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 1l6l_1_J DATA FIRST_RESID 4 DATA SEQUENCE EPCVESLVSQ YFQTVTDYGK DLMEKVKSPE LQAEAKSYFE KSKEQLTPLI DATA SEQUENCE KKAGTELVNF LSYFVELGTQ PATQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.599 176.600 -0.002 0.000 0.000 4 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 4 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 5 P HA 0.186 nan 4.420 nan 0.000 0.253 5 P C -0.209 177.091 177.300 0.000 0.000 1.459 5 P CA 0.107 63.207 63.100 -0.000 0.000 0.908 5 P CB 0.002 31.702 31.700 -0.000 0.000 1.470 6 C N -0.467 118.832 119.300 -0.001 0.000 3.166 6 C HA 0.432 4.892 4.460 -0.000 0.000 0.277 6 C C 0.247 175.235 174.990 -0.003 0.000 0.984 6 C CA -0.152 58.866 59.018 -0.001 0.000 1.142 6 C CB -0.761 26.977 27.740 -0.003 0.000 1.721 6 C HN 0.175 nan 8.230 nan 0.000 0.628 7 V N 2.211 122.125 119.914 0.000 0.000 3.700 7 V HA 0.128 4.248 4.120 -0.000 0.000 0.187 7 V C 1.573 177.671 176.094 0.007 0.000 1.538 7 V CA 0.976 63.275 62.300 -0.001 0.000 1.016 7 V CB -0.170 31.650 31.823 -0.005 0.000 1.053 7 V HN 0.499 nan 8.190 nan 0.000 0.541 8 E N 1.716 121.920 120.200 0.007 0.000 2.038 8 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 8 E C 2.174 178.786 176.600 0.020 0.000 1.000 8 E CA 2.022 58.428 56.400 0.011 0.000 0.803 8 E CB -0.585 29.119 29.700 0.005 0.000 0.750 8 E HN 0.835 nan 8.360 nan 0.000 0.448 9 S N 0.450 116.162 115.700 0.019 0.000 2.469 9 S HA -0.052 4.418 4.470 -0.000 0.000 0.238 9 S C 2.106 176.728 174.600 0.037 0.000 0.998 9 S CA 0.637 58.852 58.200 0.025 0.000 0.957 9 S CB -0.349 62.863 63.200 0.019 0.000 0.764 9 S HN 0.140 nan 8.310 nan 0.000 0.514 10 L N 0.467 121.712 121.223 0.036 0.000 2.221 10 L HA 0.130 4.470 4.340 -0.000 0.000 0.202 10 L C 2.516 179.434 176.870 0.080 0.000 1.074 10 L CA 0.360 55.227 54.840 0.045 0.000 0.795 10 L CB -0.552 41.519 42.059 0.020 0.000 0.960 10 L HN 0.179 nan 8.230 nan 0.000 0.458 11 V N 0.202 120.160 119.914 0.074 0.000 2.427 11 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 11 V C 2.744 178.943 176.094 0.175 0.000 1.051 11 V CA 1.939 64.314 62.300 0.124 0.000 1.048 11 V CB -0.673 31.197 31.823 0.078 0.000 0.666 11 V HN 0.604 nan 8.190 nan 0.000 0.456 12 S N 0.299 116.066 115.700 0.112 0.000 2.382 12 S HA -0.304 4.166 4.470 -0.000 0.000 0.228 12 S C 1.874 176.563 174.600 0.149 0.000 1.027 12 S CA 1.610 59.873 58.200 0.106 0.000 0.991 12 S CB -0.481 62.754 63.200 0.059 0.000 0.823 12 S HN 0.716 nan 8.310 nan 0.000 0.469 13 Q N -0.663 119.222 119.800 0.140 0.000 2.187 13 Q HA -0.007 4.333 4.340 -0.000 0.000 0.199 13 Q C 1.914 178.016 176.000 0.171 0.000 0.957 13 Q CA 1.190 57.072 55.803 0.132 0.000 0.857 13 Q CB -0.342 28.457 28.738 0.102 0.000 0.929 13 Q HN 0.736 nan 8.270 nan 0.000 0.453 14 Y N 0.480 120.830 120.300 0.085 0.000 2.181 14 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 14 Y C 1.837 177.800 175.900 0.105 0.000 1.146 14 Y CA 1.247 59.393 58.100 0.077 0.000 1.164 14 Y CB -0.379 38.125 38.460 0.073 0.000 0.982 14 Y HN 0.081 nan 8.280 nan 0.000 0.515 15 F N 1.042 120.941 119.950 -0.085 0.000 2.171 15 F HA -0.218 4.308 4.527 -0.000 0.000 0.300 15 F C 2.280 178.003 175.800 -0.129 0.000 1.090 15 F CA 1.993 59.898 58.000 -0.158 0.000 1.293 15 F CB -0.388 38.592 39.000 -0.032 0.000 1.013 15 F HN 0.143 nan 8.300 nan 0.000 0.486 16 Q N -0.884 118.954 119.800 0.063 0.000 2.167 16 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 16 Q C 2.034 177.983 176.000 -0.085 0.000 0.970 16 Q CA 1.915 57.720 55.803 0.003 0.000 0.855 16 Q CB -0.409 28.369 28.738 0.067 0.000 0.911 16 Q HN 0.349 nan 8.270 nan 0.000 0.438 17 T N 0.544 115.038 114.554 -0.100 0.000 2.746 17 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 17 T C 2.003 176.614 174.700 -0.149 0.000 1.039 17 T CA 1.261 63.303 62.100 -0.096 0.000 1.142 17 T CB -0.145 68.683 68.868 -0.068 0.000 0.866 17 T HN 0.067 nan 8.240 nan 0.000 0.444 18 V N 1.671 121.406 119.914 -0.298 0.000 2.515 18 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 18 V C 2.711 178.699 176.094 -0.177 0.000 1.058 18 V CA 1.721 63.856 62.300 -0.275 0.000 1.064 18 V CB -1.207 30.335 31.823 -0.467 0.000 0.675 18 V HN 0.528 nan 8.190 nan 0.000 0.461 19 T N -0.244 114.159 114.554 -0.252 0.000 2.674 19 T HA -0.193 4.156 4.350 -0.000 0.000 0.265 19 T C 1.685 176.334 174.700 -0.085 0.000 1.039 19 T CA 1.684 63.674 62.100 -0.183 0.000 1.150 19 T CB -0.387 68.385 68.868 -0.160 0.000 0.864 19 T HN 0.502 nan 8.240 nan 0.000 0.427 20 D N 0.267 120.637 120.400 -0.050 0.000 2.133 20 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 20 D C 1.836 178.138 176.300 0.004 0.000 0.997 20 D CA 1.190 55.179 54.000 -0.018 0.000 0.840 20 D CB -0.334 40.466 40.800 -0.001 0.000 0.947 20 D HN 0.429 nan 8.370 nan 0.000 0.452 21 Y N 1.851 122.096 120.300 -0.092 0.000 2.165 21 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 21 Y C 2.368 178.224 175.900 -0.072 0.000 1.155 21 Y CA 2.019 60.072 58.100 -0.079 0.000 1.164 21 Y CB -0.703 37.701 38.460 -0.092 0.000 0.978 21 Y HN -0.076 nan 8.280 nan 0.000 0.513 22 G N -0.163 108.464 108.800 -0.288 0.000 2.422 22 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 22 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 22 G C 1.610 176.359 174.900 -0.251 0.000 1.146 22 G CA 0.943 45.833 45.100 -0.351 0.000 0.769 22 G HN 0.295 nan 8.290 nan 0.000 0.547 23 K N 0.955 121.259 120.400 -0.161 0.000 2.097 23 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 23 K C 2.135 178.666 176.600 -0.115 0.000 1.050 23 K CA 1.093 57.313 56.287 -0.112 0.000 0.938 23 K CB -0.222 32.236 32.500 -0.070 0.000 0.718 23 K HN 0.201 nan 8.250 nan 0.000 0.442 24 D N 0.342 120.666 120.400 -0.126 0.000 2.178 24 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 24 D C 1.807 178.030 176.300 -0.128 0.000 0.980 24 D CA 0.984 54.924 54.000 -0.101 0.000 0.842 24 D CB 0.045 40.805 40.800 -0.067 0.000 0.948 24 D HN 0.167 nan 8.370 nan 0.000 0.472 25 L N 0.051 121.147 121.223 -0.212 0.000 2.072 25 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 25 L C 2.686 179.476 176.870 -0.132 0.000 1.079 25 L CA 0.677 55.399 54.840 -0.198 0.000 0.752 25 L CB -0.344 41.530 42.059 -0.308 0.000 0.906 25 L HN -0.038 nan 8.230 nan 0.000 0.436 26 M N -0.461 119.062 119.600 -0.129 0.000 2.159 26 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 26 M C 2.037 178.296 176.300 -0.068 0.000 1.063 26 M CA 1.666 56.912 55.300 -0.089 0.000 1.110 26 M CB -0.396 32.154 32.600 -0.082 0.000 1.374 26 M HN 0.233 nan 8.290 nan 0.000 0.411 27 E N 0.374 120.534 120.200 -0.067 0.000 2.204 27 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 27 E C 1.122 177.693 176.600 -0.047 0.000 0.989 27 E CA 0.805 57.175 56.400 -0.051 0.000 0.824 27 E CB -0.021 29.651 29.700 -0.046 0.000 0.756 27 E HN 0.477 nan 8.360 nan 0.000 0.477 28 K N 0.480 120.847 120.400 -0.054 0.000 2.520 28 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 28 K C 0.704 177.276 176.600 -0.047 0.000 1.035 28 K CA -0.041 56.217 56.287 -0.047 0.000 1.188 28 K CB 0.921 33.393 32.500 -0.047 0.000 0.894 28 K HN -0.038 nan 8.250 nan 0.000 0.497 29 V N -0.373 119.513 119.914 -0.047 0.000 3.368 29 V HA -0.018 4.102 4.120 -0.000 0.000 0.255 29 V C 1.176 177.247 176.094 -0.038 0.000 1.466 29 V CA 0.190 62.464 62.300 -0.043 0.000 1.095 29 V CB 0.421 32.216 31.823 -0.046 0.000 0.899 29 V HN 0.113 nan 8.190 nan 0.000 0.440 30 K N 1.382 121.759 120.400 -0.038 0.000 2.555 30 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 30 K C 1.460 178.040 176.600 -0.032 0.000 1.032 30 K CA 1.356 57.623 56.287 -0.033 0.000 1.004 30 K CB 0.112 32.593 32.500 -0.032 0.000 0.804 30 K HN 0.660 nan 8.250 nan 0.000 0.496 31 S N -1.922 113.757 115.700 -0.036 0.000 2.961 31 S HA 0.063 4.533 4.470 -0.000 0.000 0.253 31 S C -1.530 173.043 174.600 -0.044 0.000 1.029 31 S CA -0.383 57.795 58.200 -0.037 0.000 1.087 31 S CB -0.267 62.913 63.200 -0.032 0.000 0.932 31 S HN -0.055 nan 8.310 nan 0.000 0.418 32 P HA -0.087 nan 4.420 nan 0.000 0.215 32 P C 1.514 178.775 177.300 -0.066 0.000 1.157 32 P CA 1.988 65.058 63.100 -0.050 0.000 0.859 32 P CB -0.197 31.478 31.700 -0.042 0.000 0.786 33 E N 0.341 120.504 120.200 -0.061 0.000 2.076 33 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 33 E C 2.371 178.917 176.600 -0.091 0.000 0.979 33 E CA 0.534 56.889 56.400 -0.074 0.000 0.807 33 E CB -1.221 28.453 29.700 -0.044 0.000 0.761 33 E HN 0.139 nan 8.360 nan 0.000 0.454 34 L N 0.834 122.018 121.223 -0.065 0.000 2.127 34 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 34 L C 2.980 179.803 176.870 -0.079 0.000 1.089 34 L CA 1.639 56.444 54.840 -0.059 0.000 0.757 34 L CB -0.511 41.524 42.059 -0.040 0.000 0.899 34 L HN 0.334 nan 8.230 nan 0.000 0.434 35 Q N 0.214 119.964 119.800 -0.085 0.000 1.896 35 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 35 Q C 0.250 176.168 176.000 -0.137 0.000 0.978 35 Q CA 1.393 57.143 55.803 -0.088 0.000 0.850 35 Q CB 0.227 28.922 28.738 -0.070 0.000 0.908 35 Q HN 0.391 nan 8.270 nan 0.000 0.431 36 A N 0.262 122.984 122.820 -0.164 0.000 1.897 36 A HA 0.086 4.406 4.320 -0.000 0.000 0.285 36 A C -0.094 177.370 177.584 -0.199 0.000 1.261 36 A CA -0.472 51.419 52.037 -0.243 0.000 0.936 36 A CB 0.276 19.165 19.000 -0.184 0.000 1.240 36 A HN 0.422 nan 8.150 nan 0.000 0.434 37 E N 1.703 121.769 120.200 -0.224 0.000 2.016 37 E HA 0.020 4.370 4.350 -0.000 0.000 0.190 37 E C 1.010 177.555 176.600 -0.091 0.000 0.985 37 E CA 1.488 57.812 56.400 -0.128 0.000 0.802 37 E CB 0.194 29.836 29.700 -0.097 0.000 0.762 37 E HN 1.040 nan 8.360 nan 0.000 0.448 38 A N 1.851 124.607 122.820 -0.107 0.000 3.095 38 A HA 0.235 4.555 4.320 -0.000 0.000 0.301 38 A C 0.940 178.579 177.584 0.091 0.000 1.432 38 A CA -0.395 51.686 52.037 0.072 0.000 1.140 38 A CB 0.041 19.185 19.000 0.240 0.000 1.174 38 A HN 0.121 nan 8.150 nan 0.000 0.546 39 K N 0.513 120.919 120.400 0.010 0.000 2.009 39 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 39 K C 2.233 178.907 176.600 0.123 0.000 1.049 39 K CA 1.963 58.261 56.287 0.019 0.000 0.929 39 K CB -0.133 32.364 32.500 -0.005 0.000 0.714 39 K HN 0.744 nan 8.250 nan 0.000 0.440 40 S N 0.030 115.807 115.700 0.128 0.000 2.423 40 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 40 S C 2.003 176.701 174.600 0.164 0.000 1.014 40 S CA 0.629 58.901 58.200 0.120 0.000 0.965 40 S CB -0.512 62.739 63.200 0.085 0.000 0.785 40 S HN 0.349 nan 8.310 nan 0.000 0.495 41 Y N 1.096 121.485 120.300 0.149 0.000 2.220 41 Y HA 0.116 4.666 4.550 -0.000 0.000 0.291 41 Y C 1.772 177.773 175.900 0.168 0.000 1.129 41 Y CA 1.297 59.487 58.100 0.151 0.000 1.161 41 Y CB -0.300 38.268 38.460 0.180 0.000 0.997 41 Y HN 0.261 nan 8.280 nan 0.000 0.522 42 F N 0.252 120.332 119.950 0.217 0.000 2.365 42 F HA -0.164 4.363 4.527 0.000 0.000 0.300 42 F C 2.415 178.245 175.800 0.050 0.000 1.090 42 F CA 1.350 59.429 58.000 0.132 0.000 1.408 42 F CB -0.069 38.987 39.000 0.093 0.000 1.060 42 F HN 0.190 nan 8.300 nan 0.000 0.534 43 E N 0.802 121.119 120.200 0.194 0.000 2.086 43 E HA -0.144 4.205 4.350 -0.000 0.000 0.190 43 E C 1.859 178.465 176.600 0.011 0.000 0.975 43 E CA 0.772 57.224 56.400 0.086 0.000 0.813 43 E CB 0.088 29.828 29.700 0.067 0.000 0.768 43 E HN 0.322 nan 8.360 nan 0.000 0.457 44 K N 0.407 120.781 120.400 -0.043 0.000 2.366 44 K HA -0.036 4.284 4.320 -0.000 0.000 0.198 44 K C 2.252 178.757 176.600 -0.160 0.000 1.044 44 K CA 1.005 57.217 56.287 -0.125 0.000 0.973 44 K CB 0.129 32.505 32.500 -0.207 0.000 0.767 44 K HN 0.109 nan 8.250 nan 0.000 0.475 45 S N 1.292 116.901 115.700 -0.153 0.000 2.406 45 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 45 S C 1.704 176.254 174.600 -0.083 0.000 1.020 45 S CA 0.748 58.864 58.200 -0.140 0.000 0.965 45 S CB -0.045 63.071 63.200 -0.140 0.000 0.798 45 S HN 0.203 nan 8.310 nan 0.000 0.488 46 K N 1.182 121.553 120.400 -0.049 0.000 2.217 46 K HA 0.069 4.389 4.320 -0.000 0.000 0.202 46 K C 1.572 178.153 176.600 -0.032 0.000 1.051 46 K CA 1.070 57.341 56.287 -0.027 0.000 0.952 46 K CB -0.091 32.410 32.500 0.001 0.000 0.736 46 K HN 0.546 nan 8.250 nan 0.000 0.453 47 E N 0.730 120.903 120.200 -0.044 0.000 2.512 47 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 47 E C 1.154 177.724 176.600 -0.050 0.000 1.083 47 E CA 0.310 56.684 56.400 -0.044 0.000 0.873 47 E CB 0.247 29.918 29.700 -0.049 0.000 0.897 47 E HN 0.349 nan 8.360 nan 0.000 0.514 48 Q N -0.608 119.159 119.800 -0.055 0.000 2.431 48 Q HA 0.131 4.471 4.340 -0.000 0.000 0.244 48 Q C 1.941 177.917 176.000 -0.040 0.000 0.880 48 Q CA 0.128 55.900 55.803 -0.052 0.000 0.954 48 Q CB 0.564 29.263 28.738 -0.064 0.000 1.105 48 Q HN 0.237 nan 8.270 nan 0.000 0.558 49 L N -0.173 121.028 121.223 -0.036 0.000 2.130 49 L HA -0.004 4.336 4.340 -0.000 0.000 0.200 49 L C 2.224 179.080 176.870 -0.024 0.000 1.075 49 L CA 1.116 55.939 54.840 -0.028 0.000 0.768 49 L CB -0.609 41.434 42.059 -0.026 0.000 0.933 49 L HN 0.129 nan 8.230 nan 0.000 0.451 50 T N 0.558 115.099 114.554 -0.022 0.000 2.622 50 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 50 T C -0.474 174.215 174.700 -0.019 0.000 1.047 50 T CA 1.572 63.662 62.100 -0.017 0.000 1.159 50 T CB -1.242 67.618 68.868 -0.014 0.000 0.863 50 T HN 0.182 nan 8.240 nan 0.000 0.422 51 P HA -0.002 nan 4.420 nan 0.000 0.219 51 P C 1.525 178.810 177.300 -0.024 0.000 1.146 51 P CA 0.481 63.568 63.100 -0.022 0.000 0.808 51 P CB -0.122 31.563 31.700 -0.025 0.000 0.779 52 L N -0.867 120.340 121.223 -0.026 0.000 2.093 52 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 52 L C 2.054 178.907 176.870 -0.028 0.000 1.085 52 L CA 1.739 56.562 54.840 -0.028 0.000 0.755 52 L CB -0.937 41.105 42.059 -0.028 0.000 0.904 52 L HN -0.104 nan 8.230 nan 0.000 0.435 53 I N -1.007 119.548 120.570 -0.024 0.000 2.286 53 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 53 I C 2.032 178.135 176.117 -0.023 0.000 1.104 53 I CA 0.791 62.077 61.300 -0.023 0.000 1.397 53 I CB -0.291 37.698 38.000 -0.018 0.000 1.072 53 I HN 0.091 nan 8.210 nan 0.000 0.417 54 K N 0.968 121.356 120.400 -0.020 0.000 2.365 54 K HA -0.107 4.213 4.320 -0.000 0.000 0.199 54 K C 1.890 178.476 176.600 -0.022 0.000 1.045 54 K CA 0.757 57.033 56.287 -0.019 0.000 0.962 54 K CB -0.212 32.279 32.500 -0.015 0.000 0.759 54 K HN 0.148 nan 8.250 nan 0.000 0.469 55 K N 0.242 120.625 120.400 -0.028 0.000 2.148 55 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 55 K C 1.748 178.322 176.600 -0.044 0.000 1.050 55 K CA 1.095 57.362 56.287 -0.032 0.000 0.942 55 K CB -0.038 32.441 32.500 -0.035 0.000 0.724 55 K HN 0.128 nan 8.250 nan 0.000 0.446 56 A N 0.554 123.345 122.820 -0.048 0.000 2.121 56 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 56 A C 2.130 179.684 177.584 -0.050 0.000 1.154 56 A CA 1.496 53.495 52.037 -0.063 0.000 0.679 56 A CB -0.739 18.228 19.000 -0.055 0.000 0.795 56 A HN 0.522 nan 8.150 nan 0.000 0.458 57 G N -1.500 107.282 108.800 -0.031 0.000 2.422 57 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.218 57 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.218 57 G C 1.430 176.322 174.900 -0.015 0.000 1.140 57 G CA 1.523 46.612 45.100 -0.019 0.000 0.775 57 G HN 0.480 nan 8.290 nan 0.000 0.545 58 T N -0.769 113.774 114.554 -0.019 0.000 3.145 58 T HA 0.283 4.633 4.350 -0.000 0.000 0.255 58 T C 1.603 176.298 174.700 -0.008 0.000 1.039 58 T CA 0.444 62.541 62.100 -0.006 0.000 0.928 58 T CB 0.075 68.941 68.868 -0.004 0.000 1.029 58 T HN 0.448 nan 8.240 nan 0.000 0.554 59 E N -0.147 120.021 120.200 -0.053 0.000 2.419 59 E HA 0.253 4.603 4.350 -0.000 0.000 0.197 59 E C 1.913 178.395 176.600 -0.197 0.000 0.920 59 E CA 0.022 56.337 56.400 -0.143 0.000 1.085 59 E CB 0.120 29.685 29.700 -0.225 0.000 1.084 59 E HN 0.296 nan 8.360 nan 0.000 0.490 60 L N 1.427 122.558 121.223 -0.153 0.000 2.012 60 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 60 L C 2.529 179.410 176.870 0.018 0.000 1.073 60 L CA 0.964 55.752 54.840 -0.087 0.000 0.748 60 L CB -0.549 41.485 42.059 -0.043 0.000 0.891 60 L HN 0.039 nan 8.230 nan 0.000 0.431 61 V N 0.194 120.121 119.914 0.021 0.000 2.407 61 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 61 V C 2.129 178.256 176.094 0.056 0.000 1.055 61 V CA 1.990 64.313 62.300 0.039 0.000 1.049 61 V CB -0.844 30.993 31.823 0.025 0.000 0.662 61 V HN 0.478 nan 8.190 nan 0.000 0.455 62 N N 0.079 118.835 118.700 0.094 0.000 2.142 62 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 62 N C 1.657 177.241 175.510 0.124 0.000 1.023 62 N CA 1.509 54.632 53.050 0.121 0.000 0.852 62 N CB -0.448 38.146 38.487 0.178 0.000 0.998 62 N HN 0.534 nan 8.380 nan 0.000 0.424 63 F N -0.213 119.620 119.950 -0.194 0.000 2.293 63 F HA 0.022 4.549 4.527 -0.000 0.000 0.297 63 F C 1.624 176.976 175.800 -0.747 0.000 1.089 63 F CA -0.054 57.700 58.000 -0.410 0.000 1.377 63 F CB 0.047 38.879 39.000 -0.281 0.000 1.051 63 F HN -0.019 nan 8.300 nan 0.000 0.511 64 L N -0.513 120.629 121.223 -0.135 0.000 2.141 64 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 64 L C 2.590 179.436 176.870 -0.040 0.000 1.094 64 L CA 1.417 56.243 54.840 -0.023 0.000 0.763 64 L CB -1.101 41.027 42.059 0.115 0.000 0.908 64 L HN 0.034 nan 8.230 nan 0.000 0.437 65 S N -1.749 113.925 115.700 -0.043 0.000 2.383 65 S HA -0.247 4.223 4.470 -0.000 0.000 0.227 65 S C 2.133 176.725 174.600 -0.013 0.000 1.026 65 S CA 0.837 59.032 58.200 -0.008 0.000 0.981 65 S CB -0.381 62.821 63.200 0.004 0.000 0.818 65 S HN 0.512 nan 8.310 nan 0.000 0.472 66 Y N 1.372 121.515 120.300 -0.260 0.000 2.224 66 Y HA -0.034 4.516 4.550 -0.000 0.000 0.289 66 Y C 1.585 177.432 175.900 -0.089 0.000 1.146 66 Y CA 1.472 59.419 58.100 -0.255 0.000 1.182 66 Y CB -0.772 37.420 38.460 -0.446 0.000 0.983 66 Y HN 0.424 nan 8.280 nan 0.000 0.524 67 F N -1.604 118.306 119.950 -0.066 0.000 2.234 67 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 67 F C 2.221 177.949 175.800 -0.121 0.000 1.087 67 F CA 0.745 58.660 58.000 -0.142 0.000 1.340 67 F CB -0.371 38.622 39.000 -0.012 0.000 1.031 67 F HN -0.122 nan 8.300 nan 0.000 0.500 68 V N 0.009 119.981 119.914 0.097 0.000 2.346 68 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 68 V C 1.965 178.057 176.094 -0.003 0.000 1.037 68 V CA 1.657 63.985 62.300 0.046 0.000 1.029 68 V CB -0.549 31.302 31.823 0.046 0.000 0.663 68 V HN 0.275 nan 8.190 nan 0.000 0.454 69 E N 0.282 120.467 120.200 -0.025 0.000 2.001 69 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 69 E C 0.363 176.919 176.600 -0.073 0.000 0.994 69 E CA 0.804 57.184 56.400 -0.033 0.000 0.815 69 E CB -0.120 29.575 29.700 -0.009 0.000 0.770 69 E HN 0.293 nan 8.360 nan 0.000 0.453 70 L N 0.765 121.889 121.223 -0.166 0.000 2.422 70 L HA 0.350 4.690 4.340 -0.000 0.000 0.256 70 L C 0.005 176.729 176.870 -0.243 0.000 1.202 70 L CA 0.108 54.820 54.840 -0.214 0.000 1.119 70 L CB 1.092 42.981 42.059 -0.283 0.000 1.383 70 L HN 0.120 nan 8.230 nan 0.000 0.411 71 G N -0.170 108.558 108.800 -0.121 0.000 2.718 71 G HA2 0.427 4.387 3.960 -0.000 0.000 0.302 71 G HA3 0.427 4.387 3.960 -0.000 0.000 0.302 71 G C -0.001 174.869 174.900 -0.049 0.000 2.393 71 G CA -0.213 44.836 45.100 -0.086 0.000 0.854 71 G HN 0.245 nan 8.290 nan 0.000 0.388 72 T N 0.026 114.554 114.554 -0.044 0.000 3.172 72 T HA 0.130 4.480 4.350 -0.000 0.000 0.261 72 T C 0.577 175.261 174.700 -0.027 0.000 0.854 72 T CA 0.022 62.103 62.100 -0.030 0.000 0.848 72 T CB 0.517 69.371 68.868 -0.024 0.000 1.267 72 T HN 0.395 nan 8.240 nan 0.000 0.581 73 Q N 2.095 121.878 119.800 -0.028 0.000 2.340 73 Q HA 0.462 4.802 4.340 -0.000 0.000 0.259 73 Q C -1.826 174.161 176.000 -0.023 0.000 0.964 73 Q CA -1.453 54.337 55.803 -0.022 0.000 0.900 73 Q CB 1.645 30.373 28.738 -0.017 0.000 1.228 73 Q HN 0.211 nan 8.270 nan 0.000 0.449 74 P HA 0.188 nan 4.420 nan 0.000 0.219 74 P C -1.063 176.228 177.300 -0.015 0.000 1.231 74 P CA -0.222 62.866 63.100 -0.020 0.000 0.673 74 P CB 0.345 32.034 31.700 -0.018 0.000 0.768 75 A N -3.491 119.322 122.820 -0.011 0.000 2.601 75 A HA 0.677 4.997 4.320 -0.000 0.000 0.291 75 A C -1.404 176.176 177.584 -0.006 0.000 1.075 75 A CA -0.062 51.971 52.037 -0.008 0.000 0.671 75 A CB 0.873 19.869 19.000 -0.007 0.000 1.277 75 A HN 0.471 nan 8.150 nan 0.000 0.417 76 T N -0.222 114.330 114.554 -0.004 0.000 0.544 76 T HA 0.167 4.517 4.350 -0.000 0.000 0.774 76 T C -0.737 173.962 174.700 -0.003 0.000 0.992 76 T CA 0.536 62.635 62.100 -0.003 0.000 4.075 76 T CB -0.517 68.349 68.868 -0.004 0.000 2.302 76 T HN 1.759 nan 8.240 nan 0.000 0.398 77 Q N 0.000 119.799 119.800 -0.002 0.000 0.000 77 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 77 Q CA 0.000 55.802 55.803 -0.002 0.000 0.000 77 Q CB 0.000 28.737 28.738 -0.001 0.000 0.000 77 Q HN 0.000 nan 8.270 nan 0.000 0.000