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 1pp9_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 0.003 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 0.899 123.721 122.820 0.003 0.000 2.359 2 A HA 0.982 5.302 4.320 0.000 0.000 0.303 2 A C -2.247 175.340 177.584 0.005 0.000 1.066 2 A CA -1.115 50.924 52.037 0.003 0.000 0.730 2 A CB 1.132 20.133 19.000 0.002 0.000 1.211 2 A HN 0.265 nan 8.150 nan 0.000 0.439 3 P HA 0.535 nan 4.420 nan 0.000 0.282 3 P C 0.391 177.696 177.300 0.009 0.000 1.286 3 P CA -0.217 62.889 63.100 0.010 0.000 0.777 3 P CB 0.436 32.144 31.700 0.013 0.000 1.184 4 T N -2.726 111.836 114.554 0.013 0.000 2.938 4 T HA 0.282 4.632 4.350 0.000 0.000 0.285 4 T C 0.810 175.518 174.700 0.014 0.000 1.028 4 T CA -0.735 61.373 62.100 0.013 0.000 1.005 4 T CB 0.503 69.381 68.868 0.016 0.000 1.157 4 T HN 0.183 nan 8.240 nan 0.000 0.550 5 L N 1.329 122.561 121.223 0.015 0.000 1.989 5 L HA -0.030 4.310 4.340 0.000 0.000 0.211 5 L C 2.864 179.746 176.870 0.021 0.000 1.071 5 L CA 3.038 57.885 54.840 0.011 0.000 0.749 5 L CB -1.442 40.627 42.059 0.016 0.000 0.890 5 L HN 1.067 nan 8.230 nan 0.000 0.431 6 T N -2.616 111.967 114.554 0.048 0.000 2.759 6 T HA -0.185 4.165 4.350 0.000 0.000 0.269 6 T C 1.887 176.645 174.700 0.097 0.000 1.042 6 T CA 1.236 63.389 62.100 0.088 0.000 1.140 6 T CB -1.059 67.868 68.868 0.098 0.000 0.864 6 T HN 0.418 nan 8.240 nan 0.000 0.455 7 A N 2.010 124.872 122.820 0.069 0.000 1.933 7 A HA -0.040 4.280 4.320 0.000 0.000 0.218 7 A C 2.614 180.250 177.584 0.086 0.000 1.175 7 A CA 1.015 53.107 52.037 0.093 0.000 0.628 7 A CB -0.438 18.595 19.000 0.054 0.000 0.814 7 A HN 0.353 nan 8.150 nan 0.000 0.444 8 R N -0.360 120.152 120.500 0.020 0.000 2.073 8 R HA 0.043 4.383 4.340 0.000 0.000 0.229 8 R C 2.049 178.284 176.300 -0.109 0.000 1.120 8 R CA 1.038 57.120 56.100 -0.031 0.000 0.967 8 R CB -0.998 29.278 30.300 -0.039 0.000 0.862 8 R HN 0.572 nan 8.270 nan 0.000 0.436 9 L N -0.273 120.863 121.223 -0.145 0.000 2.083 9 L HA -0.201 4.140 4.340 0.000 0.000 0.209 9 L C 2.438 178.941 176.870 -0.612 0.000 1.083 9 L CA 1.205 55.800 54.840 -0.410 0.000 0.752 9 L CB -0.560 41.301 42.059 -0.329 0.000 0.899 9 L HN 0.098 nan 8.230 nan 0.000 0.433 10 Y N 0.708 120.834 120.300 -0.290 0.000 2.109 10 Y HA -0.266 4.284 4.550 0.000 0.000 0.285 10 Y C 2.834 178.680 175.900 -0.090 0.000 1.131 10 Y CA 1.717 59.760 58.100 -0.095 0.000 1.121 10 Y CB -0.452 38.042 38.460 0.056 0.000 0.987 10 Y HN 0.054 nan 8.280 nan 0.000 0.495 11 S N 0.712 116.308 115.700 -0.173 0.000 2.359 11 S HA -0.226 4.244 4.470 0.000 0.000 0.223 11 S C 2.036 176.499 174.600 -0.228 0.000 1.039 11 S CA 2.050 60.124 58.200 -0.211 0.000 1.042 11 S CB -0.703 62.467 63.200 -0.051 0.000 0.915 11 S HN 0.491 nan 8.310 nan 0.000 0.439 12 L N -0.056 121.043 121.223 -0.205 0.000 2.249 12 L HA 0.164 4.504 4.340 0.000 0.000 0.207 12 L C 1.960 178.717 176.870 -0.189 0.000 1.090 12 L CA 0.654 55.391 54.840 -0.172 0.000 0.802 12 L CB -0.373 41.602 42.059 -0.140 0.000 0.947 12 L HN 0.245 nan 8.230 nan 0.000 0.453 13 L N -2.017 119.022 121.223 -0.306 0.000 2.435 13 L HA 0.128 4.468 4.340 0.000 0.000 0.195 13 L C 2.256 179.151 176.870 0.042 0.000 1.072 13 L CA 0.277 54.974 54.840 -0.239 0.000 0.833 13 L CB -0.349 41.444 42.059 -0.444 0.000 1.081 13 L HN 0.025 nan 8.230 nan 0.000 0.485 14 F N 0.486 120.484 119.950 0.079 0.000 2.335 14 F HA 0.073 4.600 4.527 0.000 0.000 0.296 14 F C 2.626 178.421 175.800 -0.009 0.000 1.091 14 F CA 0.333 58.511 58.000 0.296 0.000 1.399 14 F CB -1.011 38.235 39.000 0.411 0.000 1.067 14 F HN -0.056 nan 8.300 nan 0.000 0.520 15 R N 0.974 121.333 120.500 -0.235 0.000 2.103 15 R HA -0.131 4.209 4.340 0.000 0.000 0.234 15 R C 0.618 176.862 176.300 -0.093 0.000 1.132 15 R CA 1.314 57.211 56.100 -0.340 0.000 0.925 15 R CB -0.142 29.823 30.300 -0.557 0.000 0.842 15 R HN 0.135 nan 8.270 nan 0.000 0.430 16 R N 0.209 120.678 120.500 -0.051 0.000 2.491 16 R HA 0.054 4.394 4.340 0.000 0.000 0.283 16 R C 1.023 177.361 176.300 0.063 0.000 1.072 16 R CA 0.079 56.178 56.100 -0.002 0.000 1.048 16 R CB 0.874 31.172 30.300 -0.003 0.000 0.983 16 R HN 0.188 nan 8.270 nan 0.000 0.450 17 T N 0.576 115.156 114.554 0.043 0.000 2.867 17 T HA -0.172 4.178 4.350 0.000 0.000 0.268 17 T C 2.008 176.779 174.700 0.119 0.000 1.057 17 T CA 1.782 63.926 62.100 0.073 0.000 1.136 17 T CB -0.051 68.830 68.868 0.021 0.000 0.874 17 T HN 0.750 nan 8.240 nan 0.000 0.466 18 S N 0.758 116.504 115.700 0.077 0.000 2.383 18 S HA -0.118 4.352 4.470 0.000 0.000 0.227 18 S C 2.191 176.841 174.600 0.082 0.000 1.026 18 S CA 1.720 59.961 58.200 0.068 0.000 0.981 18 S CB -0.784 62.440 63.200 0.039 0.000 0.818 18 S HN 0.418 nan 8.310 nan 0.000 0.472 19 T N -0.159 114.450 114.554 0.091 0.000 3.043 19 T HA 0.171 4.521 4.350 0.000 0.000 0.263 19 T C 1.123 175.911 174.700 0.147 0.000 1.094 19 T CA 0.536 62.685 62.100 0.083 0.000 1.127 19 T CB -0.572 68.320 68.868 0.040 0.000 0.905 19 T HN 0.486 nan 8.240 nan 0.000 0.490 20 F N 1.266 121.258 119.950 0.070 0.000 2.325 20 F HA 0.280 4.807 4.527 0.000 0.000 0.299 20 F C 2.125 177.970 175.800 0.075 0.000 1.090 20 F CA 0.851 58.927 58.000 0.127 0.000 1.392 20 F CB -0.154 38.908 39.000 0.103 0.000 1.053 20 F HN 0.216 nan 8.300 nan 0.000 0.521 21 A N -0.174 122.751 122.820 0.175 0.000 1.903 21 A HA -0.018 4.302 4.320 0.000 0.000 0.213 21 A C 1.949 179.544 177.584 0.019 0.000 1.185 21 A CA 1.008 53.096 52.037 0.085 0.000 0.628 21 A CB -1.001 18.064 19.000 0.108 0.000 0.830 21 A HN 0.397 nan 8.150 nan 0.000 0.446 22 L N 0.017 121.259 121.223 0.031 0.000 2.083 22 L HA -0.112 4.228 4.340 0.000 0.000 0.209 22 L C 2.413 179.281 176.870 -0.003 0.000 1.083 22 L CA 2.546 57.398 54.840 0.019 0.000 0.752 22 L CB -0.727 41.345 42.059 0.022 0.000 0.899 22 L HN 0.361 nan 8.230 nan 0.000 0.433 23 T N -0.213 114.323 114.554 -0.030 0.000 2.746 23 T HA -0.161 4.189 4.350 0.000 0.000 0.267 23 T C 1.899 176.550 174.700 -0.082 0.000 1.039 23 T CA 2.035 64.101 62.100 -0.057 0.000 1.142 23 T CB -0.293 68.541 68.868 -0.057 0.000 0.866 23 T HN 0.326 nan 8.240 nan 0.000 0.444 24 I N 0.287 120.775 120.570 -0.136 0.000 2.286 24 I HA -0.101 4.069 4.170 0.000 0.000 0.245 24 I C 2.485 178.580 176.117 -0.036 0.000 1.104 24 I CA 0.612 61.836 61.300 -0.128 0.000 1.397 24 I CB -0.403 37.495 38.000 -0.170 0.000 1.072 24 I HN 0.066 nan 8.210 nan 0.000 0.417 25 V N 0.689 120.599 119.914 -0.006 0.000 2.255 25 V HA -0.262 3.858 4.120 0.000 0.000 0.247 25 V C 2.463 178.603 176.094 0.076 0.000 1.051 25 V CA 1.896 64.214 62.300 0.031 0.000 1.018 25 V CB -0.179 31.665 31.823 0.034 0.000 0.641 25 V HN 0.212 nan 8.190 nan 0.000 0.445 26 V N 0.461 120.428 119.914 0.089 0.000 2.295 26 V HA -0.177 3.943 4.120 0.000 0.000 0.246 26 V C 2.639 178.887 176.094 0.256 0.000 1.049 26 V CA 2.182 64.592 62.300 0.183 0.000 1.024 26 V CB -1.499 30.391 31.823 0.111 0.000 0.648 26 V HN 0.623 nan 8.190 nan 0.000 0.447 27 G N -0.460 108.410 108.800 0.118 0.000 2.442 27 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 27 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 27 G C 1.736 176.756 174.900 0.201 0.000 1.141 27 G CA 1.115 46.291 45.100 0.127 0.000 0.763 27 G HN 0.620 nan 8.290 nan 0.000 0.554 28 A N 0.483 123.383 122.820 0.133 0.000 1.898 28 A HA 0.148 4.468 4.320 0.000 0.000 0.216 28 A C 2.415 180.117 177.584 0.198 0.000 1.181 28 A CA 1.188 53.307 52.037 0.137 0.000 0.620 28 A CB -0.337 18.697 19.000 0.056 0.000 0.819 28 A HN 0.352 nan 8.150 nan 0.000 0.442 29 L N -2.309 119.014 121.223 0.167 0.000 2.109 29 L HA -0.091 4.249 4.340 0.000 0.000 0.207 29 L C 2.402 179.301 176.870 0.050 0.000 1.086 29 L CA 0.982 55.871 54.840 0.082 0.000 0.760 29 L CB -0.475 41.598 42.059 0.023 0.000 0.910 29 L HN 0.347 nan 8.230 nan 0.000 0.437 30 F N -0.822 119.183 119.950 0.091 0.000 2.163 30 F HA -0.199 4.328 4.527 0.000 0.000 0.297 30 F C 2.334 178.205 175.800 0.118 0.000 1.094 30 F CA 1.465 59.517 58.000 0.087 0.000 1.290 30 F CB -0.521 38.526 39.000 0.078 0.000 1.017 30 F HN -0.051 nan 8.300 nan 0.000 0.483 31 F N 1.140 121.213 119.950 0.205 0.000 2.134 31 F HA -0.208 4.319 4.527 0.000 0.000 0.299 31 F C 2.487 178.370 175.800 0.139 0.000 1.097 31 F CA 1.990 60.076 58.000 0.143 0.000 1.264 31 F CB -0.572 38.471 39.000 0.071 0.000 1.001 31 F HN 0.059 nan 8.300 nan 0.000 0.479 32 E N 0.262 120.558 120.200 0.160 0.000 2.070 32 E HA -0.306 4.044 4.350 0.000 0.000 0.197 32 E C 2.496 179.083 176.600 -0.022 0.000 1.004 32 E CA 1.541 57.978 56.400 0.061 0.000 0.805 32 E CB -0.260 29.505 29.700 0.108 0.000 0.744 32 E HN 0.429 nan 8.360 nan 0.000 0.451 33 R N -0.301 120.179 120.500 -0.033 0.000 2.070 33 R HA -0.125 4.215 4.340 0.000 0.000 0.233 33 R C 2.396 178.658 176.300 -0.064 0.000 1.137 33 R CA 1.420 57.485 56.100 -0.058 0.000 0.945 33 R CB -0.321 29.920 30.300 -0.099 0.000 0.845 33 R HN 0.247 nan 8.270 nan 0.000 0.430 34 A N 0.061 122.845 122.820 -0.060 0.000 1.902 34 A HA -0.196 4.124 4.320 0.000 0.000 0.217 34 A C 1.980 179.483 177.584 -0.135 0.000 1.181 34 A CA 1.234 53.231 52.037 -0.065 0.000 0.623 34 A CB -0.693 18.304 19.000 -0.006 0.000 0.818 34 A HN 0.464 nan 8.150 nan 0.000 0.443 35 F N 1.005 120.686 119.950 -0.448 0.000 2.113 35 F HA -0.150 4.377 4.527 0.000 0.000 0.297 35 F C 1.887 177.541 175.800 -0.244 0.000 1.103 35 F CA 2.034 59.742 58.000 -0.487 0.000 1.248 35 F CB -0.118 38.286 39.000 -0.994 0.000 0.999 35 F HN 0.218 nan 8.300 nan 0.000 0.475 36 D N -0.079 120.259 120.400 -0.104 0.000 2.117 36 D HA -0.183 4.457 4.640 0.000 0.000 0.198 36 D C 2.236 178.444 176.300 -0.154 0.000 0.982 36 D CA 1.294 55.224 54.000 -0.117 0.000 0.828 36 D CB -0.425 40.368 40.800 -0.011 0.000 0.967 36 D HN 0.455 nan 8.370 nan 0.000 0.464 37 Q N 0.026 119.756 119.800 -0.118 0.000 2.050 37 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 37 Q C 2.233 178.164 176.000 -0.115 0.000 0.980 37 Q CA 1.457 57.206 55.803 -0.090 0.000 0.840 37 Q CB -0.276 28.424 28.738 -0.063 0.000 0.898 37 Q HN 0.269 nan 8.270 nan 0.000 0.424 38 G N 0.415 109.114 108.800 -0.168 0.000 2.433 38 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 38 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 38 G C 1.459 176.234 174.900 -0.210 0.000 1.186 38 G CA 0.885 45.880 45.100 -0.174 0.000 0.779 38 G HN 0.437 nan 8.290 nan 0.000 0.543 39 A N 0.867 123.462 122.820 -0.375 0.000 1.933 39 A HA -0.039 4.281 4.320 0.000 0.000 0.218 39 A C 2.097 179.605 177.584 -0.126 0.000 1.175 39 A CA 2.120 53.957 52.037 -0.335 0.000 0.628 39 A CB -0.412 18.222 19.000 -0.610 0.000 0.814 39 A HN 0.278 nan 8.150 nan 0.000 0.444 40 D N 0.070 120.404 120.400 -0.110 0.000 2.144 40 D HA -0.043 4.597 4.640 0.000 0.000 0.199 40 D C 2.219 178.559 176.300 0.067 0.000 0.984 40 D CA 1.480 55.480 54.000 -0.001 0.000 0.834 40 D CB -0.373 40.416 40.800 -0.018 0.000 0.955 40 D HN 0.420 nan 8.370 nan 0.000 0.465 41 A N 0.596 123.426 122.820 0.016 0.000 1.930 41 A HA -0.112 4.208 4.320 0.000 0.000 0.217 41 A C 2.363 179.992 177.584 0.074 0.000 1.175 41 A CA 0.765 52.826 52.037 0.041 0.000 0.627 41 A CB -0.594 18.401 19.000 -0.009 0.000 0.815 41 A HN 0.189 nan 8.150 nan 0.000 0.443 42 I N -2.096 118.502 120.570 0.047 0.000 2.179 42 I HA -0.253 3.917 4.170 0.000 0.000 0.242 42 I C 2.488 178.687 176.117 0.137 0.000 1.088 42 I CA 1.787 63.132 61.300 0.076 0.000 1.357 42 I CB -0.501 37.517 38.000 0.030 0.000 1.051 42 I HN 0.512 nan 8.210 nan 0.000 0.409 43 Y N 2.010 122.322 120.300 0.021 0.000 2.145 43 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 43 Y C 2.446 178.387 175.900 0.070 0.000 1.145 43 Y CA 1.835 59.955 58.100 0.033 0.000 1.148 43 Y CB -0.231 38.233 38.460 0.008 0.000 0.981 43 Y HN 0.176 nan 8.280 nan 0.000 0.507 44 E N -1.734 118.553 120.200 0.145 0.000 2.150 44 E HA -0.238 4.112 4.350 0.000 0.000 0.193 44 E C 1.843 178.520 176.600 0.127 0.000 0.985 44 E CA 1.148 57.634 56.400 0.143 0.000 0.814 44 E CB -0.241 29.599 29.700 0.233 0.000 0.752 44 E HN 0.598 nan 8.360 nan 0.000 0.466 45 H N 0.681 119.757 119.070 0.010 0.000 2.363 45 H HA 0.030 4.586 4.556 0.000 0.000 0.301 45 H C 1.866 177.158 175.328 -0.060 0.000 1.074 45 H CA 1.270 57.300 56.048 -0.030 0.000 1.354 45 H CB -0.010 29.738 29.762 -0.025 0.000 1.397 45 H HN 0.048 nan 8.280 nan 0.000 0.516 46 I N 0.351 120.864 120.570 -0.095 0.000 2.423 46 I HA -0.225 3.945 4.170 0.000 0.000 0.254 46 I C 0.591 176.583 176.117 -0.208 0.000 1.151 46 I CA 1.170 62.378 61.300 -0.153 0.000 1.421 46 I CB -0.119 37.815 38.000 -0.110 0.000 1.079 46 I HN 0.365 nan 8.210 nan 0.000 0.431 47 N N 0.928 119.497 118.700 -0.219 0.000 2.401 47 N HA 0.072 4.812 4.740 0.000 0.000 0.264 47 N C -0.115 175.381 175.510 -0.024 0.000 1.238 47 N CA -0.074 52.878 53.050 -0.163 0.000 0.889 47 N CB 0.318 38.632 38.487 -0.289 0.000 1.196 47 N HN 0.165 nan 8.380 nan 0.000 0.511 48 E N 0.251 120.367 120.200 -0.140 0.000 2.480 48 E HA 0.199 4.549 4.350 0.000 0.000 0.258 48 E C 1.274 177.754 176.600 -0.200 0.000 0.984 48 E CA 1.164 57.394 56.400 -0.283 0.000 0.930 48 E CB -0.006 29.481 29.700 -0.355 0.000 0.936 48 E HN 0.486 nan 8.360 nan 0.000 0.466 49 G N 4.381 113.022 108.800 -0.265 0.000 2.205 49 G HA2 -0.363 3.597 3.960 0.000 0.000 0.261 49 G HA3 -0.363 3.597 3.960 0.000 0.000 0.261 49 G C 0.954 175.945 174.900 0.152 0.000 0.980 49 G CA 0.656 45.743 45.100 -0.022 0.000 0.632 49 G HN 0.560 nan 8.290 nan 0.000 0.533 50 K N -0.453 120.081 120.400 0.223 0.000 2.308 50 K HA 0.361 4.681 4.320 0.000 0.000 0.197 50 K C 1.170 177.856 176.600 0.143 0.000 1.049 50 K CA -0.014 56.358 56.287 0.142 0.000 0.991 50 K CB 0.290 32.830 32.500 0.066 0.000 0.836 50 K HN 0.383 nan 8.250 nan 0.000 0.500 51 L N 0.959 122.252 121.223 0.116 0.000 2.418 51 L HA 0.062 4.402 4.340 0.000 0.000 0.265 51 L C 1.424 178.305 176.870 0.017 0.000 1.143 51 L CA -0.510 54.307 54.840 -0.039 0.000 0.809 51 L CB 0.518 42.388 42.059 -0.316 0.000 1.124 51 L HN 0.302 nan 8.230 nan 0.000 0.456 52 W N 3.266 124.538 121.300 -0.047 0.000 2.325 52 W HA -0.256 4.404 4.660 -0.000 0.000 0.299 52 W C 1.950 178.472 176.519 0.006 0.000 1.215 52 W CA 1.986 59.335 57.345 0.007 0.000 1.244 52 W CB 0.197 29.660 29.460 0.006 0.000 1.140 52 W HN 0.761 nan 8.180 nan 0.000 0.523 53 K N -0.515 119.816 120.400 -0.116 0.000 2.362 53 K HA -0.201 4.119 4.320 0.000 0.000 0.200 53 K C 1.436 177.964 176.600 -0.120 0.000 1.046 53 K CA 1.917 58.102 56.287 -0.171 0.000 0.952 53 K CB -0.951 31.495 32.500 -0.090 0.000 0.753 53 K HN 0.332 nan 8.250 nan 0.000 0.466 54 H N 0.671 119.704 119.070 -0.062 0.000 2.497 54 H HA 0.129 4.685 4.556 0.000 0.000 0.282 54 H C 2.004 177.326 175.328 -0.010 0.000 1.003 54 H CA 1.077 57.110 56.048 -0.025 0.000 1.307 54 H CB 0.191 29.949 29.762 -0.007 0.000 1.437 54 H HN 0.361 nan 8.280 nan 0.000 0.544 55 I N -1.597 118.937 120.570 -0.059 0.000 4.057 55 I HA 0.138 4.308 4.170 0.000 0.000 0.334 55 I C 1.931 177.654 176.117 -0.658 0.000 1.308 55 I CA 0.106 61.246 61.300 -0.266 0.000 1.125 55 I CB 0.177 38.116 38.000 -0.101 0.000 1.034 55 I HN -0.063 nan 8.210 nan 0.000 0.401 56 K N 2.419 122.367 120.400 -0.754 0.000 2.089 56 K HA -0.280 4.040 4.320 0.000 0.000 0.210 56 K C 2.359 178.663 176.600 -0.494 0.000 1.048 56 K CA 2.460 58.206 56.287 -0.903 0.000 0.926 56 K CB -0.515 31.468 32.500 -0.861 0.000 0.714 56 K HN 0.698 nan 8.250 nan 0.000 0.448 57 H N 0.242 119.122 119.070 -0.316 0.000 2.426 57 H HA -0.133 4.423 4.556 0.000 0.000 0.298 57 H C 1.227 176.396 175.328 -0.265 0.000 1.107 57 H CA 1.579 57.497 56.048 -0.218 0.000 1.298 57 H CB -0.282 29.380 29.762 -0.167 0.000 1.377 57 H HN 0.261 nan 8.280 nan 0.000 0.519 58 K N 0.163 119.882 120.400 -1.134 0.000 2.280 58 K HA -0.105 4.215 4.320 0.000 0.000 0.202 58 K C 1.019 177.178 176.600 -0.734 0.000 1.047 58 K CA 1.507 57.212 56.287 -0.970 0.000 0.942 58 K CB 0.013 31.710 32.500 -1.339 0.000 0.739 58 K HN 0.417 nan 8.250 nan 0.000 0.457 59 Y N 0.643 120.830 120.300 -0.189 0.000 2.467 59 Y HA 0.213 4.763 4.550 -0.000 0.000 0.259 59 Y C 0.540 176.440 175.900 -0.000 0.000 1.084 59 Y CA -0.655 57.415 58.100 -0.050 0.000 1.275 59 Y CB 0.057 38.539 38.460 0.037 0.000 1.208 59 Y HN -0.080 nan 8.280 nan 0.000 0.511 60 E N 1.317 121.569 120.200 0.086 0.000 2.447 60 E HA 0.296 4.646 4.350 0.000 0.000 0.259 60 E C 0.538 177.178 176.600 0.066 0.000 1.196 60 E CA 1.000 57.455 56.400 0.092 0.000 0.995 60 E CB 0.010 29.741 29.700 0.052 0.000 0.974 60 E HN 0.430 nan 8.360 nan 0.000 0.465 61 N N 0.980 119.720 118.700 0.067 0.000 5.120 61 N HA -0.043 4.697 4.740 0.000 0.000 0.261 61 N C -0.863 174.680 175.510 0.055 0.000 0.847 61 N CA 0.370 53.450 53.050 0.050 0.000 1.861 61 N CB -1.167 nan 38.487 nan 0.000 1.722 61 N HN 0.312 nan 8.380 nan 0.000 0.771 62 K N 0.000 120.436 120.400 0.060 0.000 0.000 62 K HA 0.000 4.320 4.320 0.000 0.000 0.000 62 K CA 0.000 56.321 56.287 0.057 0.000 0.000 62 K CB 0.000 32.543 32.500 0.072 0.000 0.000 62 K HN 0.000 nan 8.250 nan 0.000 0.000