000 1.211 40 c CA -0.365 56.094 56.329 0.218 0.000 1.699 40 c CB -0.658 41.945 42.510 0.154 0.000 2.310 40 c HN 0.573 nan 8.230 nan 0.000 0.539 41 K N 5.198 125.713 120.400 0.192 0.000 2.451 41 K HA 0.060 4.352 4.320 -0.047 0.000 0.280 41 K C -1.139 175.590 176.600 0.214 0.000 1.020 41 K CA -0.688 55.679 56.287 0.134 0.000 1.008 41 K CB 0.944 33.481 32.500 0.061 0.000 0.917 41 K HN 0.426 nan 8.250 nan 0.000 0.478 42 P HA -0.075 nan 4.420 nan 0.000 0.220 42 P C 0.200 177.619 177.300 0.200 0.000 1.152 42 P CA 0.523 63.716 63.100 0.154 0.000 0.812 42 P CB 0.335 32.082 31.700 0.078 0.000 0.792 43 V N -0.700 119.294 119.914 0.134 0.000 2.971 43 V HA 0.716 4.808 4.120 -0.047 0.000 0.309 43 V C -1.834 174.262 176.094 0.003 0.000 1.130 43 V CA -0.745 61.609 62.300 0.091 0.000 0.964 43 V CB 2.243 34.109 31.823 0.073 0.000 1.029 43 V HN -0.001 nan 8.190 nan 0.000 0.427 44 N N 1.894 120.549 118.700 -0.076 0.000 2.636 44 N HA 0.619 5.331 4.740 -0.047 0.000 0.261 44 N C -1.476 173.845 175.510 -0.315 0.000 1.195 44 N CA -0.239 52.674 53.050 -0.229 0.000 0.902 44 N CB 2.635 40.887 38.487 -0.391 0.000 1.627 44 N HN 0.695 nan 8.380 nan 0.000 0.491 45 T N 2.048 116.313 114.554 -0.483 0.000 2.807 45 T HA 0.559 4.881 4.350 -0.047 0.000 0.279 45 T C -1.043 173.245 174.700 -0.687 0.000 0.993 45 T CA -0.195 61.564 62.100 -0.568 0.000 0.970 45 T CB 0.266 68.586 68.868 -0.912 0.000 0.950 45 T HN 0.250 nan 8.240 nan 0.000 0.441 46 F N 1.535 121.349 119.950 -0.227 0.000 2.450 46 F HA 0.601 5.096 4.527 -0.054 0.000 0.332 46 F C 0.023 175.656 175.800 -0.277 0.000 1.093 46 F CA -1.013 56.848 58.000 -0.233 0.000 1.003 46 F CB 1.502 40.412 39.000 -0.149 0.000 1.151 46 F HN 0.176 nan 8.300 nan 0.000 0.474 47 V N 3.044 122.915 119.914 -0.071 0.000 2.417 47 V HA 0.246 4.338 4.120 -0.047 0.000 0.291 47 V C -0.172 175.864 176.094 -0.096 0.000 1.024 47 V CA -0.833 61.452 62.300 -0.026 0.000 0.861 47 V CB 1.124 33.006 31.823 0.099 0.000 0.985 47 V HN 0.670 nan 8.190 nan 0.000 0.436 48 H N 4.316 123.434 119.070 0.079 0.000 2.508 48 H HA 0.473 4.997 4.556 -0.055 0.000 0.224 48 H C -0.346 175.012 175.328 0.049 0.000 1.723 48 H CA -0.178 55.901 56.048 0.052 0.000 1.251 48 H CB 0.471 30.235 29.762 0.004 0.000 1.627 48 H HN 0.645 nan 8.280 nan 0.000 0.543 49 E N 0.736 121.015 120.200 0.132 0.000 2.446 49 E HA 0.176 4.498 4.350 -0.047 0.000 0.276 49 E C -0.101 176.553 176.600 0.089 0.000 0.969 49 E CA -0.783 55.680 56.400 0.105 0.000 0.800 49 E CB 1.893 31.653 29.700 0.101 0.000 1.341 49 E HN 0.375 nan 8.360 nan 0.000 0.460 50 S N 0.156 115.900 115.700 0.073 0.000 2.573 50 S HA 0.010 4.452 4.470 -0.047 0.000 0.277 50 S C 1.203 175.847 174.600 0.074 0.000 1.346 50 S CA -0.463 57.776 58.200 0.065 0.000 1.034 50 S CB 0.542 63.773 63.200 0.051 0.000 0.879 50 S HN 0.541 nan 8.310 nan 0.000 0.528 51 L N 2.791 124.057 121.223 0.071 0.000 2.042 51 L HA 0.020 4.332 4.340 -0.047 0.000 0.210 51 L C 2.626 179.530 176.870 0.057 0.000 1.076 51 L CA 2.442 57.331 54.840 0.080 0.000 0.749 51 L CB -1.574 40.529 42.059 0.073 0.000 0.893 51 L HN 0.966 nan 8.230 nan 0.000 0.432 52 A N -0.908 121.937 122.820 0.041 0.000 1.908 52 A HA -0.231 4.061 4.320 -0.047 0.000 0.218 52 A C 1.998 179.597 177.584 0.024 0.000 1.181 52 A CA 1.933 53.986 52.037 0.026 0.000 0.627 52 A CB -0.818 18.196 19.000 0.024 0.000 0.818 52 A HN 0.539 nan 8.150 nan 0.000 0.445 53 D N -0.428 119.995 120.400 0.038 0.000 2.144 53 D HA -0.080 4.532 4.640 -0.047 0.000 0.200 53 D C 2.040 178.362 176.300 0.037 0.000 0.978 53 D CA 1.344 55.369 54.000 0.040 0.000 0.833 53 D CB -0.266 40.565 40.800 0.052 0.000 0.961 53 D HN 0.251 nan 8.370 nan 0.000 0.470 54 V N 0.761 120.709 119.914 0.056 0.000 2.379 54 V HA -0.198 3.894 4.120 -0.047 0.000 0.245 54 V C 2.395 178.477 176.094 -0.020 0.000 1.044 54 V CA 1.333 63.670 62.300 0.062 0.000 1.036 54 V CB -0.488 31.433 31.823 0.163 0.000 0.664 54 V HN 0.152 nan 8.190 nan 0.000 0.453 55 Q N 0.182 119.963 119.800 -0.032 0.000 2.181 55 Q HA -0.165 4.147 4.340 -0.047 0.000 0.205 55 Q C 2.321 178.257 176.000 -0.106 0.000 0.980 55 Q CA 1.675 57.421 55.803 -0.096 0.000 0.862 55 Q CB -0.425 28.275 28.738 -0.064 0.000 0.905 55 Q HN 0.669 nan 8.270 nan 0.000 0.429 56 A N 0.314 123.097 122.820 -0.061 0.000 2.125 56 A HA -0.099 4.193 4.320 -0.047 0.000 0.219 56 A C 2.207 179.729 177.584 -0.104 0.000 1.156 56 A CA 0.857 52.858 52.037 -0.060 0.000 0.671 56 A CB -0.403 18.588 19.000 -0.015 0.000 0.794 56 A HN 0.215 nan 8.150 nan 0.000 0.459 57 V N -0.872 118.971 119.914 -0.117 0.000 2.568 57 V HA -0.315 3.777 4.120 -0.047 0.000 0.253 57 V C 2.333 178.284 176.094 -0.238 0.000 1.072 57 V CA 1.836 64.047 62.300 -0.148 0.000 1.084 57 V CB -1.193 30.573 31.823 -0.096 0.000 0.676 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N -0.206 118.188 118.600 -0.343 0.000 2.430 58 c HA -0.042 4.500 4.570 -0.047 0.000 0.288 58 c C 2.471 176.159 174.090 -0.670 0.000 1.448 58 c CA 1.001 56.931 56.329 -0.665 0.000 1.784 58 c CB -1.366 40.821 42.510 -0.540 0.000 1.776 58 c HN 0.549 nan 8.230 nan 0.000 0.547 59 S N -0.506 115.002 115.700 -0.320 0.000 2.554 59 S HA 0.109 4.551 4.470 -0.047 0.000 0.226 59 S C 0.871 175.419 174.600 -0.087 0.000 0.980 59 S CA -0.067 58.035 58.200 -0.162 0.000 0.939 59 S CB 0.184 63.344 63.200 -0.066 0.000 0.832 59 S HN 0.698 nan 8.310 nan 0.000 0.486 60 Q N 1.234 120.939 119.800 -0.158 0.000 3.042 60 Q HA 0.349 4.661 4.340 -0.047 0.000 0.201 60 Q C 0.046 175.980 176.000 -0.110 0.000 1.156 60 Q CA -0.668 54.917 55.803 -0.362 0.000 0.440 60 Q CB 0.311 28.566 28.738 -0.806 0.000 5.406 60 Q HN 0.040 nan 8.270 nan 0.000 0.316 61 K N 2.205 122.462 120.400 -0.238 0.000 2.316 61 K HA 0.065 4.357 4.320 -0.047 0.000 0.289 61 K C -0.585 176.022 176.600 0.012 0.000 1.070 61 K CA 0.026 56.319 56.287 0.010 0.000 0.928 61 K CB 0.208 32.727 32.500 0.031 0.000 1.039 61 K HN 0.405 nan 8.250 nan 0.000 0.480 62 N N 3.773 122.466 118.700 -0.012 0.000 2.497 62 N HA 0.110 4.822 4.740 -0.047 0.000 0.268 62 N C -0.755 174.613 175.510 -0.237 0.000 1.171 62 N CA -0.381 52.474 53.050 -0.325 0.000 0.948 62 N CB 0.760 39.117 38.487 -0.217 0.000 1.069 62 N HN 0.373 nan 8.380 nan 0.000 0.460 63 V N 0.154 119.886 119.914 -0.304 0.000 3.159 63 V HA 0.779 4.871 4.120 -0.047 0.000 0.308 63 V C -0.264 175.717 176.094 -0.189 0.000 1.190 63 V CA -1.224 60.964 62.300 -0.187 0.000 1.037 63 V CB 0.974 32.712 31.823 -0.142 0.000 1.060 63 V HN 0.713 nan 8.190 nan 0.000 0.437 64 A N 1.031 123.776 122.820 -0.126 0.000 2.440 64 A HA 0.548 4.840 4.320 -0.047 0.000 0.251 64 A C 0.528 178.051 177.584 -0.100 0.000 1.089 64 A CA -0.032 51.943 52.037 -0.104 0.000 0.779 64 A CB -0.129 18.828 19.000 -0.072 0.000 1.022 64 A HN 1.201 nan 8.150 nan 0.000 0.492 65 c N 1.478 120.022 118.600 -0.093 0.000 2.705 65 c HA 0.123 4.665 4.570 -0.047 0.000 0.365 65 c C 2.140 176.194 174.090 -0.060 0.000 1.353 65 c CA -0.258 56.024 56.329 -0.079 0.000 2.339 65 c CB 0.038 42.508 42.510 -0.067 0.000 2.576 65 c HN 1.037 nan 8.230 nan 0.000 0.716 66 K N 1.538 121.906 120.400 -0.052 0.000 2.152 66 K HA -0.152 4.140 4.320 -0.047 0.000 0.206 66 K C 1.391 177.972 176.600 -0.033 0.000 1.048 66 K CA 1.781 58.046 56.287 -0.037 0.000 0.933 66 K CB -0.155 32.329 32.500 -0.027 0.000 0.721 66 K HN 0.727 nan 8.250 nan 0.000 0.447 67 N N -0.468 118.211 118.700 -0.036 0.000 2.383 67 N HA 0.007 4.719 4.740 -0.047 0.000 0.192 67 N C 0.951 176.443 175.510 -0.031 0.000 1.141 67 N CA 0.954 53.985 53.050 -0.032 0.000 0.851 67 N CB 0.734 39.199 38.487 -0.036 0.000 0.976 67 N HN 0.255 nan 8.380 nan 0.000 0.465 68 G N -0.521 108.258 108.800 -0.035 0.000 2.234 68 G HA2 -0.289 3.643 3.960 -0.047 0.000 0.235 68 G HA3 -0.289 3.643 3.960 -0.047 0.000 0.235 68 G C -0.127 174.751 174.900 -0.036 0.000 0.997 68 G CA 0.055 45.135 45.100 -0.034 0.000 0.623 68 G HN 0.488 nan 8.290 nan 0.000 0.514 69 Q N 0.454 120.233 119.800 -0.035 0.000 2.474 69 Q HA 0.421 4.733 4.340 -0.047 0.000 0.256 69 Q C 1.434 177.405 176.000 -0.049 0.000 1.048 69 Q CA 1.057 56.841 55.803 -0.031 0.000 0.922 69 Q CB 0.413 29.138 28.738 -0.021 0.000 1.288 69 Q HN 0.519 nan 8.270 nan 0.000 0.484 70 T N -2.668 111.859 114.554 -0.045 0.000 3.174 70 T HA 0.060 4.382 4.350 -0.047 0.000 0.269 70 T C 0.402 175.043 174.700 -0.099 0.000 1.017 70 T CA -0.409 61.645 62.100 -0.077 0.000 0.899 70 T CB -0.087 68.746 68.868 -0.058 0.000 1.077 70 T HN 0.615 nan 8.240 nan 0.000 0.552 71 N N 0.687 119.355 118.700 -0.053 0.000 2.327 71 N HA 0.123 4.835 4.740 -0.047 0.000 0.231 71 N C -0.268 175.194 175.510 -0.080 0.000 1.130 71 N CA -0.438 52.620 53.050 0.015 0.000 0.845 71 N CB -0.791 37.782 38.487 0.144 0.000 1.073 71 N HN 0.345 nan 8.380 nan 0.000 0.496 72 c N 0.363 118.798 118.600 -0.276 0.000 2.351 72 c HA 0.595 5.137 4.570 -0.047 0.000 0.359 72 c C -0.506 173.209 174.090 -0.625 0.000 1.193 72 c CA -0.584 55.581 56.329 -0.272 0.000 2.270 72 c CB -0.508 41.898 42.510 -0.175 0.000 2.369 72 c HN 0.372 nan 8.230 nan 0.000 0.553 73 Y N 0.194 120.426 120.300 -0.113 0.000 2.470 73 Y HA 0.472 4.992 4.550 -0.051 0.000 0.341 73 Y C -0.081 175.729 175.900 -0.150 0.000 1.021 73 Y CA -0.447 57.579 58.100 -0.124 0.000 1.025 73 Y CB 1.199 39.580 38.460 -0.131 0.000 1.266 73 Y HN 0.648 nan 8.280 nan 0.000 0.448 74 Q N 2.114 121.891 119.800 -0.038 0.000 2.282 74 Q HA 0.524 4.836 4.340 -0.047 0.000 0.260 74 Q C -0.552 175.392 176.000 -0.094 0.000 0.964 74 Q CA -0.857 54.907 55.803 -0.064 0.000 0.880 74 Q CB 1.321 30.014 28.738 -0.075 0.000 1.286 74 Q HN 0.799 nan 8.270 nan 0.000 0.445 75 S N 2.940 118.629 115.700 -0.018 0.000 2.562 75 S HA 0.063 4.505 4.470 -0.047 0.000 0.281 75 S C 0.421 175.099 174.600 0.131 0.000 1.333 75 S CA -0.364 57.831 58.200 -0.007 0.000 1.052 75 S CB 0.364 63.607 63.200 0.072 0.000 0.884 75 S HN 0.657 nan 8.310 nan 0.000 0.506 76 Y N 2.122 122.513 120.300 0.152 0.000 2.224 76 Y HA 0.048 4.565 4.550 -0.056 0.000 0.289 76 Y C 1.704 177.753 175.900 0.249 0.000 1.146 76 Y CA 0.398 58.593 58.100 0.158 0.000 1.182 76 Y CB -0.753 37.762 38.460 0.092 0.000 0.983 76 Y HN 0.569 nan 8.280 nan 0.000 0.524 77 S N -0.503 115.380 115.700 0.304 0.000 2.654 77 S HA 0.362 4.804 4.470 -0.047 0.000 0.283 77 S C 0.254 174.776 174.600 -0.130 0.000 1.180 77 S CA -0.692 57.578 58.200 0.116 0.000 1.021 77 S CB 1.214 64.462 63.200 0.081 0.000 1.018 77 S HN 0.312 nan 8.310 nan 0.000 0.532 78 T N 0.173 114.531 114.554 -0.327 0.000 2.899 78 T HA 0.617 4.939 4.350 -0.047 0.000 0.295 78 T C -0.205 174.426 174.700 -0.114 0.000 1.033 78 T CA -0.480 61.396 62.100 -0.373 0.000 1.084 78 T CB 0.100 68.776 68.868 -0.321 0.000 0.979 78 T HN 0.468 nan 8.240 nan 0.000 0.532 79 M N 1.598 121.165 119.600 -0.055 0.000 2.644 79 M HA 0.394 4.846 4.480 -0.047 0.000 0.304 79 M C 0.085 176.413 176.300 0.047 0.000 1.215 79 M CA -0.948 54.368 55.300 0.026 0.000 0.871 79 M CB 2.620 35.264 32.600 0.074 0.000 1.740 79 M HN 0.747 nan 8.290 nan 0.000 0.464 80 S N 2.868 118.612 115.700 0.073 0.000 2.481 80 S HA 0.584 5.026 4.470 -0.047 0.000 0.276 80 S C -0.687 174.029 174.600 0.195 0.000 1.247 80 S CA -0.647 57.608 58.200 0.093 0.000 1.053 80 S CB -0.350 62.887 63.200 0.062 0.000 0.925 80 S HN 0.531 nan 8.310 nan 0.000 0.491 81 I N 1.997 122.669 120.570 0.169 0.000 2.934 81 I HA 0.715 4.857 4.170 -0.047 0.000 0.306 81 I C -0.838 175.379 176.117 0.166 0.000 1.110 81 I CA -0.728 60.677 61.300 0.175 0.000 1.019 81 I CB 2.557 40.626 38.000 0.114 0.000 1.227 81 I HN 0.330 nan 8.210 nan 0.000 0.434 82 T N 2.330 116.984 114.554 0.166 0.000 2.840 82 T HA 0.366 4.688 4.350 -0.047 0.000 0.287 82 T C -1.030 173.747 174.700 0.128 0.000 0.991 82 T CA -0.411 61.778 62.100 0.147 0.000 0.964 82 T CB 1.070 70.041 68.868 0.172 0.000 0.954 82 T HN 0.512 nan 8.240 nan 0.000 0.438 83 D N 1.816 122.270 120.400 0.090 0.000 2.210 83 D HA 0.411 5.023 4.640 -0.047 0.000 0.249 83 D C -0.458 175.911 176.300 0.116 0.000 1.078 83 D CA -0.276 53.764 54.000 0.066 0.000 0.875 83 D CB 1.135 41.970 40.800 0.058 0.000 1.175 83 D HN 0.495 nan 8.370 nan 0.000 0.440 84 c N 2.740 121.401 118.600 0.101 0.000 2.340 84 c HA 0.610 5.152 4.570 -0.047 0.000 0.323 84 c C 0.302 174.511 174.090 0.199 0.000 1.260 84 c CA -0.871 55.545 56.329 0.145 0.000 1.464 84 c CB 0.584 43.113 42.510 0.032 0.000 2.156 84 c HN 0.537 nan 8.230 nan 0.000 0.476 85 R N 2.228 122.903 120.500 0.292 0.000 2.575 85 R HA 0.368 4.680 4.340 -0.047 0.000 0.293 85 R C -0.498 175.939 176.300 0.229 0.000 0.983 85 R CA -0.316 55.934 56.100 0.249 0.000 0.887 85 R CB 1.209 31.588 30.300 0.132 0.000 1.184 85 R HN 0.894 nan 8.270 nan 0.000 0.445 86 E N 2.168 122.429 120.200 0.102 0.000 2.452 86 E HA -0.014 4.308 4.350 -0.047 0.000 0.261 86 E C -0.381 176.149 176.600 -0.117 0.000 0.987 86 E CA 0.318 56.591 56.400 -0.212 0.000 0.926 86 E CB 0.754 30.347 29.700 -0.179 0.000 0.934 86 E HN 0.644 nan 8.360 nan 0.000 0.452 87 T N 0.484 114.941 114.554 -0.161 0.000 2.897 87 T HA 0.380 4.702 4.350 -0.047 0.000 0.278 87 T C 1.228 175.883 174.700 -0.074 0.000 0.981 87 T CA -0.346 61.707 62.100 -0.077 0.000 0.973 87 T CB 1.565 70.398 68.868 -0.058 0.000 1.092 87 T HN 0.450 nan 8.240 nan 0.000 0.543 88 G N 0.047 108.822 108.800 -0.041 0.000 2.509 88 G HA2 -0.097 3.835 3.960 -0.047 0.000 0.218 88 G HA3 -0.097 3.835 3.960 -0.047 0.000 0.218 88 G C 1.522 176.400 174.900 -0.036 0.000 1.124 88 G CA 0.730 45.810 45.100 -0.032 0.000 0.776 88 G HN 0.960 nan 8.290 nan 0.000 0.547 89 S N -0.608 115.066 115.700 -0.043 0.000 2.593 89 S HA 0.248 4.691 4.470 -0.047 0.000 0.217 89 S C 1.138 175.705 174.600 -0.055 0.000 0.966 89 S CA 0.364 58.540 58.200 -0.040 0.000 0.914 89 S CB 0.042 63.223 63.200 -0.032 0.000 0.776 89 S HN 0.148 nan 8.310 nan 0.000 0.523 90 S N 1.905 117.553 115.700 -0.086 0.000 2.533 90 S HA 0.319 4.761 4.470 -0.047 0.000 0.282 90 S C -0.441 174.128 174.600 -0.053 0.000 1.304 90 S CA -0.259 57.876 58.200 -0.109 0.000 1.063 90 S CB 0.197 63.279 63.200 -0.197 0.000 0.881 90 S HN 0.592 nan 8.310 nan 0.000 0.493 91 K N 4.305 124.688 120.400 -0.029 0.000 2.656 91 K HA 0.130 4.422 4.320 -0.047 0.000 0.253 91 K C -1.505 175.120 176.600 0.042 0.000 1.002 91 K CA -0.677 55.620 56.287 0.017 0.000 0.880 91 K CB 0.759 33.262 32.500 0.005 0.000 1.232 91 K HN 0.730 nan 8.250 nan 0.000 0.456 92 Y N 5.998 126.286 120.300 -0.021 0.000 2.811 92 Y HA -0.015 4.506 4.550 -0.048 0.000 0.334 92 Y C -1.402 174.495 175.900 -0.005 0.000 1.247 92 Y CA -0.276 57.819 58.100 -0.008 0.000 1.526 92 Y CB 0.858 39.317 38.460 -0.002 0.000 1.284 92 Y HN 0.521 nan 8.280 nan 0.000 0.586 93 P HA 0.077 nan 4.420 nan 0.000 0.262 93 P C -1.049 176.022 177.300 -0.381 0.000 1.304 93 P CA 0.343 62.850 63.100 -0.989 0.000 0.859 93 P CB 0.093 31.259 31.700 -0.890 0.000 1.310 94 N N 0.260 118.840 118.700 -0.200 0.000 3.229 94 N HA 0.151 4.863 4.740 -0.047 0.000 0.275 94 N C -0.347 175.125 175.510 -0.064 0.000 1.225 94 N CA -0.393 52.596 53.050 -0.102 0.000 1.119 94 N CB -0.198 38.243 38.487 -0.076 0.000 1.392 94 N HN 0.088 nan 8.380 nan 0.000 0.520 95 c N 1.586 120.166 118.600 -0.033 0.000 2.653 95 c HA 0.578 5.120 4.570 -0.047 0.000 0.421 95 c C 0.983 175.018 174.090 -0.092 0.000 1.334 95 c CA -0.669 55.639 56.329 -0.035 0.000 1.885 95 c CB -1.089 41.497 42.510 0.126 0.000 2.645 95 c HN 0.590 nan 8.230 nan 0.000 0.601 96 A N 3.076 125.702 122.820 -0.325 0.000 2.393 96 A HA 0.847 5.139 4.320 -0.047 0.000 0.306 96 A C -1.485 175.768 177.584 -0.551 0.000 1.050 96 A CA -0.385 51.503 52.037 -0.248 0.000 0.724 96 A CB 0.841 19.764 19.000 -0.127 0.000 1.248 96 A HN 0.796 nan 8.150 nan 0.000 0.424 97 Y N 0.378 120.697 120.300 0.031 0.000 2.524 97 Y HA 0.532 5.055 4.550 -0.047 0.000 0.347 97 Y C 0.146 176.075 175.900 0.049 0.000 1.005 97 Y CA -0.669 57.458 58.100 0.044 0.000 1.025 97 Y CB 2.333 40.829 38.460 0.061 0.000 1.275 97 Y HN 0.717 nan 8.280 nan 0.000 0.460 98 K N 1.201 121.714 120.400 0.189 0.000 2.201 98 K HA 0.469 4.761 4.320 -0.047 0.000 0.278 98 K C -0.914 175.788 176.600 0.170 0.000 1.027 98 K CA -0.259 56.113 56.287 0.141 0.000 0.909 98 K CB 0.746 33.302 32.500 0.093 0.000 1.062 98 K HN 0.701 nan 8.250 nan 0.000 0.465 99 T N 2.989 117.630 114.554 0.144 0.000 2.767 99 T HA 0.265 4.587 4.350 -0.047 0.000 0.284 99 T C -0.871 173.883 174.700 0.090 0.000 0.973 99 T CA -0.387 61.799 62.100 0.143 0.000 0.996 99 T CB 1.341 70.300 68.868 0.153 0.000 0.927 99 T HN 0.524 nan 8.240 nan 0.000 0.456 100 T N 3.596 118.199 114.554 0.081 0.000 2.881 100 T HA 0.418 4.740 4.350 -0.047 0.000 0.291 100 T C -0.633 174.086 174.700 0.032 0.000 0.990 100 T CA -0.732 61.398 62.100 0.050 0.000 0.976 100 T CB 1.791 70.692 68.868 0.055 0.000 0.970 100 T HN 0.441 nan 8.240 nan 0.000 0.438 101 Q N 2.206 122.006 119.800 -0.000 0.000 2.256 101 Q HA 0.790 5.102 4.340 -0.047 0.000 0.257 101 Q C -1.089 174.908 176.000 -0.006 0.000 0.936 101 Q CA -0.413 55.374 55.803 -0.026 0.000 0.903 101 Q CB 1.249 29.936 28.738 -0.084 0.000 1.263 101 Q HN 0.914 nan 8.270 nan 0.000 0.440 102 A N 3.689 126.513 122.820 0.008 0.000 2.599 102 A HA 0.691 4.983 4.320 -0.047 0.000 0.290 102 A C -1.533 176.063 177.584 0.020 0.000 1.101 102 A CA -0.865 51.182 52.037 0.017 0.000 0.674 102 A CB 1.585 20.607 19.000 0.037 0.000 1.277 102 A HN 0.731 nan 8.150 nan 0.000 0.419 103 N N 0.542 119.249 118.700 0.012 0.000 2.479 103 N HA 0.558 5.270 4.740 -0.047 0.000 0.261 103 N C -1.049 174.457 175.510 -0.007 0.000 0.979 103 N CA -0.255 52.795 53.050 -0.000 0.000 0.930 103 N CB 0.819 39.295 38.487 -0.018 0.000 1.172 103 N HN 0.484 nan 8.380 nan 0.000 0.499 104 K N 1.007 121.405 120.400 -0.004 0.000 2.509 104 K HA 0.344 4.636 4.320 -0.047 0.000 0.266 104 K C -0.792 175.781 176.600 -0.045 0.000 0.987 104 K CA -0.716 55.579 56.287 0.013 0.000 0.868 104 K CB 1.203 33.761 32.500 0.096 0.000 1.421 104 K HN 0.553 nan 8.250 nan 0.000 0.444 105 H N 1.389 120.498 119.070 0.064 0.000 2.629 105 H HA 0.262 4.842 4.556 0.039 0.000 0.357 105 H C 0.365 175.717 175.328 0.041 0.000 1.121 105 H CA -0.092 55.986 56.048 0.050 0.000 1.406 105 H CB 0.963 30.746 29.762 0.034 0.000 1.456 105 H HN 0.489 nan 8.280 nan 0.000 0.579 106 I N 0.158 120.804 120.570 0.127 0.000 2.607 106 I HA 0.508 4.650 4.170 -0.047 0.000 0.305 106 I C -0.581 175.462 176.117 -0.123 0.000 0.995 106 I CA -0.881 60.416 61.300 -0.005 0.000 1.148 106 I CB 1.509 39.548 38.000 0.066 0.000 1.323 106 I HN 0.334 nan 8.210 nan 0.000 0.461 107 I N 6.183 126.557 120.570 -0.326 0.000 2.418 107 I HA 0.476 4.618 4.170 -0.047 0.000 0.287 107 I C -0.417 175.456 176.117 -0.406 0.000 1.008 107 I CA -0.904 60.229 61.300 -0.279 0.000 1.104 107 I CB 1.903 39.777 38.000 -0.210 0.000 1.264 107 I HN 0.571 nan 8.210 nan 0.000 0.438 108 V N 2.684 122.456 119.914 -0.237 0.000 2.914 108 V HA 0.939 5.031 4.120 -0.047 0.000 0.314 108 V C -0.106 175.934 176.094 -0.089 0.000 1.084 108 V CA -0.726 61.460 62.300 -0.191 0.000 0.963 108 V CB 1.763 33.471 31.823 -0.192 0.000 1.025 108 V HN 0.736 nan 8.190 nan 0.000 0.432 109 A N 1.793 124.578 122.820 -0.057 0.000 2.301 109 A HA 0.780 5.072 4.320 -0.047 0.000 0.312 109 A C -0.134 177.369 177.584 -0.135 0.000 1.182 109 A CA -0.342 51.686 52.037 -0.016 0.000 0.826 109 A CB 0.536 19.588 19.000 0.087 0.000 1.134 109 A HN 1.168 nan 8.150 nan 0.000 0.501 110 c N 1.305 119.799 118.600 -0.177 0.000 2.493 110 c HA 0.849 5.391 4.570 -0.047 0.000 0.326 110 c C 0.066 173.866 174.090 -0.483 0.000 1.200 110 c CA -0.482 55.519 56.329 -0.548 0.000 1.739 110 c CB 0.945 42.804 42.510 -1.085 0.000 2.300 110 c HN 0.961 nan 8.230 nan 0.000 0.500 111 E N 0.112 120.040 120.200 -0.453 0.000 2.412 111 E HA 0.613 4.935 4.350 -0.047 0.000 0.279 111 E C -0.241 176.362 176.600 0.006 0.000 0.984 111 E CA -0.292 56.063 56.400 -0.076 0.000 0.788 111 E CB 2.301 31.986 29.700 -0.024 0.000 1.277 111 E HN 1.283 nan 8.360 nan 0.000 0.455 112 G N 1.783 110.687 108.800 0.173 0.000 2.685 112 G HA2 -0.187 3.745 3.960 -0.047 0.000 0.387 112 G HA3 -0.187 3.745 3.960 -0.047 0.000 0.387 112 G C -1.059 173.935 174.900 0.157 0.000 1.324 112 G CA -0.355 44.816 45.100 0.117 0.000 0.878 112 G HN 0.558 nan 8.290 nan 0.000 0.527 113 N N 0.927 119.673 118.700 0.076 0.000 2.549 113 N HA 0.480 5.192 4.740 -0.047 0.000 0.281 113 N C -2.278 173.250 175.510 0.031 0.000 1.084 113 N CA -1.015 52.068 53.050 0.055 0.000 0.862 113 N CB 1.437 39.940 38.487 0.027 0.000 1.333 113 N HN 0.580 nan 8.380 nan 0.000 0.523 114 P HA 0.061 nan 4.420 nan 0.000 0.269 114 P C -1.004 176.342 177.300 0.076 0.000 1.209 114 P CA 0.050 63.173 63.100 0.039 0.000 0.776 114 P CB 0.381 32.089 31.700 0.013 0.000 0.876 115 Y N 3.019 123.272 120.300 -0.078 0.000 2.539 115 Y HA 0.359 4.881 4.550 -0.046 0.000 0.352 115 Y C 0.125 175.942 175.900 -0.139 0.000 1.004 115 Y CA -0.382 57.657 58.100 -0.103 0.000 1.278 115 Y CB -0.078 38.314 38.460 -0.113 0.000 1.136 115 Y HN 0.226 nan 8.280 nan 0.000 0.528 116 V N 4.268 123.997 119.914 -0.309 0.000 3.102 116 V HA 0.754 4.846 4.120 -0.047 0.000 0.312 116 V C -2.963 172.849 176.094 -0.470 0.000 1.135 116 V CA -3.289 58.815 62.300 -0.327 0.000 1.022 116 V CB 2.004 33.708 31.823 -0.199 0.000 1.056 116 V HN 0.488 nan 8.190 nan 0.000 0.436 117 P HA 0.319 nan 4.420 nan 0.000 0.271 117 P C 0.445 177.270 177.300 -0.792 0.000 1.216 117 P CA 0.204 62.830 63.100 -0.790 0.000 0.771 117 P CB 1.172 32.114 31.700 -1.264 0.000 0.864 118 V N -0.415 119.168 119.914 -0.551 0.000 3.485 118 V HA 0.368 4.460 4.120 -0.047 0.000 0.280 118 V C 0.010 175.836 176.094 -0.447 0.000 1.495 118 V CA 0.546 62.593 62.300 -0.421 0.000 1.018 118 V CB -0.462 31.102 31.823 -0.432 0.000 0.818 118 V HN 0.453 nan 8.190 nan 0.000 0.436 119 H N -0.146 119.006 119.070 0.137 0.000 2.954 119 H HA 0.462 4.989 4.556 -0.048 0.000 0.361 119 H C -1.920 173.552 175.328 0.241 0.000 1.122 119 H CA -0.810 55.385 56.048 0.246 0.000 1.217 119 H CB 2.250 32.077 29.762 0.107 0.000 1.776 119 H HN 0.253 nan 8.280 nan 0.000 0.533 120 F N 2.195 122.256 119.950 0.186 0.000 2.404 120 F HA 0.122 4.612 4.527 -0.063 0.000 0.358 120 F C 0.891 176.678 175.800 -0.021 0.000 1.120 120 F CA -0.151 57.814 58.000 -0.058 0.000 1.144 120 F CB 0.656 39.245 39.000 -0.686 0.000 1.133 120 F HN 0.557 nan 8.300 nan 0.000 0.495 121 D N 3.533 123.739 120.400 -0.323 0.000 2.269 121 D HA 0.384 4.996 4.640 -0.047 0.000 0.220 121 D C -0.323 175.898 176.300 -0.132 0.000 0.962 121 D CA 1.060 54.968 54.000 -0.154 0.000 0.884 121 D CB 0.482 41.192 40.800 -0.150 0.000 1.023 121 D HN 0.579 nan 8.370 nan 0.000 0.484 122 A N -1.284 121.340 122.820 -0.326 0.000 2.586 122 A HA 0.633 4.925 4.320 -0.047 0.000 0.291 122 A C -1.316 176.216 177.584 -0.087 0.000 1.062 122 A CA -0.663 51.331 52.037 -0.071 0.000 0.666 122 A CB 1.257 20.226 19.000 -0.051 0.000 1.281 122 A HN -0.050 nan 8.150 nan 0.000 0.421 123 S N -0.472 115.309 115.700 0.134 0.000 2.500 123 S HA 0.802 5.244 4.470 -0.047 0.000 0.301 123 S C -0.143 174.522 174.600 0.109 0.000 1.092 123 S CA -0.030 58.263 58.200 0.156 0.000 1.030 123 S CB 1.504 64.853 63.200 0.250 0.000 1.031 123 S HN 1.937 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.985 119.914 0.119 0.000 2.409 124 V HA 0.000 4.092 4.120 -0.047 0.000 0.244 124 V CA 0.000 62.364 62.300 0.106 0.000 1.235 124 V CB 0.000 31.853 31.823 0.049 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556