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 3l70_1_T DATA FIRST_RESID 2 DATA SEQUENCE IHFGNLARVR HIITYSLSPF EQRAIPNIFS DALPNVWRRF SSQVFKVAPP DATA SEQUENCE FLGAYLLYSW GTQEFERLKR KNPADYEND 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.004 176.117 -0.189 0.000 1.063 2 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 2 I CB 0.000 37.954 38.000 -0.076 0.000 1.214 3 H N 4.228 123.291 119.070 -0.013 0.000 3.650 3 H HA 0.361 4.917 4.556 0.000 0.000 0.260 3 H C -0.912 174.317 175.328 -0.165 0.000 1.194 3 H CA 0.092 56.076 56.048 -0.106 0.000 1.135 3 H CB 0.843 30.497 29.762 -0.181 0.000 1.612 3 H HN 0.386 nan 8.280 nan 0.000 0.703 4 F N 0.730 120.737 119.950 0.095 0.000 2.332 4 F HA 0.445 4.972 4.527 -0.000 0.000 0.368 4 F C 1.088 176.904 175.800 0.027 0.000 1.110 4 F CA 0.387 58.420 58.000 0.054 0.000 1.087 4 F CB 1.668 40.690 39.000 0.037 0.000 1.235 4 F HN 0.266 nan 8.300 nan 0.000 0.470 5 G N 2.454 111.398 108.800 0.240 0.000 2.367 5 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.181 5 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.181 5 G C 0.355 175.300 174.900 0.075 0.000 1.000 5 G CA -0.407 44.772 45.100 0.133 0.000 0.693 5 G HN 0.524 nan 8.290 nan 0.000 0.480 6 N N 0.326 119.065 118.700 0.065 0.000 2.177 6 N HA 0.285 5.025 4.740 -0.000 0.000 0.218 6 N C 1.879 177.410 175.510 0.035 0.000 1.182 6 N CA -0.011 53.059 53.050 0.034 0.000 0.882 6 N CB 0.634 39.126 38.487 0.009 0.000 1.052 6 N HN 0.373 nan 8.380 nan 0.000 0.519 7 L N 0.486 121.734 121.223 0.041 0.000 1.982 7 L HA 0.169 4.509 4.340 -0.000 0.000 0.206 7 L C 0.933 177.810 176.870 0.012 0.000 1.078 7 L CA 0.964 55.816 54.840 0.020 0.000 0.749 7 L CB -0.143 41.915 42.059 -0.001 0.000 0.894 7 L HN 0.065 nan 8.230 nan 0.000 0.436 8 A N -0.781 122.048 122.820 0.016 0.000 2.549 8 A HA 0.615 4.935 4.320 -0.000 0.000 0.297 8 A C -1.019 176.565 177.584 0.001 0.000 1.061 8 A CA -0.600 51.440 52.037 0.006 0.000 0.690 8 A CB 1.310 20.311 19.000 0.002 0.000 1.287 8 A HN 0.130 nan 8.150 nan 0.000 0.402 9 R N 0.995 121.490 120.500 -0.008 0.000 2.296 9 R HA 0.514 4.854 4.340 -0.000 0.000 0.323 9 R C -1.423 174.859 176.300 -0.031 0.000 1.067 9 R CA 0.411 56.500 56.100 -0.020 0.000 0.946 9 R CB 0.110 30.398 30.300 -0.020 0.000 0.991 9 R HN 0.475 nan 8.270 nan 0.000 0.448 10 V N 6.258 126.145 119.914 -0.044 0.000 2.638 10 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 10 V C -0.328 175.696 176.094 -0.116 0.000 1.052 10 V CA -0.793 61.472 62.300 -0.059 0.000 0.885 10 V CB 1.959 33.763 31.823 -0.033 0.000 0.999 10 V HN 0.794 nan 8.190 nan 0.000 0.424 11 R N 2.208 122.603 120.500 -0.176 0.000 2.744 11 R HA 0.603 4.943 4.340 -0.000 0.000 0.279 11 R C -0.292 175.806 176.300 -0.337 0.000 0.977 11 R CA -1.013 54.853 56.100 -0.389 0.000 0.906 11 R CB 1.588 31.481 30.300 -0.677 0.000 1.197 11 R HN 0.994 nan 8.270 nan 0.000 0.463 12 H N 0.083 119.151 119.070 -0.004 0.000 2.862 12 H HA -0.156 4.400 4.556 -0.000 0.000 0.290 12 H C -0.585 174.739 175.328 -0.007 0.000 1.211 12 H CA 0.383 56.428 56.048 -0.004 0.000 1.140 12 H CB -1.407 28.357 29.762 0.002 0.000 1.341 12 H HN 0.410 nan 8.280 nan 0.000 0.392 13 I N 1.561 122.162 120.570 0.050 0.000 2.406 13 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 13 I C 0.359 176.460 176.117 -0.027 0.000 0.999 13 I CA -0.669 60.645 61.300 0.022 0.000 1.124 13 I CB 1.557 39.561 38.000 0.006 0.000 1.289 13 I HN 0.101 nan 8.210 nan 0.000 0.441 14 I N 5.183 125.721 120.570 -0.053 0.000 2.493 14 I HA 0.467 4.637 4.170 -0.000 0.000 0.298 14 I C -0.036 175.912 176.117 -0.282 0.000 0.998 14 I CA -0.417 60.766 61.300 -0.195 0.000 1.137 14 I CB 2.256 40.127 38.000 -0.215 0.000 1.310 14 I HN 0.561 nan 8.210 nan 0.000 0.445 15 T N 1.354 115.652 114.554 -0.428 0.000 2.900 15 T HA 0.660 5.010 4.350 -0.000 0.000 0.295 15 T C -1.167 173.238 174.700 -0.492 0.000 1.044 15 T CA -0.801 61.111 62.100 -0.312 0.000 0.995 15 T CB 1.502 70.304 68.868 -0.111 0.000 1.072 15 T HN 0.299 nan 8.240 nan 0.000 0.473 16 Y N 0.136 120.441 120.300 0.008 0.000 2.391 16 Y HA 0.730 5.280 4.550 0.000 0.000 0.341 16 Y C 0.191 176.095 175.900 0.005 0.000 0.965 16 Y CA -0.884 57.220 58.100 0.007 0.000 1.067 16 Y CB 2.592 41.057 38.460 0.008 0.000 1.199 16 Y HN 0.874 nan 8.280 nan 0.000 0.450 17 S N 3.049 118.832 115.700 0.138 0.000 2.564 17 S HA 0.706 5.176 4.470 -0.000 0.000 0.274 17 S C -1.263 173.378 174.600 0.067 0.000 1.124 17 S CA -0.925 57.324 58.200 0.081 0.000 0.869 17 S CB 1.647 64.872 63.200 0.041 0.000 1.105 17 S HN 0.469 nan 8.310 nan 0.000 0.472 18 L N 1.449 122.700 121.223 0.047 0.000 2.330 18 L HA 0.589 4.929 4.340 -0.000 0.000 0.271 18 L C 0.754 177.643 176.870 0.032 0.000 1.013 18 L CA -0.783 54.083 54.840 0.043 0.000 0.816 18 L CB 1.911 43.991 42.059 0.036 0.000 1.287 18 L HN 0.758 nan 8.230 nan 0.000 0.435 19 S N 1.570 117.300 115.700 0.051 0.000 2.569 19 S HA 0.104 4.574 4.470 -0.000 0.000 0.274 19 S C -1.770 172.832 174.600 0.003 0.000 1.353 19 S CA -0.558 57.681 58.200 0.065 0.000 1.023 19 S CB 0.774 64.064 63.200 0.150 0.000 0.876 19 S HN 0.420 nan 8.310 nan 0.000 0.540 20 P HA 0.129 nan 4.420 nan 0.000 0.231 20 P C 0.360 177.460 177.300 -0.334 0.000 1.168 20 P CA 0.775 63.711 63.100 -0.273 0.000 0.779 20 P CB 0.020 31.452 31.700 -0.447 0.000 0.844 21 F N -0.301 119.653 119.950 0.006 0.000 2.780 21 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 21 F C 1.966 177.770 175.800 0.006 0.000 1.146 21 F CA 0.721 58.725 58.000 0.005 0.000 1.428 21 F CB -0.353 38.650 39.000 0.004 0.000 1.115 21 F HN -0.089 nan 8.300 nan 0.000 0.583 22 E N 0.322 120.602 120.200 0.134 0.000 2.415 22 E HA 0.029 4.379 4.350 -0.000 0.000 0.197 22 E C 0.633 177.260 176.600 0.045 0.000 1.007 22 E CA 0.230 56.682 56.400 0.087 0.000 0.890 22 E CB 0.028 29.772 29.700 0.072 0.000 0.891 22 E HN 0.542 nan 8.360 nan 0.000 0.496 23 Q N 0.212 120.022 119.800 0.018 0.000 2.486 23 Q HA 0.553 4.893 4.340 -0.000 0.000 0.274 23 Q C -0.275 175.717 176.000 -0.014 0.000 1.076 23 Q CA -0.941 54.862 55.803 0.000 0.000 0.872 23 Q CB 1.362 30.094 28.738 -0.009 0.000 1.383 23 Q HN -0.204 nan 8.270 nan 0.000 0.478 24 R N -0.137 120.355 120.500 -0.013 0.000 2.297 24 R HA 0.423 4.763 4.340 -0.000 0.000 0.308 24 R C 0.498 176.779 176.300 -0.031 0.000 1.029 24 R CA 0.218 56.309 56.100 -0.016 0.000 0.929 24 R CB 1.179 31.476 30.300 -0.005 0.000 1.046 24 R HN 0.859 nan 8.270 nan 0.000 0.461 25 A N 3.926 126.723 122.820 -0.039 0.000 1.902 25 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 25 A C 1.113 178.673 177.584 -0.040 0.000 1.181 25 A CA 1.085 53.093 52.037 -0.048 0.000 0.623 25 A CB -0.158 18.813 19.000 -0.048 0.000 0.818 25 A HN 0.670 nan 8.150 nan 0.000 0.443 26 I N 1.237 121.786 120.570 -0.035 0.000 2.750 26 I HA 0.235 4.405 4.170 -0.000 0.000 0.279 26 I C -2.549 173.545 176.117 -0.039 0.000 1.206 26 I CA -1.660 59.615 61.300 -0.042 0.000 1.101 26 I CB 1.375 39.346 38.000 -0.049 0.000 1.431 26 I HN 0.141 nan 8.210 nan 0.000 0.551 27 P HA 0.226 nan 4.420 nan 0.000 0.277 27 P C -0.428 176.856 177.300 -0.027 0.000 1.240 27 P CA -0.178 62.910 63.100 -0.020 0.000 0.798 27 P CB 0.616 32.309 31.700 -0.011 0.000 0.979 28 N N 1.169 119.864 118.700 -0.008 0.000 2.686 28 N HA -0.183 4.557 4.740 -0.000 0.000 0.261 28 N C 1.209 176.689 175.510 -0.050 0.000 1.001 28 N CA 0.439 53.490 53.050 0.002 0.000 0.764 28 N CB -1.692 36.803 38.487 0.012 0.000 0.898 28 N HN 0.510 nan 8.380 nan 0.000 0.544 29 I N -0.936 119.552 120.570 -0.137 0.000 2.208 29 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 29 I C 1.790 177.643 176.117 -0.441 0.000 1.097 29 I CA 1.790 62.879 61.300 -0.351 0.000 1.363 29 I CB -0.253 37.387 38.000 -0.601 0.000 1.051 29 I HN 0.151 nan 8.210 nan 0.000 0.413 30 F N 0.421 120.375 119.950 0.005 0.000 2.387 30 F HA -0.078 4.449 4.527 0.000 0.000 0.294 30 F C 2.782 178.587 175.800 0.008 0.000 1.093 30 F CA 0.914 58.916 58.000 0.004 0.000 1.420 30 F CB -0.403 38.595 39.000 -0.003 0.000 1.086 30 F HN 0.024 nan 8.300 nan 0.000 0.531 31 S N -1.342 114.452 115.700 0.156 0.000 2.436 31 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 31 S C 1.249 175.885 174.600 0.060 0.000 1.014 31 S CA 1.346 59.605 58.200 0.098 0.000 0.950 31 S CB -0.073 63.174 63.200 0.078 0.000 0.784 31 S HN 0.387 nan 8.310 nan 0.000 0.504 32 D N 0.725 121.146 120.400 0.034 0.000 2.871 32 D HA 0.436 5.076 4.640 -0.000 0.000 0.291 32 D C 1.949 178.255 176.300 0.009 0.000 1.150 32 D CA 0.718 54.731 54.000 0.022 0.000 0.999 32 D CB -0.408 40.399 40.800 0.012 0.000 1.452 32 D HN 0.223 nan 8.370 nan 0.000 0.465 33 A N 1.611 124.414 122.820 -0.028 0.000 1.836 33 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 33 A C 2.324 179.897 177.584 -0.018 0.000 1.214 33 A CA 1.940 53.950 52.037 -0.045 0.000 0.636 33 A CB -1.352 17.583 19.000 -0.108 0.000 0.847 33 A HN 0.336 nan 8.150 nan 0.000 0.451 34 L N -0.299 120.897 121.223 -0.044 0.000 1.997 34 L HA -0.205 4.135 4.340 -0.000 0.000 0.216 34 L C -0.183 176.752 176.870 0.108 0.000 1.074 34 L CA 2.157 57.008 54.840 0.018 0.000 0.763 34 L CB -1.981 40.081 42.059 0.005 0.000 0.890 34 L HN 0.265 nan 8.230 nan 0.000 0.434 35 P HA -0.181 nan 4.420 nan 0.000 0.216 35 P C 1.222 178.631 177.300 0.183 0.000 1.157 35 P CA 1.522 64.716 63.100 0.158 0.000 0.880 35 P CB -0.107 31.659 31.700 0.110 0.000 0.791 36 N N -0.826 117.938 118.700 0.108 0.000 2.166 36 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 36 N C 1.693 177.251 175.510 0.079 0.000 1.019 36 N CA 1.133 54.230 53.050 0.079 0.000 0.856 36 N CB -0.645 37.867 38.487 0.041 0.000 0.993 36 N HN -0.001 nan 8.380 nan 0.000 0.426 37 V N 1.122 121.090 119.914 0.090 0.000 2.287 37 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 37 V C 2.152 178.327 176.094 0.135 0.000 1.053 37 V CA 1.492 63.844 62.300 0.086 0.000 1.027 37 V CB -0.686 31.182 31.823 0.075 0.000 0.646 37 V HN 0.526 nan 8.190 nan 0.000 0.447 38 W N 1.472 122.797 121.300 0.042 0.000 2.355 38 W HA -0.223 4.437 4.660 -0.000 0.000 0.309 38 W C 2.730 179.322 176.519 0.121 0.000 1.206 38 W CA 2.156 59.549 57.345 0.081 0.000 1.284 38 W CB -0.307 29.185 29.460 0.052 0.000 1.145 38 W HN 0.171 nan 8.180 nan 0.000 0.502 39 R N 0.711 121.222 120.500 0.019 0.000 2.096 39 R HA -0.227 4.113 4.340 -0.000 0.000 0.240 39 R C 2.450 178.658 176.300 -0.155 0.000 1.139 39 R CA 2.151 58.207 56.100 -0.073 0.000 0.952 39 R CB -0.515 29.805 30.300 0.034 0.000 0.854 39 R HN 0.191 nan 8.270 nan 0.000 0.436 40 R N -0.635 119.814 120.500 -0.085 0.000 2.073 40 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 40 R C 2.303 178.514 176.300 -0.148 0.000 1.134 40 R CA 1.638 57.685 56.100 -0.088 0.000 0.952 40 R CB -0.612 29.670 30.300 -0.030 0.000 0.850 40 R HN 0.267 nan 8.270 nan 0.000 0.433 41 F N 2.021 121.781 119.950 -0.316 0.000 2.069 41 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 41 F C 2.267 177.751 175.800 -0.528 0.000 1.113 41 F CA 1.683 59.448 58.000 -0.391 0.000 1.214 41 F CB -0.361 38.378 39.000 -0.435 0.000 0.978 41 F HN -0.131 nan 8.300 nan 0.000 0.474 42 S N 0.266 115.536 115.700 -0.716 0.000 2.359 42 S HA -0.288 4.182 4.470 -0.000 0.000 0.222 42 S C 2.233 176.524 174.600 -0.514 0.000 1.038 42 S CA 1.956 59.713 58.200 -0.738 0.000 1.051 42 S CB -1.130 61.697 63.200 -0.622 0.000 0.944 42 S HN 0.651 nan 8.310 nan 0.000 0.433 43 S N 0.759 116.258 115.700 -0.335 0.000 2.465 43 S HA -0.100 4.370 4.470 -0.000 0.000 0.241 43 S C 1.648 176.105 174.600 -0.237 0.000 1.000 43 S CA 0.853 58.928 58.200 -0.208 0.000 0.964 43 S CB -0.235 62.882 63.200 -0.138 0.000 0.763 43 S HN 0.345 nan 8.310 nan 0.000 0.512 44 Q N 0.241 119.821 119.800 -0.367 0.000 2.423 44 Q HA 0.276 4.616 4.340 -0.000 0.000 0.231 44 Q C 2.421 178.137 176.000 -0.472 0.000 0.894 44 Q CA 0.709 56.304 55.803 -0.345 0.000 0.938 44 Q CB -0.455 28.113 28.738 -0.284 0.000 1.079 44 Q HN 0.498 nan 8.270 nan 0.000 0.552 45 V N 1.175 120.602 119.914 -0.811 0.000 2.313 45 V HA -0.274 3.846 4.120 -0.000 0.000 0.253 45 V C 1.796 177.481 176.094 -0.681 0.000 1.070 45 V CA 1.917 63.653 62.300 -0.941 0.000 1.057 45 V CB -0.784 30.171 31.823 -1.448 0.000 0.653 45 V HN 0.185 nan 8.190 nan 0.000 0.450 46 F N -0.061 119.736 119.950 -0.254 0.000 2.802 46 F HA 0.097 4.624 4.527 -0.000 0.000 0.300 46 F C 2.030 177.740 175.800 -0.149 0.000 1.168 46 F CA 0.562 58.463 58.000 -0.165 0.000 1.433 46 F CB -0.520 38.402 39.000 -0.130 0.000 1.115 46 F HN 0.142 nan 8.300 nan 0.000 0.582 47 K N -0.690 119.665 120.400 -0.075 0.000 2.262 47 K HA 0.092 4.412 4.320 -0.000 0.000 0.200 47 K C 1.931 178.429 176.600 -0.169 0.000 1.058 47 K CA 0.603 56.834 56.287 -0.094 0.000 0.974 47 K CB 0.013 32.448 32.500 -0.108 0.000 0.910 47 K HN 0.009 nan 8.250 nan 0.000 0.484 48 V N 1.416 121.183 119.914 -0.245 0.000 2.283 48 V HA -0.111 4.009 4.120 -0.000 0.000 0.239 48 V C 2.268 178.128 176.094 -0.390 0.000 1.035 48 V CA 1.878 63.959 62.300 -0.366 0.000 1.018 48 V CB -0.664 30.949 31.823 -0.349 0.000 0.658 48 V HN 0.292 nan 8.190 nan 0.000 0.459 49 A N 0.941 123.615 122.820 -0.242 0.000 1.881 49 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 49 A C 0.549 178.128 177.584 -0.008 0.000 1.215 49 A CA 2.715 54.698 52.037 -0.091 0.000 0.648 49 A CB -2.233 16.724 19.000 -0.072 0.000 0.832 49 A HN 0.513 nan 8.150 nan 0.000 0.455 50 P HA -0.231 nan 4.420 nan 0.000 0.216 50 P C -1.249 176.090 177.300 0.065 0.000 1.151 50 P CA 3.053 66.181 63.100 0.046 0.000 0.953 50 P CB -0.969 30.750 31.700 0.030 0.000 0.789 51 P HA -0.172 nan 4.420 nan 0.000 0.218 51 P C 1.597 179.052 177.300 0.259 0.000 1.149 51 P CA 1.636 64.787 63.100 0.085 0.000 0.817 51 P CB -0.541 31.166 31.700 0.011 0.000 0.785 52 F N -0.619 119.357 119.950 0.044 0.000 2.186 52 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 52 F C 2.437 178.296 175.800 0.099 0.000 1.090 52 F CA 0.020 58.054 58.000 0.056 0.000 1.307 52 F CB -0.421 38.597 39.000 0.031 0.000 1.019 52 F HN -0.114 nan 8.300 nan 0.000 0.489 53 L N 0.770 122.169 121.223 0.294 0.000 2.027 53 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 53 L C 2.382 179.404 176.870 0.253 0.000 1.074 53 L CA 2.168 57.152 54.840 0.240 0.000 0.745 53 L CB -1.435 40.727 42.059 0.172 0.000 0.898 53 L HN 0.015 nan 8.230 nan 0.000 0.433 54 G N -0.841 108.077 108.800 0.197 0.000 2.440 54 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 54 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 54 G C 1.619 176.624 174.900 0.175 0.000 1.154 54 G CA 1.028 46.222 45.100 0.158 0.000 0.767 54 G HN 0.684 nan 8.290 nan 0.000 0.552 55 A N 0.226 123.166 122.820 0.200 0.000 1.873 55 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 55 A C 2.226 179.932 177.584 0.204 0.000 1.193 55 A CA 1.924 54.068 52.037 0.178 0.000 0.629 55 A CB -0.894 18.202 19.000 0.160 0.000 0.826 55 A HN 0.512 nan 8.150 nan 0.000 0.447 56 Y N 0.725 121.104 120.300 0.131 0.000 2.114 56 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 56 Y C 1.987 178.029 175.900 0.237 0.000 1.165 56 Y CA 2.020 60.221 58.100 0.168 0.000 1.148 56 Y CB -0.436 38.098 38.460 0.124 0.000 0.972 56 Y HN 0.251 nan 8.280 nan 0.000 0.504 57 L N -0.845 120.455 121.223 0.128 0.000 1.970 57 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 57 L C 2.482 179.381 176.870 0.049 0.000 1.071 57 L CA 1.449 56.318 54.840 0.049 0.000 0.751 57 L CB -1.129 41.009 42.059 0.132 0.000 0.889 57 L HN 0.325 nan 8.230 nan 0.000 0.432 58 L N -0.727 120.561 121.223 0.108 0.000 2.089 58 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 58 L C 2.494 179.467 176.870 0.172 0.000 1.079 58 L CA 1.866 56.800 54.840 0.157 0.000 0.758 58 L CB -0.816 41.322 42.059 0.132 0.000 0.891 58 L HN 0.254 nan 8.230 nan 0.000 0.433 59 Y N -0.207 120.078 120.300 -0.026 0.000 2.089 59 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 59 Y C 2.653 178.473 175.900 -0.132 0.000 1.139 59 Y CA 2.003 60.051 58.100 -0.086 0.000 1.123 59 Y CB -0.825 37.550 38.460 -0.142 0.000 0.980 59 Y HN 0.241 nan 8.280 nan 0.000 0.493 60 S N 0.177 115.602 115.700 -0.459 0.000 2.365 60 S HA -0.270 4.200 4.470 -0.000 0.000 0.225 60 S C 1.567 176.007 174.600 -0.267 0.000 1.039 60 S CA 1.517 59.432 58.200 -0.475 0.000 1.033 60 S CB -1.068 61.904 63.200 -0.380 0.000 0.887 60 S HN 0.758 nan 8.310 nan 0.000 0.447 61 W N 2.265 123.431 121.300 -0.223 0.000 2.289 61 W HA -0.169 4.491 4.660 -0.000 0.000 0.328 61 W C 2.441 178.878 176.519 -0.136 0.000 1.241 61 W CA 1.757 59.022 57.345 -0.133 0.000 1.221 61 W CB -1.307 28.106 29.460 -0.079 0.000 1.175 61 W HN 0.267 nan 8.180 nan 0.000 0.457 62 G N -0.622 108.024 108.800 -0.256 0.000 2.545 62 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.222 62 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.222 62 G C 1.371 175.993 174.900 -0.462 0.000 1.126 62 G CA 1.951 46.752 45.100 -0.498 0.000 0.754 62 G HN 0.397 nan 8.290 nan 0.000 0.583 63 T N 0.581 114.862 114.554 -0.455 0.000 2.770 63 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 63 T C 2.489 177.040 174.700 -0.248 0.000 1.039 63 T CA 1.494 63.378 62.100 -0.360 0.000 1.142 63 T CB -0.211 68.328 68.868 -0.548 0.000 0.868 63 T HN 0.415 nan 8.240 nan 0.000 0.435 64 Q N 0.543 120.154 119.800 -0.316 0.000 2.084 64 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 64 Q C 2.405 178.230 176.000 -0.291 0.000 0.978 64 Q CA 1.360 57.016 55.803 -0.245 0.000 0.844 64 Q CB -0.182 28.434 28.738 -0.204 0.000 0.898 64 Q HN 0.413 nan 8.270 nan 0.000 0.426 65 E N 0.732 120.622 120.200 -0.516 0.000 2.153 65 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 65 E C 1.432 177.861 176.600 -0.286 0.000 0.988 65 E CA 0.939 57.014 56.400 -0.541 0.000 0.811 65 E CB -0.258 28.732 29.700 -1.184 0.000 0.746 65 E HN 0.335 nan 8.360 nan 0.000 0.466 66 F N 1.099 120.820 119.950 -0.382 0.000 2.206 66 F HA 0.000 4.527 4.527 0.000 0.000 0.298 66 F C 1.860 177.557 175.800 -0.171 0.000 1.090 66 F CA 1.290 59.144 58.000 -0.245 0.000 1.323 66 F CB 0.077 38.945 39.000 -0.221 0.000 1.028 66 F HN 0.005 nan 8.300 nan 0.000 0.492 67 E N 0.113 120.168 120.200 -0.242 0.000 2.112 67 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 67 E C 2.344 178.804 176.600 -0.233 0.000 0.979 67 E CA 0.516 56.752 56.400 -0.273 0.000 0.814 67 E CB -0.469 29.146 29.700 -0.143 0.000 0.762 67 E HN 0.416 nan 8.360 nan 0.000 0.460 68 R N 0.860 121.247 120.500 -0.189 0.000 2.120 68 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 68 R C 2.246 178.459 176.300 -0.145 0.000 1.123 68 R CA 0.690 56.706 56.100 -0.140 0.000 0.975 68 R CB -0.111 30.117 30.300 -0.119 0.000 0.866 68 R HN 0.132 nan 8.270 nan 0.000 0.446 69 L N 0.223 121.334 121.223 -0.188 0.000 2.465 69 L HA -0.054 4.286 4.340 -0.000 0.000 0.224 69 L C 1.916 178.669 176.870 -0.195 0.000 1.145 69 L CA 0.891 55.631 54.840 -0.166 0.000 0.834 69 L CB -0.082 41.885 42.059 -0.152 0.000 0.944 69 L HN 0.127 nan 8.230 nan 0.000 0.451 70 K N -0.541 119.708 120.400 -0.253 0.000 2.262 70 K HA 0.069 4.389 4.320 -0.000 0.000 0.200 70 K C 0.687 177.209 176.600 -0.130 0.000 1.049 70 K CA -0.068 56.084 56.287 -0.226 0.000 0.979 70 K CB 0.314 32.635 32.500 -0.297 0.000 0.773 70 K HN 0.141 nan 8.250 nan 0.000 0.474 71 R N 2.443 122.876 120.500 -0.111 0.000 2.774 71 R HA 0.041 4.381 4.340 -0.000 0.000 0.269 71 R C 0.295 176.574 176.300 -0.035 0.000 1.068 71 R CA 0.186 56.249 56.100 -0.063 0.000 1.180 71 R CB 0.065 30.330 30.300 -0.058 0.000 1.077 71 R HN 0.189 nan 8.270 nan 0.000 0.513 72 K N 0.133 120.536 120.400 0.004 0.000 2.123 72 K HA 0.268 4.588 4.320 -0.000 0.000 0.259 72 K C -0.387 176.229 176.600 0.027 0.000 0.960 72 K CA -0.726 55.587 56.287 0.044 0.000 0.872 72 K CB 1.034 33.623 32.500 0.148 0.000 1.079 72 K HN 0.270 nan 8.250 nan 0.000 0.440 73 N N 3.259 121.950 118.700 -0.015 0.000 2.462 73 N HA 0.164 4.904 4.740 -0.000 0.000 0.242 73 N C -1.757 173.713 175.510 -0.066 0.000 1.010 73 N CA -2.428 50.594 53.050 -0.047 0.000 0.939 73 N CB 1.107 39.545 38.487 -0.081 0.000 1.127 73 N HN 0.436 nan 8.380 nan 0.000 0.509 74 P HA -0.198 nan 4.420 nan 0.000 0.221 74 P C 0.430 177.714 177.300 -0.027 0.000 1.141 74 P CA 0.833 63.971 63.100 0.064 0.000 0.794 74 P CB 0.108 31.846 31.700 0.063 0.000 0.764 75 A N -0.300 122.472 122.820 -0.080 0.000 2.258 75 A HA -0.056 4.264 4.320 -0.000 0.000 0.206 75 A C 1.358 178.837 177.584 -0.176 0.000 1.222 75 A CA 0.813 52.794 52.037 -0.094 0.000 0.822 75 A CB -0.709 18.250 19.000 -0.069 0.000 0.804 75 A HN 0.106 nan 8.150 nan 0.000 0.483 76 D N -2.300 117.885 120.400 -0.360 0.000 2.474 76 D HA 0.128 4.768 4.640 -0.000 0.000 0.213 76 D C 0.043 175.994 176.300 -0.581 0.000 1.120 76 D CA 0.426 54.109 54.000 -0.529 0.000 0.836 76 D CB 0.191 40.532 40.800 -0.765 0.000 1.019 76 D HN 0.693 nan 8.370 nan 0.000 0.507 77 Y N 0.534 120.829 120.300 -0.009 0.000 2.527 77 Y HA 0.263 4.813 4.550 -0.000 0.000 0.247 77 Y C 1.662 177.558 175.900 -0.007 0.000 1.138 77 Y CA -0.239 57.857 58.100 -0.008 0.000 1.228 77 Y CB 0.757 39.211 38.460 -0.009 0.000 1.252 77 Y HN -0.188 nan 8.280 nan 0.000 0.531 78 E N 1.170 121.417 120.200 0.078 0.000 2.409 78 E HA -0.069 4.281 4.350 -0.000 0.000 0.198 78 E C -0.224 176.400 176.600 0.041 0.000 1.024 78 E CA 0.492 56.924 56.400 0.052 0.000 0.861 78 E CB -0.132 29.579 29.700 0.020 0.000 0.788 78 E HN 0.532 nan 8.360 nan 0.000 0.521 79 N N 2.029 120.754 118.700 0.041 0.000 2.699 79 N HA 0.100 4.840 4.740 -0.000 0.000 0.232 79 N C -1.007 174.530 175.510 0.045 0.000 1.027 79 N CA -0.212 52.856 53.050 0.031 0.000 0.920 79 N CB 0.729 39.224 38.487 0.013 0.000 1.148 79 N HN 0.013 nan 8.380 nan 0.000 0.509 80 D N 0.000 120.423 120.400 0.039 0.000 6.856 80 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 80 D CA 0.000 54.021 54.000 0.035 0.000 0.868 80 D CB 0.000 40.830 40.800 0.050 0.000 0.688 80 D HN 0.000 nan 8.370 nan 0.000 0.683