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_X DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVXSLV SQYFQTVTDY GKDLMEKVKS PELQAEAKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQPATQ 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 0.000 2 A C 0.000 177.586 177.584 0.003 0.000 0.000 2 A CA 0.000 52.038 52.037 0.002 0.000 0.000 2 A CB 0.000 19.001 19.000 0.002 0.000 0.000 3 K N 0.656 121.058 120.400 0.003 0.000 6.228 3 K HA -0.171 4.149 4.320 0.000 0.000 0.581 3 K C 0.069 176.673 176.600 0.007 0.000 1.437 3 K CA 1.373 57.663 56.287 0.005 0.000 1.549 3 K CB -2.067 30.436 32.500 0.005 0.000 1.807 3 K HN 1.343 nan 8.250 nan 0.000 0.358 4 E N -1.120 119.084 120.200 0.007 0.000 2.358 4 E HA -0.207 4.143 4.350 0.000 0.000 0.246 4 E C -1.237 175.370 176.600 0.011 0.000 1.127 4 E CA 0.757 57.163 56.400 0.011 0.000 0.726 4 E CB -0.089 29.620 29.700 0.015 0.000 1.272 4 E HN 0.495 nan 8.360 nan 0.000 0.390 5 P HA -0.024 nan 4.420 nan 0.000 0.196 5 P C 1.571 178.876 177.300 0.007 0.000 1.166 5 P CA 1.460 64.564 63.100 0.006 0.000 0.854 5 P CB -0.654 31.047 31.700 0.003 0.000 0.701 6 C N -0.328 118.974 119.300 0.003 0.000 2.419 6 C HA 0.109 4.569 4.460 0.000 0.000 0.283 6 C C 1.905 176.897 174.990 0.002 0.000 1.373 6 C CA -0.628 58.391 59.018 0.001 0.000 1.781 6 C CB -1.989 25.747 27.740 -0.006 0.000 1.886 6 C HN -0.016 nan 8.230 nan 0.000 0.520 10 L N 2.179 123.427 121.223 0.041 0.000 2.341 10 L HA 0.244 4.584 4.340 0.000 0.000 0.214 10 L C 2.280 179.191 176.870 0.067 0.000 1.115 10 L CA 0.775 55.636 54.840 0.037 0.000 0.820 10 L CB -0.366 41.695 42.059 0.002 0.000 0.944 10 L HN 0.259 nan 8.230 nan 0.000 0.452 11 V N -0.193 119.770 119.914 0.082 0.000 2.358 11 V HA -0.232 3.888 4.120 0.000 0.000 0.246 11 V C 2.672 178.905 176.094 0.231 0.000 1.047 11 V CA 1.959 64.349 62.300 0.150 0.000 1.035 11 V CB -0.526 31.378 31.823 0.134 0.000 0.658 11 V HN 0.604 nan 8.190 nan 0.000 0.452 12 S N 0.024 115.855 115.700 0.218 0.000 2.399 12 S HA -0.269 4.201 4.470 0.000 0.000 0.231 12 S C 1.870 176.571 174.600 0.167 0.000 1.022 12 S CA 1.422 59.768 58.200 0.243 0.000 0.983 12 S CB -0.438 62.854 63.200 0.152 0.000 0.803 12 S HN 0.701 nan 8.310 nan 0.000 0.480 13 Q N 0.069 119.940 119.800 0.119 0.000 2.123 13 Q HA -0.047 4.293 4.340 0.000 0.000 0.199 13 Q C 2.023 178.070 176.000 0.079 0.000 0.966 13 Q CA 1.481 57.335 55.803 0.085 0.000 0.845 13 Q CB -0.403 28.376 28.738 0.068 0.000 0.907 13 Q HN 0.932 nan 8.270 nan 0.000 0.439 14 Y N -0.541 119.722 120.300 -0.061 0.000 2.293 14 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 14 Y C 1.520 177.357 175.900 -0.105 0.000 1.137 14 Y CA 1.083 59.102 58.100 -0.134 0.000 1.202 14 Y CB -0.420 37.889 38.460 -0.252 0.000 0.990 14 Y HN -0.040 nan 8.280 nan 0.000 0.537 15 F N 1.095 120.701 119.950 -0.573 0.000 2.186 15 F HA -0.173 4.354 4.527 0.000 0.000 0.299 15 F C 2.471 178.119 175.800 -0.254 0.000 1.090 15 F CA 1.401 59.056 58.000 -0.575 0.000 1.307 15 F CB -0.181 38.602 39.000 -0.362 0.000 1.019 15 F HN 0.129 nan 8.300 nan 0.000 0.489 16 Q N -0.552 119.276 119.800 0.047 0.000 2.172 16 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 16 Q C 2.031 178.051 176.000 0.033 0.000 0.964 16 Q CA 1.769 57.596 55.803 0.040 0.000 0.855 16 Q CB -0.371 28.395 28.738 0.045 0.000 0.918 16 Q HN 0.315 nan 8.270 nan 0.000 0.444 17 T N 0.543 115.110 114.554 0.020 0.000 2.788 17 T HA -0.101 4.249 4.350 0.000 0.000 0.268 17 T C 2.004 176.744 174.700 0.067 0.000 1.044 17 T CA 1.135 63.260 62.100 0.042 0.000 1.139 17 T CB -0.118 68.774 68.868 0.039 0.000 0.867 17 T HN 0.060 nan 8.240 nan 0.000 0.454 18 V N 1.655 121.588 119.914 0.031 0.000 2.427 18 V HA -0.154 3.967 4.120 0.000 0.000 0.248 18 V C 2.749 178.910 176.094 0.113 0.000 1.051 18 V CA 1.857 64.205 62.300 0.080 0.000 1.048 18 V CB -1.144 30.696 31.823 0.028 0.000 0.666 18 V HN 0.517 nan 8.190 nan 0.000 0.456 19 T N -0.438 114.156 114.554 0.066 0.000 2.777 19 T HA -0.165 4.185 4.350 0.000 0.000 0.266 19 T C 1.654 176.387 174.700 0.054 0.000 1.040 19 T CA 1.545 63.674 62.100 0.048 0.000 1.141 19 T CB -0.324 68.559 68.868 0.026 0.000 0.868 19 T HN 0.478 nan 8.240 nan 0.000 0.444 20 D N 0.163 120.605 120.400 0.071 0.000 2.144 20 D HA -0.071 4.569 4.640 0.000 0.000 0.200 20 D C 1.770 178.129 176.300 0.099 0.000 0.978 20 D CA 0.934 54.976 54.000 0.070 0.000 0.833 20 D CB -0.294 40.549 40.800 0.072 0.000 0.961 20 D HN 0.382 nan 8.370 nan 0.000 0.470 21 Y N 1.787 122.091 120.300 0.007 0.000 2.293 21 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 21 Y C 2.322 178.226 175.900 0.006 0.000 1.137 21 Y CA 1.613 59.718 58.100 0.009 0.000 1.202 21 Y CB -0.474 37.994 38.460 0.013 0.000 0.990 21 Y HN -0.071 nan 8.280 nan 0.000 0.537 22 G N 0.040 108.834 108.800 -0.010 0.000 2.432 22 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 22 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 22 G C 1.675 176.506 174.900 -0.114 0.000 1.135 22 G CA 0.828 45.876 45.100 -0.087 0.000 0.767 22 G HN 0.392 nan 8.290 nan 0.000 0.550 23 K N 0.416 120.774 120.400 -0.072 0.000 2.097 23 K HA -0.054 4.266 4.320 0.000 0.000 0.206 23 K C 2.094 178.639 176.600 -0.092 0.000 1.049 23 K CA 1.468 57.718 56.287 -0.061 0.000 0.933 23 K CB -0.153 32.331 32.500 -0.027 0.000 0.717 23 K HN 0.220 nan 8.250 nan 0.000 0.442 24 D N 0.931 121.251 120.400 -0.133 0.000 2.144 24 D HA -0.115 4.525 4.640 0.000 0.000 0.199 24 D C 1.726 177.914 176.300 -0.186 0.000 0.984 24 D CA 0.911 54.822 54.000 -0.148 0.000 0.834 24 D CB -0.010 40.689 40.800 -0.168 0.000 0.955 24 D HN 0.068 nan 8.370 nan 0.000 0.465 25 L N -0.100 120.962 121.223 -0.269 0.000 2.156 25 L HA -0.075 4.265 4.340 0.000 0.000 0.208 25 L C 2.119 178.912 176.870 -0.129 0.000 1.095 25 L CA 0.490 55.197 54.840 -0.221 0.000 0.770 25 L CB -0.276 41.623 42.059 -0.266 0.000 0.914 25 L HN 0.122 nan 8.230 nan 0.000 0.439 26 M N -0.385 119.149 119.600 -0.111 0.000 2.229 26 M HA -0.158 4.322 4.480 0.000 0.000 0.264 26 M C 2.042 178.301 176.300 -0.069 0.000 1.063 26 M CA 1.535 56.789 55.300 -0.076 0.000 1.114 26 M CB -0.888 31.675 32.600 -0.062 0.000 1.387 26 M HN 0.287 nan 8.290 nan 0.000 0.420 27 E N 0.245 120.403 120.200 -0.071 0.000 2.106 27 E HA -0.157 4.193 4.350 0.000 0.000 0.192 27 E C 1.749 178.313 176.600 -0.059 0.000 0.984 27 E CA 0.869 57.234 56.400 -0.059 0.000 0.806 27 E CB -0.088 29.582 29.700 -0.050 0.000 0.750 27 E HN 0.518 nan 8.360 nan 0.000 0.458 28 K N 0.466 120.828 120.400 -0.064 0.000 2.486 28 K HA -0.005 4.315 4.320 0.000 0.000 0.194 28 K C 1.625 178.193 176.600 -0.054 0.000 1.033 28 K CA 0.349 56.603 56.287 -0.055 0.000 1.004 28 K CB 0.488 32.954 32.500 -0.057 0.000 0.798 28 K HN 0.009 nan 8.250 nan 0.000 0.495 29 V N 0.803 120.682 119.914 -0.059 0.000 3.307 29 V HA -0.056 4.064 4.120 0.000 0.000 0.253 29 V C 1.676 177.732 176.094 -0.064 0.000 1.149 29 V CA 0.976 63.243 62.300 -0.055 0.000 1.112 29 V CB -0.002 31.790 31.823 -0.052 0.000 0.777 29 V HN 0.189 nan 8.190 nan 0.000 0.464 30 K N 1.231 121.587 120.400 -0.073 0.000 2.116 30 K HA -0.075 4.246 4.320 0.000 0.000 0.203 30 K C 2.414 178.938 176.600 -0.126 0.000 1.052 30 K CA 1.493 57.721 56.287 -0.097 0.000 0.952 30 K CB -0.253 32.190 32.500 -0.094 0.000 0.729 30 K HN 0.579 nan 8.250 nan 0.000 0.446 31 S N 1.665 117.306 115.700 -0.100 0.000 2.368 31 S HA -0.055 4.415 4.470 0.000 0.000 0.225 31 S C -0.705 173.844 174.600 -0.085 0.000 1.030 31 S CA 0.797 58.938 58.200 -0.097 0.000 0.999 31 S CB -1.364 61.804 63.200 -0.053 0.000 0.844 31 S HN 0.113 nan 8.310 nan 0.000 0.459 32 P HA -0.029 nan 4.420 nan 0.000 0.221 32 P C 1.092 178.359 177.300 -0.055 0.000 1.150 32 P CA 1.074 64.147 63.100 -0.045 0.000 0.800 32 P CB -0.072 31.608 31.700 -0.034 0.000 0.787 33 E N 0.287 120.439 120.200 -0.080 0.000 2.051 33 E HA -0.116 4.234 4.350 0.000 0.000 0.192 33 E C 0.858 177.395 176.600 -0.104 0.000 0.991 33 E CA 1.019 57.370 56.400 -0.083 0.000 0.799 33 E CB -0.373 29.269 29.700 -0.096 0.000 0.748 33 E HN 0.290 nan 8.360 nan 0.000 0.449 34 L N 0.014 121.125 121.223 -0.187 0.000 3.096 34 L HA 0.337 4.677 4.340 0.000 0.000 0.247 34 L C -0.107 176.679 176.870 -0.140 0.000 1.321 34 L CA -0.676 54.014 54.840 -0.250 0.000 1.044 34 L CB -0.044 41.566 42.059 -0.748 0.000 1.434 34 L HN -0.220 nan 8.230 nan 0.000 0.533 35 Q N 1.627 121.400 119.800 -0.046 0.000 2.304 35 Q HA 0.364 4.704 4.340 0.000 0.000 0.315 35 Q C 0.666 176.721 176.000 0.091 0.000 1.075 35 Q CA 1.174 56.987 55.803 0.016 0.000 0.988 35 Q CB 1.052 29.803 28.738 0.021 0.000 1.146 35 Q HN 0.672 nan 8.270 nan 0.000 0.383 36 A N 3.533 126.440 122.820 0.145 0.000 1.602 36 A HA 0.159 4.479 4.320 0.000 0.000 0.198 36 A C 0.912 178.702 177.584 0.343 0.000 1.957 36 A CA 0.627 52.840 52.037 0.292 0.000 1.550 36 A CB 0.020 19.185 19.000 0.275 0.000 1.537 36 A HN 0.670 nan 8.150 nan 0.000 0.312 37 E N -2.633 117.694 120.200 0.211 0.000 2.241 37 E HA 0.306 4.656 4.350 0.000 0.000 0.264 37 E C 0.733 177.381 176.600 0.079 0.000 1.091 37 E CA 1.588 58.063 56.400 0.125 0.000 1.872 37 E CB -0.036 29.742 29.700 0.130 0.000 3.264 37 E HN 0.989 nan 8.360 nan 0.000 1.030 38 A N 0.310 123.187 122.820 0.095 0.000 2.249 38 A HA 0.348 4.668 4.320 0.000 0.000 0.127 38 A C 1.021 178.635 177.584 0.050 0.000 1.452 38 A CA 0.725 52.790 52.037 0.048 0.000 2.329 38 A CB 0.300 19.324 19.000 0.040 0.000 2.363 38 A HN 0.014 nan 8.150 nan 0.000 1.122 39 K N -0.293 120.168 120.400 0.101 0.000 2.705 39 K HA 0.087 4.407 4.320 0.000 0.000 0.197 39 K C 1.862 178.580 176.600 0.196 0.000 1.624 39 K CA 0.942 57.312 56.287 0.139 0.000 1.197 39 K CB 0.715 33.266 32.500 0.084 0.000 1.603 39 K HN 0.473 nan 8.250 nan 0.000 0.597 40 S N 0.775 116.569 115.700 0.157 0.000 2.355 40 S HA -0.180 4.290 4.470 0.000 0.000 0.222 40 S C 1.882 176.608 174.600 0.209 0.000 1.031 40 S CA 0.844 59.134 58.200 0.150 0.000 0.993 40 S CB -0.716 62.552 63.200 0.114 0.000 0.859 40 S HN 0.375 nan 8.310 nan 0.000 0.453 41 Y N 0.707 121.056 120.300 0.082 0.000 2.509 41 Y HA 0.073 4.623 4.550 0.000 0.000 0.293 41 Y C 1.921 177.887 175.900 0.110 0.000 1.133 41 Y CA 0.525 58.669 58.100 0.073 0.000 1.283 41 Y CB -0.158 38.341 38.460 0.064 0.000 1.001 41 Y HN 0.374 nan 8.280 nan 0.000 0.555 42 F N 0.832 120.783 119.950 0.001 0.000 2.234 42 F HA -0.161 4.366 4.527 0.000 0.000 0.299 42 F C 1.891 177.639 175.800 -0.086 0.000 1.087 42 F CA 1.608 59.565 58.000 -0.072 0.000 1.340 42 F CB 0.044 39.032 39.000 -0.020 0.000 1.031 42 F HN 0.046 nan 8.300 nan 0.000 0.500 43 E N 0.261 120.386 120.200 -0.125 0.000 2.112 43 E HA -0.156 4.194 4.350 0.000 0.000 0.190 43 E C 1.946 178.431 176.600 -0.191 0.000 0.979 43 E CA 0.947 57.227 56.400 -0.200 0.000 0.814 43 E CB -0.072 29.601 29.700 -0.045 0.000 0.762 43 E HN 0.431 nan 8.360 nan 0.000 0.460 44 K N 0.844 121.169 120.400 -0.123 0.000 2.211 44 K HA -0.092 4.228 4.320 0.000 0.000 0.203 44 K C 2.409 178.862 176.600 -0.246 0.000 1.050 44 K CA 1.379 57.601 56.287 -0.109 0.000 0.945 44 K CB -0.060 32.481 32.500 0.069 0.000 0.732 44 K HN 0.065 nan 8.250 nan 0.000 0.451 45 S N 1.372 116.827 115.700 -0.408 0.000 2.383 45 S HA -0.112 4.358 4.470 0.000 0.000 0.227 45 S C 1.781 176.215 174.600 -0.276 0.000 1.026 45 S CA 0.877 58.839 58.200 -0.397 0.000 0.981 45 S CB -0.076 62.877 63.200 -0.412 0.000 0.818 45 S HN 0.213 nan 8.310 nan 0.000 0.472 46 K N 1.116 121.329 120.400 -0.312 0.000 2.155 46 K HA 0.069 4.389 4.320 0.000 0.000 0.203 46 K C 1.845 178.347 176.600 -0.163 0.000 1.052 46 K CA 1.165 57.302 56.287 -0.251 0.000 0.948 46 K CB -0.107 32.206 32.500 -0.313 0.000 0.728 46 K HN 0.536 nan 8.250 nan 0.000 0.448 47 E N 0.593 120.705 120.200 -0.147 0.000 2.511 47 E HA -0.105 4.245 4.350 0.000 0.000 0.196 47 E C 1.413 177.969 176.600 -0.072 0.000 1.066 47 E CA 0.438 56.783 56.400 -0.091 0.000 0.871 47 E CB 0.254 29.914 29.700 -0.068 0.000 0.863 47 E HN 0.340 nan 8.360 nan 0.000 0.520 48 Q N -0.435 119.311 119.800 -0.089 0.000 2.481 48 Q HA 0.112 4.452 4.340 0.000 0.000 0.219 48 Q C 2.112 178.077 176.000 -0.059 0.000 0.920 48 Q CA 0.155 55.920 55.803 -0.064 0.000 0.915 48 Q CB 0.368 29.064 28.738 -0.071 0.000 1.057 48 Q HN 0.221 nan 8.270 nan 0.000 0.581 49 L N 0.282 121.460 121.223 -0.075 0.000 2.044 49 L HA -0.106 4.234 4.340 0.000 0.000 0.205 49 L C 2.304 179.143 176.870 -0.051 0.000 1.075 49 L CA 1.246 56.049 54.840 -0.061 0.000 0.747 49 L CB -0.598 41.418 42.059 -0.072 0.000 0.903 49 L HN 0.231 nan 8.230 nan 0.000 0.435 50 T N 0.043 114.561 114.554 -0.060 0.000 2.674 50 T HA -0.091 4.259 4.350 0.000 0.000 0.265 50 T C -0.431 174.248 174.700 -0.036 0.000 1.039 50 T CA 1.355 63.426 62.100 -0.048 0.000 1.150 50 T CB -1.149 67.685 68.868 -0.057 0.000 0.864 50 T HN 0.197 nan 8.240 nan 0.000 0.427 51 P HA -0.031 nan 4.420 nan 0.000 0.218 51 P C 1.630 178.917 177.300 -0.020 0.000 1.148 51 P CA 0.761 63.845 63.100 -0.026 0.000 0.822 51 P CB -0.346 31.338 31.700 -0.026 0.000 0.784 52 L N -3.580 117.629 121.223 -0.022 0.000 2.201 52 L HA -0.029 4.311 4.340 0.000 0.000 0.212 52 L C 2.057 178.919 176.870 -0.014 0.000 1.105 52 L CA 1.825 56.654 54.840 -0.017 0.000 0.775 52 L CB -1.588 40.459 42.059 -0.019 0.000 0.913 52 L HN -0.098 nan 8.230 nan 0.000 0.440 53 I N -0.460 120.101 120.570 -0.015 0.000 2.400 53 I HA -0.078 4.092 4.170 0.000 0.000 0.248 53 I C 1.958 178.071 176.117 -0.007 0.000 1.109 53 I CA 0.776 62.070 61.300 -0.010 0.000 1.425 53 I CB -0.179 37.813 38.000 -0.013 0.000 1.094 53 I HN 0.142 nan 8.210 nan 0.000 0.425 54 K N 0.947 121.341 120.400 -0.010 0.000 2.486 54 K HA -0.054 4.266 4.320 0.000 0.000 0.194 54 K C 1.721 178.318 176.600 -0.005 0.000 1.033 54 K CA 0.502 56.784 56.287 -0.008 0.000 1.004 54 K CB -0.192 32.301 32.500 -0.011 0.000 0.798 54 K HN 0.096 nan 8.250 nan 0.000 0.495 55 K N 0.263 120.659 120.400 -0.007 0.000 2.442 55 K HA 0.011 4.331 4.320 0.000 0.000 0.198 55 K C 1.541 178.141 176.600 -0.001 0.000 1.042 55 K CA 0.746 57.030 56.287 -0.006 0.000 0.958 55 K CB 0.029 32.524 32.500 -0.009 0.000 0.766 55 K HN 0.141 nan 8.250 nan 0.000 0.474 56 A N 0.483 123.305 122.820 0.003 0.000 2.121 56 A HA -0.042 4.278 4.320 0.000 0.000 0.218 56 A C 2.081 179.675 177.584 0.016 0.000 1.154 56 A CA 1.414 53.458 52.037 0.013 0.000 0.679 56 A CB -0.700 18.311 19.000 0.018 0.000 0.795 56 A HN 0.482 nan 8.150 nan 0.000 0.458 57 G N -1.613 107.192 108.800 0.009 0.000 2.498 57 G HA2 -0.063 3.897 3.960 0.000 0.000 0.219 57 G HA3 -0.063 3.897 3.960 0.000 0.000 0.219 57 G C 1.302 176.207 174.900 0.009 0.000 1.119 57 G CA 1.593 46.697 45.100 0.008 0.000 0.766 57 G HN 0.504 nan 8.290 nan 0.000 0.552 58 T N -1.480 113.079 114.554 0.009 0.000 3.043 58 T HA 0.302 4.652 4.350 0.000 0.000 0.272 58 T C 1.489 176.198 174.700 0.016 0.000 0.990 58 T CA 0.264 62.371 62.100 0.011 0.000 0.897 58 T CB 0.280 69.151 68.868 0.005 0.000 1.111 58 T HN 0.396 nan 8.240 nan 0.000 0.529 59 E N 0.124 120.334 120.200 0.016 0.000 2.329 59 E HA 0.245 4.595 4.350 0.000 0.000 0.189 59 E C 1.643 178.271 176.600 0.045 0.000 0.997 59 E CA -0.179 56.226 56.400 0.009 0.000 1.062 59 E CB 0.157 29.852 29.700 -0.010 0.000 1.260 59 E HN 0.136 nan 8.360 nan 0.000 0.490 60 L N 1.538 122.798 121.223 0.063 0.000 2.056 60 L HA -0.085 4.255 4.340 0.000 0.000 0.207 60 L C 2.492 179.430 176.870 0.113 0.000 1.078 60 L CA 1.229 56.143 54.840 0.124 0.000 0.749 60 L CB -0.861 41.259 42.059 0.102 0.000 0.901 60 L HN 0.078 nan 8.230 nan 0.000 0.433 61 V N 0.330 120.281 119.914 0.062 0.000 2.407 61 V HA -0.242 3.878 4.120 0.000 0.000 0.248 61 V C 2.219 178.325 176.094 0.020 0.000 1.055 61 V CA 1.501 63.821 62.300 0.032 0.000 1.049 61 V CB -0.692 31.140 31.823 0.015 0.000 0.662 61 V HN 0.436 nan 8.190 nan 0.000 0.455 62 N N -0.295 118.435 118.700 0.050 0.000 2.244 62 N HA -0.096 4.644 4.740 0.000 0.000 0.183 62 N C 1.606 177.217 175.510 0.168 0.000 1.016 62 N CA 1.225 54.321 53.050 0.076 0.000 0.866 62 N CB -0.443 38.110 38.487 0.110 0.000 0.980 62 N HN 0.576 nan 8.380 nan 0.000 0.430 63 F N 0.256 120.148 119.950 -0.097 0.000 2.186 63 F HA -0.075 4.452 4.527 0.000 0.000 0.299 63 F C 1.306 176.690 175.800 -0.694 0.000 1.090 63 F CA 0.436 58.259 58.000 -0.295 0.000 1.307 63 F CB 0.242 39.106 39.000 -0.228 0.000 1.019 63 F HN -0.037 nan 8.300 nan 0.000 0.489 64 L N -0.503 120.515 121.223 -0.342 0.000 2.395 64 L HA -0.081 4.259 4.340 0.000 0.000 0.218 64 L C 2.503 179.271 176.870 -0.170 0.000 1.130 64 L CA 1.064 55.731 54.840 -0.287 0.000 0.826 64 L CB -0.939 41.120 42.059 0.000 0.000 0.941 64 L HN 0.072 nan 8.230 nan 0.000 0.451 65 S N -1.216 114.384 115.700 -0.167 0.000 2.368 65 S HA -0.183 4.287 4.470 0.000 0.000 0.224 65 S C 2.016 176.468 174.600 -0.246 0.000 1.029 65 S CA 1.092 59.173 58.200 -0.199 0.000 0.988 65 S CB -0.229 62.807 63.200 -0.274 0.000 0.838 65 S HN 0.480 nan 8.310 nan 0.000 0.462 66 Y N 0.179 120.375 120.300 -0.172 0.000 2.509 66 Y HA 0.187 4.737 4.550 0.000 0.000 0.293 66 Y C 1.627 177.537 175.900 0.016 0.000 1.133 66 Y CA 0.535 58.577 58.100 -0.097 0.000 1.283 66 Y CB -0.314 38.084 38.460 -0.104 0.000 1.001 66 Y HN 0.341 nan 8.280 nan 0.000 0.555 67 F N -1.865 118.097 119.950 0.021 0.000 2.748 67 F HA -0.090 4.437 4.527 0.000 0.000 0.299 67 F C 1.506 177.284 175.800 -0.036 0.000 1.154 67 F CA -0.103 57.867 58.000 -0.051 0.000 1.446 67 F CB 0.181 39.102 39.000 -0.131 0.000 1.112 67 F HN -0.060 nan 8.300 nan 0.000 0.584 68 V N -0.994 118.999 119.914 0.131 0.000 2.806 68 V HA -0.064 4.056 4.120 0.000 0.000 0.239 68 V C 1.735 177.851 176.094 0.036 0.000 1.113 68 V CA 0.694 63.029 62.300 0.057 0.000 1.137 68 V CB -0.169 31.661 31.823 0.013 0.000 0.865 68 V HN 0.115 nan 8.190 nan 0.000 0.482 69 E N 0.883 121.091 120.200 0.014 0.000 2.001 69 E HA -0.039 4.311 4.350 0.000 0.000 0.193 69 E C 0.944 177.584 176.600 0.067 0.000 0.994 69 E CA 1.095 57.502 56.400 0.010 0.000 0.815 69 E CB -0.031 29.640 29.700 -0.049 0.000 0.770 69 E HN 0.359 nan 8.360 nan 0.000 0.453 70 L N 0.312 121.613 121.223 0.129 0.000 3.048 70 L HA 0.333 4.673 4.340 0.000 0.000 0.234 70 L C 0.704 177.661 176.870 0.145 0.000 1.318 70 L CA -0.307 54.614 54.840 0.135 0.000 1.109 70 L CB 0.820 42.980 42.059 0.168 0.000 1.480 70 L HN 0.255 nan 8.230 nan 0.000 0.495 71 G N -1.222 107.647 108.800 0.115 0.000 2.920 71 G HA2 -0.054 3.906 3.960 0.000 0.000 0.215 71 G HA3 -0.054 3.906 3.960 0.000 0.000 0.215 71 G C 1.042 175.964 174.900 0.037 0.000 1.523 71 G CA 0.364 45.519 45.100 0.092 0.000 0.667 71 G HN 0.150 nan 8.290 nan 0.000 1.029 72 T N 1.398 115.976 114.554 0.040 0.000 2.937 72 T HA 0.030 4.380 4.350 0.000 0.000 0.260 72 T C 2.357 177.066 174.700 0.014 0.000 1.051 72 T CA 1.412 63.522 62.100 0.017 0.000 1.141 72 T CB -0.016 68.862 68.868 0.016 0.000 0.879 72 T HN 0.226 nan 8.240 nan 0.000 0.459 73 Q N 0.883 120.696 119.800 0.021 0.000 2.016 73 Q HA -0.003 4.337 4.340 0.000 0.000 0.200 73 Q C -1.371 174.638 176.000 0.016 0.000 0.978 73 Q CA 0.676 56.489 55.803 0.017 0.000 0.833 73 Q CB -1.144 27.607 28.738 0.021 0.000 0.895 73 Q HN 0.422 nan 8.270 nan 0.000 0.427 74 P HA 0.054 nan 4.420 nan 0.000 0.269 74 P C -0.969 176.336 177.300 0.009 0.000 1.263 74 P CA 0.716 63.827 63.100 0.018 0.000 0.813 74 P CB 0.988 32.704 31.700 0.027 0.000 0.868 75 A N 2.258 125.081 122.820 0.005 0.000 2.372 75 A HA 0.221 4.541 4.320 0.000 0.000 0.212 75 A C 0.846 178.430 177.584 0.000 0.000 2.259 75 A CA 0.050 52.087 52.037 0.000 0.000 1.442 75 A CB -0.150 18.848 19.000 -0.003 0.000 0.810 75 A HN 0.405 nan 8.150 nan 0.000 0.515 76 T N -1.516 113.040 114.554 0.003 0.000 3.511 76 T HA 0.191 4.542 4.350 0.000 0.000 0.220 76 T C 0.639 175.342 174.700 0.003 0.000 0.962 76 T CA 0.136 62.238 62.100 0.002 0.000 1.099 76 T CB -0.091 68.778 68.868 0.002 0.000 1.197 76 T HN 0.251 nan 8.240 nan 0.000 0.343 77 Q N 0.000 119.803 119.800 0.005 0.000 2.315 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 77 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 77 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481