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_F 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 0.000 177.582 177.584 -0.003 0.000 0.000 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.000 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.000 3 K N 1.618 122.016 120.400 -0.002 0.000 6.692 3 K HA -0.087 4.233 4.320 0.000 0.000 0.775 3 K C -0.562 176.037 176.600 -0.003 0.000 2.128 3 K CA 1.148 57.434 56.287 -0.002 0.000 1.684 3 K CB -1.592 30.908 32.500 -0.001 0.000 1.997 3 K HN 0.775 nan 8.250 nan 0.000 0.306 4 E N 3.910 124.109 120.200 -0.002 0.000 3.624 4 E HA -0.203 4.147 4.350 0.000 0.000 0.247 4 E C -0.579 176.018 176.600 -0.004 0.000 0.869 4 E CA 0.093 56.491 56.400 -0.004 0.000 0.946 4 E CB 0.217 29.917 29.700 -0.001 0.000 0.880 4 E HN 0.387 nan 8.360 nan 0.000 0.578 5 P HA -0.132 nan 4.420 nan 0.000 0.211 5 P C 1.024 178.319 177.300 -0.008 0.000 1.191 5 P CA 1.250 64.345 63.100 -0.008 0.000 0.909 5 P CB 0.201 31.895 31.700 -0.010 0.000 0.770 6 C N -3.048 116.245 119.300 -0.012 0.000 3.836 6 C HA 0.421 4.881 4.460 0.000 0.000 0.470 6 C C 1.355 176.335 174.990 -0.018 0.000 1.496 6 C CA -0.457 58.553 59.018 -0.013 0.000 2.135 6 C CB -0.316 27.415 27.740 -0.016 0.000 3.162 6 C HN -0.028 nan 8.230 nan 0.000 0.666 10 L N 2.103 123.322 121.223 -0.007 0.000 2.341 10 L HA 0.247 4.587 4.340 0.000 0.000 0.214 10 L C 2.234 179.088 176.870 -0.027 0.000 1.115 10 L CA 0.732 55.564 54.840 -0.014 0.000 0.820 10 L CB -0.412 41.627 42.059 -0.034 0.000 0.944 10 L HN 0.242 nan 8.230 nan 0.000 0.452 11 V N -0.095 119.787 119.914 -0.054 0.000 2.427 11 V HA -0.230 3.890 4.120 0.000 0.000 0.248 11 V C 2.701 178.767 176.094 -0.046 0.000 1.051 11 V CA 1.948 64.175 62.300 -0.122 0.000 1.048 11 V CB -0.495 31.279 31.823 -0.082 0.000 0.666 11 V HN 0.600 nan 8.190 nan 0.000 0.456 12 S N 0.216 115.965 115.700 0.081 0.000 2.368 12 S HA -0.278 4.192 4.470 0.000 0.000 0.224 12 S C 1.893 176.578 174.600 0.141 0.000 1.029 12 S CA 1.440 59.745 58.200 0.176 0.000 0.988 12 S CB -0.499 62.777 63.200 0.127 0.000 0.838 12 S HN 0.685 nan 8.310 nan 0.000 0.462 13 Q N -0.607 119.240 119.800 0.078 0.000 2.230 13 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 13 Q C 1.854 177.885 176.000 0.052 0.000 0.963 13 Q CA 1.239 57.079 55.803 0.062 0.000 0.866 13 Q CB -0.335 28.429 28.738 0.043 0.000 0.931 13 Q HN 0.757 nan 8.270 nan 0.000 0.452 14 Y N 0.123 120.341 120.300 -0.136 0.000 2.200 14 Y HA -0.202 4.348 4.550 0.000 0.000 0.290 14 Y C 1.489 177.283 175.900 -0.177 0.000 1.137 14 Y CA 1.455 59.419 58.100 -0.227 0.000 1.163 14 Y CB -0.188 38.024 38.460 -0.412 0.000 0.988 14 Y HN 0.021 nan 8.280 nan 0.000 0.518 15 F N -0.071 119.921 119.950 0.070 0.000 2.325 15 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 15 F C 2.354 178.133 175.800 -0.034 0.000 1.090 15 F CA 0.978 58.976 58.000 -0.004 0.000 1.392 15 F CB -0.223 38.812 39.000 0.059 0.000 1.053 15 F HN 0.078 nan 8.300 nan 0.000 0.521 16 Q N -0.343 119.546 119.800 0.148 0.000 2.172 16 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 16 Q C 2.033 178.053 176.000 0.034 0.000 0.964 16 Q CA 1.733 57.587 55.803 0.084 0.000 0.855 16 Q CB -0.333 28.447 28.738 0.070 0.000 0.918 16 Q HN 0.315 nan 8.270 nan 0.000 0.444 17 T N 0.440 114.979 114.554 -0.025 0.000 2.867 17 T HA -0.090 4.260 4.350 0.000 0.000 0.268 17 T C 1.994 176.674 174.700 -0.033 0.000 1.057 17 T CA 1.035 63.099 62.100 -0.060 0.000 1.136 17 T CB -0.079 68.693 68.868 -0.160 0.000 0.874 17 T HN 0.056 nan 8.240 nan 0.000 0.466 18 V N 1.663 121.544 119.914 -0.055 0.000 2.358 18 V HA -0.158 3.962 4.120 0.000 0.000 0.246 18 V C 2.761 178.911 176.094 0.094 0.000 1.047 18 V CA 1.873 64.189 62.300 0.025 0.000 1.035 18 V CB -1.154 30.689 31.823 0.032 0.000 0.658 18 V HN 0.508 nan 8.190 nan 0.000 0.452 19 T N -0.375 114.220 114.554 0.068 0.000 2.737 19 T HA -0.174 4.176 4.350 0.000 0.000 0.265 19 T C 1.665 176.392 174.700 0.046 0.000 1.038 19 T CA 1.617 63.748 62.100 0.052 0.000 1.144 19 T CB -0.343 68.552 68.868 0.045 0.000 0.866 19 T HN 0.477 nan 8.240 nan 0.000 0.434 20 D N 0.099 120.533 120.400 0.055 0.000 2.144 20 D HA -0.069 4.571 4.640 0.000 0.000 0.200 20 D C 1.774 178.120 176.300 0.077 0.000 0.978 20 D CA 0.877 54.908 54.000 0.052 0.000 0.833 20 D CB -0.284 40.545 40.800 0.048 0.000 0.961 20 D HN 0.383 nan 8.370 nan 0.000 0.470 21 Y N 1.802 122.084 120.300 -0.029 0.000 2.242 21 Y HA -0.055 4.495 4.550 0.000 0.000 0.291 21 Y C 2.311 178.197 175.900 -0.022 0.000 1.137 21 Y CA 1.639 59.721 58.100 -0.030 0.000 1.181 21 Y CB -0.504 37.929 38.460 -0.045 0.000 0.989 21 Y HN -0.075 nan 8.280 nan 0.000 0.527 22 G N -0.008 108.754 108.800 -0.064 0.000 2.422 22 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 22 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 22 G C 1.681 176.501 174.900 -0.133 0.000 1.140 22 G CA 0.730 45.747 45.100 -0.138 0.000 0.775 22 G HN 0.386 nan 8.290 nan 0.000 0.545 23 K N 0.409 120.762 120.400 -0.079 0.000 2.057 23 K HA -0.051 4.269 4.320 0.000 0.000 0.207 23 K C 2.081 178.630 176.600 -0.086 0.000 1.049 23 K CA 1.484 57.734 56.287 -0.062 0.000 0.931 23 K CB -0.153 32.331 32.500 -0.027 0.000 0.714 23 K HN 0.230 nan 8.250 nan 0.000 0.440 24 D N 0.844 121.178 120.400 -0.110 0.000 2.178 24 D HA -0.107 4.533 4.640 0.000 0.000 0.201 24 D C 1.698 177.902 176.300 -0.159 0.000 0.980 24 D CA 0.849 54.781 54.000 -0.114 0.000 0.842 24 D CB 0.042 40.784 40.800 -0.096 0.000 0.948 24 D HN 0.077 nan 8.370 nan 0.000 0.472 25 L N -0.126 120.949 121.223 -0.246 0.000 2.109 25 L HA -0.062 4.278 4.340 0.000 0.000 0.207 25 L C 2.095 178.883 176.870 -0.137 0.000 1.086 25 L CA 0.475 55.179 54.840 -0.227 0.000 0.760 25 L CB -0.287 41.586 42.059 -0.309 0.000 0.910 25 L HN 0.120 nan 8.230 nan 0.000 0.437 26 M N -0.283 119.247 119.600 -0.117 0.000 2.229 26 M HA -0.149 4.331 4.480 0.000 0.000 0.264 26 M C 2.031 178.288 176.300 -0.071 0.000 1.063 26 M CA 1.487 56.738 55.300 -0.082 0.000 1.114 26 M CB -0.901 31.659 32.600 -0.067 0.000 1.387 26 M HN 0.292 nan 8.290 nan 0.000 0.420 27 E N 0.333 120.491 120.200 -0.070 0.000 2.110 27 E HA -0.163 4.187 4.350 0.000 0.000 0.193 27 E C 1.682 178.247 176.600 -0.058 0.000 0.988 27 E CA 0.914 57.280 56.400 -0.057 0.000 0.804 27 E CB -0.091 29.581 29.700 -0.047 0.000 0.745 27 E HN 0.524 nan 8.360 nan 0.000 0.458 28 K N 0.451 120.813 120.400 -0.063 0.000 2.525 28 K HA 0.017 4.337 4.320 0.000 0.000 0.192 28 K C 1.570 178.137 176.600 -0.056 0.000 1.029 28 K CA 0.243 56.497 56.287 -0.055 0.000 1.029 28 K CB 0.574 33.040 32.500 -0.055 0.000 0.814 28 K HN 0.000 nan 8.250 nan 0.000 0.503 29 V N 0.810 120.687 119.914 -0.062 0.000 3.125 29 V HA -0.057 4.063 4.120 0.000 0.000 0.249 29 V C 1.679 177.733 176.094 -0.065 0.000 1.113 29 V CA 0.990 63.255 62.300 -0.059 0.000 1.106 29 V CB 0.006 31.795 31.823 -0.058 0.000 0.768 29 V HN 0.189 nan 8.190 nan 0.000 0.468 30 K N 1.221 121.576 120.400 -0.074 0.000 2.116 30 K HA -0.071 4.249 4.320 0.000 0.000 0.203 30 K C 2.404 178.930 176.600 -0.123 0.000 1.052 30 K CA 1.481 57.710 56.287 -0.096 0.000 0.952 30 K CB -0.242 32.201 32.500 -0.094 0.000 0.729 30 K HN 0.582 nan 8.250 nan 0.000 0.446 31 S N 1.716 117.357 115.700 -0.098 0.000 2.368 31 S HA -0.059 4.411 4.470 0.000 0.000 0.225 31 S C -0.706 173.845 174.600 -0.082 0.000 1.030 31 S CA 0.803 58.946 58.200 -0.095 0.000 0.999 31 S CB -1.405 61.764 63.200 -0.052 0.000 0.844 31 S HN 0.116 nan 8.310 nan 0.000 0.459 32 P HA -0.039 nan 4.420 nan 0.000 0.221 32 P C 1.089 178.358 177.300 -0.053 0.000 1.150 32 P CA 1.095 64.169 63.100 -0.043 0.000 0.800 32 P CB -0.090 31.590 31.700 -0.034 0.000 0.787 33 E N 0.129 120.283 120.200 -0.076 0.000 2.077 33 E HA -0.113 4.237 4.350 0.000 0.000 0.193 33 E C 0.743 177.285 176.600 -0.097 0.000 0.989 33 E CA 0.982 57.334 56.400 -0.079 0.000 0.800 33 E CB -0.319 29.326 29.700 -0.091 0.000 0.746 33 E HN 0.301 nan 8.360 nan 0.000 0.452 34 L N -0.265 120.857 121.223 -0.169 0.000 3.100 34 L HA 0.347 4.687 4.340 0.000 0.000 0.259 34 L C -0.195 176.600 176.870 -0.125 0.000 1.316 34 L CA -0.746 53.962 54.840 -0.221 0.000 0.992 34 L CB 0.065 41.734 42.059 -0.650 0.000 1.390 34 L HN -0.239 nan 8.230 nan 0.000 0.550 35 Q N 1.652 121.429 119.800 -0.038 0.000 2.308 35 Q HA 0.388 4.728 4.340 0.000 0.000 0.313 35 Q C 0.674 176.729 176.000 0.093 0.000 1.075 35 Q CA 1.183 56.998 55.803 0.021 0.000 0.995 35 Q CB 1.097 29.849 28.738 0.024 0.000 1.107 35 Q HN 0.672 nan 8.270 nan 0.000 0.380 36 A N 3.579 126.486 122.820 0.146 0.000 1.626 36 A HA 0.170 4.490 4.320 0.000 0.000 0.201 36 A C 0.922 178.718 177.584 0.353 0.000 1.920 36 A CA 0.626 52.831 52.037 0.280 0.000 1.499 36 A CB 0.065 19.211 19.000 0.243 0.000 1.498 36 A HN 0.674 nan 8.150 nan 0.000 0.333 37 E N -2.698 117.633 120.200 0.217 0.000 2.241 37 E HA 0.291 4.641 4.350 0.000 0.000 0.264 37 E C 0.729 177.380 176.600 0.085 0.000 1.091 37 E CA 1.578 58.061 56.400 0.138 0.000 1.872 37 E CB -0.064 29.728 29.700 0.154 0.000 3.264 37 E HN 0.964 nan 8.360 nan 0.000 1.030 38 A N 0.279 123.157 122.820 0.097 0.000 2.261 38 A HA 0.348 4.668 4.320 0.000 0.000 0.143 38 A C 1.045 178.656 177.584 0.046 0.000 1.427 38 A CA 0.734 52.799 52.037 0.047 0.000 2.118 38 A CB 0.323 19.347 19.000 0.040 0.000 2.116 38 A HN 0.014 nan 8.150 nan 0.000 1.034 39 K N -0.333 120.126 120.400 0.099 0.000 2.705 39 K HA 0.081 4.401 4.320 0.000 0.000 0.197 39 K C 1.862 178.580 176.600 0.197 0.000 1.624 39 K CA 0.940 57.310 56.287 0.138 0.000 1.197 39 K CB 0.702 33.251 32.500 0.081 0.000 1.603 39 K HN 0.474 nan 8.250 nan 0.000 0.597 40 S N 0.860 116.654 115.700 0.157 0.000 2.348 40 S HA -0.194 4.276 4.470 0.000 0.000 0.221 40 S C 1.888 176.612 174.600 0.208 0.000 1.033 40 S CA 0.912 59.201 58.200 0.150 0.000 1.010 40 S CB -0.785 62.484 63.200 0.115 0.000 0.891 40 S HN 0.384 nan 8.310 nan 0.000 0.442 41 Y N 0.770 121.119 120.300 0.081 0.000 2.509 41 Y HA 0.046 4.596 4.550 -0.000 0.000 0.293 41 Y C 1.950 177.911 175.900 0.102 0.000 1.133 41 Y CA 0.581 58.722 58.100 0.070 0.000 1.283 41 Y CB -0.170 38.327 38.460 0.062 0.000 1.001 41 Y HN 0.371 nan 8.280 nan 0.000 0.555 42 F N 0.894 120.838 119.950 -0.011 0.000 2.186 42 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 42 F C 1.950 177.694 175.800 -0.093 0.000 1.090 42 F CA 1.742 59.690 58.000 -0.086 0.000 1.307 42 F CB -0.025 38.959 39.000 -0.028 0.000 1.019 42 F HN 0.029 nan 8.300 nan 0.000 0.489 43 E N 0.279 120.407 120.200 -0.120 0.000 2.107 43 E HA -0.173 4.177 4.350 0.000 0.000 0.191 43 E C 1.994 178.481 176.600 -0.190 0.000 0.982 43 E CA 1.061 57.344 56.400 -0.194 0.000 0.809 43 E CB -0.090 29.592 29.700 -0.031 0.000 0.756 43 E HN 0.448 nan 8.360 nan 0.000 0.459 44 K N 0.742 121.073 120.400 -0.115 0.000 2.148 44 K HA -0.090 4.230 4.320 0.000 0.000 0.204 44 K C 2.429 178.896 176.600 -0.220 0.000 1.050 44 K CA 1.426 57.660 56.287 -0.088 0.000 0.942 44 K CB -0.055 32.502 32.500 0.096 0.000 0.724 44 K HN 0.069 nan 8.250 nan 0.000 0.446 45 S N 1.320 116.775 115.700 -0.408 0.000 2.402 45 S HA -0.141 4.329 4.470 0.000 0.000 0.229 45 S C 1.990 176.410 174.600 -0.300 0.000 1.021 45 S CA 0.999 58.948 58.200 -0.417 0.000 0.974 45 S CB -0.060 62.847 63.200 -0.489 0.000 0.800 45 S HN 0.224 nan 8.310 nan 0.000 0.484 46 K N 1.313 121.503 120.400 -0.351 0.000 2.155 46 K HA 0.028 4.349 4.320 0.000 0.000 0.203 46 K C 1.496 177.986 176.600 -0.183 0.000 1.052 46 K CA 1.050 57.160 56.287 -0.295 0.000 0.948 46 K CB -0.093 32.174 32.500 -0.388 0.000 0.728 46 K HN 0.478 nan 8.250 nan 0.000 0.448 47 E N 0.095 120.199 120.200 -0.160 0.000 2.512 47 E HA -0.082 4.268 4.350 0.000 0.000 0.195 47 E C 1.198 177.753 176.600 -0.075 0.000 1.083 47 E CA 0.243 56.586 56.400 -0.097 0.000 0.873 47 E CB 0.389 30.047 29.700 -0.070 0.000 0.897 47 E HN 0.390 nan 8.360 nan 0.000 0.514 48 Q N -0.590 119.155 119.800 -0.092 0.000 2.511 48 Q HA 0.125 4.465 4.340 0.000 0.000 0.236 48 Q C 2.045 178.008 176.000 -0.060 0.000 0.893 48 Q CA 0.068 55.832 55.803 -0.066 0.000 0.947 48 Q CB 0.436 29.131 28.738 -0.071 0.000 1.110 48 Q HN 0.226 nan 8.270 nan 0.000 0.591 49 L N 0.275 121.451 121.223 -0.079 0.000 2.044 49 L HA -0.102 4.238 4.340 0.000 0.000 0.205 49 L C 2.263 179.101 176.870 -0.052 0.000 1.075 49 L CA 1.291 56.093 54.840 -0.064 0.000 0.747 49 L CB -0.585 41.428 42.059 -0.077 0.000 0.903 49 L HN 0.218 nan 8.230 nan 0.000 0.435 50 T N -0.013 114.504 114.554 -0.061 0.000 2.701 50 T HA -0.083 4.267 4.350 0.000 0.000 0.263 50 T C -0.427 174.253 174.700 -0.034 0.000 1.040 50 T CA 1.292 63.363 62.100 -0.047 0.000 1.147 50 T CB -1.158 67.678 68.868 -0.055 0.000 0.865 50 T HN 0.189 nan 8.240 nan 0.000 0.426 51 P HA -0.043 nan 4.420 nan 0.000 0.218 51 P C 1.668 178.957 177.300 -0.018 0.000 1.148 51 P CA 0.784 63.870 63.100 -0.023 0.000 0.822 51 P CB -0.365 31.320 31.700 -0.024 0.000 0.784 52 L N -3.423 117.788 121.223 -0.020 0.000 2.201 52 L HA -0.060 4.280 4.340 0.000 0.000 0.212 52 L C 2.063 178.927 176.870 -0.011 0.000 1.105 52 L CA 1.884 56.715 54.840 -0.015 0.000 0.775 52 L CB -1.599 40.450 42.059 -0.017 0.000 0.913 52 L HN -0.090 nan 8.230 nan 0.000 0.440 53 I N -0.526 120.036 120.570 -0.012 0.000 2.400 53 I HA -0.079 4.091 4.170 0.000 0.000 0.248 53 I C 1.999 178.114 176.117 -0.003 0.000 1.109 53 I CA 0.761 62.057 61.300 -0.007 0.000 1.425 53 I CB -0.194 37.800 38.000 -0.010 0.000 1.094 53 I HN 0.139 nan 8.210 nan 0.000 0.425 54 K N 0.980 121.376 120.400 -0.006 0.000 2.486 54 K HA -0.065 4.255 4.320 0.000 0.000 0.194 54 K C 1.746 178.347 176.600 0.001 0.000 1.033 54 K CA 0.548 56.834 56.287 -0.003 0.000 1.004 54 K CB -0.202 32.294 32.500 -0.007 0.000 0.798 54 K HN 0.103 nan 8.250 nan 0.000 0.495 55 K N 0.230 120.630 120.400 -0.000 0.000 2.362 55 K HA 0.007 4.327 4.320 0.000 0.000 0.200 55 K C 1.573 178.178 176.600 0.008 0.000 1.046 55 K CA 0.773 57.061 56.287 0.002 0.000 0.952 55 K CB 0.024 32.522 32.500 -0.003 0.000 0.753 55 K HN 0.138 nan 8.250 nan 0.000 0.466 56 A N 0.532 123.359 122.820 0.012 0.000 2.125 56 A HA -0.051 4.269 4.320 0.000 0.000 0.219 56 A C 2.103 179.705 177.584 0.030 0.000 1.156 56 A CA 1.464 53.515 52.037 0.023 0.000 0.671 56 A CB -0.752 18.263 19.000 0.027 0.000 0.794 56 A HN 0.490 nan 8.150 nan 0.000 0.459 57 G N -1.593 107.220 108.800 0.021 0.000 2.470 57 G HA2 -0.076 3.884 3.960 0.000 0.000 0.220 57 G HA3 -0.076 3.884 3.960 0.000 0.000 0.220 57 G C 1.307 176.222 174.900 0.026 0.000 1.121 57 G CA 1.592 46.705 45.100 0.022 0.000 0.766 57 G HN 0.507 nan 8.290 nan 0.000 0.553 58 T N -1.410 113.160 114.554 0.026 0.000 3.084 58 T HA 0.322 4.672 4.350 0.000 0.000 0.270 58 T C 1.411 176.133 174.700 0.037 0.000 1.008 58 T CA 0.198 62.316 62.100 0.030 0.000 0.900 58 T CB 0.251 69.132 68.868 0.020 0.000 1.084 58 T HN 0.402 nan 8.240 nan 0.000 0.538 59 E N 0.024 120.247 120.200 0.039 0.000 2.592 59 E HA 0.248 4.598 4.350 0.000 0.000 0.184 59 E C 1.617 178.263 176.600 0.077 0.000 1.056 59 E CA -0.231 56.189 56.400 0.034 0.000 1.151 59 E CB 0.155 29.863 29.700 0.013 0.000 1.435 59 E HN 0.127 nan 8.360 nan 0.000 0.496 60 L N 1.597 122.873 121.223 0.087 0.000 2.046 60 L HA -0.100 4.240 4.340 0.000 0.000 0.208 60 L C 2.521 179.480 176.870 0.149 0.000 1.077 60 L CA 1.312 56.237 54.840 0.143 0.000 0.747 60 L CB -0.928 41.199 42.059 0.113 0.000 0.896 60 L HN 0.082 nan 8.230 nan 0.000 0.432 61 V N 0.338 120.311 119.914 0.097 0.000 2.407 61 V HA -0.251 3.869 4.120 0.000 0.000 0.248 61 V C 2.254 178.396 176.094 0.080 0.000 1.055 61 V CA 1.549 63.894 62.300 0.074 0.000 1.049 61 V CB -0.739 31.111 31.823 0.045 0.000 0.662 61 V HN 0.436 nan 8.190 nan 0.000 0.455 62 N N -0.175 118.588 118.700 0.106 0.000 2.188 62 N HA -0.122 4.618 4.740 0.000 0.000 0.184 62 N C 1.626 177.294 175.510 0.263 0.000 1.018 62 N CA 1.381 54.519 53.050 0.146 0.000 0.858 62 N CB -0.481 38.104 38.487 0.163 0.000 0.989 62 N HN 0.586 nan 8.380 nan 0.000 0.426 63 F N 0.347 120.300 119.950 0.005 0.000 2.186 63 F HA -0.078 4.450 4.527 0.000 0.000 0.299 63 F C 1.415 177.053 175.800 -0.271 0.000 1.090 63 F CA 0.446 58.353 58.000 -0.155 0.000 1.307 63 F CB 0.190 39.066 39.000 -0.208 0.000 1.019 63 F HN -0.047 nan 8.300 nan 0.000 0.489 64 L N -0.351 120.838 121.223 -0.058 0.000 2.291 64 L HA -0.119 4.221 4.340 0.000 0.000 0.214 64 L C 2.574 179.472 176.870 0.047 0.000 1.120 64 L CA 1.261 56.128 54.840 0.045 0.000 0.799 64 L CB -1.007 41.126 42.059 0.123 0.000 0.925 64 L HN 0.114 nan 8.230 nan 0.000 0.446 65 S N -1.412 114.286 115.700 -0.003 0.000 2.371 65 S HA -0.166 4.304 4.470 0.000 0.000 0.224 65 S C 2.040 176.563 174.600 -0.127 0.000 1.029 65 S CA 0.945 59.093 58.200 -0.086 0.000 0.978 65 S CB -0.245 62.850 63.200 -0.175 0.000 0.833 65 S HN 0.467 nan 8.310 nan 0.000 0.466 66 Y N 0.136 120.407 120.300 -0.048 0.000 2.509 66 Y HA 0.146 4.697 4.550 0.000 0.000 0.293 66 Y C 1.794 177.684 175.900 -0.017 0.000 1.133 66 Y CA 0.671 58.745 58.100 -0.042 0.000 1.283 66 Y CB -0.282 38.150 38.460 -0.048 0.000 1.001 66 Y HN 0.326 nan 8.280 nan 0.000 0.555 67 F N -1.359 118.587 119.950 -0.006 0.000 2.234 67 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 67 F C 2.047 177.814 175.800 -0.055 0.000 1.087 67 F CA 0.408 58.346 58.000 -0.102 0.000 1.340 67 F CB -0.080 38.788 39.000 -0.220 0.000 1.031 67 F HN -0.143 nan 8.300 nan 0.000 0.500 68 V N -0.118 119.884 119.914 0.147 0.000 2.427 68 V HA -0.260 3.860 4.120 0.000 0.000 0.248 68 V C 1.790 177.918 176.094 0.057 0.000 1.051 68 V CA 1.849 64.186 62.300 0.062 0.000 1.048 68 V CB -0.576 31.258 31.823 0.018 0.000 0.666 68 V HN 0.337 nan 8.190 nan 0.000 0.456 69 E N 0.090 120.333 120.200 0.073 0.000 2.158 69 E HA 0.013 4.363 4.350 0.000 0.000 0.191 69 E C 1.175 177.833 176.600 0.097 0.000 0.982 69 E CA 0.680 57.126 56.400 0.076 0.000 0.823 69 E CB 0.031 29.788 29.700 0.094 0.000 0.766 69 E HN 0.474 nan 8.360 nan 0.000 0.468 70 L N -0.030 121.275 121.223 0.138 0.000 3.073 70 L HA 0.353 4.693 4.340 0.000 0.000 0.242 70 L C 0.843 177.783 176.870 0.116 0.000 1.317 70 L CA -0.301 54.620 54.840 0.136 0.000 1.081 70 L CB 0.852 43.016 42.059 0.176 0.000 1.456 70 L HN 0.173 nan 8.230 nan 0.000 0.525 71 G N -1.449 107.392 108.800 0.067 0.000 4.120 71 G HA2 -0.088 3.872 3.960 0.000 0.000 0.209 71 G HA3 -0.088 3.872 3.960 0.000 0.000 0.209 71 G C 0.981 175.880 174.900 -0.001 0.000 1.430 71 G CA 0.396 45.504 45.100 0.013 0.000 0.975 71 G HN 0.097 nan 8.290 nan 0.000 0.525 72 T N 1.559 116.117 114.554 0.007 0.000 2.851 72 T HA 0.007 4.357 4.350 0.000 0.000 0.262 72 T C 2.345 177.048 174.700 0.005 0.000 1.043 72 T CA 1.669 63.768 62.100 -0.001 0.000 1.140 72 T CB -0.104 68.763 68.868 -0.001 0.000 0.872 72 T HN 0.264 nan 8.240 nan 0.000 0.446 73 Q N 0.592 120.401 119.800 0.015 0.000 2.016 73 Q HA 0.001 4.341 4.340 0.000 0.000 0.200 73 Q C -1.333 174.675 176.000 0.014 0.000 0.978 73 Q CA 0.633 56.445 55.803 0.016 0.000 0.833 73 Q CB -1.394 27.358 28.738 0.024 0.000 0.895 73 Q HN 0.409 nan 8.270 nan 0.000 0.427 74 P HA -0.043 nan 4.420 nan 0.000 0.265 74 P C -0.794 176.510 177.300 0.007 0.000 1.193 74 P CA 0.672 63.781 63.100 0.015 0.000 0.765 74 P CB 1.122 32.834 31.700 0.020 0.000 0.823 75 A N 1.566 124.390 122.820 0.006 0.000 1.429 75 A HA 0.121 4.441 4.320 0.000 0.000 0.212 75 A C 0.931 178.516 177.584 0.003 0.000 1.863 75 A CA 0.395 52.433 52.037 0.002 0.000 1.494 75 A CB -0.429 18.571 19.000 0.000 0.000 1.413 75 A HN 0.464 nan 8.150 nan 0.000 0.338 76 T N 0.510 115.066 114.554 0.004 0.000 3.133 76 T HA 0.368 4.718 4.350 0.000 0.000 0.329 76 T C 0.311 175.014 174.700 0.006 0.000 1.248 76 T CA -0.423 61.679 62.100 0.004 0.000 0.933 76 T CB -0.012 68.859 68.868 0.004 0.000 1.943 76 T HN 0.321 nan 8.240 nan 0.000 0.572 77 Q N 0.000 119.803 119.800 0.006 0.000 2.315 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 77 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 77 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 77 Q HN 0.000 nan 8.270 nan 0.000 0.481