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 3at1_1_D DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.911 174.900 0.018 0.000 0.946 8 G CA 0.000 45.109 45.100 0.015 0.000 0.502 9 V N 1.915 121.840 119.914 0.017 0.000 2.266 9 V HA 0.565 4.685 4.120 -0.000 0.000 0.271 9 V C 0.402 176.508 176.094 0.020 0.000 1.032 9 V CA 0.295 62.605 62.300 0.017 0.000 0.806 9 V CB 0.464 32.294 31.823 0.013 0.000 1.052 9 V HN 0.987 nan 8.190 nan 0.000 0.449 10 E N 3.720 123.938 120.200 0.030 0.000 3.151 10 E HA 0.176 4.526 4.350 -0.000 0.000 0.246 10 E C 0.829 177.467 176.600 0.063 0.000 1.150 10 E CA 0.565 56.989 56.400 0.040 0.000 1.806 10 E CB 0.413 30.139 29.700 0.043 0.000 2.295 10 E HN 0.515 nan 8.360 nan 0.000 1.000 11 A N 3.749 126.633 122.820 0.106 0.000 2.797 11 A HA 0.548 4.868 4.320 -0.000 0.000 0.296 11 A C 0.676 178.332 177.584 0.119 0.000 1.580 11 A CA -0.432 51.744 52.037 0.232 0.000 1.277 11 A CB -1.316 17.864 19.000 0.301 0.000 1.101 11 A HN 0.415 nan 8.150 nan 0.000 0.562 12 I N -1.367 119.143 120.570 -0.100 0.000 2.648 12 I HA 0.483 4.653 4.170 -0.000 0.000 0.304 12 I C 0.738 176.369 176.117 -0.811 0.000 1.009 12 I CA -1.015 60.082 61.300 -0.337 0.000 1.114 12 I CB 1.923 39.815 38.000 -0.181 0.000 1.293 12 I HN 0.352 nan 8.210 nan 0.000 0.449 13 K N 2.849 122.694 120.400 -0.926 0.000 2.400 13 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 13 K C 0.180 176.594 176.600 -0.311 0.000 1.033 13 K CA 0.383 56.153 56.287 -0.863 0.000 1.021 13 K CB 0.395 32.585 32.500 -0.517 0.000 0.808 13 K HN 0.830 nan 8.250 nan 0.000 0.505 14 R N -1.875 118.495 120.500 -0.216 0.000 2.728 14 R HA 0.339 4.679 4.340 -0.000 0.000 0.259 14 R C -1.166 175.050 176.300 -0.141 0.000 1.057 14 R CA 0.133 56.193 56.100 -0.067 0.000 0.908 14 R CB 1.133 31.443 30.300 0.016 0.000 1.259 14 R HN 0.197 nan 8.270 nan 0.000 0.472 15 G N 0.656 109.351 108.800 -0.176 0.000 2.270 15 G HA2 0.075 4.035 3.960 -0.000 0.000 0.268 15 G HA3 0.075 4.035 3.960 -0.000 0.000 0.268 15 G C -1.473 173.281 174.900 -0.243 0.000 1.312 15 G CA -0.380 44.479 45.100 -0.401 0.000 1.050 15 G HN 0.607 nan 8.290 nan 0.000 0.474 16 T N -0.370 114.054 114.554 -0.217 0.000 2.887 16 T HA 0.676 5.026 4.350 -0.000 0.000 0.288 16 T C -0.767 173.889 174.700 -0.074 0.000 1.021 16 T CA -0.405 61.633 62.100 -0.104 0.000 1.000 16 T CB 2.030 70.836 68.868 -0.103 0.000 1.034 16 T HN 1.115 nan 8.240 nan 0.000 0.467 17 V N 3.399 123.292 119.914 -0.036 0.000 2.447 17 V HA 0.422 4.542 4.120 -0.000 0.000 0.292 17 V C -0.636 175.453 176.094 -0.008 0.000 1.021 17 V CA -0.737 61.551 62.300 -0.020 0.000 0.850 17 V CB 1.387 33.206 31.823 -0.006 0.000 1.005 17 V HN 0.792 nan 8.190 nan 0.000 0.426 18 I N 4.224 124.788 120.570 -0.010 0.000 2.281 18 I HA 0.316 4.486 4.170 -0.000 0.000 0.293 18 I C 0.140 176.270 176.117 0.022 0.000 1.085 18 I CA 0.192 61.489 61.300 -0.005 0.000 1.257 18 I CB 0.701 38.687 38.000 -0.023 0.000 1.430 18 I HN 0.547 nan 8.210 nan 0.000 0.489 19 D N 4.268 124.693 120.400 0.042 0.000 2.332 19 D HA 0.213 4.853 4.640 -0.000 0.000 0.252 19 D C 0.604 176.994 176.300 0.150 0.000 1.050 19 D CA 0.235 54.282 54.000 0.079 0.000 0.970 19 D CB 0.597 41.446 40.800 0.081 0.000 1.141 19 D HN 0.493 nan 8.370 nan 0.000 0.485 20 H N 0.627 119.703 119.070 0.010 0.000 2.976 20 H HA -0.147 4.409 4.556 -0.000 0.000 0.273 20 H C -0.863 174.477 175.328 0.019 0.000 1.259 20 H CA 0.172 56.228 56.048 0.013 0.000 1.122 20 H CB -1.814 27.954 29.762 0.011 0.000 1.298 20 H HN 0.377 nan 8.280 nan 0.000 0.379 21 I N 2.683 123.343 120.570 0.149 0.000 2.379 21 I HA 0.069 4.239 4.170 -0.000 0.000 0.290 21 I C -0.766 175.415 176.117 0.108 0.000 1.063 21 I CA -1.435 59.925 61.300 0.101 0.000 1.351 21 I CB 0.978 39.020 38.000 0.071 0.000 1.410 21 I HN 0.006 nan 8.210 nan 0.000 0.505 22 P HA -0.219 nan 4.420 nan 0.000 0.228 22 P C 0.259 177.605 177.300 0.077 0.000 1.143 22 P CA 0.882 64.041 63.100 0.099 0.000 0.771 22 P CB -0.153 31.602 31.700 0.092 0.000 0.764 23 A N -1.256 121.607 122.820 0.071 0.000 2.435 23 A HA -0.125 4.195 4.320 -0.000 0.000 0.686 23 A C 0.821 178.443 177.584 0.063 0.000 0.138 23 A CA 0.278 52.350 52.037 0.058 0.000 0.024 23 A CB -1.547 17.480 19.000 0.045 0.000 3.974 23 A HN 0.178 nan 8.150 nan 0.000 0.548 24 Q N -1.244 118.594 119.800 0.063 0.000 2.264 24 Q HA -0.284 4.056 4.340 -0.000 0.000 0.207 24 Q C 1.080 177.137 176.000 0.095 0.000 0.702 24 Q CA 2.196 58.045 55.803 0.077 0.000 1.411 24 Q CB -1.463 27.312 28.738 0.063 0.000 1.717 24 Q HN 1.234 nan 8.270 nan 0.000 0.683 25 I N -2.012 118.612 120.570 0.090 0.000 3.081 25 I HA 0.050 4.220 4.170 -0.000 0.000 0.274 25 I C 2.341 178.502 176.117 0.073 0.000 1.178 25 I CA 1.323 62.670 61.300 0.080 0.000 1.460 25 I CB -1.328 36.729 38.000 0.094 0.000 1.137 25 I HN 0.188 nan 8.210 nan 0.000 0.443 26 G N 1.157 110.011 108.800 0.091 0.000 2.469 26 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 26 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 26 G C 1.652 176.625 174.900 0.121 0.000 1.136 26 G CA 0.592 45.746 45.100 0.091 0.000 0.759 26 G HN 0.284 nan 8.290 nan 0.000 0.562 27 F N 1.568 121.518 119.950 0.000 0.000 2.186 27 F HA 0.071 4.598 4.527 -0.000 0.000 0.299 27 F C 2.521 178.308 175.800 -0.022 0.000 1.090 27 F CA 1.603 59.599 58.000 -0.008 0.000 1.307 27 F CB -0.230 38.764 39.000 -0.010 0.000 1.019 27 F HN 0.187 nan 8.300 nan 0.000 0.489 28 K N 0.339 120.675 120.400 -0.107 0.000 2.057 28 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 28 K C 2.105 178.558 176.600 -0.245 0.000 1.049 28 K CA 1.855 58.008 56.287 -0.223 0.000 0.931 28 K CB -0.373 32.049 32.500 -0.130 0.000 0.714 28 K HN 0.387 nan 8.250 nan 0.000 0.440 29 L N 0.663 121.829 121.223 -0.095 0.000 2.027 29 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 29 L C 2.356 179.271 176.870 0.076 0.000 1.074 29 L CA 1.039 55.929 54.840 0.084 0.000 0.745 29 L CB -0.399 41.704 42.059 0.073 0.000 0.898 29 L HN 0.202 nan 8.230 nan 0.000 0.433 30 L N -1.155 120.036 121.223 -0.053 0.000 2.131 30 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 30 L C 2.626 179.393 176.870 -0.173 0.000 1.092 30 L CA 0.866 55.662 54.840 -0.073 0.000 0.759 30 L CB -0.503 41.522 42.059 -0.057 0.000 0.903 30 L HN 0.147 nan 8.230 nan 0.000 0.435 31 S N -0.115 115.373 115.700 -0.352 0.000 2.335 31 S HA -0.063 4.407 4.470 -0.000 0.000 0.217 31 S C 1.948 176.380 174.600 -0.279 0.000 1.032 31 S CA 1.086 59.059 58.200 -0.377 0.000 0.985 31 S CB -0.259 62.629 63.200 -0.520 0.000 0.896 31 S HN 0.244 nan 8.310 nan 0.000 0.445 32 L N -0.214 120.799 121.223 -0.349 0.000 2.005 32 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 32 L C 1.865 178.438 176.870 -0.496 0.000 1.072 32 L CA 1.362 55.892 54.840 -0.516 0.000 0.744 32 L CB -0.459 41.077 42.059 -0.872 0.000 0.895 32 L HN 0.264 nan 8.230 nan 0.000 0.433 33 F N -0.188 119.695 119.950 -0.112 0.000 2.811 33 F HA 0.043 4.570 4.527 -0.000 0.000 0.301 33 F C 0.830 176.598 175.800 -0.053 0.000 1.151 33 F CA -0.002 57.963 58.000 -0.059 0.000 1.412 33 F CB -0.402 38.570 39.000 -0.047 0.000 1.113 33 F HN -0.065 nan 8.300 nan 0.000 0.579 34 K N 0.253 120.664 120.400 0.019 0.000 3.150 34 K HA -0.218 4.102 4.320 -0.000 0.000 0.267 34 K C 0.798 177.411 176.600 0.023 0.000 1.028 34 K CA -0.014 56.270 56.287 -0.005 0.000 0.753 34 K CB -1.863 30.629 32.500 -0.013 0.000 1.288 34 K HN 0.374 nan 8.250 nan 0.000 0.473 35 L N -0.279 120.964 121.223 0.034 0.000 2.131 35 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 35 L C 2.662 179.537 176.870 0.008 0.000 1.092 35 L CA 2.158 57.014 54.840 0.026 0.000 0.759 35 L CB -0.829 41.245 42.059 0.024 0.000 0.903 35 L HN 0.620 nan 8.230 nan 0.000 0.435 36 T N -3.450 111.106 114.554 0.005 0.000 3.023 36 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 36 T C 0.807 175.510 174.700 0.005 0.000 1.093 36 T CA 0.134 62.239 62.100 0.008 0.000 1.129 36 T CB -0.308 68.570 68.868 0.016 0.000 0.899 36 T HN 0.293 nan 8.240 nan 0.000 0.491 37 E N 1.940 122.142 120.200 0.002 0.000 1.944 37 E HA 0.441 4.791 4.350 -0.000 0.000 0.272 37 E C -0.445 176.156 176.600 0.002 0.000 1.195 37 E CA -0.214 56.187 56.400 0.002 0.000 0.926 37 E CB 0.332 30.032 29.700 0.001 0.000 1.051 37 E HN 0.301 nan 8.360 nan 0.000 0.404 38 T N 1.812 116.366 114.554 0.001 0.000 3.033 38 T HA 0.071 4.421 4.350 -0.000 0.000 0.362 38 T C -1.625 173.072 174.700 -0.004 0.000 1.723 38 T CA -0.798 61.300 62.100 -0.003 0.000 1.110 38 T CB 1.199 70.061 68.868 -0.009 0.000 1.515 38 T HN 0.284 nan 8.240 nan 0.000 0.484 39 D N 1.985 122.382 120.400 -0.005 0.000 3.123 39 D HA 0.411 5.051 4.640 -0.000 0.000 0.305 39 D C -0.309 175.986 176.300 -0.009 0.000 1.373 39 D CA -0.124 53.873 54.000 -0.004 0.000 0.889 39 D CB 0.545 41.344 40.800 -0.001 0.000 1.070 39 D HN 0.249 nan 8.370 nan 0.000 0.494 40 Q N 0.384 120.175 119.800 -0.016 0.000 2.297 40 Q HA 0.421 4.761 4.340 -0.000 0.000 0.268 40 Q C -0.761 175.223 176.000 -0.027 0.000 1.045 40 Q CA -0.942 54.845 55.803 -0.027 0.000 0.861 40 Q CB 1.203 29.917 28.738 -0.040 0.000 1.344 40 Q HN 0.097 nan 8.270 nan 0.000 0.452 41 R N 2.615 123.095 120.500 -0.033 0.000 2.370 41 R HA 0.384 4.724 4.340 -0.000 0.000 0.309 41 R C -0.863 175.416 176.300 -0.036 0.000 1.059 41 R CA 0.213 56.296 56.100 -0.029 0.000 0.981 41 R CB 0.023 30.306 30.300 -0.029 0.000 0.972 41 R HN 0.633 nan 8.270 nan 0.000 0.437 42 I N 3.926 124.483 120.570 -0.022 0.000 2.465 42 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 42 I C -0.530 175.583 176.117 -0.008 0.000 1.014 42 I CA -1.017 60.272 61.300 -0.019 0.000 1.093 42 I CB 2.300 40.295 38.000 -0.009 0.000 1.267 42 I HN 0.621 nan 8.210 nan 0.000 0.431 43 T N 4.378 118.928 114.554 -0.007 0.000 2.815 43 T HA 0.702 5.051 4.350 -0.000 0.000 0.289 43 T C -0.473 174.232 174.700 0.009 0.000 1.000 43 T CA -0.512 61.589 62.100 0.002 0.000 0.958 43 T CB 1.203 70.071 68.868 0.000 0.000 0.944 43 T HN 0.319 nan 8.240 nan 0.000 0.442 44 I N 2.139 122.720 120.570 0.018 0.000 2.412 44 I HA 0.677 4.847 4.170 -0.000 0.000 0.296 44 I C 0.662 176.792 176.117 0.023 0.000 0.987 44 I CA -0.921 60.396 61.300 0.028 0.000 1.180 44 I CB 1.910 39.939 38.000 0.049 0.000 1.340 44 I HN 0.861 nan 8.210 nan 0.000 0.455 45 G N 6.825 115.640 108.800 0.024 0.000 2.557 45 G HA2 0.725 4.685 3.960 -0.000 0.000 0.310 45 G HA3 0.725 4.685 3.960 -0.000 0.000 0.310 45 G C -1.064 173.850 174.900 0.024 0.000 1.328 45 G CA -0.403 44.708 45.100 0.019 0.000 0.945 45 G HN 0.405 nan 8.290 nan 0.000 0.494 46 L N 2.067 123.300 121.223 0.017 0.000 2.365 46 L HA 0.454 4.794 4.340 -0.000 0.000 0.273 46 L C 0.011 176.888 176.870 0.011 0.000 1.000 46 L CA -1.129 53.723 54.840 0.020 0.000 0.819 46 L CB 1.965 44.032 42.059 0.014 0.000 1.284 46 L HN 0.529 nan 8.230 nan 0.000 0.418 47 N N 1.792 120.502 118.700 0.016 0.000 2.754 47 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 47 N C -0.537 174.977 175.510 0.007 0.000 1.093 47 N CA 0.648 53.705 53.050 0.012 0.000 0.699 47 N CB -1.053 37.437 38.487 0.004 0.000 1.016 47 N HN 0.492 nan 8.380 nan 0.000 0.552 48 L N 0.887 122.116 121.223 0.010 0.000 2.461 48 L HA 0.051 4.391 4.340 -0.000 0.000 0.272 48 L C -0.268 176.603 176.870 0.001 0.000 1.197 48 L CA -1.138 53.705 54.840 0.006 0.000 0.836 48 L CB 0.146 42.210 42.059 0.007 0.000 1.105 48 L HN -0.007 nan 8.230 nan 0.000 0.477 49 P HA -0.360 nan 4.420 nan 0.000 0.219 49 P C 0.960 178.254 177.300 -0.010 0.000 1.159 49 P CA 1.877 64.974 63.100 -0.005 0.000 0.944 49 P CB 0.013 31.709 31.700 -0.006 0.000 0.792 50 S N -1.799 113.891 115.700 -0.016 0.000 3.364 50 S HA -0.234 4.236 4.470 -0.000 0.000 0.361 50 S C 1.553 176.133 174.600 -0.034 0.000 1.107 50 S CA 0.883 59.065 58.200 -0.030 0.000 1.029 50 S CB -1.954 61.231 63.200 -0.026 0.000 0.912 50 S HN 0.625 nan 8.310 nan 0.000 0.513 51 G N 0.960 109.746 108.800 -0.024 0.000 2.503 51 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.221 51 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.221 51 G C 0.895 175.777 174.900 -0.031 0.000 1.131 51 G CA 1.395 46.482 45.100 -0.021 0.000 0.756 51 G HN 0.946 nan 8.290 nan 0.000 0.572 52 E N -0.756 119.419 120.200 -0.042 0.000 2.147 52 E HA -0.111 4.238 4.350 -0.000 0.000 0.199 52 E C 1.303 177.854 176.600 -0.082 0.000 1.005 52 E CA 1.032 57.398 56.400 -0.056 0.000 0.810 52 E CB -0.090 29.571 29.700 -0.065 0.000 0.736 52 E HN 0.339 nan 8.360 nan 0.000 0.460 53 M N 0.146 119.685 119.600 -0.103 0.000 3.269 53 M HA 0.330 4.810 4.480 -0.000 0.000 0.340 53 M C 0.483 176.751 176.300 -0.054 0.000 1.662 53 M CA 0.306 55.539 55.300 -0.112 0.000 0.547 53 M CB 0.622 33.049 32.600 -0.290 0.000 1.449 53 M HN 0.335 nan 8.290 nan 0.000 0.459 54 G N 2.266 111.051 108.800 -0.026 0.000 4.610 54 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.323 54 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.323 54 G C 0.296 175.194 174.900 -0.003 0.000 1.377 54 G CA 0.461 45.557 45.100 -0.005 0.000 1.023 54 G HN 0.564 nan 8.290 nan 0.000 0.755 55 R N 0.709 121.212 120.500 0.005 0.000 2.678 55 R HA 0.474 4.814 4.340 -0.000 0.000 0.267 55 R C -0.370 175.944 176.300 0.023 0.000 1.173 55 R CA 0.069 56.174 56.100 0.009 0.000 1.061 55 R CB 0.912 31.220 30.300 0.013 0.000 1.262 55 R HN 0.943 nan 8.270 nan 0.000 0.427 56 K N 1.887 122.300 120.400 0.021 0.000 2.208 56 K HA 0.588 4.908 4.320 -0.000 0.000 0.241 56 K C -1.080 175.544 176.600 0.040 0.000 1.087 56 K CA -0.947 55.365 56.287 0.041 0.000 0.883 56 K CB 1.535 34.058 32.500 0.039 0.000 1.360 56 K HN 0.242 nan 8.250 nan 0.000 0.496 57 D N -0.215 120.216 120.400 0.053 0.000 2.493 57 D HA 0.540 5.180 4.640 -0.000 0.000 0.239 57 D C -1.235 175.094 176.300 0.049 0.000 1.049 57 D CA -0.521 53.508 54.000 0.049 0.000 1.008 57 D CB 2.148 42.985 40.800 0.061 0.000 1.398 57 D HN 0.479 nan 8.370 nan 0.000 0.513 58 L N 0.699 121.946 121.223 0.040 0.000 2.526 58 L HA 0.530 4.870 4.340 -0.000 0.000 0.263 58 L C -1.724 175.162 176.870 0.027 0.000 0.943 58 L CA -0.435 54.426 54.840 0.034 0.000 0.859 58 L CB 1.513 43.588 42.059 0.027 0.000 1.313 58 L HN 0.336 nan 8.230 nan 0.000 0.406 59 I N 4.234 124.815 120.570 0.018 0.000 2.465 59 I HA 0.448 4.617 4.170 -0.000 0.000 0.291 59 I C -0.852 175.261 176.117 -0.007 0.000 1.014 59 I CA -0.706 60.600 61.300 0.010 0.000 1.093 59 I CB 2.086 40.092 38.000 0.010 0.000 1.267 59 I HN 0.484 nan 8.210 nan 0.000 0.431 60 K N 7.090 127.482 120.400 -0.014 0.000 2.502 60 K HA 0.635 4.955 4.320 -0.000 0.000 0.254 60 K C -1.430 175.139 176.600 -0.052 0.000 0.947 60 K CA -0.635 55.631 56.287 -0.034 0.000 0.834 60 K CB 2.131 34.613 32.500 -0.029 0.000 1.112 60 K HN 0.349 nan 8.250 nan 0.000 0.427 61 I N 0.955 121.475 120.570 -0.082 0.000 2.406 61 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 61 I C 0.224 176.247 176.117 -0.157 0.000 0.999 61 I CA -0.738 60.501 61.300 -0.103 0.000 1.124 61 I CB 1.541 39.474 38.000 -0.112 0.000 1.289 61 I HN 0.545 nan 8.210 nan 0.000 0.441 62 E N 5.394 125.509 120.200 -0.142 0.000 2.366 62 E HA 0.153 4.503 4.350 -0.000 0.000 0.266 62 E C 0.001 176.467 176.600 -0.223 0.000 1.051 62 E CA -0.206 56.092 56.400 -0.169 0.000 0.884 62 E CB 0.432 30.064 29.700 -0.114 0.000 1.006 62 E HN 0.669 nan 8.360 nan 0.000 0.417 63 N N 1.589 120.119 118.700 -0.282 0.000 2.681 63 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 63 N C -1.174 174.060 175.510 -0.461 0.000 1.133 63 N CA 1.505 54.384 53.050 -0.286 0.000 0.732 63 N CB -1.451 36.979 38.487 -0.095 0.000 1.107 63 N HN 0.416 nan 8.380 nan 0.000 0.559 64 T N 0.522 114.642 114.554 -0.723 0.000 2.881 64 T HA 0.646 4.996 4.350 -0.000 0.000 0.290 64 T C -0.561 173.620 174.700 -0.865 0.000 1.000 64 T CA -0.451 61.295 62.100 -0.590 0.000 0.978 64 T CB 1.024 69.734 68.868 -0.263 0.000 0.997 64 T HN 0.061 nan 8.240 nan 0.000 0.443 65 F N 2.464 122.405 119.950 -0.014 0.000 2.499 65 F HA 0.522 5.048 4.527 -0.000 0.000 0.333 65 F C -0.522 175.269 175.800 -0.014 0.000 1.138 65 F CA -1.149 56.841 58.000 -0.016 0.000 0.945 65 F CB 0.943 39.935 39.000 -0.014 0.000 1.181 65 F HN 0.216 nan 8.300 nan 0.000 0.435 66 L N 2.925 124.195 121.223 0.078 0.000 2.313 66 L HA 0.368 4.708 4.340 -0.000 0.000 0.282 66 L C 0.334 177.241 176.870 0.062 0.000 1.092 66 L CA 0.394 55.260 54.840 0.043 0.000 0.831 66 L CB 0.850 42.903 42.059 -0.010 0.000 1.159 66 L HN 0.555 nan 8.230 nan 0.000 0.442 67 S N 1.918 117.653 115.700 0.058 0.000 2.617 67 S HA 0.326 4.795 4.470 -0.000 0.000 0.283 67 S C 0.776 175.390 174.600 0.023 0.000 1.189 67 S CA -0.645 57.582 58.200 0.045 0.000 1.036 67 S CB 1.448 64.676 63.200 0.045 0.000 1.014 67 S HN 0.722 nan 8.310 nan 0.000 0.522 68 E N 2.112 122.322 120.200 0.015 0.000 3.044 68 E HA -0.366 3.984 4.350 -0.000 0.000 0.196 68 E C 1.399 178.001 176.600 0.003 0.000 0.925 68 E CA 2.538 58.942 56.400 0.007 0.000 1.720 68 E CB -0.796 28.909 29.700 0.008 0.000 1.674 68 E HN 0.872 nan 8.360 nan 0.000 0.402 69 D N 0.552 120.960 120.400 0.013 0.000 2.172 69 D HA -0.262 4.378 4.640 -0.000 0.000 0.196 69 D C 1.817 178.128 176.300 0.018 0.000 0.999 69 D CA 2.102 56.114 54.000 0.021 0.000 0.856 69 D CB -0.523 40.297 40.800 0.033 0.000 0.934 69 D HN 0.493 nan 8.370 nan 0.000 0.453 70 Q N 0.182 119.986 119.800 0.006 0.000 2.079 70 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 70 Q C 2.686 178.623 176.000 -0.105 0.000 0.974 70 Q CA 1.041 56.827 55.803 -0.028 0.000 0.840 70 Q CB 0.132 28.860 28.738 -0.018 0.000 0.898 70 Q HN 0.218 nan 8.270 nan 0.000 0.430 71 V N 1.118 120.987 119.914 -0.074 0.000 2.307 71 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 71 V C 1.336 177.380 176.094 -0.083 0.000 1.045 71 V CA 1.924 64.169 62.300 -0.091 0.000 1.024 71 V CB -0.459 31.333 31.823 -0.052 0.000 0.651 71 V HN 0.284 nan 8.190 nan 0.000 0.449 72 D N -0.452 119.921 120.400 -0.044 0.000 2.178 72 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 72 D C 2.302 178.595 176.300 -0.012 0.000 0.980 72 D CA 0.747 54.731 54.000 -0.026 0.000 0.842 72 D CB -0.231 40.564 40.800 -0.008 0.000 0.948 72 D HN 0.290 nan 8.370 nan 0.000 0.472 73 Q N -0.206 119.595 119.800 0.001 0.000 2.368 73 Q HA -0.044 4.296 4.340 -0.000 0.000 0.210 73 Q C 2.059 178.095 176.000 0.061 0.000 0.982 73 Q CA 0.470 56.327 55.803 0.090 0.000 0.884 73 Q CB -0.174 28.694 28.738 0.217 0.000 0.933 73 Q HN 0.431 nan 8.270 nan 0.000 0.460 74 L N -0.571 120.571 121.223 -0.135 0.000 2.552 74 L HA 0.030 4.370 4.340 -0.000 0.000 0.227 74 L C 2.159 179.059 176.870 0.050 0.000 1.146 74 L CA 0.425 55.212 54.840 -0.089 0.000 0.858 74 L CB -0.501 41.423 42.059 -0.224 0.000 0.969 74 L HN 0.018 nan 8.230 nan 0.000 0.451 75 A N 0.252 123.070 122.820 -0.004 0.000 1.972 75 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 75 A C 2.129 179.666 177.584 -0.080 0.000 1.169 75 A CA 1.402 53.416 52.037 -0.037 0.000 0.635 75 A CB -0.419 18.553 19.000 -0.046 0.000 0.810 75 A HN 0.330 nan 8.150 nan 0.000 0.446 76 L N -2.003 119.112 121.223 -0.181 0.000 2.478 76 L HA 0.017 4.357 4.340 -0.000 0.000 0.223 76 L C 1.716 178.357 176.870 -0.383 0.000 1.140 76 L CA 1.211 55.847 54.840 -0.339 0.000 0.842 76 L CB -0.360 41.384 42.059 -0.525 0.000 0.953 76 L HN 0.509 nan 8.230 nan 0.000 0.452 77 Y N -1.563 118.784 120.300 0.078 0.000 2.506 77 Y HA 0.471 5.021 4.550 -0.000 0.000 0.287 77 Y C 1.306 177.234 175.900 0.048 0.000 1.147 77 Y CA -0.097 58.052 58.100 0.082 0.000 1.241 77 Y CB -0.092 38.452 38.460 0.139 0.000 1.279 77 Y HN -0.062 nan 8.280 nan 0.000 0.527 78 A N 1.279 124.207 122.820 0.180 0.000 3.082 78 A HA 0.380 4.700 4.320 -0.000 0.000 0.328 78 A C -2.092 175.494 177.584 0.004 0.000 1.089 78 A CA -1.079 51.006 52.037 0.080 0.000 0.802 78 A CB 0.104 19.145 19.000 0.068 0.000 1.138 78 A HN 0.053 nan 8.150 nan 0.000 0.474 79 P HA -0.184 nan 4.420 nan 0.000 0.225 79 P C 0.783 178.027 177.300 -0.092 0.000 1.148 79 P CA 1.101 64.173 63.100 -0.047 0.000 0.779 79 P CB 0.365 32.043 31.700 -0.037 0.000 0.780 80 Q N -0.634 119.080 119.800 -0.144 0.000 2.282 80 Q HA 0.245 4.585 4.340 -0.000 0.000 0.206 80 Q C 0.784 176.438 176.000 -0.576 0.000 0.878 80 Q CA -0.086 55.536 55.803 -0.301 0.000 0.944 80 Q CB -0.557 28.020 28.738 -0.268 0.000 1.100 80 Q HN 0.023 nan 8.270 nan 0.000 0.509 81 A N 1.453 124.075 122.820 -0.330 0.000 2.429 81 A HA 0.409 4.729 4.320 -0.000 0.000 0.242 81 A C -0.191 177.299 177.584 -0.158 0.000 1.088 81 A CA 0.331 52.229 52.037 -0.232 0.000 0.784 81 A CB 0.171 19.124 19.000 -0.080 0.000 1.038 81 A HN 0.276 nan 8.150 nan 0.000 0.501 82 T N 1.121 115.649 114.554 -0.043 0.000 2.864 82 T HA 0.463 4.813 4.350 -0.000 0.000 0.310 82 T C -0.286 174.417 174.700 0.005 0.000 1.040 82 T CA -0.387 61.714 62.100 0.000 0.000 0.977 82 T CB 0.696 69.611 68.868 0.078 0.000 0.976 82 T HN 0.435 nan 8.240 nan 0.000 0.459 83 V N 4.300 124.208 119.914 -0.010 0.000 2.953 83 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 83 V C 0.115 176.216 176.094 0.011 0.000 1.073 83 V CA -0.685 61.611 62.300 -0.005 0.000 1.064 83 V CB 0.989 32.802 31.823 -0.017 0.000 1.047 83 V HN 0.901 nan 8.190 nan 0.000 0.478 84 N N 3.179 121.890 118.700 0.018 0.000 2.452 84 N HA 0.404 5.144 4.740 -0.000 0.000 0.277 84 N C -1.292 174.243 175.510 0.041 0.000 1.078 84 N CA -0.894 52.174 53.050 0.029 0.000 0.947 84 N CB 2.397 40.901 38.487 0.029 0.000 1.655 84 N HN 0.487 nan 8.380 nan 0.000 0.490 85 R N 0.836 121.376 120.500 0.066 0.000 2.596 85 R HA 0.656 4.996 4.340 -0.000 0.000 0.267 85 R C -0.632 175.727 176.300 0.097 0.000 1.026 85 R CA -0.715 55.455 56.100 0.117 0.000 1.087 85 R CB 1.129 31.546 30.300 0.195 0.000 1.132 85 R HN 0.452 nan 8.270 nan 0.000 0.531 86 I N 0.951 121.595 120.570 0.123 0.000 2.512 86 I HA 0.080 4.250 4.170 -0.000 0.000 0.287 86 I C 0.095 176.298 176.117 0.144 0.000 1.069 86 I CA -0.093 61.254 61.300 0.079 0.000 1.056 86 I CB 1.981 39.983 38.000 0.004 0.000 1.229 86 I HN 0.715 nan 8.210 nan 0.000 0.429 87 D N 3.521 123.985 120.400 0.106 0.000 2.455 87 D HA 0.162 4.802 4.640 -0.000 0.000 0.228 87 D C 0.214 176.553 176.300 0.065 0.000 1.070 87 D CA 0.443 54.507 54.000 0.108 0.000 0.881 87 D CB 0.416 41.239 40.800 0.038 0.000 1.087 87 D HN 0.303 nan 8.370 nan 0.000 0.498 88 N N -0.775 117.954 118.700 0.049 0.000 2.761 88 N HA 0.123 4.863 4.740 -0.000 0.000 0.283 88 N C -0.928 174.615 175.510 0.054 0.000 1.377 88 N CA -0.619 52.463 53.050 0.053 0.000 0.791 88 N CB 0.799 39.328 38.487 0.070 0.000 1.540 88 N HN -0.163 nan 8.380 nan 0.000 0.539 89 Y N 0.687 121.005 120.300 0.030 0.000 2.711 89 Y HA -0.037 4.513 4.550 -0.000 0.000 0.359 89 Y C -0.012 175.902 175.900 0.023 0.000 1.199 89 Y CA 0.941 59.056 58.100 0.025 0.000 1.275 89 Y CB -0.554 37.917 38.460 0.018 0.000 1.235 89 Y HN 0.379 nan 8.280 nan 0.000 0.472 90 E N -2.143 118.137 120.200 0.133 0.000 2.392 90 E HA 0.312 4.662 4.350 -0.000 0.000 0.279 90 E C -1.153 175.487 176.600 0.067 0.000 0.964 90 E CA -0.713 55.750 56.400 0.105 0.000 0.777 90 E CB 1.410 31.166 29.700 0.094 0.000 1.249 90 E HN -0.243 nan 8.360 nan 0.000 0.449 91 V N 3.629 123.577 119.914 0.058 0.000 2.427 91 V HA -0.038 4.082 4.120 -0.000 0.000 0.240 91 V C 1.318 177.437 176.094 0.042 0.000 1.128 91 V CA 0.538 62.866 62.300 0.047 0.000 1.262 91 V CB -0.113 31.735 31.823 0.042 0.000 1.277 91 V HN 0.602 nan 8.190 nan 0.000 0.482 92 V N 4.227 124.169 119.914 0.046 0.000 3.444 92 V HA 0.276 4.396 4.120 -0.000 0.000 0.271 92 V C 1.153 177.265 176.094 0.030 0.000 1.188 92 V CA 1.498 63.820 62.300 0.037 0.000 1.168 92 V CB -0.397 31.449 31.823 0.038 0.000 0.810 92 V HN 0.951 nan 8.190 nan 0.000 0.500 93 G N -0.682 108.138 108.800 0.034 0.000 2.466 93 G HA2 0.497 4.457 3.960 -0.000 0.000 0.291 93 G HA3 0.497 4.457 3.960 -0.000 0.000 0.291 93 G C -1.644 173.273 174.900 0.028 0.000 1.460 93 G CA -0.707 44.409 45.100 0.027 0.000 0.791 93 G HN 0.091 nan 8.290 nan 0.000 0.505 94 K N -0.736 119.677 120.400 0.021 0.000 2.508 94 K HA 0.806 5.126 4.320 -0.000 0.000 0.260 94 K C -0.980 175.627 176.600 0.012 0.000 0.949 94 K CA -0.561 55.737 56.287 0.019 0.000 0.834 94 K CB 2.142 34.653 32.500 0.019 0.000 1.365 94 K HN 0.815 nan 8.250 nan 0.000 0.437 95 S N 1.520 117.223 115.700 0.006 0.000 2.537 95 S HA 0.551 5.021 4.470 -0.000 0.000 0.270 95 S C -1.508 173.083 174.600 -0.015 0.000 1.142 95 S CA -0.973 57.225 58.200 -0.004 0.000 0.870 95 S CB 1.874 65.072 63.200 -0.003 0.000 1.112 95 S HN 0.635 nan 8.310 nan 0.000 0.466 96 R N 0.838 121.323 120.500 -0.024 0.000 2.744 96 R HA 0.653 4.993 4.340 -0.000 0.000 0.279 96 R C -3.187 173.087 176.300 -0.045 0.000 0.977 96 R CA -2.024 54.051 56.100 -0.042 0.000 0.906 96 R CB 1.341 31.616 30.300 -0.041 0.000 1.197 96 R HN 0.354 nan 8.270 nan 0.000 0.463 97 P HA 0.141 nan 4.420 nan 0.000 0.271 97 P C -1.319 175.955 177.300 -0.043 0.000 1.220 97 P CA -0.117 62.953 63.100 -0.051 0.000 0.768 97 P CB 1.249 32.914 31.700 -0.057 0.000 0.848 98 S N 2.630 118.310 115.700 -0.034 0.000 2.501 98 S HA 0.394 4.864 4.470 -0.000 0.000 0.301 98 S C -0.251 174.332 174.600 -0.029 0.000 1.096 98 S CA -0.901 57.281 58.200 -0.030 0.000 1.063 98 S CB 0.826 64.013 63.200 -0.022 0.000 1.042 98 S HN 0.265 nan 8.310 nan 0.000 0.494 99 L N 4.853 126.056 121.223 -0.034 0.000 2.534 99 L HA 0.267 4.606 4.340 -0.000 0.000 0.271 99 L C -1.812 175.046 176.870 -0.020 0.000 1.178 99 L CA -0.923 53.896 54.840 -0.036 0.000 0.907 99 L CB -0.226 41.802 42.059 -0.050 0.000 1.164 99 L HN 0.473 nan 8.230 nan 0.000 0.482 100 P HA 0.170 nan 4.420 nan 0.000 0.278 100 P C -0.019 177.287 177.300 0.009 0.000 1.266 100 P CA -0.449 62.655 63.100 0.007 0.000 0.807 100 P CB 0.870 32.585 31.700 0.024 0.000 1.094 101 E N -0.732 119.475 120.200 0.012 0.000 2.204 101 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 101 E C 1.069 177.686 176.600 0.029 0.000 0.989 101 E CA 1.123 57.532 56.400 0.014 0.000 0.824 101 E CB 0.146 29.852 29.700 0.010 0.000 0.756 101 E HN 0.289 nan 8.360 nan 0.000 0.477 102 R N -0.426 120.098 120.500 0.041 0.000 2.774 102 R HA 0.517 4.857 4.340 -0.000 0.000 0.272 102 R C -1.598 174.753 176.300 0.085 0.000 1.000 102 R CA -0.575 55.562 56.100 0.062 0.000 0.906 102 R CB 1.093 31.418 30.300 0.041 0.000 1.227 102 R HN -0.064 nan 8.270 nan 0.000 0.468 103 I N 2.748 123.393 120.570 0.125 0.000 2.497 103 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 103 I C -1.227 174.992 176.117 0.171 0.000 1.060 103 I CA -0.703 60.686 61.300 0.148 0.000 1.071 103 I CB 2.083 40.171 38.000 0.146 0.000 1.216 103 I HN 0.624 nan 8.210 nan 0.000 0.442 104 D N 4.053 124.534 120.400 0.136 0.000 2.494 104 D HA 0.437 5.077 4.640 -0.000 0.000 0.259 104 D C 0.814 177.180 176.300 0.111 0.000 1.109 104 D CA -0.364 53.704 54.000 0.114 0.000 1.040 104 D CB 0.643 41.488 40.800 0.075 0.000 1.175 104 D HN 0.455 nan 8.370 nan 0.000 0.584 105 N N -1.153 117.600 118.700 0.089 0.000 2.806 105 N HA -0.234 4.506 4.740 -0.000 0.000 0.227 105 N C 1.014 176.547 175.510 0.038 0.000 0.807 105 N CA 1.262 54.346 53.050 0.057 0.000 1.400 105 N CB -0.579 37.929 38.487 0.035 0.000 0.942 105 N HN 0.228 nan 8.380 nan 0.000 0.607 106 V N 1.041 120.979 119.914 0.040 0.000 2.795 106 V HA 0.164 4.283 4.120 -0.000 0.000 0.243 106 V C 1.203 177.323 176.094 0.043 0.000 1.069 106 V CA 0.639 62.926 62.300 -0.021 0.000 1.089 106 V CB 0.165 31.920 31.823 -0.115 0.000 0.756 106 V HN 0.114 nan 8.190 nan 0.000 0.471 107 L N -0.304 120.996 121.223 0.129 0.000 2.421 107 L HA 0.422 4.761 4.340 -0.000 0.000 0.263 107 L C -0.455 176.545 176.870 0.217 0.000 1.122 107 L CA -0.258 54.655 54.840 0.121 0.000 0.804 107 L CB 1.292 43.359 42.059 0.014 0.000 1.150 107 L HN -0.125 nan 8.230 nan 0.000 0.457 108 V N 0.318 120.334 119.914 0.169 0.000 2.628 108 V HA 0.185 4.305 4.120 -0.000 0.000 0.306 108 V C -0.193 176.089 176.094 0.312 0.000 1.045 108 V CA -0.811 61.631 62.300 0.236 0.000 0.905 108 V CB 1.943 33.852 31.823 0.143 0.000 0.997 108 V HN 0.892 nan 8.190 nan 0.000 0.436 109 C N 7.289 126.825 119.300 0.394 0.000 2.648 109 C HA 0.219 4.679 4.460 -0.000 0.000 0.415 109 C C -0.584 174.511 174.990 0.174 0.000 1.366 109 C CA -0.832 58.411 59.018 0.376 0.000 1.756 109 C CB 0.294 28.117 27.740 0.138 0.000 2.549 109 C HN 0.823 nan 8.230 nan 0.000 0.597 110 P HA -0.078 nan 4.420 nan 0.000 0.220 110 P C 0.048 177.243 177.300 -0.174 0.000 1.148 110 P CA 0.954 63.803 63.100 -0.419 0.000 0.803 110 P CB -0.139 30.898 31.700 -1.105 0.000 0.782 111 N N -0.295 118.410 118.700 0.008 0.000 2.452 111 N HA -0.005 4.735 4.740 -0.000 0.000 0.266 111 N C 0.932 176.601 175.510 0.265 0.000 1.175 111 N CA 0.355 53.536 53.050 0.220 0.000 0.945 111 N CB 0.370 39.067 38.487 0.350 0.000 1.063 111 N HN -0.069 nan 8.380 nan 0.000 0.472 112 S N 2.485 118.284 115.700 0.166 0.000 2.470 112 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 112 S C 1.210 175.918 174.600 0.180 0.000 1.006 112 S CA 0.245 58.519 58.200 0.122 0.000 0.934 112 S CB -0.088 63.121 63.200 0.015 0.000 0.778 112 S HN 0.653 nan 8.310 nan 0.000 0.517 113 N N 0.669 119.459 118.700 0.150 0.000 2.314 113 N HA 0.142 4.882 4.740 -0.000 0.000 0.200 113 N C -0.114 175.457 175.510 0.102 0.000 1.135 113 N CA -0.248 52.870 53.050 0.113 0.000 0.835 113 N CB -0.018 38.518 38.487 0.081 0.000 0.989 113 N HN 0.487 nan 8.380 nan 0.000 0.478 114 C N 0.279 119.649 119.300 0.117 0.000 2.648 114 C HA 0.169 4.629 4.460 -0.000 0.000 0.419 114 C C 2.168 177.103 174.990 -0.092 0.000 1.352 114 C CA -0.699 58.319 59.018 -0.000 0.000 1.816 114 C CB -1.161 26.535 27.740 -0.072 0.000 2.598 114 C HN 0.521 nan 8.230 nan 0.000 0.598 115 I N 4.784 125.284 120.570 -0.118 0.000 2.567 115 I HA -0.120 4.050 4.170 -0.000 0.000 0.257 115 I C 2.489 178.435 176.117 -0.285 0.000 1.184 115 I CA 2.187 63.386 61.300 -0.167 0.000 1.451 115 I CB -0.033 37.865 38.000 -0.169 0.000 1.089 115 I HN 0.923 nan 8.210 nan 0.000 0.441 116 S N -0.843 114.600 115.700 -0.428 0.000 2.402 116 S HA -0.324 4.145 4.470 -0.000 0.000 0.233 116 S C 1.945 176.379 174.600 -0.275 0.000 1.030 116 S CA 1.738 59.667 58.200 -0.451 0.000 1.003 116 S CB -1.299 61.671 63.200 -0.384 0.000 0.813 116 S HN 0.671 nan 8.310 nan 0.000 0.477 117 H N 1.109 120.134 119.070 -0.075 0.000 2.518 117 H HA 0.240 4.796 4.556 -0.000 0.000 0.289 117 H C 1.864 177.161 175.328 -0.051 0.000 1.051 117 H CA 0.834 56.854 56.048 -0.046 0.000 1.280 117 H CB -0.016 29.730 29.762 -0.027 0.000 1.380 117 H HN 0.633 nan 8.280 nan 0.000 0.566 118 A N -0.274 122.563 122.820 0.028 0.000 2.600 118 A HA 0.129 4.448 4.320 -0.000 0.000 0.252 118 A C 0.115 177.678 177.584 -0.034 0.000 1.200 118 A CA -0.293 51.746 52.037 0.004 0.000 0.981 118 A CB 0.814 19.816 19.000 0.003 0.000 1.207 118 A HN 0.033 nan 8.150 nan 0.000 0.577 119 E N 1.186 121.340 120.200 -0.078 0.000 2.248 119 E HA 0.315 4.665 4.350 -0.000 0.000 0.272 119 E C -2.390 174.162 176.600 -0.081 0.000 1.008 119 E CA -2.158 54.187 56.400 -0.092 0.000 0.856 119 E CB 0.815 30.427 29.700 -0.148 0.000 1.120 119 E HN 0.110 nan 8.360 nan 0.000 0.397 120 P HA 0.094 nan 4.420 nan 0.000 0.235 120 P C -0.466 176.813 177.300 -0.035 0.000 1.720 120 P CA 0.233 63.310 63.100 -0.037 0.000 1.003 120 P CB 0.050 31.734 31.700 -0.025 0.000 1.968 121 V N 0.622 120.508 119.914 -0.047 0.000 3.049 121 V HA 0.335 4.455 4.120 -0.000 0.000 0.309 121 V C -0.273 175.827 176.094 0.009 0.000 1.148 121 V CA -0.519 61.765 62.300 -0.028 0.000 0.990 121 V CB 2.796 34.538 31.823 -0.136 0.000 1.039 121 V HN 0.189 nan 8.190 nan 0.000 0.430 122 S N 2.114 117.853 115.700 0.064 0.000 2.525 122 S HA 0.528 4.998 4.470 -0.000 0.000 0.290 122 S C -0.063 174.611 174.600 0.123 0.000 1.152 122 S CA -0.495 57.747 58.200 0.070 0.000 1.072 122 S CB 1.562 64.797 63.200 0.058 0.000 1.027 122 S HN 1.010 nan 8.310 nan 0.000 0.500 123 S N 1.673 117.434 115.700 0.100 0.000 2.579 123 S HA 0.504 4.974 4.470 -0.000 0.000 0.275 123 S C -0.008 174.614 174.600 0.037 0.000 1.345 123 S CA -0.594 57.657 58.200 0.085 0.000 1.031 123 S CB 0.918 64.186 63.200 0.113 0.000 0.892 123 S HN 0.546 nan 8.310 nan 0.000 0.529 124 S N 0.960 116.588 115.700 -0.121 0.000 2.619 124 S HA 0.677 5.147 4.470 -0.000 0.000 0.280 124 S C -1.654 172.819 174.600 -0.212 0.000 1.150 124 S CA -0.723 57.420 58.200 -0.094 0.000 0.978 124 S CB 0.113 63.224 63.200 -0.148 0.000 1.041 124 S HN 0.570 nan 8.310 nan 0.000 0.485 125 F N 2.401 122.360 119.950 0.016 0.000 2.532 125 F HA 0.733 5.260 4.527 -0.000 0.000 0.321 125 F C 0.493 176.299 175.800 0.010 0.000 1.089 125 F CA -0.666 57.349 58.000 0.024 0.000 0.926 125 F CB 1.953 40.987 39.000 0.057 0.000 1.168 125 F HN 0.666 nan 8.300 nan 0.000 0.459 126 A N 2.472 125.403 122.820 0.186 0.000 2.301 126 A HA 0.698 5.018 4.320 -0.000 0.000 0.312 126 A C -0.937 176.712 177.584 0.109 0.000 1.182 126 A CA -0.609 51.489 52.037 0.103 0.000 0.826 126 A CB 0.719 19.746 19.000 0.046 0.000 1.134 126 A HN 0.536 nan 8.150 nan 0.000 0.501 127 V N 3.205 123.158 119.914 0.064 0.000 2.406 127 V HA 0.471 4.591 4.120 -0.000 0.000 0.272 127 V C 0.490 176.590 176.094 0.011 0.000 1.043 127 V CA -0.129 62.191 62.300 0.032 0.000 0.915 127 V CB 0.771 32.601 31.823 0.012 0.000 0.988 127 V HN 0.870 nan 8.190 nan 0.000 0.466 128 R N 4.296 124.798 120.500 0.002 0.000 2.575 128 R HA 0.320 4.660 4.340 -0.000 0.000 0.292 128 R C -0.446 175.838 176.300 -0.027 0.000 1.246 128 R CA -0.712 55.383 56.100 -0.009 0.000 0.973 128 R CB 0.919 31.219 30.300 -0.001 0.000 1.187 128 R HN 0.671 nan 8.270 nan 0.000 0.478 129 K N 3.695 124.070 120.400 -0.042 0.000 2.336 129 K HA 0.104 4.424 4.320 -0.000 0.000 0.290 129 K C -0.665 175.910 176.600 -0.041 0.000 1.067 129 K CA 0.080 56.330 56.287 -0.062 0.000 0.962 129 K CB 0.432 32.892 32.500 -0.066 0.000 1.008 129 K HN 0.337 nan 8.250 nan 0.000 0.467 130 R N 3.182 123.660 120.500 -0.036 0.000 2.532 130 R HA 0.282 4.622 4.340 -0.000 0.000 0.297 130 R C 0.144 176.434 176.300 -0.018 0.000 0.984 130 R CA 0.650 56.737 56.100 -0.021 0.000 0.884 130 R CB 1.475 31.768 30.300 -0.012 0.000 1.182 130 R HN 0.816 nan 8.270 nan 0.000 0.442 131 A N 4.492 127.303 122.820 -0.015 0.000 3.941 131 A HA -0.378 3.942 4.320 -0.000 0.000 0.355 131 A C 0.479 178.057 177.584 -0.010 0.000 1.675 131 A CA 2.279 54.310 52.037 -0.009 0.000 0.874 131 A CB -1.491 17.508 19.000 -0.002 0.000 1.486 131 A HN 0.877 nan 8.150 nan 0.000 0.583 132 N N 1.152 119.852 118.700 -0.001 0.000 2.238 132 N HA 0.377 5.117 4.740 -0.000 0.000 0.235 132 N C -0.683 174.834 175.510 0.013 0.000 1.209 132 N CA 0.414 53.468 53.050 0.006 0.000 0.879 132 N CB 0.612 39.110 38.487 0.018 0.000 1.136 132 N HN 0.854 nan 8.380 nan 0.000 0.517 133 D N -0.482 119.906 120.400 -0.020 0.000 3.010 133 D HA 0.230 4.870 4.640 -0.000 0.000 0.353 133 D C -1.133 175.062 176.300 -0.174 0.000 1.415 133 D CA -0.560 53.394 54.000 -0.078 0.000 0.864 133 D CB 0.648 41.539 40.800 0.153 0.000 1.445 133 D HN -0.188 nan 8.370 nan 0.000 0.516 134 I N 0.276 120.656 120.570 -0.317 0.000 2.493 134 I HA 0.690 4.860 4.170 -0.000 0.000 0.298 134 I C -0.136 175.979 176.117 -0.004 0.000 0.998 134 I CA -0.955 60.239 61.300 -0.177 0.000 1.137 134 I CB 1.951 39.792 38.000 -0.264 0.000 1.310 134 I HN 0.614 nan 8.210 nan 0.000 0.445 135 A N 6.825 129.652 122.820 0.012 0.000 2.305 135 A HA 0.885 5.205 4.320 -0.000 0.000 0.322 135 A C -0.849 176.774 177.584 0.064 0.000 1.187 135 A CA -0.447 51.622 52.037 0.053 0.000 0.825 135 A CB 0.562 19.579 19.000 0.030 0.000 1.164 135 A HN 0.679 nan 8.150 nan 0.000 0.498 136 L N 2.577 123.866 121.223 0.110 0.000 2.372 136 L HA 0.437 4.777 4.340 -0.000 0.000 0.273 136 L C 0.099 177.194 176.870 0.374 0.000 0.989 136 L CA -0.355 54.587 54.840 0.171 0.000 0.841 136 L CB 1.709 43.740 42.059 -0.045 0.000 1.225 136 L HN 0.722 nan 8.230 nan 0.000 0.414 137 K N 2.495 123.086 120.400 0.319 0.000 2.201 137 K HA 0.326 4.646 4.320 -0.000 0.000 0.278 137 K C -0.560 176.195 176.600 0.259 0.000 1.027 137 K CA -0.498 55.938 56.287 0.248 0.000 0.909 137 K CB 1.533 34.078 32.500 0.074 0.000 1.062 137 K HN 0.680 nan 8.250 nan 0.000 0.465 138 C N 4.863 124.230 119.300 0.111 0.000 2.637 138 C HA 0.114 4.574 4.460 -0.000 0.000 0.418 138 C C 1.934 176.753 174.990 -0.284 0.000 1.319 138 C CA -0.209 58.563 59.018 -0.410 0.000 1.949 138 C CB 0.031 27.622 27.740 -0.247 0.000 2.639 138 C HN 1.075 nan 8.230 nan 0.000 0.594 139 K N 2.605 122.730 120.400 -0.458 0.000 2.044 139 K HA -0.175 4.144 4.320 -0.000 0.000 0.210 139 K C 1.097 177.371 176.600 -0.543 0.000 1.049 139 K CA 2.332 58.296 56.287 -0.539 0.000 0.927 139 K CB -0.187 31.793 32.500 -0.865 0.000 0.713 139 K HN 0.887 nan 8.250 nan 0.000 0.443 140 Y N -0.110 120.098 120.300 -0.154 0.000 2.159 140 Y HA -0.139 4.411 4.550 -0.000 0.000 0.285 140 Y C 2.715 178.571 175.900 -0.073 0.000 1.106 140 Y CA 1.073 59.107 58.100 -0.109 0.000 1.095 140 Y CB -0.889 37.493 38.460 -0.130 0.000 1.015 140 Y HN 0.342 nan 8.280 nan 0.000 0.491 141 C N -0.159 119.200 119.300 0.099 0.000 2.500 141 C HA 0.147 4.607 4.460 -0.000 0.000 0.273 141 C C 0.941 175.947 174.990 0.027 0.000 1.428 141 C CA 0.203 59.265 59.018 0.073 0.000 1.766 141 C CB -1.266 26.540 27.740 0.109 0.000 1.817 141 C HN 0.698 nan 8.230 nan 0.000 0.543 142 E N -0.545 119.648 120.200 -0.013 0.000 3.496 142 E HA -0.169 4.181 4.350 -0.000 0.000 0.300 142 E C -0.620 175.954 176.600 -0.043 0.000 0.877 142 E CA 0.745 57.125 56.400 -0.034 0.000 1.050 142 E CB -0.994 28.685 29.700 -0.034 0.000 1.532 142 E HN 0.681 nan 8.360 nan 0.000 0.447 143 K N 1.416 121.795 120.400 -0.035 0.000 2.205 143 K HA 0.318 4.638 4.320 -0.000 0.000 0.279 143 K C 0.013 176.426 176.600 -0.312 0.000 1.027 143 K CA -0.140 56.016 56.287 -0.218 0.000 0.932 143 K CB 1.267 33.612 32.500 -0.259 0.000 1.032 143 K HN 0.123 nan 8.250 nan 0.000 0.466 144 E N 2.255 122.214 120.200 -0.401 0.000 2.200 144 E HA 0.352 4.702 4.350 -0.000 0.000 0.283 144 E C -1.236 175.101 176.600 -0.438 0.000 1.015 144 E CA -0.351 55.906 56.400 -0.239 0.000 0.819 144 E CB 0.484 30.108 29.700 -0.126 0.000 1.081 144 E HN 0.260 nan 8.360 nan 0.000 0.397 145 F N 1.627 121.629 119.950 0.087 0.000 2.576 145 F HA 0.302 4.829 4.527 -0.000 0.000 0.313 145 F C 0.297 176.110 175.800 0.021 0.000 1.078 145 F CA -1.095 56.933 58.000 0.046 0.000 0.921 145 F CB 1.969 40.991 39.000 0.036 0.000 1.232 145 F HN 0.259 nan 8.300 nan 0.000 0.459 146 S N 1.555 117.381 115.700 0.210 0.000 2.549 146 S HA 0.024 4.494 4.470 -0.000 0.000 0.279 146 S C 1.536 176.203 174.600 0.113 0.000 1.321 146 S CA -0.450 57.854 58.200 0.173 0.000 1.054 146 S CB 0.174 63.460 63.200 0.143 0.000 0.899 146 S HN 0.812 nan 8.310 nan 0.000 0.497 147 H N 4.618 123.667 119.070 -0.034 0.000 2.472 147 H HA -0.181 4.375 4.556 -0.000 0.000 0.296 147 H C 1.290 176.574 175.328 -0.073 0.000 1.120 147 H CA 2.459 58.453 56.048 -0.091 0.000 1.250 147 H CB -0.988 28.713 29.762 -0.100 0.000 1.366 147 H HN 0.729 nan 8.280 nan 0.000 0.524 148 N N 0.254 118.538 118.700 -0.694 0.000 2.084 148 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 148 N C 2.206 177.587 175.510 -0.216 0.000 1.030 148 N CA 1.618 54.383 53.050 -0.476 0.000 0.849 148 N CB -0.008 38.275 38.487 -0.339 0.000 1.012 148 N HN 0.101 nan 8.380 nan 0.000 0.423 149 V N 0.253 120.089 119.914 -0.130 0.000 2.307 149 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 149 V C 2.115 178.118 176.094 -0.151 0.000 1.045 149 V CA 1.248 63.490 62.300 -0.095 0.000 1.024 149 V CB -0.355 31.461 31.823 -0.011 0.000 0.651 149 V HN 0.155 nan 8.190 nan 0.000 0.449 150 V N -0.489 119.319 119.914 -0.176 0.000 2.343 150 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 150 V C 2.221 178.218 176.094 -0.162 0.000 1.051 150 V CA 1.913 64.072 62.300 -0.236 0.000 1.036 150 V CB -0.462 31.150 31.823 -0.351 0.000 0.654 150 V HN 0.434 nan 8.190 nan 0.000 0.451 151 L N -0.221 120.917 121.223 -0.141 0.000 2.313 151 L HA 0.004 4.344 4.340 -0.000 0.000 0.214 151 L C 2.587 179.423 176.870 -0.057 0.000 1.119 151 L CA 0.930 55.725 54.840 -0.074 0.000 0.809 151 L CB -0.545 41.469 42.059 -0.074 0.000 0.933 151 L HN 0.334 nan 8.230 nan 0.000 0.449 152 A N 0.774 123.544 122.820 -0.084 0.000 1.940 152 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 152 A C 0.856 178.409 177.584 -0.052 0.000 1.176 152 A CA 1.172 53.171 52.037 -0.064 0.000 0.631 152 A CB -0.748 18.210 19.000 -0.070 0.000 0.814 152 A HN 0.795 nan 8.150 nan 0.000 0.446 153 N N 0.000 118.660 118.700 -0.066 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 153 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667