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 3d6o_1_B 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 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 2.048 122.260 120.200 0.020 0.000 2.502 2 E HA -0.021 4.324 4.350 -0.008 0.000 0.261 2 E C -0.247 176.373 176.600 0.032 0.000 0.974 2 E CA 0.308 56.723 56.400 0.025 0.000 0.936 2 E CB 0.598 30.312 29.700 0.024 0.000 0.926 2 E HN 0.513 nan 8.360 nan 0.000 0.459 3 T N 1.476 116.052 114.554 0.037 0.000 2.860 3 T HA 0.282 4.627 4.350 -0.008 0.000 0.299 3 T C 1.190 175.925 174.700 0.058 0.000 1.045 3 T CA -0.208 61.917 62.100 0.041 0.000 1.071 3 T CB 1.552 70.443 68.868 0.039 0.000 0.985 3 T HN 0.524 nan 8.240 nan 0.000 0.537 4 A N 1.884 124.740 122.820 0.059 0.000 1.933 4 A HA 0.171 4.486 4.320 -0.008 0.000 0.218 4 A C 2.667 180.321 177.584 0.117 0.000 1.175 4 A CA 1.750 53.837 52.037 0.084 0.000 0.628 4 A CB -1.514 17.525 19.000 0.066 0.000 0.814 4 A HN 1.264 nan 8.150 nan 0.000 0.444 5 A N -0.121 122.747 122.820 0.080 0.000 1.902 5 A HA 0.127 4.442 4.320 -0.008 0.000 0.217 5 A C 2.500 180.177 177.584 0.154 0.000 1.181 5 A CA 2.194 54.285 52.037 0.091 0.000 0.623 5 A CB -0.986 18.035 19.000 0.037 0.000 0.818 5 A HN 1.059 nan 8.150 nan 0.000 0.443 6 A N -0.421 122.464 122.820 0.108 0.000 1.930 6 A HA -0.121 4.194 4.320 -0.008 0.000 0.217 6 A C 2.120 179.765 177.584 0.100 0.000 1.175 6 A CA 1.893 53.988 52.037 0.096 0.000 0.627 6 A CB -0.435 18.601 19.000 0.061 0.000 0.815 6 A HN 0.555 nan 8.150 nan 0.000 0.443 7 K N -1.324 119.137 120.400 0.103 0.000 2.063 7 K HA -0.186 4.129 4.320 -0.008 0.000 0.208 7 K C 1.789 178.449 176.600 0.101 0.000 1.048 7 K CA 1.755 58.090 56.287 0.080 0.000 0.928 7 K CB -0.357 32.194 32.500 0.085 0.000 0.713 7 K HN 0.412 nan 8.250 nan 0.000 0.442 8 F N 2.153 122.143 119.950 0.068 0.000 2.126 8 F HA -0.187 4.335 4.527 -0.007 0.000 0.299 8 F C 1.844 177.704 175.800 0.098 0.000 1.096 8 F CA 1.785 59.869 58.000 0.141 0.000 1.255 8 F CB 0.007 39.093 39.000 0.143 0.000 0.997 8 F HN 0.142 nan 8.300 nan 0.000 0.479 9 E N -0.146 120.180 120.200 0.210 0.000 2.106 9 E HA -0.250 4.095 4.350 -0.008 0.000 0.192 9 E C 2.320 178.908 176.600 -0.020 0.000 0.984 9 E CA 1.081 57.540 56.400 0.098 0.000 0.806 9 E CB -0.296 29.493 29.700 0.148 0.000 0.750 9 E HN 0.415 nan 8.360 nan 0.000 0.458 10 R N 1.015 121.498 120.500 -0.028 0.000 2.081 10 R HA -0.159 4.176 4.340 -0.008 0.000 0.235 10 R C 2.142 178.366 176.300 -0.126 0.000 1.131 10 R CA 1.534 57.604 56.100 -0.049 0.000 0.960 10 R CB 0.095 30.372 30.300 -0.037 0.000 0.856 10 R HN 0.185 nan 8.270 nan 0.000 0.436 11 Q N -1.623 117.975 119.800 -0.338 0.000 2.269 11 Q HA -0.059 4.276 4.340 -0.008 0.000 0.201 11 Q C 0.885 176.241 176.000 -1.073 0.000 0.946 11 Q CA 0.780 56.156 55.803 -0.711 0.000 0.877 11 Q CB 0.508 28.643 28.738 -1.005 0.000 0.963 11 Q HN 0.576 nan 8.270 nan 0.000 0.472 12 H N -2.052 116.694 119.070 -0.541 0.000 3.440 12 H HA 0.257 4.808 4.556 -0.008 0.000 0.259 12 H C 0.034 175.159 175.328 -0.339 0.000 1.120 12 H CA 0.006 55.625 56.048 -0.716 0.000 1.191 12 H CB 0.976 30.048 29.762 -1.151 0.000 1.537 12 H HN 0.075 nan 8.280 nan 0.000 0.547 13 M N 1.503 121.073 119.600 -0.050 0.000 2.129 13 M HA 0.228 4.703 4.480 -0.008 0.000 0.348 13 M C -0.644 175.746 176.300 0.151 0.000 1.116 13 M CA -0.254 55.089 55.300 0.072 0.000 1.022 13 M CB 1.571 34.222 32.600 0.085 0.000 1.599 13 M HN -0.026 nan 8.290 nan 0.000 0.449 14 D N 1.247 121.749 120.400 0.170 0.000 2.429 14 D HA 0.290 4.925 4.640 -0.008 0.000 0.255 14 D C -0.109 176.334 176.300 0.238 0.000 1.257 14 D CA -0.017 54.089 54.000 0.177 0.000 0.890 14 D CB 0.826 41.729 40.800 0.171 0.000 1.267 14 D HN 0.401 nan 8.370 nan 0.000 0.521 15 S N -0.057 115.730 115.700 0.145 0.000 2.660 15 S HA -0.055 4.410 4.470 -0.008 0.000 0.223 15 S C 1.955 176.604 174.600 0.083 0.000 0.963 15 S CA 0.520 58.794 58.200 0.124 0.000 0.932 15 S CB 0.043 63.297 63.200 0.090 0.000 0.775 15 S HN 0.581 nan 8.310 nan 0.000 0.531 16 S N 1.748 117.491 115.700 0.071 0.000 2.338 16 S HA -0.053 4.412 4.470 -0.008 0.000 0.218 16 S C 1.024 175.617 174.600 -0.012 0.000 1.032 16 S CA 0.655 58.870 58.200 0.024 0.000 0.999 16 S CB -0.708 62.502 63.200 0.015 0.000 0.905 16 S HN 0.430 nan 8.310 nan 0.000 0.439 17 T N 1.510 116.028 114.554 -0.060 0.000 2.945 17 T HA 0.563 4.908 4.350 -0.008 0.000 0.286 17 T C 1.144 175.723 174.700 -0.203 0.000 1.025 17 T CA -0.220 61.792 62.100 -0.148 0.000 1.039 17 T CB 1.733 70.465 68.868 -0.225 0.000 1.068 17 T HN 0.399 nan 8.240 nan 0.000 0.497 18 S N -0.111 115.492 115.700 -0.161 0.000 2.453 18 S HA 0.362 4.827 4.470 -0.008 0.000 0.231 18 S C 0.760 175.237 174.600 -0.205 0.000 1.005 18 S CA 0.151 58.285 58.200 -0.111 0.000 0.949 18 S CB -0.253 62.910 63.200 -0.061 0.000 0.774 18 S HN 1.145 nan 8.310 nan 0.000 0.510 19 A N 0.136 122.713 122.820 -0.405 0.000 2.599 19 A HA 0.805 5.120 4.320 -0.008 0.000 0.290 19 A C -0.656 176.523 177.584 -0.674 0.000 1.101 19 A CA -0.549 51.208 52.037 -0.467 0.000 0.674 19 A CB 0.306 19.183 19.000 -0.205 0.000 1.277 19 A HN 0.955 nan 8.150 nan 0.000 0.419 20 A N 0.770 123.210 122.820 -0.633 0.000 2.515 20 A HA 0.481 4.796 4.320 -0.008 0.000 0.263 20 A C 1.195 178.540 177.584 -0.398 0.000 1.096 20 A CA 0.587 52.127 52.037 -0.829 0.000 0.769 20 A CB -0.473 18.127 19.000 -0.667 0.000 1.040 20 A HN 1.180 nan 8.150 nan 0.000 0.505 21 S N 1.413 116.947 115.700 -0.277 0.000 2.359 21 S HA -0.090 4.375 4.470 -0.008 0.000 0.222 21 S C 1.312 175.887 174.600 -0.041 0.000 1.038 21 S CA 1.673 59.815 58.200 -0.096 0.000 1.051 21 S CB -0.294 62.901 63.200 -0.010 0.000 0.944 21 S HN 1.239 nan 8.310 nan 0.000 0.433 22 S N -0.254 115.458 115.700 0.021 0.000 2.806 22 S HA 0.457 4.922 4.470 -0.008 0.000 0.306 22 S C 0.774 175.413 174.600 0.065 0.000 1.167 22 S CA -0.090 58.130 58.200 0.032 0.000 0.847 22 S CB 1.386 64.606 63.200 0.034 0.000 1.216 22 S HN 0.270 nan 8.310 nan 0.000 0.532 23 S N -0.132 115.600 115.700 0.053 0.000 2.555 23 S HA -0.020 4.445 4.470 -0.008 0.000 0.230 23 S C 0.904 175.556 174.600 0.087 0.000 0.978 23 S CA 1.218 59.457 58.200 0.065 0.000 0.934 23 S CB -0.837 62.390 63.200 0.044 0.000 0.766 23 S HN 0.722 nan 8.310 nan 0.000 0.533 24 N N -0.151 118.599 118.700 0.083 0.000 2.236 24 N HA 0.181 4.915 4.740 -0.008 0.000 0.196 24 N C 0.848 176.401 175.510 0.072 0.000 1.114 24 N CA -0.338 52.755 53.050 0.071 0.000 0.859 24 N CB -0.322 38.188 38.487 0.038 0.000 0.982 24 N HN 0.474 nan 8.380 nan 0.000 0.493 25 Y N 0.245 120.532 120.300 -0.021 0.000 2.081 25 Y HA -0.365 4.180 4.550 -0.009 0.000 0.280 25 Y C 2.025 177.879 175.900 -0.076 0.000 1.163 25 Y CA 1.915 59.979 58.100 -0.059 0.000 1.135 25 Y CB -0.553 37.872 38.460 -0.058 0.000 0.970 25 Y HN 0.166 nan 8.280 nan 0.000 0.498 26 c N 0.819 119.439 118.600 0.033 0.000 2.446 26 c HA -0.161 4.403 4.570 -0.008 0.000 0.277 26 c C 2.507 176.501 174.090 -0.160 0.000 1.275 26 c CA 1.145 57.421 56.329 -0.087 0.000 1.727 26 c CB -1.366 41.197 42.510 0.088 0.000 2.010 26 c HN 0.645 nan 8.230 nan 0.000 0.486 27 N N 0.712 119.417 118.700 0.010 0.000 2.104 27 N HA -0.173 4.562 4.740 -0.008 0.000 0.190 27 N C 1.870 177.347 175.510 -0.056 0.000 1.024 27 N CA 1.147 54.236 53.050 0.064 0.000 0.853 27 N CB -0.677 37.866 38.487 0.093 0.000 1.008 27 N HN 0.608 nan 8.380 nan 0.000 0.424 28 Q N 0.189 119.909 119.800 -0.132 0.000 2.046 28 Q HA -0.041 4.294 4.340 -0.008 0.000 0.200 28 Q C 1.733 177.567 176.000 -0.277 0.000 0.975 28 Q CA 1.021 56.715 55.803 -0.182 0.000 0.836 28 Q CB 0.013 28.636 28.738 -0.191 0.000 0.896 28 Q HN 0.256 nan 8.270 nan 0.000 0.428 29 M N -0.215 119.101 119.600 -0.473 0.000 2.156 29 M HA -0.087 4.387 4.480 -0.008 0.000 0.264 29 M C 2.134 178.259 176.300 -0.292 0.000 1.067 29 M CA 0.978 55.927 55.300 -0.586 0.000 1.131 29 M CB -0.767 31.113 32.600 -1.199 0.000 1.368 29 M HN 0.227 nan 8.290 nan 0.000 0.416 30 M N -0.143 119.312 119.600 -0.241 0.000 2.213 30 M HA -0.178 4.296 4.480 -0.008 0.000 0.263 30 M C 2.051 178.302 176.300 -0.081 0.000 1.062 30 M CA 1.416 56.610 55.300 -0.178 0.000 1.105 30 M CB -1.252 31.063 32.600 -0.474 0.000 1.385 30 M HN 0.283 nan 8.290 nan 0.000 0.417 31 K N 0.626 120.983 120.400 -0.072 0.000 2.001 31 K HA -0.128 4.187 4.320 -0.008 0.000 0.208 31 K C 2.110 178.680 176.600 -0.049 0.000 1.048 31 K CA 1.961 58.229 56.287 -0.032 0.000 0.932 31 K CB -0.019 32.464 32.500 -0.029 0.000 0.715 31 K HN 0.357 nan 8.250 nan 0.000 0.437 32 S N 0.341 115.987 115.700 -0.090 0.000 2.442 32 S HA -0.036 4.429 4.470 -0.008 0.000 0.236 32 S C 1.527 176.087 174.600 -0.067 0.000 1.007 32 S CA 0.512 58.660 58.200 -0.087 0.000 0.965 32 S CB -0.106 63.019 63.200 -0.126 0.000 0.773 32 S HN 0.232 nan 8.310 nan 0.000 0.504 33 R N 1.486 121.951 120.500 -0.060 0.000 2.388 33 R HA 0.274 4.609 4.340 -0.008 0.000 0.247 33 R C -0.162 176.122 176.300 -0.026 0.000 0.931 33 R CA -0.030 56.053 56.100 -0.028 0.000 1.082 33 R CB -1.073 29.247 30.300 0.033 0.000 1.135 33 R HN 0.410 nan 8.270 nan 0.000 0.525 34 N N 0.604 119.292 118.700 -0.021 0.000 2.754 34 N HA -0.171 4.564 4.740 -0.008 0.000 0.248 34 N C 0.116 175.623 175.510 -0.006 0.000 1.093 34 N CA 0.608 53.654 53.050 -0.007 0.000 0.699 34 N CB -1.519 36.963 38.487 -0.007 0.000 1.016 34 N HN 0.306 nan 8.380 nan 0.000 0.552 35 L N -0.630 120.589 121.223 -0.008 0.000 2.728 35 L HA 0.163 4.498 4.340 -0.008 0.000 0.238 35 L C 1.378 178.281 176.870 0.055 0.000 1.143 35 L CA 0.871 55.706 54.840 -0.009 0.000 0.937 35 L CB 0.202 42.224 42.059 -0.062 0.000 1.225 35 L HN 0.278 nan 8.230 nan 0.000 0.507 36 T N -5.706 108.901 114.554 0.089 0.000 3.288 36 T HA 0.119 4.464 4.350 -0.008 0.000 0.293 36 T C 1.321 176.149 174.700 0.214 0.000 1.008 36 T CA -0.443 61.763 62.100 0.177 0.000 0.929 36 T CB 0.373 69.367 68.868 0.209 0.000 1.152 36 T HN -0.101 nan 8.240 nan 0.000 0.517 37 K N 1.706 122.182 120.400 0.126 0.000 2.001 37 K HA -0.055 4.260 4.320 -0.008 0.000 0.208 37 K C 0.823 177.520 176.600 0.161 0.000 1.048 37 K CA 1.705 58.067 56.287 0.126 0.000 0.932 37 K CB -0.021 32.512 32.500 0.056 0.000 0.715 37 K HN 0.413 nan 8.250 nan 0.000 0.437 38 D N -0.534 119.862 120.400 -0.006 0.000 2.455 38 D HA 0.030 4.665 4.640 -0.008 0.000 0.228 38 D C 0.242 176.089 176.300 -0.754 0.000 1.070 38 D CA 0.219 54.091 54.000 -0.213 0.000 0.881 38 D CB 0.769 41.491 40.800 -0.130 0.000 1.087 38 D HN 0.210 nan 8.370 nan 0.000 0.498 39 R N -0.797 119.410 120.500 -0.489 0.000 2.781 39 R HA 0.531 4.866 4.340 -0.008 0.000 0.269 39 R C -1.200 175.059 176.300 -0.067 0.000 1.025 39 R CA -0.674 55.134 56.100 -0.486 0.000 0.914 39 R CB 0.423 30.550 30.300 -0.288 0.000 1.236 39 R HN -0.234 nan 8.270 nan 0.000 0.465 40 c N 1.602 120.235 118.600 0.055 0.000 2.442 40 c HA 0.327 4.892 4.570 -0.008 0.000 0.362 40 c C 0.285 174.453 174.090 0.129 0.000 1.242 40 c CA -0.471 55.955 56.329 0.160 0.000 1.741 40 c CB -0.657 41.912 42.510 0.098 0.000 2.378 40 c HN 0.750 nan 8.230 nan 0.000 0.549 41 K N 4.773 125.272 120.400 0.166 0.000 2.419 41 K HA 0.059 4.373 4.320 -0.008 0.000 0.282 41 K C -1.594 175.135 176.600 0.215 0.000 1.056 41 K CA -0.702 55.657 56.287 0.121 0.000 1.035 41 K CB 0.705 33.235 32.500 0.051 0.000 0.921 41 K HN 0.368 nan 8.250 nan 0.000 0.472 42 P HA -0.095 nan 4.420 nan 0.000 0.217 42 P C -0.591 176.821 177.300 0.187 0.000 1.151 42 P CA 0.524 63.705 63.100 0.134 0.000 0.828 42 P CB 0.370 32.107 31.700 0.061 0.000 0.788 43 V N -0.409 119.579 119.914 0.123 0.000 2.623 43 V HA 0.504 4.619 4.120 -0.008 0.000 0.304 43 V C -0.805 175.287 176.094 -0.004 0.000 1.054 43 V CA -0.558 61.790 62.300 0.081 0.000 0.882 43 V CB 1.802 33.661 31.823 0.061 0.000 1.002 43 V HN -0.057 nan 8.190 nan 0.000 0.424 44 N N 1.483 120.132 118.700 -0.084 0.000 2.452 44 N HA 0.518 5.253 4.740 -0.008 0.000 0.277 44 N C -1.151 174.126 175.510 -0.389 0.000 1.078 44 N CA -0.265 52.625 53.050 -0.266 0.000 0.947 44 N CB 2.250 40.500 38.487 -0.395 0.000 1.655 44 N HN 0.608 nan 8.380 nan 0.000 0.490 45 T N 2.892 117.116 114.554 -0.549 0.000 2.794 45 T HA 0.492 4.837 4.350 -0.008 0.000 0.280 45 T C -0.849 173.390 174.700 -0.769 0.000 0.987 45 T CA -0.084 61.637 62.100 -0.630 0.000 0.993 45 T CB 0.122 68.421 68.868 -0.948 0.000 0.939 45 T HN 0.234 nan 8.240 nan 0.000 0.449 46 F N 1.800 121.577 119.950 -0.288 0.000 2.421 46 F HA 0.559 5.080 4.527 -0.009 0.000 0.337 46 F C 0.118 175.624 175.800 -0.489 0.000 1.105 46 F CA -1.007 56.812 58.000 -0.303 0.000 1.049 46 F CB 1.361 40.299 39.000 -0.103 0.000 1.139 46 F HN 0.174 nan 8.300 nan 0.000 0.479 47 V N 3.364 123.148 119.914 -0.216 0.000 2.398 47 V HA 0.265 4.380 4.120 -0.008 0.000 0.286 47 V C -0.307 175.660 176.094 -0.212 0.000 1.026 47 V CA -0.805 61.365 62.300 -0.217 0.000 0.868 47 V CB 1.113 32.944 31.823 0.013 0.000 0.982 47 V HN 0.639 nan 8.190 nan 0.000 0.443 48 H N 3.506 122.620 119.070 0.073 0.000 2.421 48 H HA 0.525 5.075 4.556 -0.009 0.000 0.241 48 H C -0.227 175.124 175.328 0.039 0.000 1.428 48 H CA -0.310 55.763 56.048 0.042 0.000 1.136 48 H CB 0.370 30.129 29.762 -0.004 0.000 1.612 48 H HN 0.611 nan 8.280 nan 0.000 0.537 49 E N 0.661 120.938 120.200 0.128 0.000 2.410 49 E HA 0.242 4.587 4.350 -0.008 0.000 0.269 49 E C 0.073 176.729 176.600 0.094 0.000 0.937 49 E CA -0.799 55.660 56.400 0.098 0.000 0.793 49 E CB 1.920 31.669 29.700 0.081 0.000 1.314 49 E HN 0.333 nan 8.360 nan 0.000 0.447 50 S N 0.182 115.927 115.700 0.075 0.000 2.573 50 S HA -0.014 4.451 4.470 -0.008 0.000 0.277 50 S C 1.237 175.884 174.600 0.078 0.000 1.346 50 S CA -0.477 57.764 58.200 0.069 0.000 1.034 50 S CB 0.498 63.729 63.200 0.052 0.000 0.879 50 S HN 0.532 nan 8.310 nan 0.000 0.528 51 L N 2.851 124.122 121.223 0.080 0.000 2.042 51 L HA -0.023 4.312 4.340 -0.008 0.000 0.210 51 L C 2.634 179.542 176.870 0.064 0.000 1.076 51 L CA 2.478 57.372 54.840 0.089 0.000 0.749 51 L CB -1.658 40.451 42.059 0.084 0.000 0.893 51 L HN 0.971 nan 8.230 nan 0.000 0.432 52 A N -0.773 122.075 122.820 0.047 0.000 1.892 52 A HA -0.273 4.042 4.320 -0.008 0.000 0.218 52 A C 2.022 179.622 177.584 0.026 0.000 1.188 52 A CA 2.137 54.192 52.037 0.031 0.000 0.631 52 A CB -0.965 18.052 19.000 0.028 0.000 0.822 52 A HN 0.546 nan 8.150 nan 0.000 0.447 53 D N -0.629 119.794 120.400 0.037 0.000 2.144 53 D HA -0.072 4.563 4.640 -0.008 0.000 0.200 53 D C 2.023 178.342 176.300 0.031 0.000 0.978 53 D CA 1.288 55.309 54.000 0.035 0.000 0.833 53 D CB -0.297 40.530 40.800 0.046 0.000 0.961 53 D HN 0.233 nan 8.370 nan 0.000 0.470 54 V N 0.656 120.602 119.914 0.053 0.000 2.379 54 V HA -0.208 3.907 4.120 -0.008 0.000 0.245 54 V C 2.352 178.440 176.094 -0.010 0.000 1.044 54 V CA 1.420 63.758 62.300 0.064 0.000 1.036 54 V CB -0.484 31.437 31.823 0.164 0.000 0.664 54 V HN 0.188 nan 8.190 nan 0.000 0.453 55 Q N 0.072 119.861 119.800 -0.018 0.000 2.170 55 Q HA -0.141 4.194 4.340 -0.008 0.000 0.203 55 Q C 2.335 178.275 176.000 -0.099 0.000 0.976 55 Q CA 1.581 57.337 55.803 -0.078 0.000 0.858 55 Q CB -0.404 28.306 28.738 -0.045 0.000 0.907 55 Q HN 0.668 nan 8.270 nan 0.000 0.433 56 A N 0.416 123.199 122.820 -0.062 0.000 2.070 56 A HA -0.102 4.213 4.320 -0.008 0.000 0.220 56 A C 2.225 179.736 177.584 -0.122 0.000 1.159 56 A CA 0.855 52.851 52.037 -0.069 0.000 0.656 56 A CB -0.439 18.544 19.000 -0.027 0.000 0.800 56 A HN 0.211 nan 8.150 nan 0.000 0.453 57 V N -0.850 118.986 119.914 -0.130 0.000 2.568 57 V HA -0.323 3.792 4.120 -0.008 0.000 0.253 57 V C 2.301 178.240 176.094 -0.258 0.000 1.072 57 V CA 1.859 64.060 62.300 -0.165 0.000 1.084 57 V CB -1.192 30.567 31.823 -0.106 0.000 0.676 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N -0.139 118.250 118.600 -0.352 0.000 2.466 58 c HA -0.010 4.554 4.570 -0.008 0.000 0.283 58 c C 2.311 175.996 174.090 -0.676 0.000 1.472 58 c CA 0.882 56.808 56.329 -0.672 0.000 1.765 58 c CB -1.387 40.794 42.510 -0.549 0.000 1.724 58 c HN 0.551 nan 8.230 nan 0.000 0.560 59 S N -0.437 115.057 115.700 -0.343 0.000 2.602 59 S HA 0.132 4.597 4.470 -0.008 0.000 0.240 59 S C 0.763 175.285 174.600 -0.131 0.000 0.992 59 S CA -0.129 57.959 58.200 -0.186 0.000 0.971 59 S CB 0.224 63.373 63.200 -0.084 0.000 0.855 59 S HN 0.692 nan 8.310 nan 0.000 0.481 60 Q N 1.285 120.952 119.800 -0.223 0.000 3.071 60 Q HA 0.363 4.698 4.340 -0.008 0.000 0.204 60 Q C 0.007 175.910 176.000 -0.161 0.000 1.165 60 Q CA -0.668 54.817 55.803 -0.530 0.000 0.372 60 Q CB 0.323 28.451 28.738 -1.016 0.000 5.650 60 Q HN 0.043 nan 8.270 nan 0.000 0.309 61 K N 2.353 122.615 120.400 -0.229 0.000 2.310 61 K HA 0.083 4.398 4.320 -0.008 0.000 0.290 61 K C -0.636 175.973 176.600 0.014 0.000 1.077 61 K CA 0.017 56.345 56.287 0.069 0.000 0.922 61 K CB 0.138 32.715 32.500 0.129 0.000 1.057 61 K HN 0.368 nan 8.250 nan 0.000 0.479 62 N N 3.781 122.459 118.700 -0.035 0.000 2.468 62 N HA 0.074 4.809 4.740 -0.008 0.000 0.265 62 N C -0.739 174.615 175.510 -0.261 0.000 1.199 62 N CA -0.294 52.520 53.050 -0.394 0.000 0.928 62 N CB 0.680 39.007 38.487 -0.267 0.000 1.059 62 N HN 0.347 nan 8.380 nan 0.000 0.467 63 V N 0.365 120.083 119.914 -0.327 0.000 3.114 63 V HA 0.785 4.900 4.120 -0.008 0.000 0.308 63 V C -0.126 175.854 176.094 -0.190 0.000 1.168 63 V CA -1.207 60.977 62.300 -0.193 0.000 1.015 63 V CB 0.967 32.706 31.823 -0.141 0.000 1.050 63 V HN 0.708 nan 8.190 nan 0.000 0.433 64 A N 1.070 123.816 122.820 -0.123 0.000 2.445 64 A HA 0.558 4.873 4.320 -0.008 0.000 0.242 64 A C 0.464 177.996 177.584 -0.086 0.000 1.075 64 A CA 0.049 52.028 52.037 -0.098 0.000 0.777 64 A CB -0.158 18.802 19.000 -0.066 0.000 1.013 64 A HN 1.252 nan 8.150 nan 0.000 0.493 65 c N 1.147 119.706 118.600 -0.070 0.000 2.500 65 c HA 0.272 4.836 4.570 -0.008 0.000 0.367 65 c C 2.066 176.141 174.090 -0.024 0.000 1.283 65 c CA -0.589 55.716 56.329 -0.039 0.000 2.456 65 c CB 0.619 43.110 42.510 -0.032 0.000 2.457 65 c HN 1.042 nan 8.230 nan 0.000 0.632 66 K N 1.419 121.821 120.400 0.003 0.000 2.152 66 K HA -0.169 4.145 4.320 -0.008 0.000 0.206 66 K C 1.463 178.059 176.600 -0.007 0.000 1.048 66 K CA 1.871 58.162 56.287 0.007 0.000 0.933 66 K CB -0.152 32.370 32.500 0.037 0.000 0.721 66 K HN 0.775 nan 8.250 nan 0.000 0.447 67 N N -0.661 118.026 118.700 -0.023 0.000 2.461 67 N HA -0.019 4.716 4.740 -0.008 0.000 0.188 67 N C 0.965 176.455 175.510 -0.034 0.000 1.134 67 N CA 1.068 54.097 53.050 -0.035 0.000 0.878 67 N CB 0.527 38.975 38.487 -0.064 0.000 0.972 67 N HN 0.237 nan 8.380 nan 0.000 0.456 68 G N -0.734 108.046 108.800 -0.033 0.000 2.195 68 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.246 68 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.246 68 G C -0.161 174.718 174.900 -0.036 0.000 0.984 68 G CA 0.156 45.237 45.100 -0.032 0.000 0.633 68 G HN 0.507 nan 8.290 nan 0.000 0.525 69 Q N 0.224 119.999 119.800 -0.042 0.000 2.454 69 Q HA 0.479 4.814 4.340 -0.008 0.000 0.247 69 Q C 1.535 177.506 176.000 -0.050 0.000 1.028 69 Q CA 0.836 56.615 55.803 -0.040 0.000 0.910 69 Q CB 0.555 29.269 28.738 -0.041 0.000 1.276 69 Q HN 0.471 nan 8.270 nan 0.000 0.489 70 T N -2.639 111.888 114.554 -0.045 0.000 3.176 70 T HA 0.069 4.414 4.350 -0.008 0.000 0.263 70 T C 0.311 174.952 174.700 -0.097 0.000 1.021 70 T CA -0.379 61.678 62.100 -0.071 0.000 0.905 70 T CB -0.085 68.752 68.868 -0.051 0.000 1.057 70 T HN 0.618 nan 8.240 nan 0.000 0.558 71 N N 0.433 119.100 118.700 -0.055 0.000 2.320 71 N HA 0.160 4.894 4.740 -0.008 0.000 0.237 71 N C -0.396 175.083 175.510 -0.051 0.000 1.129 71 N CA -0.456 52.604 53.050 0.016 0.000 0.854 71 N CB -0.714 37.853 38.487 0.133 0.000 1.083 71 N HN 0.277 nan 8.380 nan 0.000 0.504 72 c N 0.640 119.095 118.600 -0.242 0.000 2.364 72 c HA 0.551 5.116 4.570 -0.008 0.000 0.356 72 c C -0.614 173.147 174.090 -0.548 0.000 1.201 72 c CA -0.309 55.889 56.329 -0.218 0.000 2.227 72 c CB -0.420 42.008 42.510 -0.138 0.000 2.387 72 c HN 0.411 nan 8.230 nan 0.000 0.546 73 Y N 0.881 121.111 120.300 -0.116 0.000 2.421 73 Y HA 0.414 4.958 4.550 -0.009 0.000 0.339 73 Y C 0.006 175.816 175.900 -0.150 0.000 0.996 73 Y CA -0.394 57.630 58.100 -0.126 0.000 1.046 73 Y CB 1.047 39.423 38.460 -0.140 0.000 1.226 73 Y HN 0.582 nan 8.280 nan 0.000 0.445 74 Q N 2.498 122.282 119.800 -0.025 0.000 2.257 74 Q HA 0.414 4.749 4.340 -0.008 0.000 0.255 74 Q C -0.413 175.553 176.000 -0.056 0.000 0.920 74 Q CA -0.709 55.066 55.803 -0.047 0.000 0.927 74 Q CB 1.307 30.011 28.738 -0.056 0.000 1.229 74 Q HN 0.837 nan 8.270 nan 0.000 0.433 75 S N 3.363 119.061 115.700 -0.004 0.000 2.549 75 S HA 0.022 4.487 4.470 -0.008 0.000 0.286 75 S C 0.516 175.221 174.600 0.175 0.000 1.314 75 S CA -0.326 57.883 58.200 0.015 0.000 1.062 75 S CB 0.288 63.530 63.200 0.069 0.000 0.865 75 S HN 0.626 nan 8.310 nan 0.000 0.498 76 Y N 2.320 122.707 120.300 0.145 0.000 2.242 76 Y HA 0.046 4.591 4.550 -0.008 0.000 0.291 76 Y C 1.658 177.714 175.900 0.259 0.000 1.137 76 Y CA 0.267 58.457 58.100 0.151 0.000 1.181 76 Y CB -0.810 37.704 38.460 0.090 0.000 0.989 76 Y HN 0.584 nan 8.280 nan 0.000 0.527 77 S N -0.337 115.559 115.700 0.326 0.000 2.654 77 S HA 0.345 4.810 4.470 -0.008 0.000 0.283 77 S C 0.290 174.829 174.600 -0.102 0.000 1.180 77 S CA -0.703 57.581 58.200 0.140 0.000 1.021 77 S CB 1.252 64.507 63.200 0.091 0.000 1.018 77 S HN 0.318 nan 8.310 nan 0.000 0.532 78 T N 0.224 114.569 114.554 -0.347 0.000 2.898 78 T HA 0.550 4.895 4.350 -0.008 0.000 0.301 78 T C -0.202 174.422 174.700 -0.128 0.000 1.049 78 T CA -0.413 61.451 62.100 -0.394 0.000 1.095 78 T CB -0.022 68.643 68.868 -0.338 0.000 0.976 78 T HN 0.486 nan 8.240 nan 0.000 0.539 79 M N 1.742 121.298 119.600 -0.073 0.000 2.518 79 M HA 0.360 4.835 4.480 -0.008 0.000 0.300 79 M C 0.126 176.437 176.300 0.018 0.000 1.175 79 M CA -0.908 54.392 55.300 0.000 0.000 0.890 79 M CB 2.602 35.223 32.600 0.036 0.000 1.710 79 M HN 0.766 nan 8.290 nan 0.000 0.453 80 S N 3.565 119.293 115.700 0.047 0.000 2.465 80 S HA 0.499 4.964 4.470 -0.008 0.000 0.280 80 S C -0.570 174.079 174.600 0.082 0.000 1.232 80 S CA -0.518 57.733 58.200 0.084 0.000 1.066 80 S CB -0.423 62.847 63.200 0.118 0.000 0.929 80 S HN 0.554 nan 8.310 nan 0.000 0.494 81 I N 1.847 122.453 120.570 0.060 0.000 3.145 81 I HA 0.729 4.894 4.170 -0.008 0.000 0.313 81 I C -0.837 175.296 176.117 0.028 0.000 1.122 81 I CA -0.843 60.426 61.300 -0.051 0.000 0.987 81 I CB 2.437 40.422 38.000 -0.024 0.000 1.236 81 I HN 0.323 nan 8.210 nan 0.000 0.453 82 T N 1.503 116.050 114.554 -0.011 0.000 2.841 82 T HA 0.349 4.694 4.350 -0.008 0.000 0.285 82 T C -1.152 173.603 174.700 0.091 0.000 0.991 82 T CA -0.404 61.764 62.100 0.112 0.000 0.966 82 T CB 1.159 70.164 68.868 0.228 0.000 0.962 82 T HN 0.495 nan 8.240 nan 0.000 0.438 83 D N 2.055 122.499 120.400 0.074 0.000 2.280 83 D HA 0.321 4.956 4.640 -0.008 0.000 0.243 83 D C -0.398 175.967 176.300 0.108 0.000 1.129 83 D CA -0.181 53.850 54.000 0.051 0.000 0.848 83 D CB 1.031 41.859 40.800 0.047 0.000 1.107 83 D HN 0.492 nan 8.370 nan 0.000 0.471 84 c N 3.387 122.041 118.600 0.090 0.000 2.264 84 c HA 0.526 5.091 4.570 -0.008 0.000 0.324 84 c C 0.601 174.800 174.090 0.183 0.000 1.267 84 c CA -0.818 55.591 56.329 0.133 0.000 1.618 84 c CB 0.040 42.560 42.510 0.017 0.000 2.278 84 c HN 0.481 nan 8.230 nan 0.000 0.499 85 R N 2.246 122.906 120.500 0.266 0.000 2.532 85 R HA 0.327 4.661 4.340 -0.008 0.000 0.297 85 R C -0.310 176.126 176.300 0.227 0.000 0.984 85 R CA -0.329 55.913 56.100 0.236 0.000 0.884 85 R CB 1.099 31.472 30.300 0.121 0.000 1.182 85 R HN 0.895 nan 8.270 nan 0.000 0.442 86 E N 2.197 122.455 120.200 0.097 0.000 2.442 86 E HA -0.036 4.309 4.350 -0.008 0.000 0.262 86 E C -0.313 176.213 176.600 -0.123 0.000 1.004 86 E CA 0.202 56.442 56.400 -0.266 0.000 0.928 86 E CB 0.728 30.259 29.700 -0.280 0.000 0.937 86 E HN 0.639 nan 8.360 nan 0.000 0.446 87 T N 0.966 115.428 114.554 -0.154 0.000 2.813 87 T HA 0.218 4.563 4.350 -0.008 0.000 0.297 87 T C 1.280 175.943 174.700 -0.063 0.000 1.036 87 T CA -0.328 61.730 62.100 -0.070 0.000 1.044 87 T CB 1.422 70.257 68.868 -0.055 0.000 0.993 87 T HN 0.520 nan 8.240 nan 0.000 0.535 88 G N 0.119 108.900 108.800 -0.033 0.000 2.471 88 G HA2 -0.108 3.847 3.960 -0.008 0.000 0.219 88 G HA3 -0.108 3.847 3.960 -0.008 0.000 0.219 88 G C 1.531 176.414 174.900 -0.028 0.000 1.125 88 G CA 0.688 45.773 45.100 -0.025 0.000 0.775 88 G HN 0.961 nan 8.290 nan 0.000 0.548 89 S N -0.768 114.912 115.700 -0.034 0.000 2.511 89 S HA 0.273 4.738 4.470 -0.008 0.000 0.214 89 S C 1.157 175.732 174.600 -0.041 0.000 0.997 89 S CA 0.415 58.597 58.200 -0.030 0.000 0.908 89 S CB 0.120 63.306 63.200 -0.023 0.000 0.803 89 S HN 0.202 nan 8.310 nan 0.000 0.504 90 S N 2.079 117.738 115.700 -0.068 0.000 2.552 90 S HA 0.234 4.699 4.470 -0.008 0.000 0.289 90 S C -0.365 174.205 174.600 -0.051 0.000 1.304 90 S CA -0.162 57.984 58.200 -0.090 0.000 1.063 90 S CB 0.164 63.252 63.200 -0.187 0.000 0.848 90 S HN 0.559 nan 8.310 nan 0.000 0.499 91 K N 4.457 124.841 120.400 -0.028 0.000 2.637 91 K HA 0.150 4.465 4.320 -0.008 0.000 0.248 91 K C -1.359 175.266 176.600 0.043 0.000 0.971 91 K CA -0.733 55.562 56.287 0.015 0.000 0.858 91 K CB 0.806 33.309 32.500 0.005 0.000 1.170 91 K HN 0.751 nan 8.250 nan 0.000 0.443 92 Y N 6.068 126.350 120.300 -0.030 0.000 2.904 92 Y HA -0.033 4.516 4.550 -0.001 0.000 0.336 92 Y C -1.404 174.490 175.900 -0.010 0.000 1.263 92 Y CA -0.376 57.716 58.100 -0.013 0.000 1.547 92 Y CB 0.852 39.309 38.460 -0.005 0.000 1.272 92 Y HN 0.555 nan 8.280 nan 0.000 0.596 93 P HA -0.010 nan 4.420 nan 0.000 0.249 93 P C -0.755 176.323 177.300 -0.369 0.000 1.229 93 P CA 0.593 63.101 63.100 -0.987 0.000 0.788 93 P CB 0.341 31.562 31.700 -0.799 0.000 1.072 94 N N 0.742 119.332 118.700 -0.182 0.000 3.034 94 N HA 0.100 4.835 4.740 -0.008 0.000 0.265 94 N C -0.379 175.105 175.510 -0.043 0.000 1.166 94 N CA -0.122 52.875 53.050 -0.088 0.000 1.081 94 N CB -0.126 38.319 38.487 -0.070 0.000 1.378 94 N HN 0.095 nan 8.380 nan 0.000 0.520 95 c N 1.391 119.990 118.600 -0.002 0.000 2.576 95 c HA 0.615 5.180 4.570 -0.008 0.000 0.401 95 c C 1.024 175.089 174.090 -0.043 0.000 1.314 95 c CA -0.716 55.607 56.329 -0.009 0.000 1.855 95 c CB -0.813 41.786 42.510 0.148 0.000 2.537 95 c HN 0.599 nan 8.230 nan 0.000 0.578 96 A N 3.533 126.215 122.820 -0.231 0.000 2.371 96 A HA 0.856 5.171 4.320 -0.008 0.000 0.311 96 A C -1.438 175.918 177.584 -0.381 0.000 1.068 96 A CA -0.377 51.569 52.037 -0.152 0.000 0.744 96 A CB 0.794 19.747 19.000 -0.078 0.000 1.239 96 A HN 0.805 nan 8.150 nan 0.000 0.435 97 Y N 1.050 121.369 120.300 0.032 0.000 2.512 97 Y HA 0.467 5.011 4.550 -0.010 0.000 0.348 97 Y C 0.200 176.128 175.900 0.048 0.000 0.990 97 Y CA -0.954 57.172 58.100 0.043 0.000 1.033 97 Y CB 2.030 40.523 38.460 0.055 0.000 1.259 97 Y HN 0.453 nan 8.280 nan 0.000 0.461 98 K N 1.845 122.364 120.400 0.199 0.000 2.201 98 K HA 0.387 4.702 4.320 -0.008 0.000 0.278 98 K C -0.699 176.005 176.600 0.173 0.000 1.027 98 K CA -0.341 56.033 56.287 0.146 0.000 0.909 98 K CB 1.382 33.939 32.500 0.095 0.000 1.062 98 K HN 0.636 nan 8.250 nan 0.000 0.465 99 T N 2.390 117.035 114.554 0.151 0.000 2.767 99 T HA 0.291 4.635 4.350 -0.008 0.000 0.288 99 T C -0.267 174.495 174.700 0.104 0.000 0.963 99 T CA -0.248 61.947 62.100 0.158 0.000 1.019 99 T CB 0.682 69.656 68.868 0.177 0.000 0.923 99 T HN 0.335 nan 8.240 nan 0.000 0.468 100 T N 4.481 119.093 114.554 0.096 0.000 2.847 100 T HA 0.303 4.648 4.350 -0.008 0.000 0.291 100 T C -0.148 174.581 174.700 0.049 0.000 0.998 100 T CA -0.808 61.329 62.100 0.062 0.000 0.967 100 T CB 1.233 70.137 68.868 0.060 0.000 0.954 100 T HN 0.498 nan 8.240 nan 0.000 0.441 101 Q N 1.655 121.469 119.800 0.023 0.000 2.332 101 Q HA 0.651 4.986 4.340 -0.008 0.000 0.263 101 Q C -0.227 175.788 176.000 0.026 0.000 0.979 101 Q CA -0.436 55.375 55.803 0.014 0.000 0.885 101 Q CB 1.051 29.778 28.738 -0.018 0.000 1.218 101 Q HN 0.810 nan 8.270 nan 0.000 0.405 102 A N 2.987 125.828 122.820 0.036 0.000 2.593 102 A HA 0.564 4.879 4.320 -0.008 0.000 0.290 102 A C -1.346 176.257 177.584 0.032 0.000 1.126 102 A CA -0.766 51.291 52.037 0.033 0.000 0.695 102 A CB 1.787 20.811 19.000 0.041 0.000 1.290 102 A HN 0.741 nan 8.150 nan 0.000 0.414 103 N N 0.893 119.605 118.700 0.019 0.000 2.576 103 N HA 0.408 5.143 4.740 -0.008 0.000 0.269 103 N C -1.495 174.003 175.510 -0.020 0.000 1.058 103 N CA -0.085 52.965 53.050 0.000 0.000 0.860 103 N CB 0.976 39.459 38.487 -0.008 0.000 1.249 103 N HN 0.617 nan 8.380 nan 0.000 0.525 104 K N 0.958 121.342 120.400 -0.027 0.000 2.533 104 K HA 0.338 4.653 4.320 -0.008 0.000 0.272 104 K C -0.925 175.633 176.600 -0.071 0.000 0.985 104 K CA -0.789 55.481 56.287 -0.028 0.000 0.876 104 K CB 2.020 34.557 32.500 0.062 0.000 1.452 104 K HN 0.404 nan 8.250 nan 0.000 0.439 105 H N 1.802 120.898 119.070 0.043 0.000 2.764 105 H HA 0.167 4.718 4.556 -0.008 0.000 0.341 105 H C 0.175 175.506 175.328 0.005 0.000 1.072 105 H CA 0.144 56.209 56.048 0.028 0.000 1.444 105 H CB 0.497 30.272 29.762 0.022 0.000 1.458 105 H HN 0.461 nan 8.280 nan 0.000 0.572 106 I N 0.488 121.111 120.570 0.087 0.000 2.498 106 I HA 0.489 4.654 4.170 -0.008 0.000 0.301 106 I C -0.409 175.607 176.117 -0.167 0.000 0.984 106 I CA -0.837 60.428 61.300 -0.059 0.000 1.204 106 I CB 1.346 39.358 38.000 0.022 0.000 1.362 106 I HN 0.328 nan 8.210 nan 0.000 0.471 107 I N 6.132 126.470 120.570 -0.387 0.000 2.418 107 I HA 0.500 4.665 4.170 -0.008 0.000 0.287 107 I C -0.428 175.419 176.117 -0.450 0.000 1.008 107 I CA -0.914 60.199 61.300 -0.313 0.000 1.104 107 I CB 1.902 39.762 38.000 -0.233 0.000 1.264 107 I HN 0.574 nan 8.210 nan 0.000 0.438 108 V N 2.628 122.386 119.914 -0.259 0.000 2.962 108 V HA 0.917 5.032 4.120 -0.008 0.000 0.313 108 V C -0.117 175.924 176.094 -0.089 0.000 1.099 108 V CA -0.777 61.388 62.300 -0.226 0.000 0.971 108 V CB 1.743 33.420 31.823 -0.242 0.000 1.028 108 V HN 0.747 nan 8.190 nan 0.000 0.430 109 A N 1.933 124.735 122.820 -0.029 0.000 2.309 109 A HA 0.736 5.051 4.320 -0.008 0.000 0.298 109 A C -0.034 177.476 177.584 -0.123 0.000 1.165 109 A CA -0.282 51.758 52.037 0.006 0.000 0.821 109 A CB 0.263 19.314 19.000 0.086 0.000 1.102 109 A HN 1.182 nan 8.150 nan 0.000 0.500 110 c N 1.304 119.811 118.600 -0.155 0.000 2.456 110 c HA 0.882 5.447 4.570 -0.008 0.000 0.325 110 c C 0.152 173.943 174.090 -0.497 0.000 1.217 110 c CA -0.378 55.645 56.329 -0.510 0.000 1.687 110 c CB 0.825 42.748 42.510 -0.979 0.000 2.270 110 c HN 1.008 nan 8.230 nan 0.000 0.499 111 E N 0.260 120.189 120.200 -0.452 0.000 2.401 111 E HA 0.544 4.889 4.350 -0.008 0.000 0.280 111 E C -0.287 176.317 176.600 0.006 0.000 1.039 111 E CA 0.290 56.639 56.400 -0.086 0.000 0.814 111 E CB 2.039 31.727 29.700 -0.020 0.000 1.275 111 E HN 1.401 nan 8.360 nan 0.000 0.448 112 G N 2.110 111.006 108.800 0.160 0.000 2.685 112 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.387 112 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.387 112 G C -1.069 173.914 174.900 0.139 0.000 1.324 112 G CA -0.235 44.931 45.100 0.109 0.000 0.878 112 G HN 0.625 nan 8.290 nan 0.000 0.527 113 N N 1.039 119.785 118.700 0.076 0.000 2.540 113 N HA 0.532 5.267 4.740 -0.008 0.000 0.275 113 N C -1.821 173.712 175.510 0.039 0.000 1.053 113 N CA -1.137 51.948 53.050 0.059 0.000 0.876 113 N CB 1.229 39.737 38.487 0.037 0.000 1.284 113 N HN 0.679 nan 8.380 nan 0.000 0.518 114 P HA 0.005 nan 4.420 nan 0.000 0.270 114 P C -1.166 176.184 177.300 0.083 0.000 1.223 114 P CA -0.027 63.103 63.100 0.051 0.000 0.785 114 P CB 0.657 32.373 31.700 0.027 0.000 0.923 115 Y N 2.458 122.720 120.300 -0.062 0.000 2.613 115 Y HA 0.351 4.896 4.550 -0.008 0.000 0.354 115 Y C 0.099 175.926 175.900 -0.121 0.000 1.063 115 Y CA -0.356 57.691 58.100 -0.087 0.000 1.384 115 Y CB -0.291 38.108 38.460 -0.101 0.000 1.199 115 Y HN 0.243 nan 8.280 nan 0.000 0.517 116 V N 3.837 123.580 119.914 -0.286 0.000 3.102 116 V HA 0.756 4.871 4.120 -0.008 0.000 0.312 116 V C -2.963 172.880 176.094 -0.417 0.000 1.135 116 V CA -3.362 58.762 62.300 -0.294 0.000 1.022 116 V CB 1.998 33.729 31.823 -0.153 0.000 1.056 116 V HN 0.430 nan 8.190 nan 0.000 0.436 117 P HA 0.301 nan 4.420 nan 0.000 0.268 117 P C 0.403 177.306 177.300 -0.662 0.000 1.204 117 P CA 0.279 62.924 63.100 -0.758 0.000 0.768 117 P CB 0.978 31.869 31.700 -1.349 0.000 0.842 118 V N -0.737 118.951 119.914 -0.377 0.000 3.398 118 V HA 0.338 4.453 4.120 -0.008 0.000 0.298 118 V C 0.130 176.351 176.094 0.212 0.000 1.496 118 V CA 0.334 62.605 62.300 -0.048 0.000 1.044 118 V CB -0.591 31.220 31.823 -0.019 0.000 0.880 118 V HN 0.631 nan 8.190 nan 0.000 0.443 119 H N -0.327 118.790 119.070 0.077 0.000 3.086 119 H HA 0.395 4.946 4.556 -0.008 0.000 0.353 119 H C -2.390 173.085 175.328 0.246 0.000 1.134 119 H CA -0.518 55.667 56.048 0.228 0.000 1.248 119 H CB 2.414 32.228 29.762 0.087 0.000 1.878 119 H HN 0.189 nan 8.280 nan 0.000 0.527 120 F N 4.719 124.388 119.950 -0.468 0.000 2.391 120 F HA 0.147 4.670 4.527 -0.007 0.000 0.359 120 F C 0.691 176.010 175.800 -0.802 0.000 1.122 120 F CA -0.149 57.514 58.000 -0.562 0.000 1.120 120 F CB 0.871 39.263 39.000 -1.013 0.000 1.142 120 F HN 0.673 nan 8.300 nan 0.000 0.483 121 D N 3.560 123.514 120.400 -0.744 0.000 2.197 121 D HA 0.355 4.990 4.640 -0.008 0.000 0.212 121 D C -0.240 175.917 176.300 -0.238 0.000 0.963 121 D CA 1.225 55.021 54.000 -0.339 0.000 0.864 121 D CB 0.445 41.174 40.800 -0.117 0.000 1.009 121 D HN 0.594 nan 8.370 nan 0.000 0.479 122 A N -1.164 121.369 122.820 -0.478 0.000 2.549 122 A HA 0.547 4.862 4.320 -0.008 0.000 0.291 122 A C -1.293 176.147 177.584 -0.240 0.000 1.034 122 A CA -0.325 51.605 52.037 -0.178 0.000 0.655 122 A CB 0.668 19.619 19.000 -0.083 0.000 1.299 122 A HN 0.128 nan 8.150 nan 0.000 0.427 123 S N -0.285 115.451 115.700 0.060 0.000 2.503 123 S HA 0.881 5.346 4.470 -0.008 0.000 0.301 123 S C -0.032 174.610 174.600 0.070 0.000 1.087 123 S CA 0.039 58.292 58.200 0.087 0.000 1.042 123 S CB 1.133 64.457 63.200 0.207 0.000 1.043 123 S HN 2.265 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.967 119.914 0.088 0.000 2.409 124 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 124 V CA 0.000 62.355 62.300 0.093 0.000 1.235 124 V CB 0.000 31.846 31.823 0.039 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556