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 1n8r_1_F DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.865 175.800 0.108 0.000 0.967 10 F CA 0.000 58.065 58.000 0.108 0.000 1.383 10 F CB 0.000 39.070 39.000 0.117 0.000 1.145 11 H N 2.266 120.464 119.070 -1.453 0.000 2.190 11 H HA 0.270 4.826 4.556 -0.000 0.000 0.357 11 H C 1.207 176.306 175.328 -0.382 0.000 1.993 11 H CA 1.035 56.608 56.048 -0.792 0.000 1.395 11 H CB 0.001 29.186 29.762 -0.963 0.000 1.620 11 H HN 0.762 nan 8.280 nan 0.000 0.530 12 E N -1.912 117.938 120.200 -0.584 0.000 5.052 12 E HA -0.224 4.126 4.350 -0.000 0.000 0.167 12 E C 1.000 177.465 176.600 -0.225 0.000 1.146 12 E CA 1.610 57.735 56.400 -0.459 0.000 2.262 12 E CB -0.843 28.444 29.700 -0.688 0.000 1.785 12 E HN 0.561 nan 8.360 nan 0.000 0.455 13 M N -0.278 119.205 119.600 -0.194 0.000 2.383 13 M HA 0.220 4.700 4.480 -0.000 0.000 0.247 13 M C 1.272 177.583 176.300 0.017 0.000 1.117 13 M CA 0.469 55.733 55.300 -0.061 0.000 0.995 13 M CB 0.482 33.061 32.600 -0.034 0.000 1.480 13 M HN 0.095 nan 8.290 nan 0.000 0.485 14 R N 0.806 121.292 120.500 -0.022 0.000 2.469 14 R HA 0.160 4.500 4.340 -0.000 0.000 0.250 14 R C 0.043 176.315 176.300 -0.046 0.000 0.909 14 R CA 0.167 56.271 56.100 0.008 0.000 1.050 14 R CB 0.831 31.187 30.300 0.093 0.000 1.256 14 R HN 0.544 nan 8.270 nan 0.000 0.550 15 E N 2.576 122.743 120.200 -0.055 0.000 2.290 15 E HA 0.272 4.622 4.350 -0.000 0.000 0.277 15 E C -2.392 174.094 176.600 -0.189 0.000 1.035 15 E CA -2.124 54.235 56.400 -0.068 0.000 0.873 15 E CB 0.481 30.176 29.700 -0.007 0.000 1.029 15 E HN -0.179 nan 8.360 nan 0.000 0.419 16 P HA -0.105 nan 4.420 nan 0.000 0.271 16 P C -0.757 176.048 177.300 -0.826 0.000 1.228 16 P CA 0.306 63.047 63.100 -0.599 0.000 0.797 16 P CB 0.353 31.593 31.700 -0.766 0.000 0.914 17 R N -0.733 119.325 120.500 -0.736 0.000 2.687 17 R HA 0.485 4.825 4.340 -0.000 0.000 0.265 17 R C -1.552 174.631 176.300 -0.196 0.000 1.048 17 R CA -0.846 54.999 56.100 -0.426 0.000 0.884 17 R CB 0.375 30.564 30.300 -0.185 0.000 1.258 17 R HN 0.176 nan 8.270 nan 0.000 0.469 18 I N 1.723 122.307 120.570 0.024 0.000 2.352 18 I HA 0.172 4.342 4.170 -0.000 0.000 0.290 18 I C -0.027 176.097 176.117 0.012 0.000 1.036 18 I CA 0.013 61.359 61.300 0.075 0.000 1.336 18 I CB 1.287 39.390 38.000 0.172 0.000 1.407 18 I HN 0.577 nan 8.210 nan 0.000 0.497 19 E N 9.316 129.498 120.200 -0.031 0.000 2.141 19 E HA 0.242 4.592 4.350 -0.000 0.000 0.259 19 E C -1.021 175.556 176.600 -0.039 0.000 0.883 19 E CA -0.706 55.669 56.400 -0.042 0.000 0.744 19 E CB 0.840 30.482 29.700 -0.097 0.000 1.150 19 E HN 0.607 nan 8.360 nan 0.000 0.420 20 K N -0.154 120.232 120.400 -0.024 0.000 7.484 20 K HA -0.139 4.181 4.320 -0.000 0.000 0.590 20 K C -1.851 174.710 176.600 -0.066 0.000 2.588 20 K CA 0.343 56.604 56.287 -0.044 0.000 2.018 20 K CB -0.973 31.500 32.500 -0.045 0.000 2.133 20 K HN 0.158 nan 8.250 nan 0.000 0.239 21 V N 3.276 123.131 119.914 -0.098 0.000 2.447 21 V HA 0.332 4.452 4.120 -0.000 0.000 0.292 21 V C -0.329 175.638 176.094 -0.212 0.000 1.021 21 V CA -0.919 61.296 62.300 -0.142 0.000 0.850 21 V CB 1.807 33.565 31.823 -0.109 0.000 1.005 21 V HN 0.543 nan 8.190 nan 0.000 0.426 22 V N 5.883 125.675 119.914 -0.203 0.000 2.364 22 V HA 0.401 4.521 4.120 -0.000 0.000 0.272 22 V C 0.111 176.073 176.094 -0.219 0.000 1.036 22 V CA -0.517 61.667 62.300 -0.194 0.000 0.880 22 V CB 1.659 33.391 31.823 -0.152 0.000 0.991 22 V HN 0.737 nan 8.190 nan 0.000 0.460 23 V N 3.405 123.179 119.914 -0.234 0.000 2.334 23 V HA 0.673 4.793 4.120 -0.000 0.000 0.281 23 V C -0.403 175.648 176.094 -0.071 0.000 1.016 23 V CA -0.266 61.910 62.300 -0.208 0.000 0.832 23 V CB 1.138 32.751 31.823 -0.351 0.000 0.999 23 V HN 1.010 nan 8.190 nan 0.000 0.439 24 H N 5.997 124.976 119.070 -0.151 0.000 2.806 24 H HA 0.615 5.171 4.556 -0.000 0.000 0.367 24 H C -1.802 173.470 175.328 -0.093 0.000 1.136 24 H CA -1.468 54.512 56.048 -0.113 0.000 1.178 24 H CB 2.330 32.027 29.762 -0.107 0.000 1.718 24 H HN 0.710 nan 8.280 nan 0.000 0.540 25 M N 3.549 122.708 119.600 -0.736 0.000 2.060 25 M HA 0.252 4.732 4.480 -0.000 0.000 0.342 25 M C 0.614 176.429 176.300 -0.808 0.000 1.031 25 M CA -0.726 54.188 55.300 -0.645 0.000 0.981 25 M CB 1.578 34.004 32.600 -0.290 0.000 1.376 25 M HN 0.836 nan 8.290 nan 0.000 0.397 26 G N 5.112 113.394 108.800 -0.864 0.000 2.916 26 G HA2 0.362 4.322 3.960 -0.000 0.000 0.280 26 G HA3 0.362 4.322 3.960 -0.000 0.000 0.280 26 G C 0.273 175.069 174.900 -0.175 0.000 0.758 26 G CA -0.296 44.639 45.100 -0.274 0.000 1.993 26 G HN 0.658 nan 8.290 nan 0.000 0.564 27 I N 0.375 120.818 120.570 -0.212 0.000 3.394 27 I HA 0.350 4.520 4.170 -0.000 0.000 0.264 27 I C 1.550 177.487 176.117 -0.300 0.000 1.184 27 I CA -0.328 60.815 61.300 -0.260 0.000 0.890 27 I CB 0.821 38.647 38.000 -0.290 0.000 1.619 27 I HN 0.285 nan 8.210 nan 0.000 0.820 28 G N -0.067 108.391 108.800 -0.570 0.000 3.993 28 G HA2 0.491 4.451 3.960 -0.000 0.000 0.294 28 G HA3 0.491 4.451 3.960 -0.000 0.000 0.294 28 G C -0.490 174.171 174.900 -0.399 0.000 1.043 28 G CA 0.058 44.916 45.100 -0.402 0.000 0.839 28 G HN 0.869 nan 8.290 nan 0.000 0.516 36 N N 0.291 118.997 118.700 0.010 0.000 2.310 36 N HA -0.247 4.493 4.740 -0.000 0.000 0.193 36 N C 1.472 176.979 175.510 -0.005 0.000 1.001 36 N CA 2.304 55.355 53.050 0.003 0.000 0.890 36 N CB -0.666 37.826 38.487 0.007 0.000 0.972 36 N HN 1.182 nan 8.380 nan 0.000 0.445 37 A N 0.846 123.660 122.820 -0.011 0.000 2.019 37 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 37 A C 2.130 179.697 177.584 -0.028 0.000 1.164 37 A CA 1.163 53.185 52.037 -0.025 0.000 0.644 37 A CB -0.529 18.443 19.000 -0.046 0.000 0.805 37 A HN 0.460 nan 8.150 nan 0.000 0.449 38 E N 0.413 120.597 120.200 -0.026 0.000 2.086 38 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 38 E C 1.417 178.007 176.600 -0.017 0.000 1.012 38 E CA 1.377 57.761 56.400 -0.025 0.000 0.812 38 E CB -0.339 29.349 29.700 -0.020 0.000 0.743 38 E HN 0.616 nan 8.360 nan 0.000 0.453 39 D N 0.957 121.351 120.400 -0.011 0.000 2.204 39 D HA -0.241 4.399 4.640 -0.000 0.000 0.189 39 D C 2.220 178.520 176.300 -0.001 0.000 1.006 39 D CA 1.916 55.913 54.000 -0.005 0.000 0.855 39 D CB -0.627 40.171 40.800 -0.003 0.000 0.946 39 D HN 0.405 nan 8.370 nan 0.000 0.448 40 I N -1.284 119.285 120.570 -0.000 0.000 2.286 40 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 40 I C 2.544 178.671 176.117 0.016 0.000 1.115 40 I CA 1.107 62.413 61.300 0.009 0.000 1.392 40 I CB -0.551 37.453 38.000 0.006 0.000 1.065 40 I HN -0.057 nan 8.210 nan 0.000 0.418 41 L N 1.589 122.812 121.223 -0.001 0.000 2.093 41 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 41 L C 2.861 179.731 176.870 -0.001 0.000 1.085 41 L CA 1.504 56.340 54.840 -0.006 0.000 0.755 41 L CB -0.982 41.054 42.059 -0.037 0.000 0.904 41 L HN 0.436 nan 8.230 nan 0.000 0.435 42 G N -0.310 108.488 108.800 -0.003 0.000 2.440 42 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 42 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 42 G C 1.408 176.317 174.900 0.016 0.000 1.154 42 G CA 0.676 45.776 45.100 -0.001 0.000 0.767 42 G HN 0.436 nan 8.290 nan 0.000 0.552 43 E N -0.284 119.931 120.200 0.025 0.000 2.112 43 E HA 0.097 4.447 4.350 -0.000 0.000 0.190 43 E C 2.344 178.983 176.600 0.066 0.000 0.979 43 E CA 0.163 56.585 56.400 0.036 0.000 0.814 43 E CB -0.068 29.649 29.700 0.028 0.000 0.762 43 E HN 0.448 nan 8.360 nan 0.000 0.460 44 I N 1.611 122.235 120.570 0.090 0.000 2.454 44 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 44 I C 2.177 178.471 176.117 0.295 0.000 1.156 44 I CA 1.598 63.003 61.300 0.174 0.000 1.433 44 I CB 0.013 38.137 38.000 0.206 0.000 1.082 44 I HN 0.228 nan 8.210 nan 0.000 0.432 45 T N -3.424 111.224 114.554 0.157 0.000 3.111 45 T HA 0.366 4.716 4.350 -0.000 0.000 0.236 45 T C 1.432 176.176 174.700 0.073 0.000 0.984 45 T CA 0.634 62.792 62.100 0.096 0.000 1.195 45 T CB 0.556 69.361 68.868 -0.106 0.000 0.929 45 T HN 0.354 nan 8.240 nan 0.000 0.431 46 G N 1.415 110.235 108.800 0.033 0.000 2.273 46 G HA2 0.009 3.969 3.960 -0.000 0.000 0.162 46 G HA3 0.009 3.969 3.960 -0.000 0.000 0.162 46 G C -0.217 174.685 174.900 0.004 0.000 1.006 46 G CA 0.039 45.154 45.100 0.025 0.000 0.704 46 G HN 1.021 nan 8.290 nan 0.000 0.487 47 Q N -0.308 119.485 119.800 -0.012 0.000 2.418 47 Q HA 0.750 5.090 4.340 -0.000 0.000 0.282 47 Q C 0.017 176.002 176.000 -0.025 0.000 1.044 47 Q CA -1.298 54.494 55.803 -0.018 0.000 0.813 47 Q CB 1.083 29.806 28.738 -0.025 0.000 1.428 47 Q HN 0.169 nan 8.270 nan 0.000 0.402 48 M N 2.153 121.741 119.600 -0.020 0.000 2.226 48 M HA 0.078 4.558 4.480 -0.000 0.000 0.352 48 M C -2.031 174.251 176.300 -0.029 0.000 1.226 48 M CA -0.474 54.814 55.300 -0.021 0.000 0.943 48 M CB -0.312 32.277 32.600 -0.017 0.000 1.805 48 M HN 0.511 nan 8.290 nan 0.000 0.465 49 P HA 0.430 nan 4.420 nan 0.000 0.280 49 P C -1.170 176.115 177.300 -0.025 0.000 1.272 49 P CA -0.635 62.446 63.100 -0.032 0.000 0.819 49 P CB 0.956 32.636 31.700 -0.032 0.000 1.122 50 V N 2.022 121.922 119.914 -0.023 0.000 2.604 50 V HA 0.326 4.446 4.120 -0.000 0.000 0.305 50 V C 0.400 176.488 176.094 -0.009 0.000 1.043 50 V CA -0.898 61.392 62.300 -0.017 0.000 0.888 50 V CB 1.669 33.480 31.823 -0.019 0.000 0.995 50 V HN 0.479 nan 8.190 nan 0.000 0.429 51 R N 2.330 122.824 120.500 -0.010 0.000 2.817 51 R HA 0.180 4.520 4.340 -0.000 0.000 0.264 51 R C -0.089 176.212 176.300 0.001 0.000 1.009 51 R CA 0.212 56.308 56.100 -0.006 0.000 1.133 51 R CB -0.023 30.272 30.300 -0.008 0.000 1.013 51 R HN 0.678 nan 8.270 nan 0.000 0.453 52 T N 3.031 117.589 114.554 0.006 0.000 3.141 52 T HA 0.216 4.566 4.350 -0.000 0.000 0.377 52 T C 0.013 174.715 174.700 0.004 0.000 1.258 52 T CA -0.615 61.495 62.100 0.016 0.000 1.263 52 T CB 0.762 69.666 68.868 0.060 0.000 1.066 52 T HN 0.229 nan 8.240 nan 0.000 0.546 53 K N 1.578 121.976 120.400 -0.003 0.000 2.234 53 K HA 0.644 4.964 4.320 -0.000 0.000 0.251 53 K C 0.256 176.853 176.600 -0.005 0.000 1.011 53 K CA -0.419 55.864 56.287 -0.005 0.000 0.889 53 K CB 0.512 33.008 32.500 -0.007 0.000 1.011 53 K HN 0.564 nan 8.250 nan 0.000 0.505 54 A N 1.369 124.187 122.820 -0.004 0.000 2.423 54 A HA 0.504 4.824 4.320 -0.000 0.000 0.304 54 A C -1.080 176.503 177.584 -0.001 0.000 1.104 54 A CA -0.807 51.229 52.037 -0.002 0.000 0.757 54 A CB 1.155 20.155 19.000 0.001 0.000 1.313 54 A HN 0.602 nan 8.150 nan 0.000 0.423 55 K N 0.764 121.164 120.400 -0.001 0.000 2.208 55 K HA 0.719 5.039 4.320 -0.000 0.000 0.247 55 K C -0.940 175.664 176.600 0.006 0.000 0.953 55 K CA -0.676 55.612 56.287 0.001 0.000 0.837 55 K CB 1.582 34.080 32.500 -0.003 0.000 1.131 55 K HN 0.784 nan 8.250 nan 0.000 0.431 56 R N -0.182 120.323 120.500 0.009 0.000 0.993 56 R HA -0.116 4.224 4.340 -0.000 0.000 0.431 56 R C -1.052 175.261 176.300 0.021 0.000 1.365 56 R CA 0.288 56.396 56.100 0.013 0.000 1.251 56 R CB -0.957 29.350 30.300 0.011 0.000 3.538 56 R HN 0.657 nan 8.270 nan 0.000 0.512 57 T N 2.753 117.322 114.554 0.025 0.000 2.771 57 T HA 0.539 4.889 4.350 -0.000 0.000 0.291 57 T C -0.157 174.566 174.700 0.039 0.000 0.954 57 T CA -0.491 61.631 62.100 0.037 0.000 1.045 57 T CB 1.145 70.035 68.868 0.037 0.000 0.917 57 T HN 0.281 nan 8.240 nan 0.000 0.484 58 V N 2.162 122.108 119.914 0.053 0.000 3.078 58 V HA 0.519 4.639 4.120 -0.000 0.000 0.311 58 V C 1.516 177.649 176.094 0.066 0.000 1.138 58 V CA -0.814 61.515 62.300 0.049 0.000 1.007 58 V CB 2.026 33.873 31.823 0.040 0.000 1.045 58 V HN 0.902 nan 8.190 nan 0.000 0.432 59 G N 1.004 109.830 108.800 0.045 0.000 2.507 59 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.221 59 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.221 59 G C 0.651 175.591 174.900 0.066 0.000 1.119 59 G CA 1.056 46.178 45.100 0.037 0.000 0.751 59 G HN 0.949 nan 8.290 nan 0.000 0.574 60 E N -0.062 120.190 120.200 0.086 0.000 3.187 60 E HA 0.138 4.488 4.350 -0.000 0.000 0.297 60 E C 0.307 177.038 176.600 0.219 0.000 1.515 60 E CA -0.764 55.708 56.400 0.119 0.000 1.641 60 E CB -1.215 28.537 29.700 0.086 0.000 1.314 60 E HN 0.442 nan 8.360 nan 0.000 0.462 61 F N 1.133 121.097 119.950 0.023 0.000 3.054 61 F HA -0.288 4.239 4.527 -0.000 0.000 0.264 61 F C -0.205 175.613 175.800 0.029 0.000 0.956 61 F CA 0.339 58.353 58.000 0.024 0.000 0.882 61 F CB -0.276 38.739 39.000 0.025 0.000 0.841 61 F HN 0.307 nan 8.300 nan 0.000 0.720 62 D N 1.553 122.091 120.400 0.231 0.000 2.514 62 D HA 0.259 4.899 4.640 -0.000 0.000 0.267 62 D C 0.889 177.250 176.300 0.102 0.000 1.165 62 D CA -0.248 53.820 54.000 0.112 0.000 0.958 62 D CB -0.161 40.683 40.800 0.074 0.000 0.992 62 D HN 0.433 nan 8.370 nan 0.000 0.506 63 I N -0.977 119.666 120.570 0.121 0.000 3.526 63 I HA 0.347 4.516 4.170 -0.000 0.000 0.294 63 I C 1.110 177.261 176.117 0.055 0.000 1.229 63 I CA -0.534 60.823 61.300 0.096 0.000 1.408 63 I CB 0.038 38.117 38.000 0.132 0.000 1.127 63 I HN -0.063 nan 8.210 nan 0.000 0.439 64 R N 2.998 123.520 120.500 0.036 0.000 2.458 64 R HA -0.063 4.277 4.340 -0.000 0.000 0.303 64 R C 1.178 177.484 176.300 0.011 0.000 1.013 64 R CA 0.362 56.470 56.100 0.013 0.000 1.026 64 R CB 0.604 30.897 30.300 -0.013 0.000 0.948 64 R HN 0.471 nan 8.270 nan 0.000 0.417 65 E N 3.300 123.506 120.200 0.010 0.000 1.998 65 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 65 E C 0.282 176.883 176.600 0.001 0.000 0.994 65 E CA 1.091 57.495 56.400 0.007 0.000 0.835 65 E CB -0.255 29.448 29.700 0.006 0.000 0.786 65 E HN 0.760 nan 8.360 nan 0.000 0.467 66 G N 1.322 110.121 108.800 -0.001 0.000 2.356 66 G HA2 0.299 4.259 3.960 -0.000 0.000 0.273 66 G HA3 0.299 4.259 3.960 -0.000 0.000 0.273 66 G C -1.242 173.654 174.900 -0.007 0.000 1.213 66 G CA 0.221 45.318 45.100 -0.004 0.000 0.955 66 G HN 0.473 nan 8.290 nan 0.000 0.454 67 D N 1.446 121.841 120.400 -0.008 0.000 2.633 67 D HA 0.205 4.845 4.640 -0.000 0.000 0.198 67 D C -3.249 173.045 176.300 -0.010 0.000 1.273 67 D CA -1.662 52.331 54.000 -0.011 0.000 0.830 67 D CB 0.870 41.661 40.800 -0.014 0.000 1.771 67 D HN 0.089 nan 8.370 nan 0.000 0.547 68 P HA 0.249 nan 4.420 nan 0.000 0.262 68 P C 0.153 177.447 177.300 -0.011 0.000 1.199 68 P CA 0.071 63.166 63.100 -0.008 0.000 0.763 68 P CB 0.424 32.121 31.700 -0.006 0.000 0.790 69 I N 2.702 123.261 120.570 -0.020 0.000 3.578 69 I HA 0.405 4.575 4.170 -0.000 0.000 0.321 69 I C 0.594 176.676 176.117 -0.059 0.000 1.510 69 I CA -0.161 61.112 61.300 -0.046 0.000 1.002 69 I CB 0.625 38.604 38.000 -0.035 0.000 1.427 69 I HN 0.524 nan 8.210 nan 0.000 0.575 70 G N 1.383 110.155 108.800 -0.047 0.000 2.347 70 G HA2 0.508 4.468 3.960 -0.000 0.000 0.321 70 G HA3 0.508 4.468 3.960 -0.000 0.000 0.321 70 G C -1.883 173.007 174.900 -0.018 0.000 1.412 70 G CA -0.098 44.964 45.100 -0.063 0.000 0.990 70 G HN 0.317 nan 8.290 nan 0.000 0.637 71 A N -0.164 122.632 122.820 -0.040 0.000 2.532 71 A HA 1.045 5.365 4.320 -0.000 0.000 0.290 71 A C -0.274 177.330 177.584 0.033 0.000 1.143 71 A CA 0.199 52.235 52.037 -0.003 0.000 0.728 71 A CB 2.088 21.069 19.000 -0.032 0.000 1.317 71 A HN 1.798 nan 8.150 nan 0.000 0.414 72 K N -0.939 119.479 120.400 0.030 0.000 2.495 72 K HA 0.834 5.154 4.320 -0.000 0.000 0.268 72 K C -1.880 174.698 176.600 -0.036 0.000 1.008 72 K CA -0.808 55.497 56.287 0.031 0.000 0.882 72 K CB 2.129 34.652 32.500 0.038 0.000 1.443 72 K HN 0.611 nan 8.250 nan 0.000 0.447 73 V N 1.046 120.915 119.914 -0.075 0.000 2.653 73 V HA 0.285 4.405 4.120 -0.000 0.000 0.298 73 V C -0.973 175.037 176.094 -0.140 0.000 1.097 73 V CA -0.734 61.502 62.300 -0.107 0.000 0.908 73 V CB 1.764 33.505 31.823 -0.136 0.000 1.024 73 V HN 0.967 nan 8.190 nan 0.000 0.435 74 T N 3.634 118.123 114.554 -0.108 0.000 2.733 74 T HA 0.784 5.134 4.350 -0.000 0.000 0.294 74 T C -0.566 174.071 174.700 -0.105 0.000 0.956 74 T CA -0.437 61.598 62.100 -0.108 0.000 0.987 74 T CB 0.640 69.465 68.868 -0.072 0.000 0.920 74 T HN 0.380 nan 8.240 nan 0.000 0.470 75 L N 3.654 124.798 121.223 -0.131 0.000 2.317 75 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 75 L C 0.615 177.451 176.870 -0.056 0.000 1.024 75 L CA -0.989 53.789 54.840 -0.103 0.000 0.810 75 L CB 1.578 43.543 42.059 -0.157 0.000 1.240 75 L HN 0.556 nan 8.230 nan 0.000 0.427 76 R N 1.948 122.432 120.500 -0.027 0.000 2.744 76 R HA 0.463 4.803 4.340 -0.000 0.000 0.279 76 R C -0.904 175.402 176.300 0.010 0.000 0.977 76 R CA -0.789 55.308 56.100 -0.006 0.000 0.906 76 R CB 2.003 32.300 30.300 -0.004 0.000 1.197 76 R HN 0.715 nan 8.270 nan 0.000 0.463 77 D N 0.900 121.313 120.400 0.022 0.000 3.775 77 D HA -0.242 4.398 4.640 -0.000 0.000 0.161 77 D C 0.820 177.143 176.300 0.038 0.000 1.031 77 D CA 1.565 55.583 54.000 0.030 0.000 1.081 77 D CB -0.275 40.538 40.800 0.022 0.000 0.557 77 D HN 0.729 nan 8.370 nan 0.000 0.607 78 E N 0.146 120.366 120.200 0.033 0.000 2.077 78 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 78 E C 2.173 178.801 176.600 0.046 0.000 0.989 78 E CA 1.266 57.688 56.400 0.036 0.000 0.800 78 E CB -0.151 29.566 29.700 0.028 0.000 0.746 78 E HN 0.355 nan 8.360 nan 0.000 0.452 79 M N 0.440 120.063 119.600 0.039 0.000 2.260 79 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 79 M C 2.342 178.686 176.300 0.074 0.000 1.066 79 M CA 1.301 56.628 55.300 0.045 0.000 1.082 79 M CB -0.869 31.740 32.600 0.015 0.000 1.388 79 M HN 0.150 nan 8.290 nan 0.000 0.419 80 A N -0.137 122.721 122.820 0.063 0.000 1.935 80 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 80 A C 2.071 179.750 177.584 0.159 0.000 1.178 80 A CA 0.972 53.063 52.037 0.090 0.000 0.640 80 A CB -0.330 18.701 19.000 0.052 0.000 0.825 80 A HN 0.520 nan 8.150 nan 0.000 0.447 81 E N 0.165 120.429 120.200 0.107 0.000 2.006 81 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 81 E C 1.779 178.420 176.600 0.068 0.000 0.993 81 E CA 1.160 57.607 56.400 0.078 0.000 0.808 81 E CB -0.312 29.409 29.700 0.034 0.000 0.764 81 E HN 0.650 nan 8.360 nan 0.000 0.449 82 E N -0.029 120.208 120.200 0.061 0.000 2.339 82 E HA -0.223 4.127 4.350 -0.000 0.000 0.201 82 E C 1.655 178.305 176.600 0.083 0.000 1.015 82 E CA 0.862 57.291 56.400 0.047 0.000 0.841 82 E CB -0.150 29.581 29.700 0.051 0.000 0.754 82 E HN 0.225 nan 8.360 nan 0.000 0.508 83 F N 0.304 120.256 119.950 0.003 0.000 2.274 83 F HA 0.072 4.599 4.527 -0.000 0.000 0.288 83 F C 1.819 177.642 175.800 0.037 0.000 1.069 83 F CA 0.488 58.498 58.000 0.016 0.000 1.343 83 F CB 0.035 39.042 39.000 0.013 0.000 1.089 83 F HN -0.146 nan 8.300 nan 0.000 0.517 84 L N 0.424 121.749 121.223 0.170 0.000 2.275 84 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 84 L C 1.686 178.527 176.870 -0.049 0.000 1.119 84 L CA 0.903 55.802 54.840 0.099 0.000 0.790 84 L CB -0.627 41.553 42.059 0.202 0.000 0.919 84 L HN 0.261 nan 8.230 nan 0.000 0.443 85 Q N -0.586 119.162 119.800 -0.087 0.000 2.452 85 Q HA -0.073 4.267 4.340 -0.000 0.000 0.214 85 Q C 1.157 177.081 176.000 -0.128 0.000 0.966 85 Q CA 1.217 56.940 55.803 -0.132 0.000 0.964 85 Q CB 0.014 28.668 28.738 -0.140 0.000 0.992 85 Q HN 0.633 nan 8.270 nan 0.000 0.517 86 T N -6.644 107.807 114.554 -0.172 0.000 3.200 86 T HA 0.244 4.594 4.350 -0.000 0.000 0.259 86 T C 1.629 176.213 174.700 -0.193 0.000 0.855 86 T CA 0.245 62.240 62.100 -0.176 0.000 0.865 86 T CB -0.270 68.473 68.868 -0.208 0.000 1.270 86 T HN 0.114 nan 8.240 nan 0.000 0.563 87 A N 2.472 125.124 122.820 -0.279 0.000 1.832 87 A HA 0.268 4.588 4.320 -0.000 0.000 0.214 87 A C 2.206 179.821 177.584 0.052 0.000 1.200 87 A CA 1.471 53.454 52.037 -0.091 0.000 0.610 87 A CB -1.152 17.841 19.000 -0.011 0.000 0.842 87 A HN 0.427 nan 8.150 nan 0.000 0.444 88 L N -0.319 120.892 121.223 -0.021 0.000 2.010 88 L HA -0.218 4.122 4.340 -0.000 0.000 0.219 88 L C -0.323 176.442 176.870 -0.174 0.000 1.077 88 L CA 2.174 56.888 54.840 -0.211 0.000 0.773 88 L CB -1.910 40.097 42.059 -0.087 0.000 0.892 88 L HN 0.244 nan 8.230 nan 0.000 0.436 89 P HA -0.187 nan 4.420 nan 0.000 0.217 89 P C 1.526 178.797 177.300 -0.049 0.000 1.148 89 P CA 1.383 64.448 63.100 -0.058 0.000 0.834 89 P CB -0.011 31.666 31.700 -0.039 0.000 0.783 90 L N -2.723 118.479 121.223 -0.035 0.000 2.612 90 L HA 0.234 4.574 4.340 -0.000 0.000 0.230 90 L C 0.934 177.820 176.870 0.027 0.000 1.140 90 L CA -0.391 54.455 54.840 0.011 0.000 0.896 90 L CB -0.492 41.595 42.059 0.047 0.000 1.065 90 L HN -0.074 nan 8.230 nan 0.000 0.447 91 A N -0.252 122.524 122.820 -0.074 0.000 2.413 91 A HA 0.606 4.926 4.320 -0.000 0.000 0.307 91 A C 0.142 177.662 177.584 -0.107 0.000 1.087 91 A CA -0.507 51.465 52.037 -0.109 0.000 0.750 91 A CB 1.560 20.270 19.000 -0.483 0.000 1.296 91 A HN 0.206 nan 8.150 nan 0.000 0.423 92 E N 0.839 121.009 120.200 -0.049 0.000 2.419 92 E HA 0.240 4.590 4.350 -0.000 0.000 0.197 92 E C 0.007 176.594 176.600 -0.021 0.000 0.920 92 E CA -0.450 55.931 56.400 -0.033 0.000 1.085 92 E CB -0.334 29.365 29.700 -0.003 0.000 1.084 92 E HN 0.604 nan 8.360 nan 0.000 0.490 93 L N 1.363 122.597 121.223 0.019 0.000 2.594 93 L HA -0.103 4.237 4.340 -0.000 0.000 0.323 93 L C 0.195 177.111 176.870 0.076 0.000 1.306 93 L CA 0.651 55.526 54.840 0.058 0.000 0.841 93 L CB -0.174 41.945 42.059 0.100 0.000 1.055 93 L HN 0.381 nan 8.230 nan 0.000 0.565 94 A N -0.122 122.783 122.820 0.142 0.000 2.452 94 A HA 0.567 4.887 4.320 -0.000 0.000 0.294 94 A C -0.348 177.380 177.584 0.241 0.000 1.010 94 A CA -0.227 51.970 52.037 0.267 0.000 0.613 94 A CB 0.280 19.341 19.000 0.101 0.000 1.363 94 A HN 1.089 nan 8.150 nan 0.000 0.463 95 T N -1.584 113.103 114.554 0.223 0.000 0.541 95 T HA 0.240 4.589 4.350 -0.000 0.000 0.774 95 T C 1.378 176.201 174.700 0.205 0.000 0.992 95 T CA 1.811 63.978 62.100 0.112 0.000 4.077 95 T CB -1.878 66.992 68.868 0.004 0.000 2.303 95 T HN 3.034 nan 8.240 nan 0.000 0.398 96 S N -0.050 115.746 115.700 0.159 0.000 2.062 96 S HA -0.497 3.973 4.470 -0.000 0.000 0.214 96 S C 1.240 175.951 174.600 0.184 0.000 1.117 96 S CA 2.355 60.639 58.200 0.140 0.000 1.732 96 S CB -1.811 61.447 63.200 0.096 0.000 2.356 96 S HN 1.696 nan 8.310 nan 0.000 0.584 97 Q N 0.426 120.367 119.800 0.235 0.000 2.329 97 Q HA 0.404 4.744 4.340 -0.000 0.000 0.208 97 Q C -0.604 175.498 176.000 0.171 0.000 0.934 97 Q CA -0.162 55.754 55.803 0.187 0.000 0.951 97 Q CB -0.068 28.770 28.738 0.167 0.000 1.017 97 Q HN 0.672 nan 8.270 nan 0.000 0.490 98 F N -0.214 119.804 119.950 0.114 0.000 2.507 98 F HA 0.286 4.813 4.527 -0.000 0.000 0.327 98 F C 0.480 176.347 175.800 0.111 0.000 1.068 98 F CA -1.076 57.009 58.000 0.141 0.000 0.965 98 F CB 1.407 40.455 39.000 0.080 0.000 1.192 98 F HN -0.037 nan 8.300 nan 0.000 0.476 99 D N 0.475 121.035 120.400 0.266 0.000 2.369 99 D HA 0.079 4.719 4.640 -0.000 0.000 0.241 99 D C 0.163 176.564 176.300 0.169 0.000 1.271 99 D CA 0.365 54.467 54.000 0.170 0.000 0.942 99 D CB 0.709 41.586 40.800 0.128 0.000 1.129 99 D HN 0.485 nan 8.370 nan 0.000 0.476 100 D N -1.170 119.296 120.400 0.110 0.000 2.350 100 D HA 0.044 4.684 4.640 -0.000 0.000 0.213 100 D C 0.564 176.912 176.300 0.080 0.000 1.031 100 D CA 0.550 54.603 54.000 0.088 0.000 0.861 100 D CB 0.358 41.197 40.800 0.065 0.000 0.926 100 D HN 0.191 nan 8.370 nan 0.000 0.520 101 T N -0.975 113.632 114.554 0.087 0.000 3.092 101 T HA 0.386 4.736 4.350 -0.000 0.000 0.258 101 T C 1.341 176.090 174.700 0.083 0.000 1.031 101 T CA 0.149 62.290 62.100 0.068 0.000 0.925 101 T CB 0.788 69.686 68.868 0.051 0.000 1.036 101 T HN 0.220 nan 8.240 nan 0.000 0.544 102 G N 2.130 111.019 108.800 0.148 0.000 2.142 102 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.225 102 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.225 102 G C -0.253 174.829 174.900 0.304 0.000 1.015 102 G CA -0.431 44.803 45.100 0.223 0.000 0.716 102 G HN 0.571 nan 8.290 nan 0.000 0.508 103 N N -0.901 117.956 118.700 0.262 0.000 2.592 103 N HA 0.898 5.638 4.740 -0.000 0.000 0.292 103 N C -0.515 175.106 175.510 0.185 0.000 1.260 103 N CA -0.531 52.644 53.050 0.207 0.000 0.910 103 N CB 1.322 39.840 38.487 0.052 0.000 1.257 103 N HN 0.641 nan 8.380 nan 0.000 0.569 104 F N -2.326 117.490 119.950 -0.223 0.000 2.690 104 F HA 0.519 5.046 4.527 -0.000 0.000 0.311 104 F C -1.357 174.349 175.800 -0.156 0.000 1.111 104 F CA -0.941 56.814 58.000 -0.407 0.000 1.003 104 F CB 1.238 39.526 39.000 -1.186 0.000 1.283 104 F HN 0.287 nan 8.300 nan 0.000 0.442 105 S N 3.217 118.824 115.700 -0.155 0.000 2.500 105 S HA 0.886 5.356 4.470 -0.000 0.000 0.301 105 S C -1.236 173.389 174.600 0.042 0.000 1.092 105 S CA -0.528 57.560 58.200 -0.187 0.000 1.030 105 S CB 0.990 64.095 63.200 -0.157 0.000 1.031 105 S HN 0.962 nan 8.310 nan 0.000 0.483 106 F N 1.553 121.462 119.950 -0.068 0.000 2.643 106 F HA 0.970 5.497 4.527 -0.000 0.000 0.314 106 F C 0.156 175.969 175.800 0.022 0.000 1.096 106 F CA -0.166 57.846 58.000 0.020 0.000 0.953 106 F CB 0.949 40.004 39.000 0.093 0.000 1.345 106 F HN 1.024 nan 8.300 nan 0.000 0.468 129 D N 3.974 124.329 120.400 -0.074 0.000 2.217 129 D HA 0.640 5.280 4.640 -0.000 0.000 0.248 129 D C -0.815 175.367 176.300 -0.197 0.000 1.008 129 D CA -0.216 53.720 54.000 -0.107 0.000 0.914 129 D CB 3.032 43.834 40.800 0.003 0.000 1.182 129 D HN 0.244 nan 8.370 nan 0.000 0.451 130 V N 1.723 121.391 119.914 -0.409 0.000 2.509 130 V HA 0.233 4.353 4.120 -0.000 0.000 0.289 130 V C -0.328 175.398 176.094 -0.614 0.000 1.026 130 V CA -0.592 61.400 62.300 -0.514 0.000 0.872 130 V CB 1.850 33.270 31.823 -0.672 0.000 1.017 130 V HN 0.571 nan 8.190 nan 0.000 0.436 131 T N 3.322 117.639 114.554 -0.395 0.000 2.895 131 T HA 0.749 5.099 4.350 -0.000 0.000 0.283 131 T C -0.422 174.062 174.700 -0.359 0.000 1.014 131 T CA -0.725 61.143 62.100 -0.386 0.000 1.037 131 T CB 2.240 70.949 68.868 -0.265 0.000 1.006 131 T HN 0.281 nan 8.240 nan 0.000 0.468 132 V N 2.735 122.361 119.914 -0.480 0.000 2.407 132 V HA 0.394 4.514 4.120 -0.000 0.000 0.291 132 V C -0.062 175.921 176.094 -0.185 0.000 1.018 132 V CA -0.961 61.142 62.300 -0.328 0.000 0.842 132 V CB 1.322 32.876 31.823 -0.448 0.000 0.996 132 V HN 0.933 nan 8.190 nan 0.000 0.426 133 N N 4.911 123.552 118.700 -0.099 0.000 2.422 133 N HA 0.631 5.371 4.740 -0.000 0.000 0.266 133 N C -1.233 174.247 175.510 -0.050 0.000 1.007 133 N CA -0.527 52.477 53.050 -0.075 0.000 0.941 133 N CB 0.910 39.339 38.487 -0.097 0.000 1.115 133 N HN 0.575 nan 8.380 nan 0.000 0.492 134 L N 3.354 124.561 121.223 -0.027 0.000 2.346 134 L HA 0.746 5.086 4.340 -0.000 0.000 0.274 134 L C -0.414 176.358 176.870 -0.164 0.000 1.007 134 L CA -0.800 54.013 54.840 -0.046 0.000 0.818 134 L CB 1.862 43.975 42.059 0.090 0.000 1.284 134 L HN 0.277 nan 8.230 nan 0.000 0.424 135 V N 2.206 121.977 119.914 -0.238 0.000 3.279 135 V HA 0.515 4.635 4.120 -0.000 0.000 0.296 135 V C -1.446 174.504 176.094 -0.240 0.000 1.470 135 V CA -0.766 61.363 62.300 -0.285 0.000 1.065 135 V CB 2.923 34.421 31.823 -0.542 0.000 1.124 135 V HN 0.864 nan 8.190 nan 0.000 0.461 136 R N 2.444 122.826 120.500 -0.195 0.000 2.598 136 R HA 0.543 4.883 4.340 -0.000 0.000 0.279 136 R C -2.135 174.167 176.300 0.003 0.000 0.984 136 R CA -1.463 54.546 56.100 -0.152 0.000 0.999 136 R CB 0.358 30.492 30.300 -0.278 0.000 1.114 136 R HN 0.439 nan 8.270 nan 0.000 0.493 137 P HA -0.285 nan 4.420 nan 0.000 0.233 137 P C 0.860 178.235 177.300 0.126 0.000 1.146 137 P CA 2.293 65.431 63.100 0.064 0.000 0.931 137 P CB -0.090 31.634 31.700 0.040 0.000 0.777 138 G N -3.119 105.811 108.800 0.216 0.000 3.562 138 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.279 138 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.279 138 G C 0.702 175.719 174.900 0.195 0.000 1.314 138 G CA -0.269 44.926 45.100 0.159 0.000 1.189 138 G HN 0.193 nan 8.290 nan 0.000 0.562 139 Y N 1.045 121.382 120.300 0.062 0.000 2.314 139 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 139 Y C 2.664 178.577 175.900 0.022 0.000 1.129 139 Y CA 1.135 59.261 58.100 0.044 0.000 1.201 139 Y CB 0.020 38.494 38.460 0.024 0.000 0.999 139 Y HN 0.332 nan 8.280 nan 0.000 0.541 140 R N -0.292 120.236 120.500 0.047 0.000 2.170 140 R HA -0.164 4.176 4.340 -0.000 0.000 0.242 140 R C 1.776 178.010 176.300 -0.109 0.000 1.145 140 R CA 1.679 57.752 56.100 -0.044 0.000 0.984 140 R CB -0.585 29.717 30.300 0.003 0.000 0.869 140 R HN 0.292 nan 8.270 nan 0.000 0.455 141 V N 0.832 120.694 119.914 -0.087 0.000 2.546 141 V HA -0.249 3.871 4.120 -0.000 0.000 0.254 141 V C 2.203 178.216 176.094 -0.135 0.000 1.076 141 V CA 2.023 64.270 62.300 -0.088 0.000 1.087 141 V CB -0.515 31.273 31.823 -0.060 0.000 0.674 141 V HN 0.592 nan 8.190 nan 0.000 0.470 142 A N -1.882 120.791 122.820 -0.245 0.000 2.303 142 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 142 A C 1.970 179.377 177.584 -0.295 0.000 1.205 142 A CA 0.183 52.051 52.037 -0.283 0.000 0.875 142 A CB 0.065 18.832 19.000 -0.387 0.000 0.910 142 A HN 0.329 nan 8.150 nan 0.000 0.501 143 K N 0.340 120.569 120.400 -0.284 0.000 2.391 143 K HA 0.106 4.426 4.320 -0.000 0.000 0.197 143 K C 0.849 177.388 176.600 -0.101 0.000 1.087 143 K CA 0.102 56.275 56.287 -0.190 0.000 1.012 143 K CB 0.292 32.686 32.500 -0.177 0.000 0.925 143 K HN 0.755 nan 8.250 nan 0.000 0.547 144 R N 0.692 121.139 120.500 -0.090 0.000 2.783 144 R HA 0.166 4.506 4.340 -0.000 0.000 0.276 144 R C 0.189 176.459 176.300 -0.049 0.000 1.223 144 R CA -0.198 55.868 56.100 -0.056 0.000 1.173 144 R CB 0.285 30.556 30.300 -0.048 0.000 1.157 144 R HN -0.282 nan 8.270 nan 0.000 0.600 145 D N -0.107 120.271 120.400 -0.036 0.000 2.320 145 D HA 0.011 4.651 4.640 -0.000 0.000 0.228 145 D C -0.150 176.132 176.300 -0.030 0.000 0.978 145 D CA 1.067 55.048 54.000 -0.031 0.000 0.905 145 D CB 0.035 40.821 40.800 -0.024 0.000 1.051 145 D HN 0.365 nan 8.370 nan 0.000 0.471 146 K N 0.792 121.176 120.400 -0.027 0.000 2.326 146 K HA 0.451 4.771 4.320 -0.000 0.000 0.275 146 K C 0.578 177.161 176.600 -0.028 0.000 1.018 146 K CA 0.242 56.514 56.287 -0.024 0.000 0.962 146 K CB 0.939 33.427 32.500 -0.020 0.000 0.953 146 K HN 0.065 nan 8.250 nan 0.000 0.475 147 A N 1.394 124.199 122.820 -0.026 0.000 2.750 147 A HA -0.240 4.080 4.320 -0.000 0.000 0.298 147 A C 0.623 178.187 177.584 -0.034 0.000 1.500 147 A CA 1.097 53.118 52.037 -0.027 0.000 0.891 147 A CB -2.523 16.462 19.000 -0.024 0.000 0.972 147 A HN 0.876 nan 8.150 nan 0.000 0.531 148 S N -1.530 114.146 115.700 -0.040 0.000 2.560 148 S HA 0.455 4.925 4.470 -0.000 0.000 0.276 148 S C 0.141 174.711 174.600 -0.049 0.000 1.350 148 S CA 0.776 58.944 58.200 -0.053 0.000 1.024 148 S CB 0.861 64.025 63.200 -0.060 0.000 0.864 148 S HN 1.093 nan 8.310 nan 0.000 0.536 149 R N -0.086 120.378 120.500 -0.060 0.000 2.594 149 R HA 0.434 4.774 4.340 -0.000 0.000 0.265 149 R C -0.915 175.354 176.300 -0.051 0.000 1.070 149 R CA -0.154 55.918 56.100 -0.047 0.000 0.909 149 R CB 2.067 32.344 30.300 -0.038 0.000 1.243 149 R HN 0.809 nan 8.270 nan 0.000 0.455 150 S N 3.492 119.174 115.700 -0.031 0.000 2.562 150 S HA 0.275 4.745 4.470 -0.000 0.000 0.281 150 S C 0.354 174.959 174.600 0.009 0.000 1.333 150 S CA -0.521 57.669 58.200 -0.016 0.000 1.052 150 S CB 0.284 63.485 63.200 0.001 0.000 0.884 150 S HN 0.362 nan 8.310 nan 0.000 0.506 151 I N 5.797 126.393 120.570 0.043 0.000 2.556 151 I HA 0.237 4.407 4.170 -0.000 0.000 0.284 151 I C -1.895 174.283 176.117 0.101 0.000 1.114 151 I CA -2.427 58.934 61.300 0.102 0.000 1.418 151 I CB -0.091 38.032 38.000 0.205 0.000 1.394 151 I HN 0.455 nan 8.210 nan 0.000 0.552 152 P HA 0.066 nan 4.420 nan 0.000 0.268 152 P C 1.138 178.503 177.300 0.107 0.000 1.204 152 P CA -0.012 63.140 63.100 0.086 0.000 0.768 152 P CB 0.451 32.195 31.700 0.074 0.000 0.842 153 T N 0.825 115.424 114.554 0.076 0.000 2.721 153 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 153 T C 1.274 176.018 174.700 0.074 0.000 1.038 153 T CA 1.503 63.644 62.100 0.068 0.000 1.145 153 T CB -0.575 68.323 68.868 0.049 0.000 0.858 153 T HN 0.246 nan 8.240 nan 0.000 0.459 154 K N 0.450 120.901 120.400 0.085 0.000 2.148 154 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 154 K C 2.111 178.782 176.600 0.118 0.000 1.050 154 K CA 1.318 57.658 56.287 0.089 0.000 0.942 154 K CB -0.590 31.963 32.500 0.089 0.000 0.724 154 K HN 0.565 nan 8.250 nan 0.000 0.446 155 H N 0.485 119.580 119.070 0.042 0.000 2.539 155 H HA 0.201 4.757 4.556 -0.000 0.000 0.267 155 H C -0.059 175.299 175.328 0.049 0.000 0.982 155 H CA -0.121 55.955 56.048 0.046 0.000 1.146 155 H CB 0.271 30.062 29.762 0.049 0.000 1.382 155 H HN -0.100 nan 8.280 nan 0.000 0.577 156 R N 0.185 120.701 120.500 0.028 0.000 2.649 156 R HA 0.172 4.512 4.340 -0.000 0.000 0.270 156 R C -0.659 175.610 176.300 -0.051 0.000 1.105 156 R CA -0.877 55.224 56.100 0.002 0.000 1.193 156 R CB 0.569 30.895 30.300 0.044 0.000 1.120 156 R HN 0.147 nan 8.270 nan 0.000 0.561 157 L N 1.904 123.101 121.223 -0.042 0.000 2.282 157 L HA 0.307 4.647 4.340 -0.000 0.000 0.288 157 L C -0.667 176.208 176.870 0.008 0.000 1.033 157 L CA -0.282 54.535 54.840 -0.039 0.000 0.807 157 L CB 0.989 43.016 42.059 -0.055 0.000 1.209 157 L HN 0.438 nan 8.230 nan 0.000 0.423 158 N N 5.414 124.121 118.700 0.011 0.000 2.463 158 N HA 0.425 5.165 4.740 -0.000 0.000 0.270 158 N C -1.979 173.554 175.510 0.039 0.000 1.205 158 N CA -1.247 51.818 53.050 0.026 0.000 0.974 158 N CB 0.434 38.929 38.487 0.013 0.000 1.197 158 N HN 0.371 nan 8.380 nan 0.000 0.504 159 P HA -0.180 nan 4.420 nan 0.000 0.215 159 P C 0.593 177.843 177.300 -0.084 0.000 1.157 159 P CA 1.630 64.754 63.100 0.040 0.000 0.868 159 P CB 0.127 31.853 31.700 0.042 0.000 0.788 160 A N 0.257 123.033 122.820 -0.073 0.000 1.845 160 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 160 A C 1.982 179.526 177.584 -0.067 0.000 1.195 160 A CA 2.080 54.058 52.037 -0.098 0.000 0.616 160 A CB -1.603 17.362 19.000 -0.059 0.000 0.832 160 A HN 0.127 nan 8.150 nan 0.000 0.443 161 D N 0.128 120.516 120.400 -0.020 0.000 2.311 161 D HA -0.069 4.571 4.640 -0.000 0.000 0.212 161 D C 1.929 178.254 176.300 0.043 0.000 0.972 161 D CA 1.237 55.243 54.000 0.010 0.000 0.887 161 D CB -0.144 40.661 40.800 0.009 0.000 0.915 161 D HN 0.495 nan 8.370 nan 0.000 0.497 162 A N 0.598 123.439 122.820 0.034 0.000 1.850 162 A HA -0.033 4.287 4.320 -0.000 0.000 0.212 162 A C 2.529 180.153 177.584 0.066 0.000 1.208 162 A CA 0.456 52.565 52.037 0.120 0.000 0.609 162 A CB -0.663 18.457 19.000 0.200 0.000 0.860 162 A HN 0.094 nan 8.150 nan 0.000 0.448 163 V N 0.616 120.417 119.914 -0.188 0.000 2.317 163 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 163 V C 3.024 179.040 176.094 -0.129 0.000 1.065 163 V CA 2.229 64.333 62.300 -0.327 0.000 1.049 163 V CB -1.511 30.041 31.823 -0.451 0.000 0.651 163 V HN 0.620 nan 8.190 nan 0.000 0.450 164 A N -0.087 122.699 122.820 -0.056 0.000 1.841 164 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 164 A C 2.108 179.721 177.584 0.048 0.000 1.199 164 A CA 2.237 54.271 52.037 -0.005 0.000 0.621 164 A CB -0.889 18.127 19.000 0.027 0.000 0.835 164 A HN 0.519 nan 8.150 nan 0.000 0.445 165 F N 0.892 120.833 119.950 -0.015 0.000 2.063 165 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 165 F C 2.023 177.841 175.800 0.031 0.000 1.109 165 F CA 2.115 60.126 58.000 0.017 0.000 1.212 165 F CB -0.411 38.609 39.000 0.034 0.000 0.973 165 F HN 0.228 nan 8.300 nan 0.000 0.480 166 I N -0.015 120.466 120.570 -0.148 0.000 2.193 166 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 166 I C 2.478 178.483 176.117 -0.187 0.000 1.084 166 I CA 1.710 62.866 61.300 -0.239 0.000 1.365 166 I CB -0.894 37.095 38.000 -0.018 0.000 1.064 166 I HN 0.224 nan 8.210 nan 0.000 0.410 167 E N 0.843 120.967 120.200 -0.127 0.000 2.147 167 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 167 E C 1.741 178.281 176.600 -0.100 0.000 1.005 167 E CA 1.507 57.842 56.400 -0.107 0.000 0.810 167 E CB -0.040 29.596 29.700 -0.106 0.000 0.736 167 E HN 0.291 nan 8.360 nan 0.000 0.460 168 S N -0.258 115.370 115.700 -0.121 0.000 2.942 168 S HA 0.026 4.496 4.470 -0.000 0.000 0.244 168 S C -0.565 173.965 174.600 -0.116 0.000 1.011 168 S CA 0.257 58.394 58.200 -0.105 0.000 1.102 168 S CB -0.153 63.001 63.200 -0.077 0.000 0.812 168 S HN 0.158 nan 8.310 nan 0.000 0.486 169 T N 2.168 116.678 114.554 -0.074 0.000 3.751 169 T HA 0.247 4.597 4.350 -0.000 0.000 0.240 169 T C -1.491 173.409 174.700 0.333 0.000 1.004 169 T CA -0.451 61.704 62.100 0.092 0.000 1.645 169 T CB -0.231 68.546 68.868 -0.153 0.000 0.763 169 T HN 0.305 nan 8.240 nan 0.000 0.625 170 Y N 0.860 121.101 120.300 -0.099 0.000 3.535 170 Y HA -0.142 4.408 4.550 -0.000 0.000 0.220 170 Y C 0.385 176.239 175.900 -0.077 0.000 1.477 170 Y CA 0.549 58.604 58.100 -0.076 0.000 1.658 170 Y CB -2.215 36.207 38.460 -0.064 0.000 1.552 170 Y HN 0.910 nan 8.280 nan 0.000 0.596 171 D N -3.414 116.993 120.400 0.011 0.000 3.242 171 D HA 0.634 5.274 4.640 -0.000 0.000 0.357 171 D C -1.527 174.743 176.300 -0.050 0.000 1.486 171 D CA -0.457 53.530 54.000 -0.022 0.000 0.817 171 D CB 0.806 41.591 40.800 -0.026 0.000 1.424 171 D HN 0.023 nan 8.370 nan 0.000 0.502 172 V N 0.397 120.278 119.914 -0.056 0.000 2.971 172 V HA 0.442 4.562 4.120 -0.000 0.000 0.309 172 V C 0.659 176.710 176.094 -0.070 0.000 1.130 172 V CA -0.412 61.851 62.300 -0.062 0.000 0.964 172 V CB 1.462 33.254 31.823 -0.052 0.000 1.029 172 V HN 0.850 nan 8.190 nan 0.000 0.427 173 E N 2.576 122.726 120.200 -0.083 0.000 4.456 173 E HA 0.045 4.395 4.350 -0.000 0.000 0.581 173 E C 0.490 177.054 176.600 -0.061 0.000 0.549 173 E CA -0.240 56.100 56.400 -0.101 0.000 3.939 173 E CB -0.277 29.345 29.700 -0.131 0.000 2.250 173 E HN 0.272 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.877 119.914 -0.061 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 174 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556