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 1egl_1_A DATA FIRST_RESID 1 DATA SEQUENCE TEFGSELKSF PEVVGKTVDQ AREYFTLHYP QYDVYFLPEG SPVTLDLRYN DATA SEQUENCE RVRVFYNPGT NVVNHVPHVG 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.740 174.700 0.066 0.000 0.000 1 T CA 0.000 62.163 62.100 0.105 0.000 0.000 1 T CB 0.000 68.993 68.868 0.209 0.000 0.000 2 E N -0.038 120.184 120.200 0.037 0.000 3.858 2 E HA 0.475 4.256 4.350 -0.948 0.000 0.208 2 E C -0.899 175.556 176.600 -0.241 0.000 1.041 2 E CA -0.187 56.154 56.400 -0.099 0.000 1.368 2 E CB 0.395 29.997 29.700 -0.163 0.000 1.176 2 E HN 0.428 nan 8.360 nan 0.000 0.448 3 F N -0.240 119.704 119.950 -0.009 0.000 2.699 3 F HA 0.272 4.229 4.527 -0.950 0.000 0.295 3 F C 1.860 177.646 175.800 -0.024 0.000 1.052 3 F CA 0.540 58.531 58.000 -0.015 0.000 1.239 3 F CB 1.164 40.156 39.000 -0.012 0.000 1.018 3 F HN 0.303 nan 8.300 nan 0.000 0.627 4 G N 0.475 109.369 108.800 0.156 0.000 2.162 4 G HA2 -0.369 3.023 3.960 -0.948 0.000 0.260 4 G HA3 -0.369 3.023 3.960 -0.948 0.000 0.260 4 G C 0.883 175.817 174.900 0.057 0.000 0.976 4 G CA 1.155 46.299 45.100 0.074 0.000 0.655 4 G HN 0.685 nan 8.290 nan 0.000 0.533 5 S N -1.127 114.623 115.700 0.084 0.000 4.155 5 S HA -0.296 3.606 4.470 -0.948 0.000 0.542 5 S C 0.341 174.944 174.600 0.005 0.000 1.863 5 S CA 2.674 60.887 58.200 0.023 0.000 4.239 5 S CB -1.129 62.071 63.200 0.000 0.000 0.331 5 S HN 1.714 nan 8.310 nan 0.000 0.461 6 E N -0.273 119.915 120.200 -0.019 0.000 2.390 6 E HA 0.596 4.377 4.350 -0.948 0.000 0.280 6 E C -1.438 175.123 176.600 -0.066 0.000 0.992 6 E CA -0.315 56.065 56.400 -0.034 0.000 0.790 6 E CB 1.607 31.286 29.700 -0.036 0.000 1.248 6 E HN 0.818 nan 8.360 nan 0.000 0.447 7 L N 0.859 122.034 121.223 -0.079 0.000 2.975 7 L HA -0.209 3.563 4.340 -0.948 0.000 0.628 7 L C -0.674 176.118 176.870 -0.130 0.000 1.006 7 L CA 0.560 55.324 54.840 -0.126 0.000 1.321 7 L CB -1.276 40.656 42.059 -0.212 0.000 1.705 7 L HN 0.522 nan 8.230 nan 0.000 0.822 8 K N 2.026 122.336 120.400 -0.150 0.000 2.336 8 K HA 0.377 4.129 4.320 -0.948 0.000 0.290 8 K C 0.700 177.063 176.600 -0.396 0.000 1.067 8 K CA 0.132 56.279 56.287 -0.233 0.000 0.962 8 K CB 0.436 32.800 32.500 -0.228 0.000 1.008 8 K HN 0.598 nan 8.250 nan 0.000 0.467 9 S N 1.809 117.348 115.700 -0.269 0.000 2.652 9 S HA 0.477 4.379 4.470 -0.948 0.000 0.270 9 S C -0.350 174.093 174.600 -0.262 0.000 1.243 9 S CA -0.805 57.270 58.200 -0.208 0.000 0.999 9 S CB 0.622 63.810 63.200 -0.021 0.000 0.973 9 S HN 0.311 nan 8.310 nan 0.000 0.544 10 F N 1.629 121.631 119.950 0.087 0.000 2.564 10 F HA 0.424 4.349 4.527 -1.004 0.000 0.368 10 F C -2.124 173.699 175.800 0.038 0.000 1.127 10 F CA -2.496 55.543 58.000 0.065 0.000 1.170 10 F CB 1.147 40.188 39.000 0.069 0.000 1.397 10 F HN 0.371 nan 8.300 nan 0.000 0.493 11 P HA -0.199 nan 4.420 nan 0.000 0.213 11 P C 1.675 179.028 177.300 0.089 0.000 1.170 11 P CA 1.279 64.454 63.100 0.126 0.000 0.893 11 P CB 0.320 32.080 31.700 0.101 0.000 0.784 12 E N 0.437 120.687 120.200 0.083 0.000 2.273 12 E HA -0.121 3.661 4.350 -0.948 0.000 0.198 12 E C 0.338 176.905 176.600 -0.056 0.000 1.002 12 E CA 0.960 57.375 56.400 0.024 0.000 0.828 12 E CB -0.222 29.501 29.700 0.039 0.000 0.747 12 E HN 0.037 nan 8.360 nan 0.000 0.491 13 V N 1.912 121.793 119.914 -0.055 0.000 3.021 13 V HA 0.135 3.686 4.120 -0.948 0.000 0.385 13 V C -0.088 175.987 176.094 -0.032 0.000 1.303 13 V CA -0.192 62.011 62.300 -0.162 0.000 1.471 13 V CB 0.614 32.275 31.823 -0.271 0.000 1.419 13 V HN -0.077 nan 8.190 nan 0.000 0.551 14 V N 1.180 121.085 119.914 -0.014 0.000 2.447 14 V HA 0.810 4.361 4.120 -0.948 0.000 0.292 14 V C 0.846 176.938 176.094 -0.003 0.000 1.021 14 V CA 0.436 62.747 62.300 0.018 0.000 0.850 14 V CB 1.058 32.911 31.823 0.050 0.000 1.005 14 V HN 0.555 nan 8.190 nan 0.000 0.426 15 G N 4.894 113.688 108.800 -0.009 0.000 2.421 15 G HA2 -0.147 3.244 3.960 -0.948 0.000 0.188 15 G HA3 -0.147 3.244 3.960 -0.948 0.000 0.188 15 G C 0.201 175.082 174.900 -0.032 0.000 1.001 15 G CA -0.378 44.712 45.100 -0.017 0.000 0.693 15 G HN 0.566 nan 8.290 nan 0.000 0.479 16 K N 1.543 121.911 120.400 -0.054 0.000 2.138 16 K HA 0.551 4.302 4.320 -0.948 0.000 0.251 16 K C 0.938 177.491 176.600 -0.078 0.000 1.015 16 K CA 0.318 56.557 56.287 -0.079 0.000 0.917 16 K CB 0.737 33.160 32.500 -0.129 0.000 1.021 16 K HN 0.321 nan 8.250 nan 0.000 0.485 17 T N -2.584 111.907 114.554 -0.105 0.000 2.874 17 T HA 0.120 3.901 4.350 -0.948 0.000 0.281 17 T C 1.479 176.023 174.700 -0.260 0.000 0.994 17 T CA -0.975 61.041 62.100 -0.139 0.000 1.015 17 T CB 0.978 69.772 68.868 -0.124 0.000 1.028 17 T HN 0.193 nan 8.240 nan 0.000 0.523 18 V N 2.183 121.864 119.914 -0.388 0.000 2.231 18 V HA -0.278 3.273 4.120 -0.948 0.000 0.250 18 V C 2.599 178.294 176.094 -0.665 0.000 1.058 18 V CA 2.656 64.502 62.300 -0.756 0.000 1.022 18 V CB -1.498 29.810 31.823 -0.858 0.000 0.640 18 V HN 1.095 nan 8.190 nan 0.000 0.445 19 D N -0.879 119.278 120.400 -0.405 0.000 2.158 19 D HA -0.255 3.816 4.640 -0.948 0.000 0.197 19 D C 2.030 178.212 176.300 -0.197 0.000 0.995 19 D CA 1.256 55.099 54.000 -0.262 0.000 0.846 19 D CB -0.365 40.330 40.800 -0.175 0.000 0.941 19 D HN 0.342 nan 8.370 nan 0.000 0.456 20 Q N 0.340 120.025 119.800 -0.190 0.000 2.020 20 Q HA -0.021 3.751 4.340 -0.948 0.000 0.202 20 Q C 2.345 178.279 176.000 -0.110 0.000 0.982 20 Q CA 1.773 57.502 55.803 -0.124 0.000 0.838 20 Q CB -0.756 27.913 28.738 -0.115 0.000 0.899 20 Q HN 0.516 nan 8.270 nan 0.000 0.423 21 A N 0.240 122.946 122.820 -0.188 0.000 2.239 21 A HA -0.091 3.660 4.320 -0.948 0.000 0.209 21 A C 1.985 179.638 177.584 0.115 0.000 1.171 21 A CA 0.883 52.844 52.037 -0.128 0.000 0.768 21 A CB -0.287 18.676 19.000 -0.061 0.000 0.790 21 A HN 0.190 nan 8.150 nan 0.000 0.478 22 R N -0.341 120.148 120.500 -0.018 0.000 2.066 22 R HA -0.026 3.746 4.340 -0.948 0.000 0.224 22 R C 1.626 178.019 176.300 0.156 0.000 1.122 22 R CA 1.493 57.676 56.100 0.138 0.000 0.974 22 R CB -0.108 30.165 30.300 -0.046 0.000 0.871 22 R HN 0.387 nan 8.270 nan 0.000 0.435 23 E N -0.930 119.301 120.200 0.051 0.000 2.285 23 E HA -0.125 3.656 4.350 -0.948 0.000 0.194 23 E C 1.209 177.795 176.600 -0.024 0.000 0.997 23 E CA 0.686 57.092 56.400 0.010 0.000 0.845 23 E CB -0.160 29.518 29.700 -0.036 0.000 0.782 23 E HN 0.353 nan 8.360 nan 0.000 0.491 24 Y N -0.415 119.796 120.300 -0.147 0.000 2.163 24 Y HA -0.205 3.772 4.550 -0.956 0.000 0.288 24 Y C 1.501 177.310 175.900 -0.152 0.000 1.136 24 Y CA 1.455 59.391 58.100 -0.275 0.000 1.147 24 Y CB -0.129 38.138 38.460 -0.321 0.000 0.987 24 Y HN 0.017 nan 8.280 nan 0.000 0.509 25 F N -0.488 119.672 119.950 0.351 0.000 2.407 25 F HA -0.105 3.913 4.527 -0.848 0.000 0.299 25 F C 2.430 178.347 175.800 0.195 0.000 1.097 25 F CA 1.491 59.707 58.000 0.361 0.000 1.422 25 F CB -1.059 38.119 39.000 0.296 0.000 1.067 25 F HN -0.033 nan 8.300 nan 0.000 0.539 26 T N -0.077 114.631 114.554 0.257 0.000 2.942 26 T HA -0.038 3.743 4.350 -0.948 0.000 0.265 26 T C 2.239 176.947 174.700 0.013 0.000 1.062 26 T CA 0.875 63.050 62.100 0.125 0.000 1.139 26 T CB -0.155 68.762 68.868 0.083 0.000 0.883 26 T HN 0.152 nan 8.240 nan 0.000 0.468 27 L N -0.614 120.536 121.223 -0.121 0.000 2.145 27 L HA 0.105 3.876 4.340 -0.948 0.000 0.201 27 L C 2.347 179.086 176.870 -0.219 0.000 1.075 27 L CA 1.150 55.851 54.840 -0.232 0.000 0.773 27 L CB -0.238 41.579 42.059 -0.402 0.000 0.936 27 L HN 0.376 nan 8.230 nan 0.000 0.451 28 H N -2.166 116.736 119.070 -0.281 0.000 2.384 28 H HA 0.007 3.992 4.556 -0.952 0.000 0.300 28 H C -0.078 174.837 175.328 -0.689 0.000 1.057 28 H CA 0.563 56.258 56.048 -0.589 0.000 1.370 28 H CB 0.355 29.580 29.762 -0.894 0.000 1.417 28 H HN 0.158 nan 8.280 nan 0.000 0.527 29 Y N 0.543 120.880 120.300 0.062 0.000 2.747 29 Y HA 0.243 4.245 4.550 -0.915 0.000 0.362 29 Y C -2.048 173.885 175.900 0.055 0.000 1.026 29 Y CA -2.747 55.327 58.100 -0.043 0.000 1.135 29 Y CB 0.920 39.295 38.460 -0.141 0.000 1.175 29 Y HN 0.142 nan 8.280 nan 0.000 0.643 30 P HA -0.116 nan 4.420 nan 0.000 0.242 30 P C 0.666 178.053 177.300 0.145 0.000 1.197 30 P CA 0.917 64.086 63.100 0.116 0.000 0.765 30 P CB 0.427 32.160 31.700 0.054 0.000 0.936 31 Q N -1.655 118.272 119.800 0.211 0.000 2.157 31 Q HA 0.104 3.875 4.340 -0.948 0.000 0.229 31 Q C -0.963 175.302 176.000 0.441 0.000 0.827 31 Q CA -0.333 55.624 55.803 0.256 0.000 1.055 31 Q CB -0.055 28.818 28.738 0.225 0.000 1.157 31 Q HN 0.137 nan 8.270 nan 0.000 0.482 32 Y N 1.780 122.133 120.300 0.088 0.000 2.326 32 Y HA 0.294 4.252 4.550 -0.986 0.000 0.331 32 Y C -0.806 175.059 175.900 -0.059 0.000 0.962 32 Y CA -1.863 56.246 58.100 0.014 0.000 1.167 32 Y CB 1.551 40.007 38.460 -0.007 0.000 1.148 32 Y HN 0.049 nan 8.280 nan 0.000 0.463 33 D N 4.136 124.529 120.400 -0.013 0.000 2.453 33 D HA 0.163 4.235 4.640 -0.948 0.000 0.223 33 D C -0.007 176.193 176.300 -0.167 0.000 1.183 33 D CA 0.099 54.049 54.000 -0.084 0.000 0.933 33 D CB 0.890 41.679 40.800 -0.018 0.000 1.038 33 D HN 0.092 nan 8.370 nan 0.000 0.513 34 V N 2.255 122.004 119.914 -0.275 0.000 2.785 34 V HA 0.220 3.771 4.120 -0.948 0.000 0.300 34 V C -0.373 175.444 176.094 -0.461 0.000 1.062 34 V CA -0.268 61.793 62.300 -0.398 0.000 1.029 34 V CB 0.716 32.154 31.823 -0.642 0.000 1.024 34 V HN 0.355 nan 8.190 nan 0.000 0.477 35 Y N 2.560 122.608 120.300 -0.420 0.000 2.536 35 Y HA 0.667 4.611 4.550 -1.011 0.000 0.347 35 Y C -0.663 174.988 175.900 -0.415 0.000 1.000 35 Y CA -0.819 57.133 58.100 -0.247 0.000 1.051 35 Y CB 2.108 40.511 38.460 -0.096 0.000 1.259 35 Y HN 0.454 nan 8.280 nan 0.000 0.468 36 F N 3.214 123.358 119.950 0.323 0.000 2.902 36 F HA 0.550 5.069 4.527 -0.013 0.000 0.368 36 F C -1.026 175.085 175.800 0.519 0.000 1.202 36 F CA -0.720 57.507 58.000 0.377 0.000 1.109 36 F CB 0.812 39.941 39.000 0.214 0.000 1.418 36 F HN 0.144 nan 8.300 nan 0.000 0.527 37 L N 3.525 125.132 121.223 0.640 0.000 2.327 37 L HA 0.665 4.436 4.340 -0.948 0.000 0.258 37 L C -2.435 174.475 176.870 0.067 0.000 1.024 37 L CA -2.426 52.654 54.840 0.400 0.000 0.825 37 L CB 2.929 45.145 42.059 0.262 0.000 1.386 37 L HN 0.163 nan 8.230 nan 0.000 0.417 38 P HA 0.054 nan 4.420 nan 0.000 0.270 38 P C -1.057 176.120 177.300 -0.205 0.000 1.223 38 P CA -0.403 62.483 63.100 -0.355 0.000 0.785 38 P CB 0.181 31.711 31.700 -0.283 0.000 0.923 39 E N 0.153 120.240 120.200 -0.188 0.000 2.438 39 E HA 0.245 4.026 4.350 -0.948 0.000 0.261 39 E C 0.984 177.399 176.600 -0.308 0.000 1.103 39 E CA -0.209 55.978 56.400 -0.355 0.000 0.959 39 E CB -0.709 28.791 29.700 -0.333 0.000 0.958 39 E HN 0.732 nan 8.360 nan 0.000 0.447 40 G N 0.990 109.560 108.800 -0.383 0.000 2.196 40 G HA2 -0.393 2.998 3.960 -0.948 0.000 0.268 40 G HA3 -0.393 2.998 3.960 -0.948 0.000 0.268 40 G C 0.969 175.746 174.900 -0.206 0.000 0.975 40 G CA 0.700 45.647 45.100 -0.254 0.000 0.648 40 G HN 0.517 nan 8.290 nan 0.000 0.538 41 S N 0.359 115.921 115.700 -0.231 0.000 2.371 41 S HA 0.217 4.118 4.470 -0.948 0.000 0.219 41 S C -0.594 173.925 174.600 -0.135 0.000 1.040 41 S CA 1.067 59.182 58.200 -0.142 0.000 0.958 41 S CB -0.248 62.899 63.200 -0.088 0.000 0.860 41 S HN 0.593 nan 8.310 nan 0.000 0.487 42 P HA 0.352 nan 4.420 nan 0.000 0.274 42 P C -0.295 176.933 177.300 -0.121 0.000 1.237 42 P CA -0.171 62.860 63.100 -0.115 0.000 0.793 42 P CB 1.006 32.695 31.700 -0.019 0.000 0.977 43 V N 0.402 120.274 119.914 -0.070 0.000 3.770 43 V HA 0.390 3.941 4.120 -0.948 0.000 0.288 43 V C -0.003 176.076 176.094 -0.024 0.000 1.291 43 V CA -0.523 61.742 62.300 -0.057 0.000 0.948 43 V CB 1.526 33.316 31.823 -0.055 0.000 1.269 43 V HN 0.758 nan 8.190 nan 0.000 0.469 44 T N 2.117 116.656 114.554 -0.024 0.000 2.848 44 T HA 0.462 4.243 4.350 -0.948 0.000 0.283 44 T C -0.515 174.174 174.700 -0.017 0.000 0.919 44 T CA 0.059 62.153 62.100 -0.011 0.000 1.071 44 T CB -0.829 68.029 68.868 -0.016 0.000 0.912 44 T HN 0.376 nan 8.240 nan 0.000 0.570 45 L N 3.647 124.866 121.223 -0.007 0.000 2.502 45 L HA 0.390 4.161 4.340 -0.948 0.000 0.247 45 L C -0.212 176.648 176.870 -0.017 0.000 1.180 45 L CA -1.019 53.803 54.840 -0.029 0.000 0.956 45 L CB 0.097 42.121 42.059 -0.057 0.000 1.282 45 L HN 0.619 nan 8.230 nan 0.000 0.470 46 D N 0.994 121.383 120.400 -0.018 0.000 2.511 46 D HA 0.387 4.459 4.640 -0.948 0.000 0.276 46 D C 0.682 176.964 176.300 -0.031 0.000 1.220 46 D CA -0.950 53.043 54.000 -0.012 0.000 1.077 46 D CB 0.790 41.583 40.800 -0.011 0.000 1.126 46 D HN 0.203 nan 8.370 nan 0.000 0.583 47 L N -2.182 119.031 121.223 -0.016 0.000 3.597 47 L HA -0.187 3.585 4.340 -0.948 0.000 0.440 47 L C -1.221 175.561 176.870 -0.148 0.000 1.277 47 L CA 0.570 55.367 54.840 -0.071 0.000 0.852 47 L CB -0.648 41.354 42.059 -0.095 0.000 1.708 47 L HN 0.424 nan 8.230 nan 0.000 0.885 48 R N 0.992 121.462 120.500 -0.050 0.000 2.468 48 R HA 0.265 4.036 4.340 -0.948 0.000 0.302 48 R C 0.082 176.438 176.300 0.093 0.000 1.041 48 R CA -0.559 55.502 56.100 -0.065 0.000 0.899 48 R CB 0.800 31.060 30.300 -0.066 0.000 1.167 48 R HN 0.242 nan 8.270 nan 0.000 0.483 49 Y N 1.197 121.433 120.300 -0.107 0.000 2.365 49 Y HA -0.033 3.944 4.550 -0.956 0.000 0.293 49 Y C 1.816 177.545 175.900 -0.285 0.000 1.119 49 Y CA 0.894 58.920 58.100 -0.122 0.000 1.203 49 Y CB 0.109 38.541 38.460 -0.047 0.000 1.026 49 Y HN 0.521 nan 8.280 nan 0.000 0.549 50 N N -0.037 118.586 118.700 -0.129 0.000 2.282 50 N HA -0.017 4.155 4.740 -0.948 0.000 0.185 50 N C 0.721 175.971 175.510 -0.432 0.000 1.099 50 N CA -0.019 52.807 53.050 -0.373 0.000 0.878 50 N CB 0.459 38.881 38.487 -0.108 0.000 0.993 50 N HN 0.101 nan 8.380 nan 0.000 0.481 51 R N 1.916 122.264 120.500 -0.254 0.000 2.295 51 R HA 0.374 4.145 4.340 -0.948 0.000 0.324 51 R C -1.328 174.867 176.300 -0.175 0.000 0.968 51 R CA -0.287 55.722 56.100 -0.152 0.000 0.837 51 R CB 1.299 31.568 30.300 -0.051 0.000 1.133 51 R HN -0.141 nan 8.270 nan 0.000 0.450 52 V N 4.654 124.454 119.914 -0.190 0.000 2.513 52 V HA 0.540 4.091 4.120 -0.948 0.000 0.299 52 V C 0.224 176.223 176.094 -0.158 0.000 1.035 52 V CA -0.964 61.211 62.300 -0.207 0.000 0.889 52 V CB 1.770 33.417 31.823 -0.292 0.000 0.988 52 V HN 0.663 nan 8.190 nan 0.000 0.440 53 R N 2.558 122.932 120.500 -0.210 0.000 2.320 53 R HA 0.620 4.391 4.340 -0.948 0.000 0.319 53 R C -1.215 174.723 176.300 -0.604 0.000 0.969 53 R CA -0.345 55.625 56.100 -0.216 0.000 0.857 53 R CB 1.893 32.161 30.300 -0.052 0.000 1.160 53 R HN 0.635 nan 8.270 nan 0.000 0.491 54 V N 4.289 123.915 119.914 -0.481 0.000 2.716 54 V HA 0.524 4.076 4.120 -0.948 0.000 0.304 54 V C -0.367 175.679 176.094 -0.080 0.000 1.053 54 V CA -0.546 61.468 62.300 -0.477 0.000 0.984 54 V CB 1.239 32.900 31.823 -0.269 0.000 1.021 54 V HN 0.384 nan 8.190 nan 0.000 0.467 55 F N 3.190 123.291 119.950 0.252 0.000 2.520 55 F HA 0.734 4.733 4.527 -0.879 0.000 0.322 55 F C -0.269 175.794 175.800 0.438 0.000 1.103 55 F CA -1.496 56.694 58.000 0.318 0.000 0.926 55 F CB 1.269 40.414 39.000 0.242 0.000 1.154 55 F HN 0.602 nan 8.300 nan 0.000 0.453 56 Y N -0.282 120.292 120.300 0.456 0.000 2.634 56 Y HA 0.528 4.495 4.550 -0.973 0.000 0.340 56 Y C -1.158 174.844 175.900 0.171 0.000 1.058 56 Y CA -1.453 56.788 58.100 0.235 0.000 1.081 56 Y CB 1.411 39.983 38.460 0.186 0.000 1.295 56 Y HN 0.629 nan 8.280 nan 0.000 0.487 57 N N 2.296 121.103 118.700 0.177 0.000 2.438 57 N HA 0.288 4.459 4.740 -0.948 0.000 0.282 57 N C -2.207 173.419 175.510 0.194 0.000 1.037 57 N CA -2.272 50.813 53.050 0.059 0.000 0.942 57 N CB 1.824 40.327 38.487 0.028 0.000 1.136 57 N HN 0.503 nan 8.380 nan 0.000 0.481 58 P HA 0.098 nan 4.420 nan 0.000 0.245 58 P C 0.947 178.318 177.300 0.119 0.000 1.212 58 P CA 0.261 63.462 63.100 0.168 0.000 0.774 58 P CB 0.163 31.905 31.700 0.070 0.000 0.999 59 G N -0.106 108.746 108.800 0.086 0.000 2.425 59 G HA2 -0.121 3.270 3.960 -0.948 0.000 0.213 59 G HA3 -0.121 3.270 3.960 -0.948 0.000 0.213 59 G C 1.117 176.050 174.900 0.056 0.000 1.201 59 G CA 1.123 46.257 45.100 0.057 0.000 0.799 59 G HN 0.346 nan 8.290 nan 0.000 0.534 60 T N -0.228 114.361 114.554 0.059 0.000 3.288 60 T HA 0.216 3.998 4.350 -0.948 0.000 0.293 60 T C 0.452 175.177 174.700 0.042 0.000 1.008 60 T CA 0.005 62.129 62.100 0.039 0.000 0.929 60 T CB -0.617 68.263 68.868 0.021 0.000 1.152 60 T HN 0.210 nan 8.240 nan 0.000 0.517 61 N N 0.461 119.219 118.700 0.097 0.000 2.721 61 N HA -0.120 4.051 4.740 -0.948 0.000 0.249 61 N C -0.631 174.899 175.510 0.032 0.000 1.072 61 N CA 0.678 53.774 53.050 0.077 0.000 0.710 61 N CB -1.742 36.710 38.487 -0.058 0.000 0.993 61 N HN 0.375 nan 8.380 nan 0.000 0.547 62 V N -0.075 119.888 119.914 0.082 0.000 2.630 62 V HA 0.430 3.982 4.120 -0.948 0.000 0.305 62 V C 0.586 176.725 176.094 0.075 0.000 1.046 62 V CA -0.944 61.378 62.300 0.036 0.000 0.934 62 V CB 2.275 34.102 31.823 0.007 0.000 1.003 62 V HN -0.041 nan 8.190 nan 0.000 0.451 63 V N 4.998 124.943 119.914 0.052 0.000 2.372 63 V HA 0.176 3.727 4.120 -0.948 0.000 0.261 63 V C 0.807 176.898 176.094 -0.005 0.000 1.055 63 V CA -0.243 62.106 62.300 0.083 0.000 0.930 63 V CB 0.545 32.442 31.823 0.124 0.000 1.031 63 V HN 1.082 nan 8.190 nan 0.000 0.479 64 N N 2.986 121.605 118.700 -0.135 0.000 2.322 64 N HA 0.009 4.180 4.740 -0.948 0.000 0.181 64 N C 0.334 175.767 175.510 -0.128 0.000 1.088 64 N CA 0.062 53.005 53.050 -0.179 0.000 0.885 64 N CB -0.072 38.252 38.487 -0.271 0.000 1.013 64 N HN 0.739 nan 8.380 nan 0.000 0.472 65 H N -0.029 119.132 119.070 0.151 0.000 2.527 65 H HA 0.429 4.410 4.556 -0.960 0.000 0.321 65 H C -0.369 175.030 175.328 0.119 0.000 1.087 65 H CA -1.184 54.967 56.048 0.173 0.000 1.337 65 H CB 1.664 31.606 29.762 0.300 0.000 1.440 65 H HN -0.216 nan 8.280 nan 0.000 0.490 66 V N 5.937 125.985 119.914 0.224 0.000 2.450 66 V HA 0.038 3.589 4.120 -0.948 0.000 0.281 66 V C -1.837 174.280 176.094 0.039 0.000 1.019 66 V CA -1.313 61.076 62.300 0.148 0.000 1.062 66 V CB -0.356 31.564 31.823 0.161 0.000 0.979 66 V HN 0.711 nan 8.190 nan 0.000 0.477 67 P HA 0.360 nan 4.420 nan 0.000 0.276 67 P C -0.964 176.264 177.300 -0.120 0.000 1.230 67 P CA 0.053 63.049 63.100 -0.174 0.000 0.776 67 P CB 0.659 32.407 31.700 0.080 0.000 0.888 68 H N -0.595 118.375 119.070 -0.167 0.000 2.946 68 H HA 0.629 4.634 4.556 -0.919 0.000 0.365 68 H C -0.869 174.327 175.328 -0.221 0.000 1.197 68 H CA -1.382 54.520 56.048 -0.243 0.000 1.131 68 H CB 0.214 29.871 29.762 -0.175 0.000 1.849 68 H HN 0.020 nan 8.280 nan 0.000 0.555 69 V N 1.166 121.043 119.914 -0.061 0.000 2.607 69 V HA 0.589 4.141 4.120 -0.948 0.000 0.289 69 V C 1.333 177.448 176.094 0.034 0.000 1.053 69 V CA 0.131 62.398 62.300 -0.055 0.000 0.996 69 V CB 0.381 32.142 31.823 -0.103 0.000 0.995 69 V HN 1.373 nan 8.190 nan 0.000 0.476 70 G N 0.000 108.814 108.800 0.024 0.000 5.446 70 G HA2 0.000 3.391 3.960 -0.948 0.000 0.244 70 G HA3 0.000 3.391 3.960 -0.948 0.000 0.244 70 G CA 0.000 45.124 45.100 0.039 0.000 0.502 70 G HN 0.000 nan 8.290 nan 0.000 0.925