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 1ppj_1_W DATA FIRST_RESID 1 DATA SEQUENCE VAPTLTARLY SLLFRRTSTF ALTIVVGALF FERAFDQGAD AIYEHINEGK DATA SEQUENCE LWKHIKHKYE NK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.096 176.094 0.002 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 A N 4.592 127.414 122.820 0.004 0.000 2.481 2 A HA 0.899 5.219 4.320 0.000 0.000 0.295 2 A C -3.247 174.342 177.584 0.008 0.000 0.986 2 A CA -0.710 51.329 52.037 0.004 0.000 0.617 2 A CB 0.215 19.216 19.000 0.001 0.000 1.364 2 A HN 0.586 nan 8.150 nan 0.000 0.452 3 P HA 0.585 nan 4.420 nan 0.000 0.286 3 P C 0.496 177.805 177.300 0.014 0.000 1.293 3 P CA 0.294 63.403 63.100 0.016 0.000 0.770 3 P CB 0.307 32.020 31.700 0.022 0.000 1.206 4 T N -2.521 112.045 114.554 0.019 0.000 2.855 4 T HA 0.243 4.593 4.350 0.000 0.000 0.275 4 T C 0.920 175.631 174.700 0.018 0.000 1.022 4 T CA -0.595 61.516 62.100 0.017 0.000 0.977 4 T CB -0.157 68.723 68.868 0.020 0.000 1.559 4 T HN 0.186 nan 8.240 nan 0.000 0.600 5 L N 1.281 122.515 121.223 0.019 0.000 1.948 5 L HA 0.009 4.349 4.340 0.000 0.000 0.212 5 L C 2.818 179.706 176.870 0.030 0.000 1.074 5 L CA 3.049 57.900 54.840 0.019 0.000 0.753 5 L CB -1.638 40.435 42.059 0.024 0.000 0.888 5 L HN 1.021 nan 8.230 nan 0.000 0.432 6 T N -2.262 112.323 114.554 0.052 0.000 2.881 6 T HA -0.109 4.241 4.350 0.000 0.000 0.270 6 T C 1.831 176.596 174.700 0.109 0.000 1.068 6 T CA 1.046 63.200 62.100 0.090 0.000 1.131 6 T CB -1.024 67.900 68.868 0.092 0.000 0.871 6 T HN 0.445 nan 8.240 nan 0.000 0.479 7 A N 1.531 124.401 122.820 0.083 0.000 2.015 7 A HA 0.036 4.356 4.320 0.000 0.000 0.219 7 A C 2.574 180.216 177.584 0.096 0.000 1.163 7 A CA 0.622 52.727 52.037 0.115 0.000 0.646 7 A CB -0.353 18.692 19.000 0.075 0.000 0.806 7 A HN 0.291 nan 8.150 nan 0.000 0.448 8 R N -0.260 120.257 120.500 0.029 0.000 2.062 8 R HA 0.100 4.440 4.340 0.000 0.000 0.226 8 R C 2.040 178.280 176.300 -0.100 0.000 1.125 8 R CA 0.994 57.078 56.100 -0.027 0.000 0.966 8 R CB -0.967 29.311 30.300 -0.036 0.000 0.861 8 R HN 0.562 nan 8.270 nan 0.000 0.433 9 L N -0.121 121.017 121.223 -0.143 0.000 2.083 9 L HA -0.204 4.136 4.340 0.000 0.000 0.209 9 L C 2.470 178.994 176.870 -0.578 0.000 1.083 9 L CA 1.305 55.898 54.840 -0.413 0.000 0.752 9 L CB -0.661 41.138 42.059 -0.434 0.000 0.899 9 L HN 0.117 nan 8.230 nan 0.000 0.433 10 Y N 0.473 120.611 120.300 -0.269 0.000 2.070 10 Y HA -0.288 4.262 4.550 0.000 0.000 0.279 10 Y C 3.009 178.889 175.900 -0.034 0.000 1.134 10 Y CA 1.752 59.838 58.100 -0.024 0.000 1.113 10 Y CB -0.625 37.903 38.460 0.113 0.000 0.981 10 Y HN 0.016 nan 8.280 nan 0.000 0.487 11 S N -0.201 115.312 115.700 -0.311 0.000 2.383 11 S HA -0.168 4.302 4.470 0.000 0.000 0.229 11 S C 2.081 176.520 174.600 -0.268 0.000 1.030 11 S CA 1.614 59.598 58.200 -0.360 0.000 1.002 11 S CB -0.592 62.531 63.200 -0.129 0.000 0.829 11 S HN 0.490 nan 8.310 nan 0.000 0.467 12 L N 0.057 121.148 121.223 -0.220 0.000 2.034 12 L HA 0.091 4.431 4.340 0.000 0.000 0.203 12 L C 1.940 178.699 176.870 -0.186 0.000 1.074 12 L CA 1.159 55.889 54.840 -0.183 0.000 0.748 12 L CB -0.182 41.775 42.059 -0.171 0.000 0.905 12 L HN 0.309 nan 8.230 nan 0.000 0.439 13 L N -2.631 118.420 121.223 -0.287 0.000 2.672 13 L HA 0.093 4.433 4.340 0.000 0.000 0.236 13 L C 1.597 178.539 176.870 0.120 0.000 1.092 13 L CA -0.192 54.540 54.840 -0.180 0.000 0.887 13 L CB 0.239 42.132 42.059 -0.277 0.000 1.168 13 L HN 0.121 nan 8.230 nan 0.000 0.502 14 F N -0.446 119.562 119.950 0.098 0.000 2.622 14 F HA 0.190 4.717 4.527 0.000 0.000 0.288 14 F C 2.479 178.298 175.800 0.032 0.000 1.120 14 F CA -0.088 58.061 58.000 0.248 0.000 1.423 14 F CB -0.598 38.636 39.000 0.389 0.000 1.127 14 F HN -0.113 nan 8.300 nan 0.000 0.588 15 R N 0.831 121.264 120.500 -0.113 0.000 2.159 15 R HA -0.084 4.256 4.340 0.000 0.000 0.237 15 R C 0.600 176.866 176.300 -0.058 0.000 1.131 15 R CA 0.882 56.836 56.100 -0.244 0.000 0.982 15 R CB 0.141 30.139 30.300 -0.504 0.000 0.868 15 R HN 0.166 nan 8.270 nan 0.000 0.453 16 R N -1.435 119.070 120.500 0.007 0.000 2.596 16 R HA 0.188 4.529 4.340 0.000 0.000 0.267 16 R C 0.738 177.093 176.300 0.091 0.000 1.026 16 R CA -0.362 55.758 56.100 0.033 0.000 1.087 16 R CB 1.156 31.477 30.300 0.034 0.000 1.132 16 R HN -0.063 nan 8.270 nan 0.000 0.531 17 T N -0.484 114.109 114.554 0.066 0.000 3.039 17 T HA -0.082 4.268 4.350 0.000 0.000 0.250 17 T C 1.828 176.620 174.700 0.153 0.000 1.052 17 T CA 1.146 63.299 62.100 0.089 0.000 1.125 17 T CB 0.079 68.964 68.868 0.029 0.000 0.908 17 T HN 0.697 nan 8.240 nan 0.000 0.473 18 S N 0.865 116.627 115.700 0.102 0.000 2.387 18 S HA -0.073 4.397 4.470 0.000 0.000 0.226 18 S C 2.166 176.825 174.600 0.098 0.000 1.026 18 S CA 1.392 59.644 58.200 0.087 0.000 0.972 18 S CB -0.760 62.471 63.200 0.051 0.000 0.814 18 S HN 0.376 nan 8.310 nan 0.000 0.477 19 T N 0.584 115.205 114.554 0.112 0.000 2.976 19 T HA 0.146 4.496 4.350 0.000 0.000 0.257 19 T C 1.269 176.065 174.700 0.159 0.000 1.051 19 T CA 0.643 62.802 62.100 0.098 0.000 1.141 19 T CB -0.566 68.339 68.868 0.061 0.000 0.881 19 T HN 0.428 nan 8.240 nan 0.000 0.461 20 F N 2.006 122.012 119.950 0.093 0.000 2.171 20 F HA 0.096 4.623 4.527 0.000 0.000 0.300 20 F C 2.210 178.068 175.800 0.096 0.000 1.090 20 F CA 1.263 59.359 58.000 0.161 0.000 1.293 20 F CB -0.499 38.590 39.000 0.148 0.000 1.013 20 F HN 0.199 nan 8.300 nan 0.000 0.486 21 A N 0.105 123.035 122.820 0.182 0.000 1.929 21 A HA -0.075 4.245 4.320 0.000 0.000 0.216 21 A C 2.042 179.610 177.584 -0.027 0.000 1.176 21 A CA 1.360 53.429 52.037 0.052 0.000 0.628 21 A CB -1.082 17.997 19.000 0.131 0.000 0.816 21 A HN 0.453 nan 8.150 nan 0.000 0.444 22 L N -0.279 120.952 121.223 0.012 0.000 2.141 22 L HA -0.082 4.258 4.340 0.000 0.000 0.209 22 L C 2.476 179.333 176.870 -0.021 0.000 1.094 22 L CA 2.318 57.161 54.840 0.006 0.000 0.763 22 L CB -0.596 41.476 42.059 0.022 0.000 0.908 22 L HN 0.363 nan 8.230 nan 0.000 0.437 23 T N -0.609 113.915 114.554 -0.051 0.000 2.821 23 T HA -0.093 4.257 4.350 0.000 0.000 0.267 23 T C 1.930 176.570 174.700 -0.101 0.000 1.046 23 T CA 1.640 63.705 62.100 -0.060 0.000 1.139 23 T CB -0.181 68.681 68.868 -0.010 0.000 0.871 23 T HN 0.258 nan 8.240 nan 0.000 0.454 24 I N 0.689 121.139 120.570 -0.200 0.000 2.315 24 I HA -0.127 4.043 4.170 0.000 0.000 0.248 24 I C 2.337 178.406 176.117 -0.081 0.000 1.117 24 I CA 0.682 61.861 61.300 -0.201 0.000 1.404 24 I CB -0.381 37.443 38.000 -0.294 0.000 1.071 24 I HN 0.099 nan 8.210 nan 0.000 0.419 25 V N 0.527 120.415 119.914 -0.043 0.000 2.222 25 V HA -0.251 3.869 4.120 0.000 0.000 0.240 25 V C 2.400 178.533 176.094 0.066 0.000 1.040 25 V CA 1.797 64.104 62.300 0.011 0.000 0.988 25 V CB -0.598 31.237 31.823 0.021 0.000 0.633 25 V HN 0.176 nan 8.190 nan 0.000 0.452 26 V N 1.086 121.052 119.914 0.086 0.000 2.380 26 V HA -0.250 3.871 4.120 0.000 0.000 0.251 26 V C 2.596 178.843 176.094 0.256 0.000 1.063 26 V CA 2.234 64.648 62.300 0.190 0.000 1.055 26 V CB -1.603 30.297 31.823 0.127 0.000 0.657 26 V HN 0.686 nan 8.190 nan 0.000 0.455 27 G N -0.600 108.265 108.800 0.109 0.000 2.432 27 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 27 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 27 G C 1.746 176.770 174.900 0.207 0.000 1.135 27 G CA 1.003 46.173 45.100 0.115 0.000 0.767 27 G HN 0.625 nan 8.290 nan 0.000 0.550 28 A N 0.468 123.373 122.820 0.141 0.000 1.877 28 A HA 0.084 4.404 4.320 0.000 0.000 0.216 28 A C 2.346 180.068 177.584 0.230 0.000 1.186 28 A CA 1.392 53.518 52.037 0.149 0.000 0.620 28 A CB -0.434 18.604 19.000 0.063 0.000 0.822 28 A HN 0.276 nan 8.150 nan 0.000 0.443 29 L N -1.424 119.918 121.223 0.199 0.000 1.989 29 L HA -0.114 4.226 4.340 0.000 0.000 0.211 29 L C 2.391 179.311 176.870 0.084 0.000 1.071 29 L CA 1.798 56.702 54.840 0.107 0.000 0.749 29 L CB -1.480 40.598 42.059 0.032 0.000 0.890 29 L HN 0.430 nan 8.230 nan 0.000 0.431 30 F N -1.606 118.397 119.950 0.088 0.000 2.171 30 F HA -0.250 4.277 4.527 0.000 0.000 0.300 30 F C 2.437 178.297 175.800 0.099 0.000 1.090 30 F CA 1.324 59.371 58.000 0.078 0.000 1.293 30 F CB -0.959 38.084 39.000 0.071 0.000 1.013 30 F HN 0.043 nan 8.300 nan 0.000 0.486 31 F N 1.111 121.190 119.950 0.215 0.000 2.102 31 F HA -0.203 4.324 4.527 0.000 0.000 0.298 31 F C 2.485 178.373 175.800 0.147 0.000 1.105 31 F CA 2.030 60.116 58.000 0.143 0.000 1.239 31 F CB -0.600 38.439 39.000 0.065 0.000 0.991 31 F HN 0.053 nan 8.300 nan 0.000 0.474 32 E N 0.448 120.743 120.200 0.157 0.000 2.049 32 E HA -0.327 4.023 4.350 0.000 0.000 0.198 32 E C 2.560 179.154 176.600 -0.010 0.000 1.007 32 E CA 1.611 58.059 56.400 0.080 0.000 0.809 32 E CB -0.382 29.398 29.700 0.133 0.000 0.749 32 E HN 0.449 nan 8.360 nan 0.000 0.450 33 R N 0.089 120.574 120.500 -0.026 0.000 2.080 33 R HA -0.182 4.158 4.340 0.000 0.000 0.236 33 R C 2.297 178.560 176.300 -0.063 0.000 1.137 33 R CA 1.594 57.663 56.100 -0.052 0.000 0.943 33 R CB -0.429 29.819 30.300 -0.087 0.000 0.846 33 R HN 0.229 nan 8.270 nan 0.000 0.431 34 A N 0.517 123.300 122.820 -0.062 0.000 1.877 34 A HA -0.196 4.124 4.320 0.000 0.000 0.216 34 A C 2.036 179.545 177.584 -0.125 0.000 1.186 34 A CA 1.395 53.391 52.037 -0.067 0.000 0.620 34 A CB -0.871 18.116 19.000 -0.021 0.000 0.822 34 A HN 0.546 nan 8.150 nan 0.000 0.443 35 F N 1.253 120.959 119.950 -0.408 0.000 2.069 35 F HA -0.208 4.319 4.527 0.000 0.000 0.298 35 F C 1.933 177.600 175.800 -0.221 0.000 1.113 35 F CA 2.241 59.975 58.000 -0.443 0.000 1.214 35 F CB -0.286 38.180 39.000 -0.891 0.000 0.978 35 F HN 0.245 nan 8.300 nan 0.000 0.474 36 D N -0.095 120.203 120.400 -0.170 0.000 2.117 36 D HA -0.192 4.448 4.640 0.000 0.000 0.197 36 D C 2.253 178.440 176.300 -0.189 0.000 0.987 36 D CA 1.541 55.431 54.000 -0.182 0.000 0.829 36 D CB -0.428 40.352 40.800 -0.034 0.000 0.961 36 D HN 0.517 nan 8.370 nan 0.000 0.460 37 Q N -0.009 119.711 119.800 -0.134 0.000 2.079 37 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 37 Q C 2.322 178.255 176.000 -0.112 0.000 0.974 37 Q CA 1.268 57.013 55.803 -0.095 0.000 0.840 37 Q CB -0.259 28.441 28.738 -0.063 0.000 0.898 37 Q HN 0.248 nan 8.270 nan 0.000 0.430 38 G N 0.994 109.701 108.800 -0.156 0.000 2.418 38 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 38 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 38 G C 1.538 176.333 174.900 -0.175 0.000 1.158 38 G CA 0.875 45.888 45.100 -0.145 0.000 0.771 38 G HN 0.408 nan 8.290 nan 0.000 0.545 39 A N 1.014 123.641 122.820 -0.322 0.000 1.898 39 A HA -0.031 4.289 4.320 0.000 0.000 0.216 39 A C 2.091 179.606 177.584 -0.116 0.000 1.181 39 A CA 2.050 53.905 52.037 -0.302 0.000 0.620 39 A CB -0.375 18.277 19.000 -0.580 0.000 0.819 39 A HN 0.266 nan 8.150 nan 0.000 0.442 40 D N 0.129 120.466 120.400 -0.104 0.000 2.144 40 D HA -0.036 4.604 4.640 0.000 0.000 0.199 40 D C 2.231 178.578 176.300 0.079 0.000 0.984 40 D CA 1.426 55.429 54.000 0.005 0.000 0.834 40 D CB -0.411 40.380 40.800 -0.015 0.000 0.955 40 D HN 0.417 nan 8.370 nan 0.000 0.465 41 A N 0.800 123.636 122.820 0.027 0.000 1.902 41 A HA -0.144 4.176 4.320 0.000 0.000 0.217 41 A C 2.376 180.014 177.584 0.090 0.000 1.181 41 A CA 0.933 53.000 52.037 0.050 0.000 0.623 41 A CB -0.710 18.291 19.000 0.001 0.000 0.818 41 A HN 0.193 nan 8.150 nan 0.000 0.443 42 I N -2.200 118.410 120.570 0.067 0.000 2.226 42 I HA -0.249 3.921 4.170 0.000 0.000 0.245 42 I C 2.474 178.688 176.117 0.163 0.000 1.100 42 I CA 1.670 63.031 61.300 0.102 0.000 1.374 42 I CB -0.412 37.621 38.000 0.055 0.000 1.057 42 I HN 0.509 nan 8.210 nan 0.000 0.413 43 Y N 1.918 122.235 120.300 0.029 0.000 2.145 43 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 43 Y C 2.444 178.382 175.900 0.064 0.000 1.145 43 Y CA 1.823 59.942 58.100 0.031 0.000 1.148 43 Y CB -0.261 38.200 38.460 0.002 0.000 0.981 43 Y HN 0.149 nan 8.280 nan 0.000 0.507 44 E N -1.566 118.715 120.200 0.135 0.000 2.153 44 E HA -0.266 4.084 4.350 0.000 0.000 0.194 44 E C 1.962 178.635 176.600 0.121 0.000 0.988 44 E CA 1.293 57.768 56.400 0.126 0.000 0.811 44 E CB -0.275 29.560 29.700 0.224 0.000 0.746 44 E HN 0.615 nan 8.360 nan 0.000 0.466 45 H N 0.600 119.681 119.070 0.018 0.000 2.326 45 H HA -0.031 4.525 4.556 0.000 0.000 0.301 45 H C 1.830 177.132 175.328 -0.043 0.000 1.081 45 H CA 1.568 57.607 56.048 -0.016 0.000 1.334 45 H CB -0.100 29.654 29.762 -0.013 0.000 1.385 45 H HN 0.080 nan 8.280 nan 0.000 0.504 46 I N 0.315 120.791 120.570 -0.156 0.000 2.361 46 I HA -0.218 3.952 4.170 0.000 0.000 0.251 46 I C 0.704 176.678 176.117 -0.238 0.000 1.133 46 I CA 1.171 62.343 61.300 -0.215 0.000 1.413 46 I CB -0.158 37.771 38.000 -0.118 0.000 1.073 46 I HN 0.360 nan 8.210 nan 0.000 0.424 47 N N 0.995 119.554 118.700 -0.235 0.000 2.389 47 N HA 0.057 4.797 4.740 0.000 0.000 0.260 47 N C -0.049 175.455 175.510 -0.010 0.000 1.191 47 N CA -0.084 52.860 53.050 -0.176 0.000 0.885 47 N CB 0.233 38.526 38.487 -0.324 0.000 1.162 47 N HN 0.154 nan 8.380 nan 0.000 0.512 48 E N 0.531 120.688 120.200 -0.073 0.000 2.558 48 E HA 0.121 4.471 4.350 0.000 0.000 0.255 48 E C 1.290 177.846 176.600 -0.072 0.000 0.968 48 E CA 1.183 57.501 56.400 -0.137 0.000 0.939 48 E CB -0.151 29.412 29.700 -0.229 0.000 0.921 48 E HN 0.509 nan 8.360 nan 0.000 0.477 49 G N 4.616 113.379 108.800 -0.062 0.000 2.205 49 G HA2 -0.372 3.588 3.960 0.000 0.000 0.261 49 G HA3 -0.372 3.588 3.960 0.000 0.000 0.261 49 G C 0.976 175.974 174.900 0.164 0.000 0.980 49 G CA 0.700 45.833 45.100 0.053 0.000 0.632 49 G HN 0.562 nan 8.290 nan 0.000 0.533 50 K N -0.453 120.071 120.400 0.206 0.000 2.308 50 K HA 0.348 4.668 4.320 0.000 0.000 0.197 50 K C 1.269 177.933 176.600 0.105 0.000 1.049 50 K CA 0.028 56.384 56.287 0.114 0.000 0.991 50 K CB 0.219 32.747 32.500 0.046 0.000 0.836 50 K HN 0.398 nan 8.250 nan 0.000 0.500 51 L N 0.953 122.205 121.223 0.048 0.000 2.436 51 L HA 0.031 4.371 4.340 0.000 0.000 0.265 51 L C 1.471 178.361 176.870 0.033 0.000 1.168 51 L CA -0.442 54.364 54.840 -0.056 0.000 0.815 51 L CB 0.393 42.251 42.059 -0.337 0.000 1.109 51 L HN 0.316 nan 8.230 nan 0.000 0.462 52 W N 3.058 124.330 121.300 -0.046 0.000 2.342 52 W HA -0.239 4.421 4.660 -0.000 0.000 0.297 52 W C 1.987 178.520 176.519 0.024 0.000 1.213 52 W CA 1.895 59.248 57.345 0.013 0.000 1.251 52 W CB 0.184 29.650 29.460 0.010 0.000 1.136 52 W HN 0.767 nan 8.180 nan 0.000 0.526 53 K N -0.504 119.850 120.400 -0.077 0.000 2.362 53 K HA -0.198 4.122 4.320 0.000 0.000 0.200 53 K C 1.421 177.988 176.600 -0.054 0.000 1.046 53 K CA 1.886 58.096 56.287 -0.128 0.000 0.952 53 K CB -0.911 31.559 32.500 -0.050 0.000 0.753 53 K HN 0.337 nan 8.250 nan 0.000 0.466 54 H N 0.498 119.534 119.070 -0.057 0.000 2.497 54 H HA 0.144 4.700 4.556 0.000 0.000 0.282 54 H C 1.946 177.269 175.328 -0.010 0.000 1.003 54 H CA 0.988 57.025 56.048 -0.019 0.000 1.307 54 H CB 0.255 30.015 29.762 -0.002 0.000 1.437 54 H HN 0.351 nan 8.280 nan 0.000 0.544 55 I N -1.728 118.809 120.570 -0.053 0.000 4.057 55 I HA 0.148 4.319 4.170 0.000 0.000 0.334 55 I C 1.887 177.625 176.117 -0.633 0.000 1.308 55 I CA 0.072 61.210 61.300 -0.269 0.000 1.125 55 I CB 0.198 38.145 38.000 -0.089 0.000 1.034 55 I HN -0.078 nan 8.210 nan 0.000 0.401 56 K N 2.384 122.350 120.400 -0.723 0.000 2.089 56 K HA -0.281 4.039 4.320 0.000 0.000 0.210 56 K C 2.361 178.673 176.600 -0.481 0.000 1.048 56 K CA 2.526 58.272 56.287 -0.901 0.000 0.926 56 K CB -0.493 31.529 32.500 -0.796 0.000 0.714 56 K HN 0.700 nan 8.250 nan 0.000 0.448 57 H N 0.061 118.938 119.070 -0.321 0.000 2.422 57 H HA -0.116 4.440 4.556 0.000 0.000 0.298 57 H C 1.175 176.336 175.328 -0.280 0.000 1.098 57 H CA 1.478 57.391 56.048 -0.226 0.000 1.315 57 H CB -0.223 29.436 29.762 -0.172 0.000 1.382 57 H HN 0.251 nan 8.280 nan 0.000 0.523 58 K N 0.133 119.877 120.400 -1.093 0.000 2.362 58 K HA -0.089 4.231 4.320 0.000 0.000 0.200 58 K C 0.858 176.990 176.600 -0.780 0.000 1.046 58 K CA 1.371 57.069 56.287 -0.982 0.000 0.952 58 K CB 0.056 31.743 32.500 -1.354 0.000 0.753 58 K HN 0.416 nan 8.250 nan 0.000 0.466 59 Y N 0.529 120.720 120.300 -0.183 0.000 2.467 59 Y HA 0.218 4.768 4.550 -0.000 0.000 0.259 59 Y C 0.586 176.487 175.900 0.003 0.000 1.084 59 Y CA -0.652 57.418 58.100 -0.050 0.000 1.275 59 Y CB 0.134 38.613 38.460 0.031 0.000 1.208 59 Y HN -0.090 nan 8.280 nan 0.000 0.511 60 E N 1.410 121.671 120.200 0.102 0.000 2.410 60 E HA 0.410 4.760 4.350 0.000 0.000 0.255 60 E C 0.234 176.875 176.600 0.069 0.000 1.194 60 E CA 0.768 57.229 56.400 0.102 0.000 0.955 60 E CB 0.320 30.062 29.700 0.070 0.000 0.988 60 E HN 0.463 nan 8.360 nan 0.000 0.461 61 N N 0.148 118.888 118.700 0.067 0.000 0.000 61 N HA 0.177 4.917 4.740 0.000 0.000 0.000 61 N C -0.894 174.643 175.510 0.046 0.000 0.000 61 N CA -0.450 nan 53.050 nan 0.000 0.000 61 N CB 0.199 nan 38.487 nan 0.000 0.000 61 N HN 0.340 nan 8.380 nan 0.000 0.000 62 K N 0.000 120.435 120.400 0.059 0.000 0.000 62 K HA 0.000 4.320 4.320 0.000 0.000 0.000 62 K CA 0.000 56.317 56.287 0.050 0.000 0.000 62 K CB 0.000 32.534 32.500 0.057 0.000 0.000 62 K HN 0.000 nan 8.250 nan 0.000 0.000