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_B 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 0.000 176.601 176.600 0.001 0.000 0.000 4 E CA 0.000 56.400 56.400 0.000 0.000 0.000 4 E CB 0.000 29.700 29.700 0.000 0.000 0.000 5 P HA 0.160 nan 4.420 nan 0.000 0.261 5 P C 0.067 177.368 177.300 0.002 0.000 1.268 5 P CA 0.190 63.291 63.100 0.002 0.000 0.833 5 P CB 0.277 31.977 31.700 0.001 0.000 1.231 6 C N -0.351 118.950 119.300 0.001 0.000 3.355 6 C HA 0.493 4.953 4.460 0.000 0.000 0.287 6 C C 0.250 175.241 174.990 0.001 0.000 1.036 6 C CA -0.131 58.888 59.018 0.001 0.000 1.246 6 C CB -0.710 27.029 27.740 -0.001 0.000 1.754 6 C HN 0.132 nan 8.230 nan 0.000 0.592 7 V N 2.657 122.574 119.914 0.004 0.000 3.320 7 V HA 0.134 4.255 4.120 0.000 0.000 0.212 7 V C 1.524 177.627 176.094 0.014 0.000 1.635 7 V CA 0.921 63.225 62.300 0.006 0.000 1.018 7 V CB -0.139 31.687 31.823 0.004 0.000 1.035 7 V HN 0.534 nan 8.190 nan 0.000 0.480 8 E N 1.620 121.827 120.200 0.012 0.000 2.110 8 E HA -0.140 4.210 4.350 0.000 0.000 0.193 8 E C 2.213 178.828 176.600 0.025 0.000 0.988 8 E CA 1.824 58.233 56.400 0.015 0.000 0.804 8 E CB -0.413 29.293 29.700 0.009 0.000 0.745 8 E HN 0.853 nan 8.360 nan 0.000 0.458 9 S N 0.983 116.697 115.700 0.024 0.000 2.382 9 S HA -0.082 4.388 4.470 0.000 0.000 0.228 9 S C 2.229 176.858 174.600 0.047 0.000 1.027 9 S CA 0.723 58.942 58.200 0.032 0.000 0.991 9 S CB -0.586 62.628 63.200 0.024 0.000 0.823 9 S HN 0.167 nan 8.310 nan 0.000 0.469 10 L N 1.100 122.348 121.223 0.042 0.000 2.141 10 L HA -0.010 4.330 4.340 0.000 0.000 0.209 10 L C 2.610 179.543 176.870 0.106 0.000 1.094 10 L CA 0.666 55.537 54.840 0.052 0.000 0.763 10 L CB -0.666 41.402 42.059 0.015 0.000 0.908 10 L HN 0.241 nan 8.230 nan 0.000 0.437 11 V N -0.255 119.717 119.914 0.097 0.000 2.358 11 V HA -0.243 3.877 4.120 0.000 0.000 0.246 11 V C 2.683 178.869 176.094 0.153 0.000 1.047 11 V CA 1.975 64.352 62.300 0.128 0.000 1.035 11 V CB -0.624 31.237 31.823 0.064 0.000 0.658 11 V HN 0.610 nan 8.190 nan 0.000 0.452 12 S N 0.066 115.834 115.700 0.113 0.000 2.368 12 S HA -0.259 4.211 4.470 0.000 0.000 0.224 12 S C 1.928 176.632 174.600 0.174 0.000 1.029 12 S CA 1.368 59.644 58.200 0.127 0.000 0.988 12 S CB -0.505 62.742 63.200 0.079 0.000 0.838 12 S HN 0.666 nan 8.310 nan 0.000 0.462 13 Q N -0.269 119.621 119.800 0.149 0.000 2.119 13 Q HA -0.044 4.296 4.340 0.000 0.000 0.201 13 Q C 1.941 178.066 176.000 0.208 0.000 0.972 13 Q CA 1.540 57.430 55.803 0.145 0.000 0.847 13 Q CB -0.340 28.462 28.738 0.106 0.000 0.903 13 Q HN 0.819 nan 8.270 nan 0.000 0.433 14 Y N -0.242 120.107 120.300 0.081 0.000 2.242 14 Y HA -0.254 4.296 4.550 0.000 0.000 0.291 14 Y C 1.999 177.962 175.900 0.106 0.000 1.137 14 Y CA 0.557 58.701 58.100 0.073 0.000 1.181 14 Y CB 0.071 38.570 38.460 0.066 0.000 0.989 14 Y HN 0.098 nan 8.280 nan 0.000 0.527 15 F N 1.567 121.493 119.950 -0.040 0.000 2.216 15 F HA -0.241 4.286 4.527 0.000 0.000 0.300 15 F C 2.148 177.898 175.800 -0.083 0.000 1.085 15 F CA 1.749 59.672 58.000 -0.127 0.000 1.326 15 F CB -0.453 38.514 39.000 -0.054 0.000 1.027 15 F HN 0.141 nan 8.300 nan 0.000 0.497 16 Q N -0.744 119.032 119.800 -0.041 0.000 2.084 16 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 16 Q C 2.078 178.000 176.000 -0.131 0.000 0.978 16 Q CA 2.174 57.916 55.803 -0.102 0.000 0.844 16 Q CB -0.579 28.171 28.738 0.020 0.000 0.898 16 Q HN 0.331 nan 8.270 nan 0.000 0.426 17 T N 0.677 115.196 114.554 -0.057 0.000 2.788 17 T HA -0.106 4.244 4.350 0.000 0.000 0.268 17 T C 2.037 176.682 174.700 -0.092 0.000 1.044 17 T CA 1.136 63.225 62.100 -0.018 0.000 1.139 17 T CB -0.192 68.737 68.868 0.101 0.000 0.867 17 T HN 0.046 nan 8.240 nan 0.000 0.454 18 V N 1.747 121.507 119.914 -0.256 0.000 2.343 18 V HA -0.186 3.934 4.120 0.000 0.000 0.247 18 V C 2.766 178.733 176.094 -0.212 0.000 1.051 18 V CA 2.038 64.165 62.300 -0.289 0.000 1.036 18 V CB -1.135 30.426 31.823 -0.436 0.000 0.654 18 V HN 0.527 nan 8.190 nan 0.000 0.451 19 T N -0.678 113.678 114.554 -0.330 0.000 2.857 19 T HA -0.149 4.201 4.350 0.000 0.000 0.266 19 T C 1.618 176.250 174.700 -0.114 0.000 1.048 19 T CA 1.388 63.335 62.100 -0.255 0.000 1.139 19 T CB -0.324 68.340 68.868 -0.339 0.000 0.874 19 T HN 0.479 nan 8.240 nan 0.000 0.455 20 D N 0.309 120.662 120.400 -0.079 0.000 2.144 20 D HA -0.076 4.564 4.640 0.000 0.000 0.199 20 D C 1.700 178.006 176.300 0.010 0.000 0.984 20 D CA 0.901 54.885 54.000 -0.027 0.000 0.834 20 D CB -0.327 40.469 40.800 -0.006 0.000 0.955 20 D HN 0.425 nan 8.370 nan 0.000 0.465 21 Y N 1.648 121.900 120.300 -0.079 0.000 2.224 21 Y HA -0.098 4.452 4.550 -0.000 0.000 0.289 21 Y C 2.346 178.213 175.900 -0.056 0.000 1.146 21 Y CA 1.874 59.940 58.100 -0.056 0.000 1.182 21 Y CB -0.393 38.034 38.460 -0.055 0.000 0.983 21 Y HN -0.052 nan 8.280 nan 0.000 0.524 22 G N -0.161 108.641 108.800 0.003 0.000 2.443 22 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 22 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 22 G C 1.609 176.442 174.900 -0.112 0.000 1.131 22 G CA 0.739 45.801 45.100 -0.063 0.000 0.775 22 G HN 0.387 nan 8.290 nan 0.000 0.547 23 K N 0.490 120.830 120.400 -0.099 0.000 2.103 23 K HA -0.008 4.312 4.320 0.000 0.000 0.204 23 K C 1.940 178.472 176.600 -0.113 0.000 1.052 23 K CA 1.095 57.330 56.287 -0.088 0.000 0.945 23 K CB -0.024 32.437 32.500 -0.064 0.000 0.722 23 K HN 0.187 nan 8.250 nan 0.000 0.443 24 D N 1.134 121.435 120.400 -0.165 0.000 2.144 24 D HA -0.133 4.507 4.640 0.000 0.000 0.199 24 D C 1.905 178.088 176.300 -0.195 0.000 0.984 24 D CA 1.114 55.005 54.000 -0.182 0.000 0.834 24 D CB 0.066 40.721 40.800 -0.242 0.000 0.955 24 D HN 0.184 nan 8.370 nan 0.000 0.465 25 L N 0.316 121.388 121.223 -0.253 0.000 2.270 25 L HA 0.033 4.373 4.340 0.000 0.000 0.210 25 L C 2.569 179.371 176.870 -0.114 0.000 1.104 25 L CA 0.208 54.931 54.840 -0.194 0.000 0.804 25 L CB -0.258 41.667 42.059 -0.223 0.000 0.937 25 L HN -0.013 nan 8.230 nan 0.000 0.450 26 M N 0.226 119.765 119.600 -0.102 0.000 2.213 26 M HA -0.210 4.270 4.480 0.000 0.000 0.263 26 M C 1.918 178.185 176.300 -0.055 0.000 1.062 26 M CA 1.713 56.974 55.300 -0.066 0.000 1.105 26 M CB 0.019 32.584 32.600 -0.058 0.000 1.385 26 M HN 0.224 nan 8.290 nan 0.000 0.417 27 E N 0.147 120.309 120.200 -0.063 0.000 2.150 27 E HA -0.179 4.171 4.350 0.000 0.000 0.193 27 E C 1.416 177.990 176.600 -0.044 0.000 0.985 27 E CA 1.039 57.409 56.400 -0.049 0.000 0.814 27 E CB -0.013 29.656 29.700 -0.052 0.000 0.752 27 E HN 0.561 nan 8.360 nan 0.000 0.466 28 K N 0.427 120.796 120.400 -0.052 0.000 2.487 28 K HA 0.036 4.356 4.320 0.000 0.000 0.192 28 K C 1.490 178.070 176.600 -0.034 0.000 1.027 28 K CA 0.112 56.373 56.287 -0.042 0.000 1.054 28 K CB 0.652 33.122 32.500 -0.050 0.000 0.824 28 K HN -0.013 nan 8.250 nan 0.000 0.510 29 V N 0.714 120.608 119.914 -0.034 0.000 2.581 29 V HA -0.067 4.053 4.120 0.000 0.000 0.240 29 V C 1.680 177.762 176.094 -0.019 0.000 1.054 29 V CA 1.069 63.354 62.300 -0.026 0.000 1.076 29 V CB -0.012 31.795 31.823 -0.027 0.000 0.748 29 V HN 0.155 nan 8.190 nan 0.000 0.474 30 K N 1.172 121.560 120.400 -0.020 0.000 2.305 30 K HA -0.027 4.293 4.320 0.000 0.000 0.199 30 K C 2.319 178.912 176.600 -0.012 0.000 1.047 30 K CA 1.275 57.553 56.287 -0.015 0.000 0.976 30 K CB -0.106 32.384 32.500 -0.016 0.000 0.765 30 K HN 0.586 nan 8.250 nan 0.000 0.474 31 S N 1.683 117.374 115.700 -0.016 0.000 2.371 31 S HA -0.027 4.443 4.470 0.000 0.000 0.224 31 S C -0.674 173.921 174.600 -0.009 0.000 1.029 31 S CA 0.518 58.710 58.200 -0.013 0.000 0.978 31 S CB -1.278 61.911 63.200 -0.018 0.000 0.833 31 S HN 0.093 nan 8.310 nan 0.000 0.466 32 P HA -0.024 nan 4.420 nan 0.000 0.226 32 P C 0.749 178.049 177.300 -0.000 0.000 1.153 32 P CA 0.970 64.067 63.100 -0.005 0.000 0.777 32 P CB -0.178 31.518 31.700 -0.007 0.000 0.794 33 E N -0.232 119.968 120.200 -0.001 0.000 2.478 33 E HA -0.024 4.326 4.350 0.000 0.000 0.198 33 E C 0.916 177.521 176.600 0.007 0.000 1.046 33 E CA 0.599 57.001 56.400 0.003 0.000 0.870 33 E CB -0.160 29.540 29.700 0.000 0.000 0.818 33 E HN 0.334 nan 8.360 nan 0.000 0.527 34 L N -2.998 118.230 121.223 0.007 0.000 3.664 34 L HA 0.247 4.587 4.340 0.000 0.000 0.341 34 L C 0.184 177.061 176.870 0.011 0.000 1.247 34 L CA -0.316 54.531 54.840 0.013 0.000 1.133 34 L CB -0.384 41.681 42.059 0.010 0.000 1.498 34 L HN -0.203 nan 8.230 nan 0.000 0.628 35 Q N 1.675 121.478 119.800 0.006 0.000 2.421 35 Q HA 0.534 4.874 4.340 0.000 0.000 0.255 35 Q C 0.578 176.580 176.000 0.003 0.000 1.013 35 Q CA 0.465 56.268 55.803 -0.000 0.000 0.895 35 Q CB 1.418 30.154 28.738 -0.004 0.000 1.271 35 Q HN 0.486 nan 8.270 nan 0.000 0.460 36 A N 3.703 126.516 122.820 -0.012 0.000 3.074 36 A HA 0.027 4.347 4.320 0.000 0.000 0.251 36 A C 0.930 178.503 177.584 -0.019 0.000 1.695 36 A CA 0.023 52.044 52.037 -0.028 0.000 1.343 36 A CB -0.474 18.484 19.000 -0.070 0.000 1.078 36 A HN 0.999 nan 8.150 nan 0.000 0.644 37 E N 0.585 120.787 120.200 0.003 0.000 2.072 37 E HA -0.107 4.243 4.350 0.000 0.000 0.191 37 E C 1.590 178.206 176.600 0.026 0.000 0.985 37 E CA 1.350 57.756 56.400 0.011 0.000 0.801 37 E CB 0.035 29.741 29.700 0.010 0.000 0.750 37 E HN 0.637 nan 8.360 nan 0.000 0.452 38 A N -0.122 122.722 122.820 0.039 0.000 2.287 38 A HA 0.159 4.479 4.320 0.000 0.000 0.214 38 A C 1.633 179.283 177.584 0.110 0.000 1.228 38 A CA -0.183 51.897 52.037 0.072 0.000 0.939 38 A CB 0.229 19.269 19.000 0.066 0.000 0.992 38 A HN 0.021 nan 8.150 nan 0.000 0.502 39 K N 1.008 121.436 120.400 0.046 0.000 2.155 39 K HA -0.091 4.229 4.320 0.000 0.000 0.203 39 K C 2.112 178.343 176.600 -0.614 0.000 1.052 39 K CA 1.539 57.768 56.287 -0.097 0.000 0.948 39 K CB -0.116 32.392 32.500 0.013 0.000 0.728 39 K HN 0.570 nan 8.250 nan 0.000 0.448 40 S N 0.046 115.575 115.700 -0.286 0.000 2.428 40 S HA -0.155 4.315 4.470 0.000 0.000 0.230 40 S C 1.935 176.390 174.600 -0.242 0.000 1.014 40 S CA 0.480 58.511 58.200 -0.280 0.000 0.957 40 S CB -0.448 62.676 63.200 -0.127 0.000 0.784 40 S HN 0.323 nan 8.310 nan 0.000 0.499 41 Y N 2.528 122.699 120.300 -0.214 0.000 2.200 41 Y HA -0.029 4.521 4.550 0.000 0.000 0.290 41 Y C 1.949 177.821 175.900 -0.046 0.000 1.137 41 Y CA 1.686 59.731 58.100 -0.092 0.000 1.163 41 Y CB -0.457 37.997 38.460 -0.009 0.000 0.988 41 Y HN 0.455 nan 8.280 nan 0.000 0.518 42 F N -0.976 119.069 119.950 0.158 0.000 2.604 42 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 42 F C 1.568 177.377 175.800 0.014 0.000 1.131 42 F CA 0.833 58.885 58.000 0.088 0.000 1.457 42 F CB -0.550 38.497 39.000 0.079 0.000 1.095 42 F HN -0.020 nan 8.300 nan 0.000 0.574 43 E N 1.112 121.131 120.200 -0.302 0.000 2.190 43 E HA -0.053 4.297 4.350 0.000 0.000 0.191 43 E C 1.831 178.350 176.600 -0.134 0.000 0.978 43 E CA 0.527 56.810 56.400 -0.193 0.000 0.839 43 E CB -0.045 29.457 29.700 -0.330 0.000 0.787 43 E HN 0.473 nan 8.360 nan 0.000 0.473 44 K N 0.871 121.146 120.400 -0.209 0.000 2.217 44 K HA -0.066 4.254 4.320 0.000 0.000 0.202 44 K C 2.370 178.847 176.600 -0.205 0.000 1.051 44 K CA 1.273 57.416 56.287 -0.239 0.000 0.952 44 K CB 0.011 32.276 32.500 -0.392 0.000 0.736 44 K HN 0.041 nan 8.250 nan 0.000 0.453 45 S N 1.444 117.049 115.700 -0.158 0.000 2.399 45 S HA -0.133 4.337 4.470 0.000 0.000 0.231 45 S C 1.722 176.309 174.600 -0.022 0.000 1.022 45 S CA 0.954 59.114 58.200 -0.067 0.000 0.983 45 S CB -0.115 63.113 63.200 0.047 0.000 0.803 45 S HN 0.228 nan 8.310 nan 0.000 0.480 46 K N 1.177 121.575 120.400 -0.004 0.000 2.155 46 K HA 0.062 4.382 4.320 0.000 0.000 0.203 46 K C 1.687 178.275 176.600 -0.020 0.000 1.052 46 K CA 1.167 57.458 56.287 0.007 0.000 0.948 46 K CB -0.109 32.410 32.500 0.031 0.000 0.728 46 K HN 0.540 nan 8.250 nan 0.000 0.448 47 E N 0.612 120.783 120.200 -0.048 0.000 2.494 47 E HA -0.069 4.282 4.350 0.000 0.000 0.193 47 E C 1.190 177.757 176.600 -0.056 0.000 1.074 47 E CA 0.299 56.666 56.400 -0.055 0.000 0.867 47 E CB 0.296 29.951 29.700 -0.075 0.000 0.924 47 E HN 0.336 nan 8.360 nan 0.000 0.502 48 Q N -0.632 119.138 119.800 -0.051 0.000 2.580 48 Q HA 0.145 4.485 4.340 0.000 0.000 0.239 48 Q C 2.043 178.030 176.000 -0.023 0.000 0.873 48 Q CA -0.020 55.757 55.803 -0.043 0.000 0.951 48 Q CB 0.404 29.110 28.738 -0.054 0.000 1.172 48 Q HN 0.195 nan 8.270 nan 0.000 0.616 49 L N 0.455 121.670 121.223 -0.014 0.000 2.044 49 L HA -0.100 4.240 4.340 0.000 0.000 0.205 49 L C 2.265 179.133 176.870 -0.004 0.000 1.075 49 L CA 1.322 56.160 54.840 -0.003 0.000 0.747 49 L CB -0.535 41.527 42.059 0.006 0.000 0.903 49 L HN 0.242 nan 8.230 nan 0.000 0.435 50 T N -0.007 114.543 114.554 -0.006 0.000 2.674 50 T HA -0.092 4.258 4.350 0.000 0.000 0.265 50 T C -0.457 174.237 174.700 -0.011 0.000 1.039 50 T CA 1.349 63.445 62.100 -0.006 0.000 1.150 50 T CB -1.107 67.757 68.868 -0.006 0.000 0.864 50 T HN 0.197 nan 8.240 nan 0.000 0.427 51 P HA -0.035 nan 4.420 nan 0.000 0.218 51 P C 1.628 178.918 177.300 -0.017 0.000 1.148 51 P CA 0.788 63.877 63.100 -0.019 0.000 0.822 51 P CB -0.334 31.351 31.700 -0.024 0.000 0.784 52 L N -4.093 117.122 121.223 -0.013 0.000 2.217 52 L HA -0.038 4.302 4.340 0.000 0.000 0.211 52 L C 1.949 178.815 176.870 -0.007 0.000 1.107 52 L CA 1.888 56.722 54.840 -0.010 0.000 0.783 52 L CB -1.524 40.532 42.059 -0.006 0.000 0.919 52 L HN -0.131 nan 8.230 nan 0.000 0.442 53 I N 0.072 120.638 120.570 -0.006 0.000 2.333 53 I HA -0.073 4.097 4.170 0.000 0.000 0.246 53 I C 2.074 178.186 176.117 -0.008 0.000 1.106 53 I CA 0.985 62.283 61.300 -0.003 0.000 1.411 53 I CB -0.780 37.220 38.000 -0.001 0.000 1.082 53 I HN 0.288 nan 8.210 nan 0.000 0.420 54 K N 0.870 121.263 120.400 -0.012 0.000 2.486 54 K HA -0.055 4.265 4.320 0.000 0.000 0.194 54 K C 1.818 178.404 176.600 -0.024 0.000 1.033 54 K CA 0.376 56.654 56.287 -0.016 0.000 1.004 54 K CB -0.239 32.252 32.500 -0.015 0.000 0.798 54 K HN 0.144 nan 8.250 nan 0.000 0.495 55 K N 0.317 120.703 120.400 -0.025 0.000 2.211 55 K HA -0.016 4.304 4.320 0.000 0.000 0.203 55 K C 1.662 178.234 176.600 -0.047 0.000 1.050 55 K CA 0.981 57.248 56.287 -0.034 0.000 0.945 55 K CB 0.003 32.487 32.500 -0.026 0.000 0.732 55 K HN 0.137 nan 8.250 nan 0.000 0.451 56 A N 0.491 123.291 122.820 -0.034 0.000 2.121 56 A HA -0.027 4.293 4.320 0.000 0.000 0.218 56 A C 2.105 179.656 177.584 -0.055 0.000 1.154 56 A CA 1.422 53.437 52.037 -0.036 0.000 0.679 56 A CB -0.694 18.301 19.000 -0.008 0.000 0.795 56 A HN 0.502 nan 8.150 nan 0.000 0.458 57 G N -1.523 107.248 108.800 -0.048 0.000 2.443 57 G HA2 -0.100 3.860 3.960 0.000 0.000 0.219 57 G HA3 -0.100 3.860 3.960 0.000 0.000 0.219 57 G C 1.425 176.281 174.900 -0.073 0.000 1.131 57 G CA 1.562 46.634 45.100 -0.047 0.000 0.775 57 G HN 0.479 nan 8.290 nan 0.000 0.547 58 T N -1.024 113.470 114.554 -0.099 0.000 3.069 58 T HA 0.281 4.631 4.350 0.000 0.000 0.252 58 T C 1.641 176.192 174.700 -0.249 0.000 1.053 58 T CA 0.455 62.475 62.100 -0.134 0.000 0.964 58 T CB 0.177 68.984 68.868 -0.103 0.000 1.005 58 T HN 0.436 nan 8.240 nan 0.000 0.532 59 E N 0.091 120.121 120.200 -0.282 0.000 2.329 59 E HA 0.270 4.620 4.350 0.000 0.000 0.189 59 E C 1.938 178.178 176.600 -0.601 0.000 0.997 59 E CA -0.002 56.077 56.400 -0.536 0.000 1.062 59 E CB 0.041 29.583 29.700 -0.263 0.000 1.260 59 E HN 0.248 nan 8.360 nan 0.000 0.490 60 L N 1.514 122.634 121.223 -0.171 0.000 2.012 60 L HA -0.179 4.161 4.340 0.000 0.000 0.210 60 L C 2.549 179.436 176.870 0.027 0.000 1.073 60 L CA 0.924 55.783 54.840 0.031 0.000 0.748 60 L CB -0.578 41.513 42.059 0.054 0.000 0.891 60 L HN 0.055 nan 8.230 nan 0.000 0.431 61 V N 0.107 120.002 119.914 -0.031 0.000 2.343 61 V HA -0.258 3.862 4.120 0.000 0.000 0.247 61 V C 2.068 178.174 176.094 0.019 0.000 1.051 61 V CA 2.048 64.350 62.300 0.003 0.000 1.036 61 V CB -0.797 31.016 31.823 -0.016 0.000 0.654 61 V HN 0.473 nan 8.190 nan 0.000 0.451 62 N N -0.073 118.577 118.700 -0.082 0.000 2.244 62 N HA -0.034 4.706 4.740 0.000 0.000 0.183 62 N C 1.614 177.227 175.510 0.172 0.000 1.016 62 N CA 1.268 54.288 53.050 -0.049 0.000 0.866 62 N CB -0.387 37.965 38.487 -0.224 0.000 0.980 62 N HN 0.538 nan 8.380 nan 0.000 0.430 63 F N 0.046 120.102 119.950 0.178 0.000 2.367 63 F HA 0.084 4.612 4.527 0.000 0.000 0.298 63 F C 1.666 177.672 175.800 0.343 0.000 1.094 63 F CA 0.192 58.390 58.000 0.330 0.000 1.409 63 F CB 0.116 39.211 39.000 0.158 0.000 1.064 63 F HN 0.003 nan 8.300 nan 0.000 0.528 64 L N -1.548 119.889 121.223 0.356 0.000 2.249 64 L HA -0.090 4.250 4.340 0.000 0.000 0.207 64 L C 2.525 179.529 176.870 0.224 0.000 1.090 64 L CA 0.529 55.511 54.840 0.238 0.000 0.802 64 L CB -0.458 41.692 42.059 0.151 0.000 0.947 64 L HN 0.026 nan 8.230 nan 0.000 0.453 65 S N -0.101 115.728 115.700 0.215 0.000 2.371 65 S HA -0.211 4.259 4.470 0.000 0.000 0.224 65 S C 2.108 176.820 174.600 0.186 0.000 1.029 65 S CA 1.169 59.466 58.200 0.162 0.000 0.978 65 S CB -0.232 63.044 63.200 0.127 0.000 0.833 65 S HN 0.565 nan 8.310 nan 0.000 0.466 66 Y N -0.168 120.227 120.300 0.158 0.000 2.439 66 Y HA 0.121 4.671 4.550 0.000 0.000 0.292 66 Y C 1.766 177.779 175.900 0.189 0.000 1.130 66 Y CA 0.985 59.177 58.100 0.154 0.000 1.254 66 Y CB -0.667 37.899 38.460 0.178 0.000 1.000 66 Y HN 0.350 nan 8.280 nan 0.000 0.554 67 F N 0.307 119.893 119.950 -0.607 0.000 2.407 67 F HA -0.065 4.462 4.527 0.000 0.000 0.299 67 F C 1.781 177.423 175.800 -0.265 0.000 1.097 67 F CA 0.741 58.374 58.000 -0.611 0.000 1.422 67 F CB 0.086 38.855 39.000 -0.385 0.000 1.067 67 F HN -0.021 nan 8.300 nan 0.000 0.539 68 V N 0.250 120.075 119.914 -0.149 0.000 2.759 68 V HA -0.237 3.883 4.120 0.000 0.000 0.256 68 V C 1.784 177.766 176.094 -0.187 0.000 1.080 68 V CA 1.980 64.183 62.300 -0.161 0.000 1.101 68 V CB -0.592 31.207 31.823 -0.041 0.000 0.698 68 V HN 0.383 nan 8.190 nan 0.000 0.477 69 E N 0.827 120.931 120.200 -0.160 0.000 2.057 69 E HA -0.007 4.343 4.350 0.000 0.000 0.190 69 E C 1.299 177.804 176.600 -0.159 0.000 0.969 69 E CA 0.910 57.244 56.400 -0.111 0.000 0.812 69 E CB -0.039 29.649 29.700 -0.021 0.000 0.777 69 E HN 0.626 nan 8.360 nan 0.000 0.455 70 L N -2.604 118.489 121.223 -0.216 0.000 3.062 70 L HA 0.581 4.921 4.340 0.000 0.000 0.255 70 L C 0.811 177.467 176.870 -0.358 0.000 1.274 70 L CA -0.020 54.702 54.840 -0.196 0.000 1.047 70 L CB 1.045 43.075 42.059 -0.048 0.000 1.402 70 L HN 0.054 nan 8.230 nan 0.000 0.550 71 G N -1.002 107.373 108.800 -0.709 0.000 2.501 71 G HA2 0.044 4.004 3.960 0.000 0.000 0.211 71 G HA3 0.044 4.004 3.960 0.000 0.000 0.211 71 G C 0.925 175.274 174.900 -0.919 0.000 1.409 71 G CA 0.710 45.038 45.100 -1.286 0.000 0.531 71 G HN 0.196 nan 8.290 nan 0.000 1.086 72 T N 1.233 115.337 114.554 -0.752 0.000 2.937 72 T HA 0.031 4.381 4.350 0.000 0.000 0.260 72 T C 2.311 176.871 174.700 -0.234 0.000 1.051 72 T CA 1.159 63.030 62.100 -0.382 0.000 1.141 72 T CB 0.042 68.751 68.868 -0.265 0.000 0.879 72 T HN 0.214 nan 8.240 nan 0.000 0.459 73 Q N 0.482 120.147 119.800 -0.225 0.000 2.137 73 Q HA 0.019 4.359 4.340 0.000 0.000 0.198 73 Q C -0.529 175.401 176.000 -0.117 0.000 0.960 73 Q CA 0.840 56.559 55.803 -0.141 0.000 0.847 73 Q CB -0.741 27.928 28.738 -0.115 0.000 0.915 73 Q HN 0.443 nan 8.270 nan 0.000 0.448 74 P HA -0.059 nan 4.420 nan 0.000 0.226 74 P C 0.091 177.344 177.300 -0.077 0.000 1.153 74 P CA 1.138 64.182 63.100 -0.093 0.000 0.777 74 P CB 0.132 31.774 31.700 -0.096 0.000 0.794 75 A N -0.527 122.235 122.820 -0.097 0.000 2.734 75 A HA 0.362 4.682 4.320 0.000 0.000 0.279 75 A C 0.299 177.850 177.584 -0.056 0.000 1.386 75 A CA 0.070 52.067 52.037 -0.067 0.000 0.987 75 A CB -0.772 18.185 19.000 -0.070 0.000 1.041 75 A HN 0.171 nan 8.150 nan 0.000 0.569 76 T N -0.824 113.698 114.554 -0.053 0.000 4.266 76 T HA 0.189 4.539 4.350 0.000 0.000 0.368 76 T C -1.004 173.674 174.700 -0.037 0.000 0.992 76 T CA -0.477 61.598 62.100 -0.042 0.000 1.044 76 T CB 0.554 69.394 68.868 -0.046 0.000 1.150 76 T HN 0.333 nan 8.240 nan 0.000 0.470 77 Q N 0.000 119.783 119.800 -0.028 0.000 0.000 77 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 77 Q CA 0.000 55.789 55.803 -0.023 0.000 0.000 77 Q CB 0.000 28.727 28.738 -0.018 0.000 0.000 77 Q HN 0.000 nan 8.270 nan 0.000 0.000