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 3ej9_1_E DATA FIRST_RESID 1 DATA SEQUENCE PMISCDMRYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VQHGEHLPDY VPGN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.378 177.300 0.130 0.000 1.155 1 P CA 0.000 63.145 63.100 0.074 0.000 0.800 1 P CB 0.000 31.730 31.700 0.051 0.000 0.726 2 M N 1.464 121.151 119.600 0.144 0.000 2.326 2 M HA 0.572 5.053 4.480 0.002 0.000 0.306 2 M C -0.801 175.615 176.300 0.192 0.000 1.054 2 M CA -0.065 55.380 55.300 0.242 0.000 0.922 2 M CB 1.873 34.627 32.600 0.256 0.000 1.632 2 M HN 0.160 nan 8.290 nan 0.000 0.436 3 I N 1.581 122.283 120.570 0.221 0.000 2.509 3 I HA 0.707 4.878 4.170 0.002 0.000 0.293 3 I C -0.388 175.897 176.117 0.280 0.000 1.020 3 I CA -0.618 60.812 61.300 0.217 0.000 1.088 3 I CB 2.201 40.304 38.000 0.171 0.000 1.267 3 I HN 0.769 nan 8.210 nan 0.000 0.430 4 S N 3.843 119.665 115.700 0.204 0.000 2.566 4 S HA 0.690 5.161 4.470 0.002 0.000 0.298 4 S C -0.971 173.725 174.600 0.160 0.000 1.083 4 S CA -0.766 57.502 58.200 0.113 0.000 0.978 4 S CB 2.032 65.265 63.200 0.055 0.000 1.073 4 S HN 0.776 nan 8.310 nan 0.000 0.491 5 C N 2.157 121.502 119.300 0.076 0.000 2.442 5 C HA 0.590 5.051 4.460 0.002 0.000 0.335 5 C C -1.243 173.757 174.990 0.017 0.000 1.134 5 C CA -0.461 58.618 59.018 0.102 0.000 1.344 5 C CB -0.706 27.173 27.740 0.231 0.000 1.956 5 C HN 1.008 nan 8.230 nan 0.000 0.438 6 D N 6.463 126.900 120.400 0.061 0.000 2.249 6 D HA 0.672 5.313 4.640 0.002 0.000 0.246 6 D C 0.111 176.518 176.300 0.179 0.000 1.114 6 D CA 0.392 54.468 54.000 0.127 0.000 0.854 6 D CB 1.004 41.897 40.800 0.154 0.000 1.132 6 D HN 0.810 nan 8.370 nan 0.000 0.461 7 M N -0.519 119.130 119.600 0.082 0.000 2.773 7 M HA 0.512 4.993 4.480 0.002 0.000 0.270 7 M C -1.183 174.852 176.300 -0.442 0.000 1.238 7 M CA -1.113 53.999 55.300 -0.313 0.000 0.832 7 M CB 1.921 34.363 32.600 -0.264 0.000 1.672 7 M HN -0.058 nan 8.290 nan 0.000 0.480 8 R N 0.809 120.870 120.500 -0.733 0.000 2.643 8 R HA 0.331 4.672 4.340 0.002 0.000 0.270 8 R C -1.145 175.040 176.300 -0.192 0.000 1.061 8 R CA -0.182 55.675 56.100 -0.405 0.000 1.107 8 R CB 0.288 30.405 30.300 -0.304 0.000 0.999 8 R HN 0.521 nan 8.270 nan 0.000 0.460 9 Y N 0.027 120.322 120.300 -0.007 0.000 2.757 9 Y HA 0.028 4.578 4.550 -0.000 0.000 0.344 9 Y C 1.752 177.678 175.900 0.043 0.000 1.263 9 Y CA 1.949 60.059 58.100 0.016 0.000 1.493 9 Y CB 0.575 39.070 38.460 0.058 0.000 1.342 9 Y HN 0.911 nan 8.280 nan 0.000 0.627 10 G N 1.042 109.988 108.800 0.243 0.000 2.296 10 G HA2 -0.186 3.775 3.960 0.002 0.000 0.188 10 G HA3 -0.186 3.775 3.960 0.002 0.000 0.188 10 G C 0.036 175.065 174.900 0.214 0.000 1.000 10 G CA -0.811 44.454 45.100 0.274 0.000 0.672 10 G HN 0.495 nan 8.290 nan 0.000 0.483 11 R N 2.153 122.663 120.500 0.017 0.000 2.543 11 R HA 0.533 4.874 4.340 0.002 0.000 0.277 11 R C 1.284 177.612 176.300 0.047 0.000 1.074 11 R CA 0.756 56.848 56.100 -0.013 0.000 1.076 11 R CB 0.501 30.720 30.300 -0.134 0.000 0.993 11 R HN 0.427 nan 8.270 nan 0.000 0.459 12 T N -1.322 113.268 114.554 0.059 0.000 2.813 12 T HA 0.066 4.417 4.350 0.002 0.000 0.297 12 T C 0.581 175.300 174.700 0.033 0.000 1.036 12 T CA -0.771 61.359 62.100 0.051 0.000 1.044 12 T CB 0.732 69.630 68.868 0.051 0.000 0.993 12 T HN 0.417 nan 8.240 nan 0.000 0.535 13 D N 0.499 120.917 120.400 0.030 0.000 2.123 13 D HA -0.089 4.552 4.640 0.002 0.000 0.196 13 D C 2.049 178.363 176.300 0.022 0.000 0.992 13 D CA 1.522 55.536 54.000 0.024 0.000 0.833 13 D CB -0.200 40.614 40.800 0.022 0.000 0.954 13 D HN 0.802 nan 8.370 nan 0.000 0.455 14 E N 0.246 120.459 120.200 0.022 0.000 2.085 14 E HA -0.219 4.132 4.350 0.002 0.000 0.194 14 E C 2.186 178.797 176.600 0.018 0.000 0.994 14 E CA 0.956 57.368 56.400 0.019 0.000 0.801 14 E CB -0.065 29.646 29.700 0.019 0.000 0.743 14 E HN 0.399 nan 8.360 nan 0.000 0.453 15 Q N 0.457 120.269 119.800 0.020 0.000 2.079 15 Q HA -0.145 4.196 4.340 0.002 0.000 0.200 15 Q C 2.054 178.062 176.000 0.013 0.000 0.974 15 Q CA 1.141 56.952 55.803 0.013 0.000 0.840 15 Q CB 0.016 28.759 28.738 0.009 0.000 0.898 15 Q HN 0.149 nan 8.270 nan 0.000 0.430 16 K N 0.353 120.765 120.400 0.020 0.000 2.097 16 K HA -0.115 4.206 4.320 0.002 0.000 0.206 16 K C 2.092 178.730 176.600 0.064 0.000 1.049 16 K CA 0.990 57.303 56.287 0.044 0.000 0.933 16 K CB -0.047 32.470 32.500 0.028 0.000 0.717 16 K HN 0.104 nan 8.250 nan 0.000 0.442 17 R N 0.383 120.906 120.500 0.038 0.000 2.092 17 R HA -0.057 4.284 4.340 0.002 0.000 0.231 17 R C 2.374 178.682 176.300 0.013 0.000 1.119 17 R CA 1.165 57.284 56.100 0.032 0.000 0.970 17 R CB -0.289 30.023 30.300 0.021 0.000 0.864 17 R HN 0.172 nan 8.270 nan 0.000 0.440 18 A N 1.207 124.030 122.820 0.006 0.000 1.930 18 A HA -0.137 4.184 4.320 0.002 0.000 0.217 18 A C 2.062 179.627 177.584 -0.032 0.000 1.175 18 A CA 0.916 52.946 52.037 -0.012 0.000 0.627 18 A CB -0.390 18.605 19.000 -0.008 0.000 0.815 18 A HN 0.219 nan 8.150 nan 0.000 0.443 19 L N 0.827 122.039 121.223 -0.019 0.000 2.017 19 L HA -0.158 4.183 4.340 0.002 0.000 0.208 19 L C 2.821 179.597 176.870 -0.156 0.000 1.073 19 L CA 2.902 57.711 54.840 -0.052 0.000 0.745 19 L CB -0.744 41.331 42.059 0.025 0.000 0.894 19 L HN 0.509 nan 8.230 nan 0.000 0.432 20 S N -0.418 115.235 115.700 -0.078 0.000 2.368 20 S HA -0.159 4.312 4.470 0.002 0.000 0.225 20 S C 2.154 176.637 174.600 -0.194 0.000 1.030 20 S CA 1.029 59.105 58.200 -0.206 0.000 0.999 20 S CB -1.085 62.184 63.200 0.115 0.000 0.844 20 S HN 0.529 nan 8.310 nan 0.000 0.459 21 A N 1.827 124.590 122.820 -0.096 0.000 1.908 21 A HA 0.179 4.500 4.320 0.002 0.000 0.218 21 A C 2.420 179.942 177.584 -0.104 0.000 1.181 21 A CA 1.738 53.727 52.037 -0.079 0.000 0.627 21 A CB -1.792 17.182 19.000 -0.044 0.000 0.818 21 A HN 0.698 nan 8.150 nan 0.000 0.445 22 G N -0.381 108.349 108.800 -0.116 0.000 2.404 22 G HA2 -0.093 3.868 3.960 0.002 0.000 0.215 22 G HA3 -0.093 3.868 3.960 0.002 0.000 0.215 22 G C 1.565 176.376 174.900 -0.148 0.000 1.174 22 G CA 0.932 45.965 45.100 -0.110 0.000 0.780 22 G HN 0.420 nan 8.290 nan 0.000 0.537 23 L N -0.355 120.726 121.223 -0.237 0.000 2.046 23 L HA -0.033 4.308 4.340 0.002 0.000 0.208 23 L C 2.791 179.522 176.870 -0.233 0.000 1.077 23 L CA 0.290 54.958 54.840 -0.287 0.000 0.747 23 L CB -0.427 41.318 42.059 -0.522 0.000 0.896 23 L HN 0.122 nan 8.230 nan 0.000 0.432 24 L N -0.186 120.898 121.223 -0.231 0.000 2.042 24 L HA -0.217 4.124 4.340 0.002 0.000 0.210 24 L C 2.752 179.567 176.870 -0.091 0.000 1.076 24 L CA 1.680 56.435 54.840 -0.142 0.000 0.749 24 L CB -0.787 41.205 42.059 -0.110 0.000 0.893 24 L HN 0.194 nan 8.230 nan 0.000 0.432 25 R N -0.270 120.179 120.500 -0.086 0.000 2.073 25 R HA -0.159 4.182 4.340 0.002 0.000 0.234 25 R C 2.228 178.495 176.300 -0.055 0.000 1.134 25 R CA 2.134 58.199 56.100 -0.059 0.000 0.952 25 R CB -0.279 29.989 30.300 -0.054 0.000 0.850 25 R HN 0.366 nan 8.270 nan 0.000 0.433 26 V N -1.041 118.832 119.914 -0.068 0.000 2.427 26 V HA -0.142 3.979 4.120 0.002 0.000 0.248 26 V C 2.303 178.367 176.094 -0.049 0.000 1.051 26 V CA 1.179 63.445 62.300 -0.056 0.000 1.048 26 V CB -0.588 31.198 31.823 -0.060 0.000 0.666 26 V HN 0.173 nan 8.190 nan 0.000 0.456 27 I N 1.085 121.619 120.570 -0.060 0.000 2.252 27 I HA -0.169 4.002 4.170 0.002 0.000 0.245 27 I C 2.889 178.988 176.117 -0.029 0.000 1.102 27 I CA 2.144 63.418 61.300 -0.044 0.000 1.385 27 I CB -1.280 36.690 38.000 -0.050 0.000 1.064 27 I HN 0.503 nan 8.210 nan 0.000 0.414 28 S N 0.533 116.214 115.700 -0.031 0.000 2.359 28 S HA -0.218 4.253 4.470 0.002 0.000 0.224 28 S C 1.881 176.471 174.600 -0.017 0.000 1.035 28 S CA 1.605 59.794 58.200 -0.020 0.000 1.018 28 S CB -0.107 63.081 63.200 -0.020 0.000 0.876 28 S HN 0.466 nan 8.310 nan 0.000 0.448 29 E N 0.485 120.673 120.200 -0.021 0.000 2.110 29 E HA -0.065 4.286 4.350 0.002 0.000 0.193 29 E C 2.301 178.893 176.600 -0.014 0.000 0.988 29 E CA 1.051 57.441 56.400 -0.017 0.000 0.804 29 E CB -0.248 29.440 29.700 -0.020 0.000 0.745 29 E HN 0.628 nan 8.360 nan 0.000 0.458 30 A N 0.863 123.674 122.820 -0.016 0.000 1.970 30 A HA -0.097 4.224 4.320 0.002 0.000 0.216 30 A C 2.319 179.898 177.584 -0.008 0.000 1.170 30 A CA 1.689 53.718 52.037 -0.013 0.000 0.645 30 A CB -0.361 18.630 19.000 -0.015 0.000 0.816 30 A HN 0.351 nan 8.150 nan 0.000 0.447 31 T N -5.656 108.893 114.554 -0.007 0.000 2.990 31 T HA 0.412 4.763 4.350 0.002 0.000 0.250 31 T C 1.426 176.126 174.700 -0.001 0.000 1.041 31 T CA 1.131 63.229 62.100 -0.003 0.000 1.010 31 T CB 0.271 69.138 68.868 -0.000 0.000 1.003 31 T HN 1.633 nan 8.240 nan 0.000 0.499 32 G N 1.646 110.444 108.800 -0.003 0.000 2.155 32 G HA2 -0.220 3.741 3.960 0.002 0.000 0.257 32 G HA3 -0.220 3.741 3.960 0.002 0.000 0.257 32 G C -0.194 174.706 174.900 0.001 0.000 0.983 32 G CA 0.085 45.184 45.100 -0.002 0.000 0.676 32 G HN 0.608 nan 8.290 nan 0.000 0.528 33 E N 1.493 121.695 120.200 0.002 0.000 2.289 33 E HA 0.313 4.664 4.350 0.002 0.000 0.278 33 E C -1.986 174.618 176.600 0.006 0.000 1.032 33 E CA -1.522 54.882 56.400 0.007 0.000 0.854 33 E CB 1.516 31.223 29.700 0.011 0.000 1.046 33 E HN 0.295 nan 8.360 nan 0.000 0.409 34 P HA 0.064 nan 4.420 nan 0.000 0.274 34 P C 0.651 177.959 177.300 0.013 0.000 1.237 34 P CA -0.232 62.874 63.100 0.009 0.000 0.793 34 P CB 1.036 32.742 31.700 0.011 0.000 0.977 35 R N 1.426 121.932 120.500 0.009 0.000 2.140 35 R HA -0.247 4.094 4.340 0.002 0.000 0.250 35 R C 1.958 178.275 176.300 0.028 0.000 1.150 35 R CA 2.184 58.291 56.100 0.012 0.000 0.966 35 R CB -0.409 29.895 30.300 0.008 0.000 0.869 35 R HN 0.543 nan 8.270 nan 0.000 0.445 36 E N -0.310 119.907 120.200 0.028 0.000 2.265 36 E HA -0.190 4.161 4.350 0.002 0.000 0.196 36 E C 0.636 177.264 176.600 0.047 0.000 0.996 36 E CA 1.071 57.493 56.400 0.036 0.000 0.832 36 E CB 0.014 29.730 29.700 0.027 0.000 0.756 36 E HN 0.269 nan 8.360 nan 0.000 0.491 37 N N -0.220 118.506 118.700 0.044 0.000 2.251 37 N HA 0.172 4.913 4.740 0.002 0.000 0.217 37 N C -1.032 174.521 175.510 0.072 0.000 1.124 37 N CA -0.007 53.074 53.050 0.051 0.000 0.843 37 N CB 0.415 38.922 38.487 0.035 0.000 1.024 37 N HN 0.018 nan 8.380 nan 0.000 0.501 38 I N 0.561 121.183 120.570 0.086 0.000 2.433 38 I HA 0.321 4.492 4.170 0.002 0.000 0.292 38 I C -1.059 175.168 176.117 0.182 0.000 1.001 38 I CA -1.114 60.250 61.300 0.106 0.000 1.119 38 I CB 1.530 39.559 38.000 0.048 0.000 1.289 38 I HN -0.102 nan 8.210 nan 0.000 0.438 39 F N 7.471 127.463 119.950 0.070 0.000 2.508 39 F HA 0.687 5.215 4.527 0.001 0.000 0.325 39 F C -1.604 174.306 175.800 0.182 0.000 1.090 39 F CA -0.888 57.169 58.000 0.095 0.000 0.945 39 F CB 1.592 40.627 39.000 0.057 0.000 1.156 39 F HN 0.285 nan 8.300 nan 0.000 0.463 40 F N 6.598 125.926 119.950 -1.038 0.000 2.569 40 F HA 0.695 5.225 4.527 0.004 0.000 0.312 40 F C -1.810 173.423 175.800 -0.945 0.000 1.109 40 F CA -1.222 56.334 58.000 -0.740 0.000 0.919 40 F CB 1.710 40.501 39.000 -0.348 0.000 1.211 40 F HN 0.404 nan 8.300 nan 0.000 0.446 41 V N 4.831 124.103 119.914 -1.069 0.000 2.588 41 V HA 0.603 4.724 4.120 0.002 0.000 0.304 41 V C -0.481 175.089 176.094 -0.873 0.000 1.042 41 V CA -0.886 60.924 62.300 -0.817 0.000 0.877 41 V CB 1.472 33.148 31.823 -0.245 0.000 0.996 41 V HN 0.717 nan 8.190 nan 0.000 0.425 42 I N 4.404 124.531 120.570 -0.739 0.000 2.353 42 I HA 0.547 4.718 4.170 0.002 0.000 0.293 42 I C 0.308 176.280 176.117 -0.242 0.000 0.992 42 I CA -0.409 60.620 61.300 -0.452 0.000 1.268 42 I CB 1.330 39.115 38.000 -0.359 0.000 1.387 42 I HN 0.580 nan 8.210 nan 0.000 0.478 43 R N 5.911 126.315 120.500 -0.159 0.000 2.310 43 R HA 0.460 4.801 4.340 0.002 0.000 0.324 43 R C -0.902 175.325 176.300 -0.121 0.000 0.955 43 R CA -0.685 55.347 56.100 -0.113 0.000 0.830 43 R CB 1.703 31.960 30.300 -0.071 0.000 1.154 43 R HN 0.580 nan 8.270 nan 0.000 0.458 44 E N 0.875 120.937 120.200 -0.231 0.000 2.214 44 E HA 0.600 4.951 4.350 0.002 0.000 0.274 44 E C -0.155 176.078 176.600 -0.611 0.000 0.977 44 E CA -0.757 55.359 56.400 -0.474 0.000 0.827 44 E CB 2.188 31.421 29.700 -0.778 0.000 1.130 44 E HN 0.697 nan 8.360 nan 0.000 0.394 45 G N 0.480 109.004 108.800 -0.461 0.000 2.682 45 G HA2 0.343 4.304 3.960 0.002 0.000 0.290 45 G HA3 0.343 4.304 3.960 0.002 0.000 0.290 45 G C -0.861 174.175 174.900 0.227 0.000 1.425 45 G CA -0.671 44.348 45.100 -0.135 0.000 0.807 45 G HN 0.397 nan 8.290 nan 0.000 0.482 46 S N -0.858 115.073 115.700 0.385 0.000 2.584 46 S HA 0.380 4.851 4.470 0.002 0.000 0.270 46 S C 1.826 176.656 174.600 0.384 0.000 1.346 46 S CA 0.275 58.703 58.200 0.379 0.000 1.018 46 S CB 1.333 64.695 63.200 0.271 0.000 0.899 46 S HN 1.138 nan 8.310 nan 0.000 0.542 47 G N 1.065 110.041 108.800 0.295 0.000 2.469 47 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 47 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 47 G C 1.235 176.331 174.900 0.327 0.000 1.150 47 G CA 0.746 46.014 45.100 0.280 0.000 0.763 47 G HN 0.642 nan 8.290 nan 0.000 0.561 48 I N 1.262 121.988 120.570 0.260 0.000 2.530 48 I HA -0.101 4.070 4.170 0.002 0.000 0.257 48 I C 1.544 177.845 176.117 0.307 0.000 1.179 48 I CA 0.883 62.345 61.300 0.271 0.000 1.440 48 I CB -0.123 37.969 38.000 0.153 0.000 1.087 48 I HN 0.005 nan 8.210 nan 0.000 0.440 49 N N -0.245 118.577 118.700 0.204 0.000 2.461 49 N HA 0.046 4.787 4.740 0.002 0.000 0.188 49 N C -0.590 174.732 175.510 -0.312 0.000 1.134 49 N CA 0.473 53.494 53.050 -0.049 0.000 0.878 49 N CB -0.048 38.336 38.487 -0.172 0.000 0.972 49 N HN 0.211 nan 8.380 nan 0.000 0.456 50 F N -0.199 119.744 119.950 -0.013 0.000 2.493 50 F HA 0.443 4.970 4.527 0.001 0.000 0.329 50 F C -0.101 175.603 175.800 -0.160 0.000 1.126 50 F CA -0.990 56.965 58.000 -0.075 0.000 0.937 50 F CB 1.736 40.712 39.000 -0.040 0.000 1.146 50 F HN -0.394 nan 8.300 nan 0.000 0.442 51 V N 3.207 123.070 119.914 -0.085 0.000 2.409 51 V HA 0.507 4.628 4.120 0.002 0.000 0.290 51 V C -0.774 175.251 176.094 -0.116 0.000 1.017 51 V CA -0.640 61.534 62.300 -0.210 0.000 0.841 51 V CB 1.398 32.981 31.823 -0.399 0.000 1.003 51 V HN 0.713 nan 8.190 nan 0.000 0.426 52 Q N 2.653 122.392 119.800 -0.102 0.000 2.375 52 Q HA 0.513 4.854 4.340 0.002 0.000 0.271 52 Q C 0.128 176.004 176.000 -0.207 0.000 1.074 52 Q CA -0.405 55.252 55.803 -0.242 0.000 0.808 52 Q CB 0.943 29.502 28.738 -0.298 0.000 1.327 52 Q HN 0.818 nan 8.270 nan 0.000 0.441 53 H N 2.446 121.521 119.070 0.008 0.000 2.776 53 H HA -0.252 4.305 4.556 0.002 0.000 0.300 53 H C 0.768 176.104 175.328 0.014 0.000 1.161 53 H CA 1.273 57.328 56.048 0.012 0.000 1.147 53 H CB -1.734 28.038 29.762 0.017 0.000 1.366 53 H HN 1.129 nan 8.280 nan 0.000 0.397 54 G N -0.293 108.540 108.800 0.054 0.000 2.179 54 G HA2 -0.295 3.666 3.960 0.002 0.000 0.260 54 G HA3 -0.295 3.666 3.960 0.002 0.000 0.260 54 G C -0.015 174.928 174.900 0.071 0.000 0.977 54 G CA 0.654 45.783 45.100 0.049 0.000 0.641 54 G HN 0.595 nan 8.290 nan 0.000 0.533 55 E N 0.312 120.560 120.200 0.080 0.000 2.222 55 E HA 0.393 4.744 4.350 0.002 0.000 0.267 55 E C -0.369 176.293 176.600 0.103 0.000 0.884 55 E CA -0.887 55.594 56.400 0.135 0.000 0.764 55 E CB 1.135 30.920 29.700 0.141 0.000 1.169 55 E HN 0.494 nan 8.360 nan 0.000 0.413 56 H N 1.936 121.048 119.070 0.070 0.000 2.732 56 H HA 0.093 4.649 4.556 0.001 0.000 0.351 56 H C -0.081 175.305 175.328 0.098 0.000 1.090 56 H CA -0.142 55.957 56.048 0.085 0.000 1.431 56 H CB 0.768 30.572 29.762 0.071 0.000 1.447 56 H HN 0.141 nan 8.280 nan 0.000 0.582 57 L N 5.279 126.628 121.223 0.210 0.000 2.418 57 L HA 0.177 4.518 4.340 0.002 0.000 0.265 57 L C -1.645 175.316 176.870 0.152 0.000 1.143 57 L CA -1.323 53.611 54.840 0.157 0.000 0.809 57 L CB 0.324 42.457 42.059 0.124 0.000 1.124 57 L HN 0.548 nan 8.230 nan 0.000 0.456 58 P HA 0.113 nan 4.420 nan 0.000 0.277 58 P C -1.097 176.265 177.300 0.104 0.000 1.271 58 P CA -0.643 62.515 63.100 0.096 0.000 0.795 58 P CB 0.529 32.268 31.700 0.065 0.000 1.101 59 D N -0.411 120.048 120.400 0.098 0.000 2.399 59 D HA -0.015 4.626 4.640 0.002 0.000 0.241 59 D C -0.047 176.320 176.300 0.112 0.000 1.133 59 D CA 0.536 54.607 54.000 0.118 0.000 0.890 59 D CB 0.146 41.007 40.800 0.102 0.000 1.201 59 D HN 0.343 nan 8.370 nan 0.000 0.432 60 Y N 1.258 121.568 120.300 0.017 0.000 2.425 60 Y HA 0.221 4.772 4.550 0.002 0.000 0.331 60 Y C -0.574 175.331 175.900 0.010 0.000 1.157 60 Y CA -0.103 57.995 58.100 -0.003 0.000 1.372 60 Y CB 0.590 39.036 38.460 -0.023 0.000 1.253 60 Y HN 0.000 nan 8.280 nan 0.000 0.536 61 V N 9.391 128.853 119.914 -0.754 0.000 2.448 61 V HA 0.297 4.418 4.120 0.002 0.000 0.295 61 V C -1.747 173.847 176.094 -0.834 0.000 1.025 61 V CA -1.231 60.730 62.300 -0.564 0.000 0.859 61 V CB 1.274 32.927 31.823 -0.283 0.000 0.988 61 V HN 0.819 nan 8.190 nan 0.000 0.431 62 P HA 0.428 nan 4.420 nan 0.000 0.196 62 P C 0.276 177.538 177.300 -0.063 0.000 1.166 62 P CA 0.440 63.430 63.100 -0.184 0.000 0.854 62 P CB 0.377 32.028 31.700 -0.081 0.000 0.701 63 G N -0.777 108.054 108.800 0.052 0.000 1.932 63 G HA2 0.275 4.236 3.960 0.002 0.000 0.260 63 G HA3 0.275 4.236 3.960 0.002 0.000 0.260 63 G C -0.763 174.194 174.900 0.094 0.000 1.708 63 G CA -0.246 44.926 45.100 0.119 0.000 0.912 63 G HN 0.578 nan 8.290 nan 0.000 0.710 64 N N 0.000 118.770 118.700 0.117 0.000 1.763 64 N HA 0.000 4.741 4.740 0.002 0.000 0.220 64 N CA 0.000 53.097 53.050 0.079 0.000 0.885 64 N CB 0.000 38.523 38.487 0.060 0.000 1.341 64 N HN 0.000 nan 8.380 nan 0.000 0.667