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 3li6_1_D DATA FIRST_RESID 2 DATA SEQUENCE AEALFKEIDV NGDGAVSYEE VKAFVSKKRA IKNEQLLQLI FKSIDADGNG DATA SEQUENCE EIDQNEFAKF YGSIQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 3 E N -1.511 118.695 120.200 0.010 0.000 3.070 3 E HA -0.281 4.069 4.350 0.000 0.000 0.285 3 E C 1.042 177.702 176.600 0.100 0.000 0.972 3 E CA 1.376 57.796 56.400 0.033 0.000 0.915 3 E CB -2.060 27.626 29.700 -0.023 0.000 1.466 3 E HN 1.550 nan 8.360 nan 0.000 0.432 4 A N 0.214 123.075 122.820 0.068 0.000 1.935 4 A HA 0.025 4.346 4.320 0.000 0.000 0.214 4 A C 2.151 179.769 177.584 0.057 0.000 1.178 4 A CA 1.201 53.275 52.037 0.061 0.000 0.640 4 A CB -0.136 18.889 19.000 0.042 0.000 0.825 4 A HN 0.174 nan 8.150 nan 0.000 0.447 5 L N -1.320 119.936 121.223 0.054 0.000 2.046 5 L HA -0.062 4.278 4.340 0.000 0.000 0.208 5 L C 2.124 178.965 176.870 -0.048 0.000 1.077 5 L CA 2.067 56.914 54.840 0.012 0.000 0.747 5 L CB -0.829 41.240 42.059 0.016 0.000 0.896 5 L HN 0.433 nan 8.230 nan 0.000 0.432 6 F N 0.432 120.318 119.950 -0.106 0.000 2.134 6 F HA -0.214 4.314 4.527 0.001 0.000 0.299 6 F C 2.275 178.013 175.800 -0.102 0.000 1.097 6 F CA 1.765 59.693 58.000 -0.120 0.000 1.264 6 F CB -0.186 38.766 39.000 -0.081 0.000 1.001 6 F HN 0.039 nan 8.300 nan 0.000 0.479 7 K N -0.091 120.374 120.400 0.107 0.000 2.211 7 K HA -0.206 4.115 4.320 0.000 0.000 0.203 7 K C 2.007 178.564 176.600 -0.072 0.000 1.050 7 K CA 1.428 57.733 56.287 0.031 0.000 0.945 7 K CB -0.268 32.280 32.500 0.080 0.000 0.732 7 K HN 0.450 nan 8.250 nan 0.000 0.451 8 E N 1.074 121.226 120.200 -0.080 0.000 2.158 8 E HA -0.100 4.250 4.350 0.000 0.000 0.191 8 E C 1.786 178.313 176.600 -0.123 0.000 0.982 8 E CA 0.604 56.972 56.400 -0.052 0.000 0.823 8 E CB 0.159 29.871 29.700 0.020 0.000 0.766 8 E HN 0.239 nan 8.360 nan 0.000 0.468 9 I N 0.820 121.186 120.570 -0.340 0.000 2.480 9 I HA -0.100 4.070 4.170 0.000 0.000 0.251 9 I C 1.035 176.943 176.117 -0.348 0.000 1.124 9 I CA 0.292 61.326 61.300 -0.444 0.000 1.444 9 I CB 0.092 37.632 38.000 -0.767 0.000 1.098 9 I HN 0.003 nan 8.210 nan 0.000 0.428 10 D N 1.305 121.438 120.400 -0.445 0.000 2.498 10 D HA 0.030 4.670 4.640 0.000 0.000 0.229 10 D C 1.086 177.283 176.300 -0.171 0.000 1.188 10 D CA 0.198 53.983 54.000 -0.359 0.000 1.028 10 D CB 0.609 41.118 40.800 -0.485 0.000 1.087 10 D HN -0.082 nan 8.370 nan 0.000 0.510 11 V N 3.067 122.908 119.914 -0.121 0.000 2.548 11 V HA -0.185 3.935 4.120 0.000 0.000 0.249 11 V C 2.204 178.274 176.094 -0.040 0.000 1.055 11 V CA 1.673 63.937 62.300 -0.061 0.000 1.065 11 V CB -0.611 31.189 31.823 -0.039 0.000 0.681 11 V HN 0.609 nan 8.190 nan 0.000 0.462 12 N N 1.009 119.684 118.700 -0.041 0.000 2.463 12 N HA 0.068 4.809 4.740 0.000 0.000 0.181 12 N C 1.407 176.909 175.510 -0.013 0.000 1.078 12 N CA 1.024 54.061 53.050 -0.021 0.000 0.902 12 N CB -0.101 38.376 38.487 -0.016 0.000 0.970 12 N HN 0.427 nan 8.380 nan 0.000 0.451 13 G N 1.149 109.936 108.800 -0.021 0.000 2.221 13 G HA2 -0.289 3.671 3.960 0.000 0.000 0.265 13 G HA3 -0.289 3.671 3.960 0.000 0.000 0.265 13 G C 0.192 175.109 174.900 0.028 0.000 1.041 13 G CA 0.539 45.642 45.100 0.005 0.000 0.807 13 G HN 0.701 nan 8.290 nan 0.000 0.502 14 D N -0.693 119.723 120.400 0.026 0.000 2.339 14 D HA 0.343 4.983 4.640 0.000 0.000 0.217 14 D C 1.779 178.123 176.300 0.073 0.000 1.050 14 D CA 0.485 54.508 54.000 0.039 0.000 0.856 14 D CB -0.496 40.319 40.800 0.026 0.000 0.922 14 D HN 1.540 nan 8.370 nan 0.000 0.518 15 G N -0.475 108.402 108.800 0.129 0.000 2.179 15 G HA2 -0.080 3.880 3.960 0.000 0.000 0.260 15 G HA3 -0.080 3.880 3.960 0.000 0.000 0.260 15 G C 0.309 175.392 174.900 0.306 0.000 0.977 15 G CA 0.159 45.398 45.100 0.232 0.000 0.641 15 G HN 0.910 nan 8.290 nan 0.000 0.533 16 A N -0.571 122.368 122.820 0.197 0.000 2.365 16 A HA 0.827 5.147 4.320 0.000 0.000 0.318 16 A C -0.302 177.299 177.584 0.029 0.000 1.091 16 A CA -0.320 51.822 52.037 0.174 0.000 0.763 16 A CB 2.259 21.313 19.000 0.091 0.000 1.248 16 A HN 1.092 nan 8.150 nan 0.000 0.442 17 V N 2.891 122.801 119.914 -0.007 0.000 2.383 17 V HA 0.471 4.591 4.120 0.000 0.000 0.275 17 V C 0.754 176.816 176.094 -0.053 0.000 1.036 17 V CA 0.079 62.279 62.300 -0.167 0.000 0.889 17 V CB 1.138 32.773 31.823 -0.313 0.000 0.985 17 V HN 1.093 nan 8.190 nan 0.000 0.459 18 S N 4.379 120.047 115.700 -0.054 0.000 2.713 18 S HA 0.333 4.803 4.470 0.000 0.000 0.283 18 S C 0.823 175.439 174.600 0.027 0.000 1.161 18 S CA -0.354 57.854 58.200 0.013 0.000 0.999 18 S CB 0.839 64.052 63.200 0.022 0.000 1.039 18 S HN 0.658 nan 8.310 nan 0.000 0.548 19 Y N 1.011 121.304 120.300 -0.012 0.000 2.207 19 Y HA -0.152 4.399 4.550 0.001 0.000 0.287 19 Y C 2.461 178.360 175.900 -0.002 0.000 1.156 19 Y CA 2.328 60.426 58.100 -0.004 0.000 1.182 19 Y CB -0.322 38.139 38.460 0.002 0.000 0.979 19 Y HN 0.973 nan 8.280 nan 0.000 0.521 20 E N -0.084 120.128 120.200 0.021 0.000 2.106 20 E HA -0.217 4.133 4.350 0.000 0.000 0.192 20 E C 1.858 178.384 176.600 -0.124 0.000 0.984 20 E CA 1.563 57.932 56.400 -0.052 0.000 0.806 20 E CB -0.214 29.514 29.700 0.046 0.000 0.750 20 E HN 0.667 nan 8.360 nan 0.000 0.458 21 E N 0.015 120.153 120.200 -0.103 0.000 2.107 21 E HA -0.118 4.232 4.350 0.000 0.000 0.191 21 E C 2.148 178.686 176.600 -0.104 0.000 0.982 21 E CA 1.164 57.505 56.400 -0.098 0.000 0.809 21 E CB 0.193 29.818 29.700 -0.125 0.000 0.756 21 E HN 0.137 nan 8.360 nan 0.000 0.459 22 V N 1.629 121.443 119.914 -0.165 0.000 2.287 22 V HA -0.306 3.814 4.120 0.000 0.000 0.248 22 V C 2.351 178.371 176.094 -0.124 0.000 1.053 22 V CA 1.981 64.197 62.300 -0.139 0.000 1.027 22 V CB -0.444 31.265 31.823 -0.190 0.000 0.646 22 V HN 0.215 nan 8.190 nan 0.000 0.447 23 K N 0.288 120.497 120.400 -0.318 0.000 2.057 23 K HA -0.173 4.147 4.320 0.000 0.000 0.207 23 K C 2.123 178.658 176.600 -0.108 0.000 1.049 23 K CA 1.603 57.724 56.287 -0.277 0.000 0.931 23 K CB -0.297 31.957 32.500 -0.409 0.000 0.714 23 K HN 0.441 nan 8.250 nan 0.000 0.440 24 A N 0.219 122.997 122.820 -0.070 0.000 1.968 24 A HA -0.089 4.231 4.320 0.000 0.000 0.217 24 A C 1.905 179.501 177.584 0.021 0.000 1.169 24 A CA 0.853 52.877 52.037 -0.022 0.000 0.638 24 A CB -0.580 18.413 19.000 -0.013 0.000 0.812 24 A HN 0.514 nan 8.150 nan 0.000 0.446 25 F N 0.055 119.942 119.950 -0.105 0.000 2.187 25 F HA -0.068 4.459 4.527 0.000 0.000 0.295 25 F C 2.118 177.875 175.800 -0.072 0.000 1.091 25 F CA 1.555 59.503 58.000 -0.086 0.000 1.308 25 F CB 0.019 38.960 39.000 -0.097 0.000 1.030 25 F HN 0.010 nan 8.300 nan 0.000 0.487 26 V N -0.542 119.357 119.914 -0.025 0.000 2.594 26 V HA -0.265 3.855 4.120 0.000 0.000 0.253 26 V C 2.417 178.420 176.094 -0.151 0.000 1.069 26 V CA 2.015 64.247 62.300 -0.113 0.000 1.082 26 V CB -0.648 31.163 31.823 -0.021 0.000 0.680 26 V HN 0.352 nan 8.190 nan 0.000 0.469 27 S N -0.701 114.929 115.700 -0.116 0.000 2.355 27 S HA -0.208 4.262 4.470 0.000 0.000 0.222 27 S C 2.043 176.559 174.600 -0.140 0.000 1.031 27 S CA 1.662 59.800 58.200 -0.102 0.000 0.993 27 S CB -0.249 62.911 63.200 -0.066 0.000 0.859 27 S HN 0.585 nan 8.310 nan 0.000 0.453 28 K N 1.111 121.404 120.400 -0.178 0.000 2.152 28 K HA -0.129 4.191 4.320 0.000 0.000 0.206 28 K C 1.953 178.399 176.600 -0.255 0.000 1.048 28 K CA 1.275 57.445 56.287 -0.195 0.000 0.933 28 K CB -0.031 32.353 32.500 -0.193 0.000 0.721 28 K HN 0.184 nan 8.250 nan 0.000 0.447 29 K N -0.048 120.126 120.400 -0.376 0.000 2.031 29 K HA -0.058 4.262 4.320 0.000 0.000 0.205 29 K C 2.238 178.725 176.600 -0.189 0.000 1.049 29 K CA 1.121 57.202 56.287 -0.343 0.000 0.939 29 K CB 0.001 32.232 32.500 -0.448 0.000 0.717 29 K HN 0.118 nan 8.250 nan 0.000 0.438 30 R N 0.364 120.772 120.500 -0.152 0.000 2.091 30 R HA -0.120 4.221 4.340 0.000 0.000 0.238 30 R C 2.322 178.575 176.300 -0.077 0.000 1.136 30 R CA 1.467 57.511 56.100 -0.093 0.000 0.959 30 R CB -0.374 29.883 30.300 -0.071 0.000 0.856 30 R HN 0.174 nan 8.270 nan 0.000 0.437 31 A N 0.992 123.762 122.820 -0.084 0.000 1.968 31 A HA -0.060 4.260 4.320 0.000 0.000 0.217 31 A C 2.119 179.663 177.584 -0.067 0.000 1.169 31 A CA 0.890 52.887 52.037 -0.067 0.000 0.638 31 A CB -0.319 18.642 19.000 -0.064 0.000 0.812 31 A HN 0.160 nan 8.150 nan 0.000 0.446 32 I N -0.618 119.902 120.570 -0.084 0.000 2.202 32 I HA -0.229 3.941 4.170 0.000 0.000 0.242 32 I C 2.520 178.603 176.117 -0.057 0.000 1.091 32 I CA 1.674 62.930 61.300 -0.073 0.000 1.368 32 I CB -0.284 37.662 38.000 -0.089 0.000 1.058 32 I HN 0.355 nan 8.210 nan 0.000 0.410 33 K N 1.203 121.566 120.400 -0.060 0.000 2.063 33 K HA -0.249 4.071 4.320 0.000 0.000 0.208 33 K C 1.846 178.428 176.600 -0.030 0.000 1.048 33 K CA 2.042 58.303 56.287 -0.042 0.000 0.928 33 K CB -0.091 32.384 32.500 -0.043 0.000 0.713 33 K HN 0.199 nan 8.250 nan 0.000 0.442 34 N N 0.507 119.187 118.700 -0.032 0.000 2.106 34 N HA -0.131 4.609 4.740 0.000 0.000 0.188 34 N C 1.547 177.044 175.510 -0.022 0.000 1.029 34 N CA 1.142 54.179 53.050 -0.022 0.000 0.848 34 N CB 0.063 38.536 38.487 -0.024 0.000 1.007 34 N HN 0.164 nan 8.380 nan 0.000 0.423 35 E N 0.499 120.679 120.200 -0.033 0.000 2.160 35 E HA -0.201 4.149 4.350 0.000 0.000 0.195 35 E C 1.654 178.236 176.600 -0.031 0.000 0.991 35 E CA 1.098 57.475 56.400 -0.038 0.000 0.810 35 E CB -0.037 29.635 29.700 -0.047 0.000 0.742 35 E HN 0.597 nan 8.360 nan 0.000 0.466 36 Q N -0.374 119.411 119.800 -0.024 0.000 2.165 36 Q HA -0.019 4.322 4.340 0.000 0.000 0.197 36 Q C 2.351 178.350 176.000 -0.001 0.000 0.952 36 Q CA 0.269 56.063 55.803 -0.015 0.000 0.848 36 Q CB -0.041 28.687 28.738 -0.016 0.000 0.931 36 Q HN 0.145 nan 8.270 nan 0.000 0.470 37 L N 1.098 122.322 121.223 0.001 0.000 1.970 37 L HA -0.186 4.154 4.340 0.000 0.000 0.212 37 L C 2.174 179.057 176.870 0.023 0.000 1.071 37 L CA 1.501 56.349 54.840 0.012 0.000 0.751 37 L CB -0.564 41.502 42.059 0.011 0.000 0.889 37 L HN 0.184 nan 8.230 nan 0.000 0.432 38 L N -0.768 120.466 121.223 0.018 0.000 2.081 38 L HA -0.295 4.045 4.340 0.000 0.000 0.212 38 L C 2.581 179.481 176.870 0.050 0.000 1.080 38 L CA 1.764 56.623 54.840 0.030 0.000 0.754 38 L CB -0.205 41.859 42.059 0.010 0.000 0.893 38 L HN 0.507 nan 8.230 nan 0.000 0.433 39 Q N -1.284 118.529 119.800 0.021 0.000 2.311 39 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 39 Q C 1.805 177.852 176.000 0.078 0.000 0.954 39 Q CA 0.914 56.730 55.803 0.022 0.000 0.885 39 Q CB 0.032 28.753 28.738 -0.028 0.000 0.963 39 Q HN 0.349 nan 8.270 nan 0.000 0.471 40 L N -0.117 121.141 121.223 0.057 0.000 2.044 40 L HA 0.013 4.353 4.340 0.000 0.000 0.205 40 L C 1.820 178.728 176.870 0.064 0.000 1.075 40 L CA 1.482 56.356 54.840 0.055 0.000 0.747 40 L CB -0.734 41.346 42.059 0.035 0.000 0.903 40 L HN 0.327 nan 8.230 nan 0.000 0.435 41 I N -1.397 119.210 120.570 0.060 0.000 2.127 41 I HA -0.377 3.793 4.170 0.000 0.000 0.241 41 I C 2.441 178.573 176.117 0.024 0.000 1.075 41 I CA 1.776 63.096 61.300 0.034 0.000 1.334 41 I CB -0.514 37.503 38.000 0.028 0.000 1.040 41 I HN 0.224 nan 8.210 nan 0.000 0.405 42 F N 2.195 122.102 119.950 -0.072 0.000 2.046 42 F HA -0.342 4.185 4.527 0.000 0.000 0.297 42 F C 2.756 178.522 175.800 -0.057 0.000 1.123 42 F CA 2.327 60.280 58.000 -0.079 0.000 1.199 42 F CB -0.325 38.641 39.000 -0.056 0.000 0.972 42 F HN -0.103 nan 8.300 nan 0.000 0.474 43 K N -0.036 120.567 120.400 0.338 0.000 2.107 43 K HA -0.301 4.019 4.320 0.000 0.000 0.211 43 K C 2.346 178.955 176.600 0.016 0.000 1.049 43 K CA 1.972 58.375 56.287 0.194 0.000 0.927 43 K CB -0.683 31.901 32.500 0.140 0.000 0.714 43 K HN 0.401 nan 8.250 nan 0.000 0.452 44 S N 0.375 116.068 115.700 -0.010 0.000 2.355 44 S HA -0.087 4.383 4.470 0.000 0.000 0.222 44 S C 1.966 176.514 174.600 -0.085 0.000 1.031 44 S CA 1.241 59.422 58.200 -0.031 0.000 0.993 44 S CB -0.274 62.922 63.200 -0.006 0.000 0.859 44 S HN 0.414 nan 8.310 nan 0.000 0.453 45 I N 1.537 121.995 120.570 -0.186 0.000 2.361 45 I HA -0.093 4.078 4.170 0.000 0.000 0.251 45 I C 1.064 177.031 176.117 -0.252 0.000 1.133 45 I CA 0.943 62.097 61.300 -0.244 0.000 1.413 45 I CB -0.338 37.395 38.000 -0.444 0.000 1.073 45 I HN 0.250 nan 8.210 nan 0.000 0.424 46 D N 1.809 122.004 120.400 -0.343 0.000 2.745 46 D HA 0.077 4.718 4.640 0.000 0.000 0.229 46 D C 1.276 177.515 176.300 -0.102 0.000 1.088 46 D CA 0.092 53.930 54.000 -0.271 0.000 1.054 46 D CB 0.267 40.900 40.800 -0.279 0.000 1.132 46 D HN 0.259 nan 8.370 nan 0.000 0.464 47 A N 2.031 124.805 122.820 -0.077 0.000 2.258 47 A HA -0.052 4.268 4.320 0.000 0.000 0.206 47 A C 1.163 178.738 177.584 -0.016 0.000 1.222 47 A CA 0.700 52.716 52.037 -0.034 0.000 0.822 47 A CB -0.031 18.956 19.000 -0.022 0.000 0.804 47 A HN 0.436 nan 8.150 nan 0.000 0.483 48 D N -4.238 116.153 120.400 -0.015 0.000 2.516 48 D HA 0.210 4.850 4.640 0.000 0.000 0.241 48 D C 0.945 177.252 176.300 0.010 0.000 1.246 48 D CA 0.634 54.634 54.000 0.000 0.000 0.808 48 D CB -0.899 39.902 40.800 0.002 0.000 1.147 48 D HN 0.558 nan 8.370 nan 0.000 0.527 49 G N 2.143 110.951 108.800 0.014 0.000 2.233 49 G HA2 -0.399 3.561 3.960 0.000 0.000 0.270 49 G HA3 -0.399 3.561 3.960 0.000 0.000 0.270 49 G C 0.772 175.701 174.900 0.048 0.000 1.011 49 G CA 0.662 45.786 45.100 0.039 0.000 0.762 49 G HN 0.626 nan 8.290 nan 0.000 0.511 50 N N 0.267 118.993 118.700 0.043 0.000 2.434 50 N HA 0.327 5.067 4.740 0.000 0.000 0.196 50 N C 1.600 177.152 175.510 0.071 0.000 1.183 50 N CA 0.796 53.873 53.050 0.046 0.000 0.849 50 N CB -0.275 38.231 38.487 0.032 0.000 0.992 50 N HN 1.597 nan 8.380 nan 0.000 0.460 51 G N -0.368 108.502 108.800 0.118 0.000 2.175 51 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 51 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 51 G C -0.319 174.748 174.900 0.279 0.000 0.982 51 G CA 0.480 45.683 45.100 0.172 0.000 0.641 51 G HN 0.781 nan 8.290 nan 0.000 0.527 52 E N -0.959 119.374 120.200 0.223 0.000 2.456 52 E HA 0.762 5.113 4.350 0.000 0.000 0.278 52 E C -0.829 175.783 176.600 0.020 0.000 1.034 52 E CA -1.129 55.415 56.400 0.239 0.000 0.846 52 E CB 0.608 30.401 29.700 0.154 0.000 1.460 52 E HN 0.333 nan 8.360 nan 0.000 0.463 53 I N 1.947 122.502 120.570 -0.025 0.000 2.355 53 I HA 0.354 4.524 4.170 0.000 0.000 0.288 53 I C -0.810 175.302 176.117 -0.008 0.000 0.999 53 I CA -0.735 60.512 61.300 -0.088 0.000 1.163 53 I CB 1.006 38.904 38.000 -0.170 0.000 1.316 53 I HN 0.583 nan 8.210 nan 0.000 0.454 54 D N 4.024 124.430 120.400 0.010 0.000 2.466 54 D HA 0.168 4.809 4.640 0.000 0.000 0.262 54 D C 0.597 176.937 176.300 0.067 0.000 1.177 54 D CA -0.461 53.554 54.000 0.025 0.000 1.035 54 D CB 0.680 41.493 40.800 0.021 0.000 1.105 54 D HN 0.449 nan 8.370 nan 0.000 0.551 55 Q N -0.832 119.005 119.800 0.062 0.000 2.119 55 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 55 Q C 1.478 177.566 176.000 0.148 0.000 0.972 55 Q CA 0.873 56.742 55.803 0.110 0.000 0.847 55 Q CB -0.195 28.582 28.738 0.065 0.000 0.903 55 Q HN 0.434 nan 8.270 nan 0.000 0.433 56 N N 1.241 119.996 118.700 0.092 0.000 2.043 56 N HA -0.189 4.551 4.740 0.000 0.000 0.193 56 N C 1.591 177.151 175.510 0.085 0.000 1.037 56 N CA 1.433 54.529 53.050 0.077 0.000 0.851 56 N CB -0.225 38.289 38.487 0.046 0.000 1.027 56 N HN 0.340 nan 8.380 nan 0.000 0.422 57 E N 0.002 120.248 120.200 0.075 0.000 2.058 57 E HA -0.166 4.184 4.350 0.000 0.000 0.194 57 E C 1.773 178.442 176.600 0.114 0.000 0.997 57 E CA 0.825 57.261 56.400 0.060 0.000 0.801 57 E CB -0.258 29.448 29.700 0.009 0.000 0.746 57 E HN 0.267 nan 8.360 nan 0.000 0.450 58 F N 1.345 121.313 119.950 0.030 0.000 2.126 58 F HA -0.216 4.311 4.527 0.000 0.000 0.299 58 F C 2.165 178.081 175.800 0.193 0.000 1.096 58 F CA 1.448 59.506 58.000 0.095 0.000 1.255 58 F CB -0.400 38.627 39.000 0.046 0.000 0.997 58 F HN -0.029 nan 8.300 nan 0.000 0.479 59 A N 0.065 122.994 122.820 0.180 0.000 1.883 59 A HA -0.269 4.051 4.320 0.000 0.000 0.217 59 A C 2.274 179.864 177.584 0.009 0.000 1.186 59 A CA 2.051 54.154 52.037 0.109 0.000 0.624 59 A CB -0.943 18.136 19.000 0.131 0.000 0.822 59 A HN 0.439 nan 8.150 nan 0.000 0.444 60 K N -1.513 118.900 120.400 0.023 0.000 2.044 60 K HA -0.205 4.115 4.320 0.000 0.000 0.210 60 K C 1.761 178.344 176.600 -0.029 0.000 1.049 60 K CA 2.043 58.330 56.287 -0.000 0.000 0.927 60 K CB -0.378 32.135 32.500 0.023 0.000 0.713 60 K HN 0.504 nan 8.250 nan 0.000 0.443 61 F N -0.064 119.786 119.950 -0.166 0.000 2.060 61 F HA -0.243 4.284 4.527 0.000 0.000 0.295 61 F C 2.180 177.849 175.800 -0.219 0.000 1.120 61 F CA 1.538 59.422 58.000 -0.193 0.000 1.205 61 F CB -0.751 38.116 39.000 -0.222 0.000 0.986 61 F HN 0.101 nan 8.300 nan 0.000 0.470 62 Y N 1.250 121.168 120.300 -0.637 0.000 2.181 62 Y HA -0.008 4.543 4.550 0.000 0.000 0.288 62 Y C 2.444 178.083 175.900 -0.435 0.000 1.146 62 Y CA 1.521 59.206 58.100 -0.691 0.000 1.164 62 Y CB -1.094 36.989 38.460 -0.629 0.000 0.982 62 Y HN 0.136 nan 8.280 nan 0.000 0.515 63 G N -1.557 107.046 108.800 -0.329 0.000 2.559 63 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 63 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 63 G C 1.682 176.398 174.900 -0.307 0.000 1.126 63 G CA 0.965 45.892 45.100 -0.289 0.000 0.778 63 G HN 0.446 nan 8.290 nan 0.000 0.543 64 S N 0.251 115.742 115.700 -0.349 0.000 2.406 64 S HA 0.107 4.577 4.470 0.000 0.000 0.224 64 S C 0.932 175.339 174.600 -0.322 0.000 1.030 64 S CA -0.105 57.921 58.200 -0.289 0.000 0.958 64 S CB 0.042 63.086 63.200 -0.260 0.000 0.811 64 S HN 0.292 nan 8.310 nan 0.000 0.489 65 I N 3.171 123.471 120.570 -0.451 0.000 2.471 65 I HA 0.250 4.420 4.170 0.000 0.000 0.294 65 I C 0.990 176.915 176.117 -0.320 0.000 1.123 65 I CA -0.158 60.918 61.300 -0.374 0.000 1.336 65 I CB -1.204 36.549 38.000 -0.412 0.000 1.430 65 I HN 0.299 nan 8.210 nan 0.000 0.533 66 Q N 0.000 119.671 119.800 -0.215 0.000 0.000 66 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 66 Q CA 0.000 55.705 55.803 -0.163 0.000 0.000 66 Q CB 0.000 28.669 28.738 -0.115 0.000 0.000 66 Q HN 0.000 nan 8.270 nan 0.000 0.000