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 2a06_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 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.827 31.823 0.006 0.000 1.184 2 A N 1.045 123.871 122.820 0.010 0.000 2.480 2 A HA 0.938 5.258 4.320 0.000 0.000 0.289 2 A C -3.015 174.577 177.584 0.014 0.000 1.044 2 A CA -0.976 51.067 52.037 0.010 0.000 0.761 2 A CB 1.344 20.349 19.000 0.009 0.000 1.289 2 A HN 0.341 nan 8.150 nan 0.000 0.401 3 P HA 0.568 nan 4.420 nan 0.000 0.282 3 P C 0.430 177.743 177.300 0.021 0.000 1.249 3 P CA -0.218 62.895 63.100 0.022 0.000 0.806 3 P CB 1.113 32.828 31.700 0.025 0.000 0.984 4 T N -0.728 113.841 114.554 0.026 0.000 2.788 4 T HA 0.102 4.452 4.350 0.000 0.000 0.287 4 T C 1.072 175.790 174.700 0.029 0.000 1.007 4 T CA -0.679 61.437 62.100 0.026 0.000 1.005 4 T CB 0.395 69.280 68.868 0.028 0.000 1.012 4 T HN 0.215 nan 8.240 nan 0.000 0.530 5 L N 1.448 122.688 121.223 0.029 0.000 1.971 5 L HA -0.091 4.249 4.340 0.000 0.000 0.215 5 L C 2.876 179.769 176.870 0.038 0.000 1.072 5 L CA 2.970 57.826 54.840 0.027 0.000 0.758 5 L CB -1.553 40.525 42.059 0.031 0.000 0.889 5 L HN 1.078 nan 8.230 nan 0.000 0.433 6 T N -2.659 111.935 114.554 0.066 0.000 2.788 6 T HA -0.156 4.194 4.350 0.000 0.000 0.268 6 T C 1.887 176.664 174.700 0.128 0.000 1.044 6 T CA 1.173 63.340 62.100 0.112 0.000 1.139 6 T CB -1.082 67.859 68.868 0.121 0.000 0.867 6 T HN 0.421 nan 8.240 nan 0.000 0.454 7 A N 1.735 124.614 122.820 0.098 0.000 2.019 7 A HA -0.019 4.301 4.320 0.000 0.000 0.219 7 A C 2.581 180.234 177.584 0.115 0.000 1.164 7 A CA 0.885 52.997 52.037 0.125 0.000 0.644 7 A CB -0.424 18.624 19.000 0.080 0.000 0.805 7 A HN 0.322 nan 8.150 nan 0.000 0.449 8 R N -0.446 120.082 120.500 0.047 0.000 2.075 8 R HA 0.103 4.443 4.340 0.000 0.000 0.226 8 R C 2.030 178.286 176.300 -0.074 0.000 1.114 8 R CA 0.888 56.985 56.100 -0.004 0.000 0.972 8 R CB -0.961 29.330 30.300 -0.014 0.000 0.869 8 R HN 0.566 nan 8.270 nan 0.000 0.437 9 L N -0.222 120.932 121.223 -0.115 0.000 2.083 9 L HA -0.198 4.142 4.340 0.000 0.000 0.209 9 L C 2.438 178.989 176.870 -0.532 0.000 1.083 9 L CA 1.229 55.843 54.840 -0.376 0.000 0.752 9 L CB -0.566 41.262 42.059 -0.386 0.000 0.899 9 L HN 0.102 nan 8.230 nan 0.000 0.433 10 Y N 0.696 120.864 120.300 -0.220 0.000 2.089 10 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 10 Y C 2.812 178.703 175.900 -0.014 0.000 1.139 10 Y CA 1.785 59.890 58.100 0.009 0.000 1.123 10 Y CB -0.449 38.092 38.460 0.135 0.000 0.980 10 Y HN 0.043 nan 8.280 nan 0.000 0.493 11 S N 0.516 116.088 115.700 -0.212 0.000 2.370 11 S HA -0.191 4.279 4.470 0.000 0.000 0.226 11 S C 2.028 176.493 174.600 -0.226 0.000 1.033 11 S CA 1.851 59.904 58.200 -0.245 0.000 1.011 11 S CB -0.520 62.645 63.200 -0.057 0.000 0.852 11 S HN 0.467 nan 8.310 nan 0.000 0.457 12 L N -0.088 121.015 121.223 -0.199 0.000 2.145 12 L HA 0.154 4.494 4.340 0.000 0.000 0.201 12 L C 1.988 178.755 176.870 -0.172 0.000 1.075 12 L CA 0.837 55.580 54.840 -0.162 0.000 0.773 12 L CB -0.304 41.674 42.059 -0.137 0.000 0.936 12 L HN 0.235 nan 8.230 nan 0.000 0.451 13 L N -2.245 118.812 121.223 -0.276 0.000 2.467 13 L HA 0.111 4.451 4.340 0.000 0.000 0.213 13 L C 2.084 178.997 176.870 0.071 0.000 1.053 13 L CA 0.167 54.883 54.840 -0.206 0.000 0.847 13 L CB -0.123 41.710 42.059 -0.376 0.000 1.075 13 L HN 0.075 nan 8.230 nan 0.000 0.479 14 F N 0.080 120.071 119.950 0.069 0.000 2.473 14 F HA 0.135 4.662 4.527 0.000 0.000 0.294 14 F C 2.581 178.401 175.800 0.034 0.000 1.103 14 F CA 0.169 58.340 58.000 0.286 0.000 1.442 14 F CB -0.761 38.490 39.000 0.419 0.000 1.097 14 F HN -0.078 nan 8.300 nan 0.000 0.547 15 R N 0.860 121.233 120.500 -0.211 0.000 2.070 15 R HA -0.051 4.289 4.340 0.000 0.000 0.232 15 R C 0.722 176.984 176.300 -0.062 0.000 1.138 15 R CA 0.936 56.855 56.100 -0.301 0.000 0.936 15 R CB -0.007 29.977 30.300 -0.527 0.000 0.839 15 R HN 0.101 nan 8.270 nan 0.000 0.429 16 R N 0.134 120.615 120.500 -0.032 0.000 2.543 16 R HA 0.045 4.385 4.340 0.000 0.000 0.277 16 R C 0.997 177.341 176.300 0.074 0.000 1.074 16 R CA -0.023 56.083 56.100 0.011 0.000 1.076 16 R CB 0.852 31.156 30.300 0.007 0.000 0.993 16 R HN 0.160 nan 8.270 nan 0.000 0.459 17 T N 0.467 115.046 114.554 0.043 0.000 2.942 17 T HA -0.126 4.224 4.350 0.000 0.000 0.265 17 T C 1.934 176.706 174.700 0.121 0.000 1.062 17 T CA 1.675 63.810 62.100 0.058 0.000 1.139 17 T CB 0.019 68.884 68.868 -0.005 0.000 0.883 17 T HN 0.730 nan 8.240 nan 0.000 0.468 18 S N 0.766 116.512 115.700 0.078 0.000 2.387 18 S HA -0.104 4.366 4.470 0.000 0.000 0.226 18 S C 2.219 176.869 174.600 0.083 0.000 1.026 18 S CA 1.522 59.762 58.200 0.068 0.000 0.972 18 S CB -0.900 62.321 63.200 0.035 0.000 0.814 18 S HN 0.416 nan 8.310 nan 0.000 0.477 19 T N 0.633 115.241 114.554 0.090 0.000 2.812 19 T HA 0.035 4.385 4.350 0.000 0.000 0.264 19 T C 1.328 176.110 174.700 0.136 0.000 1.042 19 T CA 1.028 63.174 62.100 0.076 0.000 1.140 19 T CB -0.640 68.253 68.868 0.041 0.000 0.870 19 T HN 0.415 nan 8.240 nan 0.000 0.445 20 F N 1.852 121.841 119.950 0.064 0.000 2.161 20 F HA 0.042 4.569 4.527 0.000 0.000 0.300 20 F C 2.320 178.163 175.800 0.071 0.000 1.089 20 F CA 1.258 59.335 58.000 0.128 0.000 1.282 20 F CB -0.585 38.485 39.000 0.116 0.000 1.010 20 F HN 0.225 nan 8.300 nan 0.000 0.485 21 A N -0.045 122.931 122.820 0.260 0.000 1.898 21 A HA -0.136 4.184 4.320 0.000 0.000 0.216 21 A C 2.016 179.613 177.584 0.022 0.000 1.181 21 A CA 1.558 53.676 52.037 0.136 0.000 0.620 21 A CB -1.121 17.952 19.000 0.122 0.000 0.819 21 A HN 0.453 nan 8.150 nan 0.000 0.442 22 L N -0.350 120.884 121.223 0.018 0.000 2.291 22 L HA -0.013 4.327 4.340 0.000 0.000 0.214 22 L C 2.186 179.024 176.870 -0.053 0.000 1.120 22 L CA 2.350 57.177 54.840 -0.021 0.000 0.799 22 L CB -0.747 41.304 42.059 -0.012 0.000 0.925 22 L HN 0.329 nan 8.230 nan 0.000 0.446 23 T N -0.599 113.917 114.554 -0.063 0.000 2.896 23 T HA -0.023 4.327 4.350 0.000 0.000 0.263 23 T C 1.939 176.569 174.700 -0.116 0.000 1.050 23 T CA 1.635 63.686 62.100 -0.081 0.000 1.140 23 T CB -0.134 68.694 68.868 -0.067 0.000 0.877 23 T HN 0.272 nan 8.240 nan 0.000 0.457 24 I N 0.707 121.172 120.570 -0.174 0.000 2.315 24 I HA -0.128 4.042 4.170 0.000 0.000 0.248 24 I C 2.384 178.438 176.117 -0.106 0.000 1.117 24 I CA 0.685 61.884 61.300 -0.169 0.000 1.404 24 I CB -0.299 37.590 38.000 -0.185 0.000 1.071 24 I HN 0.078 nan 8.210 nan 0.000 0.419 25 V N 0.380 120.241 119.914 -0.088 0.000 2.216 25 V HA -0.267 3.853 4.120 0.000 0.000 0.243 25 V C 2.381 178.403 176.094 -0.120 0.000 1.044 25 V CA 1.860 64.111 62.300 -0.081 0.000 0.995 25 V CB -0.472 31.311 31.823 -0.068 0.000 0.633 25 V HN 0.203 nan 8.190 nan 0.000 0.446 26 V N 0.842 120.656 119.914 -0.166 0.000 2.490 26 V HA -0.188 3.932 4.120 0.000 0.000 0.250 26 V C 2.573 178.508 176.094 -0.265 0.000 1.061 26 V CA 2.020 64.130 62.300 -0.317 0.000 1.064 26 V CB -1.438 30.190 31.823 -0.324 0.000 0.670 26 V HN 0.655 nan 8.190 nan 0.000 0.461 27 G N -0.224 108.515 108.800 -0.103 0.000 2.421 27 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 27 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 27 G C 1.775 176.715 174.900 0.066 0.000 1.171 27 G CA 1.038 46.143 45.100 0.008 0.000 0.775 27 G HN 0.607 nan 8.290 nan 0.000 0.543 28 A N 0.470 123.293 122.820 0.005 0.000 1.902 28 A HA 0.104 4.424 4.320 0.000 0.000 0.217 28 A C 2.455 180.121 177.584 0.136 0.000 1.181 28 A CA 1.275 53.354 52.037 0.070 0.000 0.623 28 A CB -0.366 18.636 19.000 0.005 0.000 0.818 28 A HN 0.360 nan 8.150 nan 0.000 0.443 29 L N -1.866 119.367 121.223 0.017 0.000 2.005 29 L HA -0.141 4.199 4.340 0.000 0.000 0.207 29 L C 2.597 179.564 176.870 0.161 0.000 1.072 29 L CA 1.492 56.341 54.840 0.015 0.000 0.744 29 L CB -0.715 41.259 42.059 -0.143 0.000 0.895 29 L HN 0.450 nan 8.230 nan 0.000 0.433 30 F N -0.891 119.114 119.950 0.092 0.000 2.171 30 F HA -0.281 4.247 4.527 0.000 0.000 0.300 30 F C 2.512 178.379 175.800 0.111 0.000 1.090 30 F CA 0.773 58.822 58.000 0.083 0.000 1.293 30 F CB -0.226 38.820 39.000 0.076 0.000 1.013 30 F HN 0.029 nan 8.300 nan 0.000 0.486 31 F N 1.400 121.480 119.950 0.217 0.000 2.113 31 F HA -0.203 4.324 4.527 0.000 0.000 0.297 31 F C 2.445 178.345 175.800 0.167 0.000 1.103 31 F CA 1.926 60.014 58.000 0.148 0.000 1.248 31 F CB -0.549 38.488 39.000 0.061 0.000 0.999 31 F HN -0.063 nan 8.300 nan 0.000 0.475 32 E N 0.387 120.659 120.200 0.120 0.000 2.038 32 E HA -0.299 4.051 4.350 0.000 0.000 0.195 32 E C 2.559 179.158 176.600 -0.002 0.000 1.000 32 E CA 1.405 57.828 56.400 0.039 0.000 0.803 32 E CB -0.338 29.446 29.700 0.140 0.000 0.750 32 E HN 0.383 nan 8.360 nan 0.000 0.448 33 R N -0.173 120.356 120.500 0.049 0.000 2.080 33 R HA -0.173 4.167 4.340 0.000 0.000 0.236 33 R C 2.306 178.596 176.300 -0.017 0.000 1.137 33 R CA 1.518 57.640 56.100 0.036 0.000 0.943 33 R CB -0.379 29.972 30.300 0.085 0.000 0.846 33 R HN 0.250 nan 8.270 nan 0.000 0.431 34 A N 0.040 122.843 122.820 -0.029 0.000 1.930 34 A HA -0.172 4.148 4.320 0.000 0.000 0.217 34 A C 1.931 179.447 177.584 -0.114 0.000 1.175 34 A CA 1.098 53.099 52.037 -0.060 0.000 0.627 34 A CB -0.626 18.357 19.000 -0.029 0.000 0.815 34 A HN 0.503 nan 8.150 nan 0.000 0.443 35 F N 1.087 120.791 119.950 -0.410 0.000 2.113 35 F HA -0.124 4.403 4.527 0.000 0.000 0.297 35 F C 1.838 177.497 175.800 -0.236 0.000 1.103 35 F CA 1.934 59.657 58.000 -0.461 0.000 1.248 35 F CB -0.205 38.195 39.000 -1.000 0.000 0.999 35 F HN 0.208 nan 8.300 nan 0.000 0.475 36 D N 0.072 120.361 120.400 -0.185 0.000 2.123 36 D HA -0.193 4.447 4.640 0.000 0.000 0.196 36 D C 2.205 178.392 176.300 -0.188 0.000 0.992 36 D CA 1.504 55.390 54.000 -0.190 0.000 0.833 36 D CB -0.357 40.422 40.800 -0.035 0.000 0.954 36 D HN 0.516 nan 8.370 nan 0.000 0.455 37 Q N -0.087 119.634 119.800 -0.131 0.000 2.083 37 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 37 Q C 2.318 178.250 176.000 -0.113 0.000 0.969 37 Q CA 1.216 56.964 55.803 -0.091 0.000 0.838 37 Q CB -0.213 28.491 28.738 -0.057 0.000 0.900 37 Q HN 0.237 nan 8.270 nan 0.000 0.436 38 G N 1.054 109.759 108.800 -0.158 0.000 2.404 38 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 38 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 38 G C 1.549 176.338 174.900 -0.184 0.000 1.174 38 G CA 0.865 45.876 45.100 -0.148 0.000 0.780 38 G HN 0.402 nan 8.290 nan 0.000 0.537 39 A N 1.136 123.747 122.820 -0.348 0.000 1.877 39 A HA -0.071 4.249 4.320 0.000 0.000 0.216 39 A C 2.105 179.609 177.584 -0.132 0.000 1.186 39 A CA 2.128 53.962 52.037 -0.339 0.000 0.620 39 A CB -0.470 18.136 19.000 -0.656 0.000 0.822 39 A HN 0.280 nan 8.150 nan 0.000 0.443 40 D N 0.103 120.435 120.400 -0.114 0.000 2.117 40 D HA -0.077 4.563 4.640 0.000 0.000 0.197 40 D C 2.266 178.614 176.300 0.080 0.000 0.987 40 D CA 1.541 55.544 54.000 0.004 0.000 0.829 40 D CB -0.493 40.299 40.800 -0.013 0.000 0.961 40 D HN 0.421 nan 8.370 nan 0.000 0.460 41 A N 0.969 123.806 122.820 0.027 0.000 1.908 41 A HA -0.172 4.148 4.320 0.000 0.000 0.218 41 A C 2.411 180.048 177.584 0.089 0.000 1.181 41 A CA 1.051 53.117 52.037 0.050 0.000 0.627 41 A CB -0.778 18.222 19.000 -0.001 0.000 0.818 41 A HN 0.209 nan 8.150 nan 0.000 0.445 42 I N -2.213 118.396 120.570 0.064 0.000 2.179 42 I HA -0.276 3.894 4.170 0.000 0.000 0.242 42 I C 2.487 178.697 176.117 0.156 0.000 1.088 42 I CA 1.855 63.215 61.300 0.101 0.000 1.357 42 I CB -0.478 37.558 38.000 0.059 0.000 1.051 42 I HN 0.509 nan 8.210 nan 0.000 0.409 43 Y N 1.930 122.246 120.300 0.027 0.000 2.145 43 Y HA -0.275 4.276 4.550 0.000 0.000 0.286 43 Y C 2.463 178.401 175.900 0.063 0.000 1.145 43 Y CA 1.829 59.947 58.100 0.029 0.000 1.148 43 Y CB -0.281 38.179 38.460 0.000 0.000 0.981 43 Y HN 0.174 nan 8.280 nan 0.000 0.507 44 E N -1.762 118.511 120.200 0.121 0.000 2.204 44 E HA -0.246 4.104 4.350 0.000 0.000 0.194 44 E C 1.861 178.547 176.600 0.143 0.000 0.989 44 E CA 1.156 57.629 56.400 0.121 0.000 0.824 44 E CB -0.239 29.590 29.700 0.215 0.000 0.756 44 E HN 0.600 nan 8.360 nan 0.000 0.477 45 H N 0.669 119.751 119.070 0.019 0.000 2.333 45 H HA 0.020 4.577 4.556 0.000 0.000 0.302 45 H C 1.871 177.172 175.328 -0.045 0.000 1.075 45 H CA 1.323 57.363 56.048 -0.014 0.000 1.348 45 H CB -0.075 29.679 29.762 -0.014 0.000 1.393 45 H HN 0.042 nan 8.280 nan 0.000 0.509 46 I N 0.471 120.952 120.570 -0.148 0.000 2.335 46 I HA -0.240 3.930 4.170 0.000 0.000 0.251 46 I C 0.719 176.689 176.117 -0.245 0.000 1.129 46 I CA 1.259 62.429 61.300 -0.216 0.000 1.402 46 I CB -0.136 37.785 38.000 -0.131 0.000 1.069 46 I HN 0.364 nan 8.210 nan 0.000 0.424 47 N N 0.876 119.427 118.700 -0.249 0.000 2.328 47 N HA 0.047 4.787 4.740 0.000 0.000 0.247 47 N C -0.010 175.498 175.510 -0.004 0.000 1.165 47 N CA -0.077 52.862 53.050 -0.185 0.000 0.873 47 N CB 0.145 38.427 38.487 -0.342 0.000 1.125 47 N HN 0.150 nan 8.380 nan 0.000 0.513 48 E N 0.595 120.759 120.200 -0.061 0.000 2.652 48 E HA 0.071 4.421 4.350 0.000 0.000 0.255 48 E C 1.305 177.878 176.600 -0.046 0.000 0.952 48 E CA 1.156 57.487 56.400 -0.114 0.000 0.947 48 E CB -0.176 29.392 29.700 -0.220 0.000 0.912 48 E HN 0.527 nan 8.360 nan 0.000 0.489 49 G N 4.589 113.370 108.800 -0.031 0.000 2.212 49 G HA2 -0.389 3.571 3.960 0.000 0.000 0.266 49 G HA3 -0.389 3.571 3.960 0.000 0.000 0.266 49 G C 0.999 176.008 174.900 0.181 0.000 0.978 49 G CA 0.776 45.923 45.100 0.079 0.000 0.632 49 G HN 0.563 nan 8.290 nan 0.000 0.537 50 K N -0.472 120.054 120.400 0.210 0.000 2.308 50 K HA 0.347 4.667 4.320 0.000 0.000 0.197 50 K C 1.298 177.961 176.600 0.104 0.000 1.049 50 K CA 0.029 56.385 56.287 0.115 0.000 0.991 50 K CB 0.221 32.749 32.500 0.047 0.000 0.836 50 K HN 0.398 nan 8.250 nan 0.000 0.500 51 L N 0.761 122.008 121.223 0.041 0.000 2.453 51 L HA 0.034 4.374 4.340 0.000 0.000 0.261 51 L C 1.501 178.405 176.870 0.057 0.000 1.179 51 L CA -0.457 54.358 54.840 -0.041 0.000 0.813 51 L CB 0.398 42.279 42.059 -0.297 0.000 1.110 51 L HN 0.295 nan 8.230 nan 0.000 0.466 52 W N 2.721 123.994 121.300 -0.045 0.000 2.338 52 W HA -0.245 4.415 4.660 -0.000 0.000 0.304 52 W C 2.066 178.600 176.519 0.025 0.000 1.212 52 W CA 1.904 59.254 57.345 0.009 0.000 1.264 52 W CB 0.167 29.629 29.460 0.004 0.000 1.142 52 W HN 0.772 nan 8.180 nan 0.000 0.512 53 K N -0.331 120.039 120.400 -0.051 0.000 2.211 53 K HA -0.238 4.082 4.320 0.000 0.000 0.204 53 K C 1.501 178.075 176.600 -0.043 0.000 1.047 53 K CA 2.084 58.302 56.287 -0.116 0.000 0.935 53 K CB -1.097 31.372 32.500 -0.051 0.000 0.728 53 K HN 0.350 nan 8.250 nan 0.000 0.452 54 H N 0.539 119.588 119.070 -0.036 0.000 2.482 54 H HA 0.115 4.671 4.556 0.000 0.000 0.286 54 H C 1.943 177.277 175.328 0.010 0.000 1.017 54 H CA 1.068 57.114 56.048 -0.003 0.000 1.322 54 H CB 0.159 29.928 29.762 0.012 0.000 1.426 54 H HN 0.400 nan 8.280 nan 0.000 0.546 55 I N -1.648 118.908 120.570 -0.023 0.000 4.082 55 I HA 0.150 4.320 4.170 0.000 0.000 0.337 55 I C 1.875 177.665 176.117 -0.544 0.000 1.352 55 I CA 0.003 61.180 61.300 -0.206 0.000 1.097 55 I CB 0.220 38.204 38.000 -0.027 0.000 1.048 55 I HN -0.080 nan 8.210 nan 0.000 0.393 56 K N 2.483 122.474 120.400 -0.681 0.000 2.113 56 K HA -0.273 4.047 4.320 0.000 0.000 0.208 56 K C 2.320 178.648 176.600 -0.455 0.000 1.047 56 K CA 2.426 58.166 56.287 -0.912 0.000 0.928 56 K CB -0.474 31.500 32.500 -0.878 0.000 0.716 56 K HN 0.707 nan 8.250 nan 0.000 0.446 57 H N 0.074 118.963 119.070 -0.301 0.000 2.422 57 H HA -0.094 4.462 4.556 0.000 0.000 0.298 57 H C 1.159 176.322 175.328 -0.274 0.000 1.098 57 H CA 1.397 57.317 56.048 -0.214 0.000 1.315 57 H CB -0.245 29.419 29.762 -0.163 0.000 1.382 57 H HN 0.238 nan 8.280 nan 0.000 0.523 58 K N 0.151 119.899 120.400 -1.087 0.000 2.360 58 K HA -0.101 4.219 4.320 0.000 0.000 0.201 58 K C 0.662 176.713 176.600 -0.916 0.000 1.046 58 K CA 1.381 57.049 56.287 -1.031 0.000 0.945 58 K CB 0.049 31.714 32.500 -1.392 0.000 0.750 58 K HN 0.427 nan 8.250 nan 0.000 0.464 59 Y N 0.125 120.317 120.300 -0.179 0.000 2.423 59 Y HA 0.226 4.776 4.550 -0.000 0.000 0.257 59 Y C 0.568 176.468 175.900 -0.001 0.000 1.087 59 Y CA -0.647 57.425 58.100 -0.047 0.000 1.258 59 Y CB 0.306 38.787 38.460 0.036 0.000 1.237 59 Y HN -0.082 nan 8.280 nan 0.000 0.517 60 E N 0.814 121.060 120.200 0.077 0.000 2.421 60 E HA 0.361 4.711 4.350 0.000 0.000 0.253 60 E C 0.746 177.379 176.600 0.056 0.000 1.277 60 E CA 0.754 57.204 56.400 0.085 0.000 0.968 60 E CB 0.095 29.829 29.700 0.058 0.000 1.040 60 E HN 0.372 nan 8.360 nan 0.000 0.512 61 N N 0.072 118.806 118.700 0.056 0.000 3.128 61 N HA -0.121 4.619 4.740 0.000 0.000 0.215 61 N C -0.175 175.363 175.510 0.047 0.000 0.984 61 N CA 0.800 53.875 53.050 0.041 0.000 1.017 61 N CB -1.508 nan 38.487 nan 0.000 1.054 61 N HN 0.240 nan 8.380 nan 0.000 0.528 62 K N 0.000 120.437 120.400 0.061 0.000 0.000 62 K HA 0.000 4.320 4.320 0.000 0.000 0.000 62 K CA 0.000 56.322 56.287 0.059 0.000 0.000 62 K CB 0.000 32.545 32.500 0.076 0.000 0.000 62 K HN 0.000 nan 8.250 nan 0.000 0.000