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 3eo6_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXAPDQQVPA TALGKSSRIS LDGRRSERSV ILADGSXHSL TLLHPGVYTL DATA SEQUENCE SSEVAETIRV LSGXAYYHAE GANDVQELHA GDSXVIPANQ SYRLEVXEPL DATA SEQUENCE DYLLSS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 P HA -0.134 nan 4.420 nan 0.000 0.216 3 P C 0.654 177.951 177.300 -0.005 0.000 1.150 3 P CA 1.917 65.014 63.100 -0.004 0.000 0.843 3 P CB 0.247 31.945 31.700 -0.004 0.000 0.787 4 D N -1.644 118.753 120.400 -0.004 0.000 2.363 4 D HA -0.065 4.576 4.640 0.001 0.000 0.226 4 D C 1.499 177.797 176.300 -0.004 0.000 1.020 4 D CA 0.611 54.608 54.000 -0.004 0.000 0.892 4 D CB -0.224 40.573 40.800 -0.004 0.000 0.900 4 D HN 0.199 nan 8.370 nan 0.000 0.531 5 Q N -0.648 119.150 119.800 -0.003 0.000 2.282 5 Q HA 0.113 4.453 4.340 0.001 0.000 0.206 5 Q C 0.359 176.357 176.000 -0.004 0.000 0.878 5 Q CA 0.016 55.818 55.803 -0.003 0.000 0.944 5 Q CB 0.631 29.367 28.738 -0.003 0.000 1.100 5 Q HN 0.419 nan 8.270 nan 0.000 0.509 6 Q N -1.213 118.584 119.800 -0.005 0.000 2.544 6 Q HA 0.653 4.993 4.340 0.001 0.000 0.291 6 Q C -1.185 174.810 176.000 -0.008 0.000 1.068 6 Q CA -0.930 54.869 55.803 -0.006 0.000 0.785 6 Q CB 1.967 30.702 28.738 -0.005 0.000 1.481 6 Q HN -0.114 nan 8.270 nan 0.000 0.430 7 V N 1.408 121.316 119.914 -0.009 0.000 2.638 7 V HA 0.431 4.551 4.120 0.001 0.000 0.306 7 V C -2.434 173.655 176.094 -0.008 0.000 1.052 7 V CA -1.911 60.382 62.300 -0.012 0.000 0.885 7 V CB 1.969 33.781 31.823 -0.019 0.000 0.999 7 V HN 0.731 nan 8.190 nan 0.000 0.424 8 P HA 0.461 nan 4.420 nan 0.000 0.267 8 P C -0.855 176.446 177.300 0.002 0.000 1.209 8 P CA 0.243 63.341 63.100 -0.002 0.000 0.763 8 P CB 0.726 32.425 31.700 -0.002 0.000 0.816 9 A N 2.076 124.899 122.820 0.005 0.000 2.517 9 A HA 0.522 4.843 4.320 0.001 0.000 0.297 9 A C 0.723 178.313 177.584 0.010 0.000 1.050 9 A CA -0.258 51.786 52.037 0.011 0.000 0.694 9 A CB 0.912 19.919 19.000 0.011 0.000 1.277 9 A HN 0.483 nan 8.150 nan 0.000 0.400 10 T N -1.467 113.095 114.554 0.013 0.000 3.037 10 T HA 0.568 4.918 4.350 0.001 0.000 0.251 10 T C 0.564 175.268 174.700 0.007 0.000 1.079 10 T CA 0.876 62.981 62.100 0.009 0.000 1.067 10 T CB 0.140 69.014 68.868 0.009 0.000 0.948 10 T HN 2.062 nan 8.240 nan 0.000 0.496 11 A N 0.998 123.823 122.820 0.009 0.000 2.488 11 A HA 0.692 5.013 4.320 0.001 0.000 0.295 11 A C -1.345 176.243 177.584 0.006 0.000 1.045 11 A CA -0.907 51.134 52.037 0.005 0.000 0.703 11 A CB 1.086 20.088 19.000 0.003 0.000 1.271 11 A HN 0.364 nan 8.150 nan 0.000 0.400 12 L N 2.314 123.538 121.223 0.002 0.000 2.296 12 L HA 0.615 4.955 4.340 0.001 0.000 0.286 12 L C 1.073 177.941 176.870 -0.003 0.000 1.023 12 L CA -0.705 54.135 54.840 -0.000 0.000 0.812 12 L CB 1.846 43.904 42.059 -0.002 0.000 1.223 12 L HN 0.883 nan 8.230 nan 0.000 0.421 13 G N 1.710 110.507 108.800 -0.005 0.000 2.441 13 G HA2 0.120 4.081 3.960 0.001 0.000 0.243 13 G HA3 0.120 4.081 3.960 0.001 0.000 0.243 13 G C 0.550 175.446 174.900 -0.007 0.000 1.281 13 G CA -0.370 44.726 45.100 -0.007 0.000 0.854 13 G HN 0.772 nan 8.290 nan 0.000 0.560 14 K N 0.523 120.919 120.400 -0.006 0.000 2.025 14 K HA -0.043 4.277 4.320 0.001 0.000 0.207 14 K C 1.731 178.328 176.600 -0.006 0.000 1.049 14 K CA 1.343 57.626 56.287 -0.005 0.000 0.933 14 K CB -0.073 32.424 32.500 -0.004 0.000 0.714 14 K HN 0.580 nan 8.250 nan 0.000 0.438 15 S N 0.259 115.954 115.700 -0.007 0.000 2.578 15 S HA 0.365 4.836 4.470 0.001 0.000 0.283 15 S C -0.214 174.380 174.600 -0.010 0.000 1.195 15 S CA -1.000 57.196 58.200 -0.007 0.000 1.050 15 S CB 2.040 65.236 63.200 -0.007 0.000 1.012 15 S HN -0.055 nan 8.310 nan 0.000 0.511 16 S N 1.552 117.247 115.700 -0.009 0.000 2.541 16 S HA 0.485 4.955 4.470 0.001 0.000 0.283 16 S C -0.145 174.447 174.600 -0.013 0.000 1.196 16 S CA -0.848 57.344 58.200 -0.013 0.000 1.062 16 S CB 0.607 63.801 63.200 -0.010 0.000 1.009 16 S HN 0.666 nan 8.310 nan 0.000 0.502 17 R N 1.878 122.367 120.500 -0.017 0.000 2.295 17 R HA 0.570 4.911 4.340 0.001 0.000 0.324 17 R C -0.788 175.499 176.300 -0.021 0.000 0.968 17 R CA -0.211 55.880 56.100 -0.016 0.000 0.837 17 R CB 0.843 31.133 30.300 -0.016 0.000 1.133 17 R HN 0.538 nan 8.270 nan 0.000 0.450 18 I N 1.586 122.145 120.570 -0.019 0.000 2.603 18 I HA 0.480 4.650 4.170 0.001 0.000 0.300 18 I C 0.015 176.116 176.117 -0.026 0.000 1.017 18 I CA -0.427 60.858 61.300 -0.025 0.000 1.098 18 I CB 2.129 40.115 38.000 -0.022 0.000 1.279 18 I HN 0.742 nan 8.210 nan 0.000 0.437 19 S N 4.057 119.734 115.700 -0.038 0.000 2.661 19 S HA 0.605 5.075 4.470 0.001 0.000 0.268 19 S C -0.511 174.068 174.600 -0.035 0.000 1.162 19 S CA -1.005 57.177 58.200 -0.029 0.000 0.817 19 S CB 1.452 64.639 63.200 -0.021 0.000 1.141 19 S HN 0.644 nan 8.310 nan 0.000 0.477 20 L N 1.048 122.265 121.223 -0.009 0.000 3.601 20 L HA -0.140 4.200 4.340 0.001 0.000 0.469 20 L C -0.739 176.151 176.870 0.035 0.000 1.294 20 L CA 0.680 55.538 54.840 0.030 0.000 0.829 20 L CB -2.021 40.050 42.059 0.019 0.000 1.628 20 L HN 1.008 nan 8.230 nan 0.000 0.868 21 D N 0.047 120.454 120.400 0.012 0.000 2.686 21 D HA -0.210 4.430 4.640 0.001 0.000 0.235 21 D C 1.335 177.619 176.300 -0.027 0.000 1.160 21 D CA 1.822 55.823 54.000 0.001 0.000 0.645 21 D CB -0.996 39.813 40.800 0.015 0.000 1.039 21 D HN 1.053 nan 8.370 nan 0.000 0.423 22 G N -0.317 108.449 108.800 -0.057 0.000 2.176 22 G HA2 -0.395 3.565 3.960 0.001 0.000 0.253 22 G HA3 -0.395 3.565 3.960 0.001 0.000 0.253 22 G C 0.980 175.724 174.900 -0.261 0.000 0.979 22 G CA 0.496 45.531 45.100 -0.109 0.000 0.641 22 G HN 0.511 nan 8.290 nan 0.000 0.530 23 R N -0.593 119.764 120.500 -0.239 0.000 2.334 23 R HA 0.267 4.608 4.340 0.001 0.000 0.212 23 R C 1.125 177.254 176.300 -0.285 0.000 0.897 23 R CA 0.097 55.955 56.100 -0.403 0.000 1.056 23 R CB 0.595 30.885 30.300 -0.016 0.000 1.046 23 R HN 0.329 nan 8.270 nan 0.000 0.513 24 R N 1.220 121.613 120.500 -0.178 0.000 2.561 24 R HA 0.274 4.615 4.340 0.001 0.000 0.297 24 R C -1.368 174.895 176.300 -0.062 0.000 0.969 24 R CA -0.308 55.733 56.100 -0.099 0.000 0.879 24 R CB 1.602 31.831 30.300 -0.119 0.000 1.178 24 R HN 0.014 nan 8.270 nan 0.000 0.445 25 S N 2.692 118.375 115.700 -0.028 0.000 2.547 25 S HA 0.454 4.925 4.470 0.001 0.000 0.281 25 S C -1.241 173.323 174.600 -0.061 0.000 1.118 25 S CA -0.979 57.204 58.200 -0.027 0.000 0.947 25 S CB 1.812 65.019 63.200 0.012 0.000 1.053 25 S HN 0.698 nan 8.310 nan 0.000 0.482 26 E N 1.876 122.040 120.200 -0.060 0.000 2.292 26 E HA 0.598 4.949 4.350 0.001 0.000 0.272 26 E C -1.018 175.552 176.600 -0.050 0.000 0.881 26 E CA -1.133 55.219 56.400 -0.080 0.000 0.754 26 E CB 2.011 31.656 29.700 -0.093 0.000 1.201 26 E HN 0.871 nan 8.360 nan 0.000 0.425 27 R N 1.048 121.519 120.500 -0.048 0.000 2.803 27 R HA 0.596 4.936 4.340 0.001 0.000 0.276 27 R C -0.762 175.524 176.300 -0.025 0.000 0.978 27 R CA -0.892 55.191 56.100 -0.029 0.000 0.939 27 R CB 1.644 31.931 30.300 -0.022 0.000 1.179 27 R HN 0.380 nan 8.270 nan 0.000 0.472 28 S N 0.833 116.522 115.700 -0.017 0.000 2.580 28 S HA 0.364 4.835 4.470 0.001 0.000 0.274 28 S C 0.027 174.627 174.600 -0.001 0.000 1.329 28 S CA -0.599 57.595 58.200 -0.010 0.000 1.036 28 S CB 1.252 64.442 63.200 -0.017 0.000 0.919 28 S HN 0.506 nan 8.310 nan 0.000 0.515 29 V N 0.484 120.408 119.914 0.017 0.000 3.007 29 V HA 0.689 4.809 4.120 0.001 0.000 0.311 29 V C -1.007 175.115 176.094 0.046 0.000 1.120 29 V CA -1.014 61.303 62.300 0.028 0.000 0.980 29 V CB 1.546 33.389 31.823 0.034 0.000 1.033 29 V HN 0.768 nan 8.190 nan 0.000 0.429 30 I N 3.845 124.438 120.570 0.037 0.000 2.362 30 I HA 0.447 4.617 4.170 0.001 0.000 0.289 30 I C 0.044 176.198 176.117 0.062 0.000 0.994 30 I CA -0.456 60.872 61.300 0.047 0.000 1.158 30 I CB 1.598 39.608 38.000 0.017 0.000 1.315 30 I HN 0.530 nan 8.210 nan 0.000 0.451 31 L N 4.398 125.682 121.223 0.103 0.000 2.479 31 L HA 0.326 4.666 4.340 0.001 0.000 0.248 31 L C 1.801 178.698 176.870 0.044 0.000 1.205 31 L CA -0.207 54.675 54.840 0.069 0.000 0.817 31 L CB 0.551 42.653 42.059 0.071 0.000 1.162 31 L HN 0.736 nan 8.230 nan 0.000 0.486 32 A N 0.722 123.558 122.820 0.026 0.000 1.986 32 A HA -0.224 4.097 4.320 0.001 0.000 0.220 32 A C 1.588 179.185 177.584 0.022 0.000 1.171 32 A CA 1.894 53.942 52.037 0.018 0.000 0.640 32 A CB -0.761 18.244 19.000 0.009 0.000 0.811 32 A HN 0.944 nan 8.150 nan 0.000 0.451 33 D N -2.169 118.249 120.400 0.031 0.000 2.378 33 D HA 0.244 4.885 4.640 0.001 0.000 0.227 33 D C 1.209 177.531 176.300 0.037 0.000 1.012 33 D CA 1.097 55.117 54.000 0.033 0.000 0.905 33 D CB -0.629 40.194 40.800 0.038 0.000 0.895 33 D HN 0.845 nan 8.370 nan 0.000 0.532 34 G N -0.280 108.543 108.800 0.039 0.000 2.195 34 G HA2 -0.291 3.669 3.960 0.001 0.000 0.246 34 G HA3 -0.291 3.669 3.960 0.001 0.000 0.246 34 G C 0.510 175.425 174.900 0.024 0.000 0.984 34 G CA 0.513 45.629 45.100 0.026 0.000 0.633 34 G HN 0.842 nan 8.290 nan 0.000 0.525 38 S N 1.819 117.572 115.700 0.090 0.000 2.409 38 S HA 0.191 4.661 4.470 0.001 0.000 0.308 38 S C -0.260 174.310 174.600 -0.050 0.000 1.080 38 S CA -0.745 57.459 58.200 0.007 0.000 1.081 38 S CB -0.539 62.656 63.200 -0.009 0.000 1.009 38 S HN 0.353 nan 8.310 nan 0.000 0.502 39 L N 6.996 128.184 121.223 -0.058 0.000 2.407 39 L HA 0.430 4.771 4.340 0.001 0.000 0.282 39 L C -0.144 176.615 176.870 -0.186 0.000 1.110 39 L CA 0.779 55.557 54.840 -0.104 0.000 0.863 39 L CB 0.260 42.287 42.059 -0.053 0.000 1.207 39 L HN 0.557 nan 8.230 nan 0.000 0.454 40 T N 5.879 120.209 114.554 -0.374 0.000 2.856 40 T HA 0.584 4.934 4.350 0.001 0.000 0.283 40 T C -1.000 173.436 174.700 -0.440 0.000 1.008 40 T CA -0.441 61.344 62.100 -0.526 0.000 0.997 40 T CB 1.629 69.881 68.868 -1.028 0.000 0.992 40 T HN 0.475 nan 8.240 nan 0.000 0.454 41 L N 3.677 124.777 121.223 -0.204 0.000 2.333 41 L HA 0.772 5.113 4.340 0.001 0.000 0.280 41 L C -1.635 175.282 176.870 0.078 0.000 1.004 41 L CA -0.931 53.888 54.840 -0.035 0.000 0.820 41 L CB 1.372 43.436 42.059 0.008 0.000 1.247 41 L HN 0.538 nan 8.230 nan 0.000 0.416 42 L N 5.297 126.625 121.223 0.175 0.000 2.343 42 L HA 0.493 4.833 4.340 0.001 0.000 0.278 42 L C -0.319 176.698 176.870 0.245 0.000 0.996 42 L CA -0.089 54.853 54.840 0.170 0.000 0.831 42 L CB 0.956 43.109 42.059 0.158 0.000 1.232 42 L HN 0.658 nan 8.230 nan 0.000 0.413 43 H N 4.532 123.649 119.070 0.079 0.000 2.757 43 H HA 0.183 4.739 4.556 0.000 0.000 0.370 43 H C -2.096 173.368 175.328 0.227 0.000 1.172 43 H CA -1.723 54.406 56.048 0.135 0.000 1.426 43 H CB 0.400 30.240 29.762 0.129 0.000 1.438 43 H HN 0.468 nan 8.280 nan 0.000 0.612 44 P HA 0.028 nan 4.420 nan 0.000 0.264 44 P C 0.040 177.474 177.300 0.223 0.000 1.183 44 P CA 0.679 63.910 63.100 0.218 0.000 0.763 44 P CB 0.617 32.392 31.700 0.125 0.000 0.807 45 G N 0.423 109.299 108.800 0.126 0.000 2.341 45 G HA2 0.290 4.250 3.960 0.001 0.000 0.293 45 G HA3 0.290 4.250 3.960 0.001 0.000 0.293 45 G C -2.010 172.651 174.900 -0.400 0.000 1.298 45 G CA -0.435 44.550 45.100 -0.193 0.000 0.868 45 G HN 0.520 nan 8.290 nan 0.000 0.540 46 V N 0.604 120.123 119.914 -0.657 0.000 2.443 46 V HA 0.756 4.876 4.120 0.001 0.000 0.293 46 V C -1.541 174.220 176.094 -0.555 0.000 1.021 46 V CA -0.840 61.197 62.300 -0.439 0.000 0.848 46 V CB 0.760 32.472 31.823 -0.184 0.000 0.998 46 V HN 0.717 nan 8.190 nan 0.000 0.424 47 Y N 3.034 123.342 120.300 0.014 0.000 2.364 47 Y HA 0.610 5.160 4.550 0.001 0.000 0.340 47 Y C 0.682 176.539 175.900 -0.072 0.000 0.975 47 Y CA -0.776 57.314 58.100 -0.017 0.000 1.089 47 Y CB 2.309 40.773 38.460 0.008 0.000 1.192 47 Y HN 0.470 nan 8.280 nan 0.000 0.454 48 T N 5.684 120.253 114.554 0.026 0.000 2.770 48 T HA 0.652 5.002 4.350 0.001 0.000 0.297 48 T C -0.422 174.188 174.700 -0.149 0.000 0.997 48 T CA -0.467 61.586 62.100 -0.079 0.000 0.949 48 T CB -0.116 68.720 68.868 -0.054 0.000 0.941 48 T HN 0.392 nan 8.240 nan 0.000 0.457 49 L N 1.758 122.755 121.223 -0.376 0.000 2.327 49 L HA 0.763 5.103 4.340 0.001 0.000 0.258 49 L C -0.169 176.394 176.870 -0.511 0.000 1.024 49 L CA -0.978 53.576 54.840 -0.477 0.000 0.825 49 L CB 2.430 44.066 42.059 -0.705 0.000 1.386 49 L HN 0.460 nan 8.230 nan 0.000 0.417 50 S N 0.064 115.642 115.700 -0.203 0.000 2.668 50 S HA 0.370 4.841 4.470 0.001 0.000 0.277 50 S C -0.574 174.118 174.600 0.154 0.000 1.170 50 S CA -0.710 57.497 58.200 0.012 0.000 0.994 50 S CB 1.864 65.067 63.200 0.005 0.000 1.051 50 S HN 0.689 nan 8.310 nan 0.000 0.484 51 S N 2.669 118.545 115.700 0.293 0.000 2.593 51 S HA 0.430 4.900 4.470 0.001 0.000 0.269 51 S C 0.463 175.134 174.600 0.118 0.000 1.334 51 S CA -0.444 57.882 58.200 0.209 0.000 1.015 51 S CB 1.187 64.501 63.200 0.189 0.000 0.912 51 S HN 0.744 nan 8.310 nan 0.000 0.541 52 E N 0.269 120.521 120.200 0.087 0.000 2.430 52 E HA 0.178 4.528 4.350 0.001 0.000 0.253 52 E C 0.446 177.076 176.600 0.050 0.000 0.903 52 E CA 0.119 56.554 56.400 0.058 0.000 1.082 52 E CB -0.303 29.424 29.700 0.045 0.000 1.751 52 E HN 0.716 nan 8.360 nan 0.000 0.530 53 V N 0.528 120.467 119.914 0.042 0.000 3.096 53 V HA 0.376 4.496 4.120 0.001 0.000 0.306 53 V C 0.244 176.360 176.094 0.036 0.000 1.088 53 V CA -0.716 61.604 62.300 0.033 0.000 1.129 53 V CB 0.470 32.309 31.823 0.025 0.000 1.014 53 V HN 0.355 nan 8.190 nan 0.000 0.486 54 A N 2.750 125.584 122.820 0.024 0.000 2.483 54 A HA 0.403 4.723 4.320 0.001 0.000 0.238 54 A C 0.306 177.899 177.584 0.015 0.000 1.070 54 A CA -0.077 51.968 52.037 0.014 0.000 0.770 54 A CB -0.338 18.664 19.000 0.004 0.000 1.008 54 A HN 0.997 nan 8.150 nan 0.000 0.497 55 E N 0.601 120.801 120.200 0.000 0.000 2.256 55 E HA 0.404 4.755 4.350 0.001 0.000 0.268 55 E C -1.112 175.475 176.600 -0.021 0.000 0.877 55 E CA -0.587 55.818 56.400 0.009 0.000 0.757 55 E CB 2.051 31.769 29.700 0.030 0.000 1.183 55 E HN 0.576 nan 8.360 nan 0.000 0.418 56 T N 3.446 118.005 114.554 0.008 0.000 2.799 56 T HA 0.382 4.732 4.350 0.001 0.000 0.286 56 T C -0.140 174.565 174.700 0.008 0.000 0.973 56 T CA -0.481 61.614 62.100 -0.008 0.000 1.035 56 T CB 0.354 69.230 68.868 0.014 0.000 0.932 56 T HN 0.230 nan 8.240 nan 0.000 0.469 57 I N 3.683 124.229 120.570 -0.039 0.000 2.433 57 I HA 0.437 4.608 4.170 0.001 0.000 0.292 57 I C 0.259 176.357 176.117 -0.032 0.000 1.001 57 I CA -0.769 60.517 61.300 -0.023 0.000 1.119 57 I CB 1.738 39.654 38.000 -0.140 0.000 1.289 57 I HN 0.498 nan 8.210 nan 0.000 0.438 58 R N 4.878 125.388 120.500 0.017 0.000 2.422 58 R HA 0.514 4.854 4.340 0.001 0.000 0.307 58 R C -0.976 175.348 176.300 0.040 0.000 1.004 58 R CA -0.703 55.393 56.100 -0.006 0.000 0.882 58 R CB 2.303 32.579 30.300 -0.041 0.000 1.164 58 R HN 0.315 nan 8.270 nan 0.000 0.489 59 V N 5.536 125.458 119.914 0.014 0.000 2.455 59 V HA 0.070 4.191 4.120 0.001 0.000 0.273 59 V C 1.454 177.570 176.094 0.037 0.000 1.045 59 V CA 0.108 62.431 62.300 0.039 0.000 0.976 59 V CB 1.031 32.846 31.823 -0.015 0.000 0.993 59 V HN 0.763 nan 8.190 nan 0.000 0.475 60 L N 3.189 124.446 121.223 0.057 0.000 2.253 60 L HA 0.247 4.587 4.340 0.001 0.000 0.205 60 L C 1.000 177.887 176.870 0.027 0.000 1.078 60 L CA 0.823 55.682 54.840 0.031 0.000 0.805 60 L CB 0.247 42.321 42.059 0.024 0.000 0.963 60 L HN 0.701 nan 8.230 nan 0.000 0.459 61 S N -1.438 114.284 115.700 0.036 0.000 2.552 61 S HA 0.630 5.101 4.470 0.001 0.000 0.272 61 S C -0.579 174.035 174.600 0.023 0.000 1.150 61 S CA 0.072 58.288 58.200 0.025 0.000 0.849 61 S CB 1.610 64.821 63.200 0.018 0.000 1.113 61 S HN 0.515 nan 8.310 nan 0.000 0.458 65 Y N 0.172 120.494 120.300 0.038 0.000 2.331 65 Y HA 0.542 5.092 4.550 0.000 0.000 0.338 65 Y C -0.272 175.724 175.900 0.161 0.000 0.992 65 Y CA -0.040 58.110 58.100 0.082 0.000 1.121 65 Y CB 1.459 39.953 38.460 0.056 0.000 1.184 65 Y HN 0.684 nan 8.280 nan 0.000 0.469 66 Y N 4.187 124.608 120.300 0.201 0.000 2.330 66 Y HA 0.402 4.953 4.550 0.001 0.000 0.336 66 Y C -0.819 175.223 175.900 0.236 0.000 1.036 66 Y CA -0.761 57.444 58.100 0.176 0.000 1.125 66 Y CB 0.678 39.166 38.460 0.047 0.000 1.194 66 Y HN 0.682 nan 8.280 nan 0.000 0.469 67 H N 5.719 124.541 119.070 -0.413 0.000 2.970 67 H HA 0.605 5.162 4.556 0.001 0.000 0.315 67 H C -1.260 173.769 175.328 -0.499 0.000 0.992 67 H CA -0.780 55.075 56.048 -0.322 0.000 1.363 67 H CB 1.012 30.701 29.762 -0.122 0.000 1.532 67 H HN 1.000 nan 8.280 nan 0.000 0.514 68 A N 4.080 126.388 122.820 -0.854 0.000 2.440 68 A HA 0.025 4.345 4.320 0.001 0.000 0.251 68 A C 1.440 178.648 177.584 -0.627 0.000 1.089 68 A CA -0.027 51.680 52.037 -0.550 0.000 0.779 68 A CB 0.310 19.204 19.000 -0.177 0.000 1.022 68 A HN 1.013 nan 8.150 nan 0.000 0.492 69 E N 2.245 122.256 120.200 -0.315 0.000 2.086 69 E HA -0.230 4.120 4.350 0.001 0.000 0.200 69 E C 1.639 178.137 176.600 -0.170 0.000 1.012 69 E CA 1.813 58.087 56.400 -0.210 0.000 0.812 69 E CB -0.179 29.476 29.700 -0.075 0.000 0.743 69 E HN 0.832 nan 8.360 nan 0.000 0.453 70 G N -0.591 108.134 108.800 -0.125 0.000 3.042 70 G HA2 0.334 4.294 3.960 0.001 0.000 0.212 70 G HA3 0.334 4.294 3.960 0.001 0.000 0.212 70 G C 0.112 174.990 174.900 -0.036 0.000 1.166 70 G CA 0.270 45.338 45.100 -0.053 0.000 0.767 70 G HN 0.368 nan 8.290 nan 0.000 0.546 71 A N 0.211 122.975 122.820 -0.093 0.000 2.286 71 A HA 0.552 4.873 4.320 0.001 0.000 0.286 71 A C 0.792 178.466 177.584 0.150 0.000 1.097 71 A CA -0.605 51.433 52.037 0.000 0.000 0.821 71 A CB 0.584 19.569 19.000 -0.026 0.000 1.076 71 A HN 0.121 nan 8.150 nan 0.000 0.490 72 N N 0.492 119.275 118.700 0.138 0.000 2.230 72 N HA 0.140 4.880 4.740 0.001 0.000 0.202 72 N C -1.026 174.554 175.510 0.118 0.000 1.119 72 N CA 0.330 53.461 53.050 0.134 0.000 0.851 72 N CB 0.542 39.071 38.487 0.070 0.000 0.990 72 N HN 0.607 nan 8.380 nan 0.000 0.497 73 D N 0.257 120.758 120.400 0.169 0.000 2.947 73 D HA 0.134 4.774 4.640 0.001 0.000 0.224 73 D C -0.027 176.403 176.300 0.217 0.000 1.230 73 D CA -0.481 53.598 54.000 0.131 0.000 0.871 73 D CB 3.337 44.199 40.800 0.104 0.000 1.671 73 D HN -0.172 nan 8.370 nan 0.000 0.507 74 V N 0.001 120.007 119.914 0.154 0.000 2.924 74 V HA 0.355 4.476 4.120 0.001 0.000 0.305 74 V C -0.006 176.233 176.094 0.242 0.000 1.073 74 V CA -0.264 62.168 62.300 0.220 0.000 1.098 74 V CB 1.355 33.272 31.823 0.156 0.000 1.000 74 V HN 0.610 nan 8.190 nan 0.000 0.484 75 Q N 1.404 121.382 119.800 0.296 0.000 2.337 75 Q HA 0.476 4.816 4.340 0.001 0.000 0.266 75 Q C -0.788 175.352 176.000 0.233 0.000 1.023 75 Q CA -0.595 55.352 55.803 0.240 0.000 0.829 75 Q CB 2.058 30.925 28.738 0.214 0.000 1.306 75 Q HN 0.887 nan 8.270 nan 0.000 0.449 76 E N 3.499 123.801 120.200 0.169 0.000 2.216 76 E HA 0.366 4.716 4.350 0.001 0.000 0.279 76 E C -0.960 175.665 176.600 0.041 0.000 0.997 76 E CA -0.522 55.921 56.400 0.073 0.000 0.817 76 E CB 1.476 31.271 29.700 0.157 0.000 1.096 76 E HN 0.519 nan 8.360 nan 0.000 0.393 77 L N 4.173 125.319 121.223 -0.128 0.000 2.325 77 L HA 0.422 4.763 4.340 0.001 0.000 0.281 77 L C -0.032 176.666 176.870 -0.285 0.000 1.004 77 L CA -0.493 54.274 54.840 -0.121 0.000 0.823 77 L CB 0.801 42.775 42.059 -0.141 0.000 1.236 77 L HN 0.472 nan 8.230 nan 0.000 0.415 78 H N 1.357 120.380 119.070 -0.078 0.000 2.864 78 H HA 0.498 5.055 4.556 0.001 0.000 0.354 78 H C -0.289 175.013 175.328 -0.044 0.000 1.208 78 H CA -1.012 54.998 56.048 -0.063 0.000 1.191 78 H CB 2.043 31.771 29.762 -0.057 0.000 1.889 78 H HN 0.661 nan 8.280 nan 0.000 0.574 79 A N 0.066 122.948 122.820 0.104 0.000 2.567 79 A HA 0.324 4.644 4.320 0.001 0.000 0.240 79 A C 1.382 178.990 177.584 0.040 0.000 1.053 79 A CA 1.117 53.184 52.037 0.051 0.000 0.755 79 A CB -0.908 18.116 19.000 0.039 0.000 0.978 79 A HN 1.062 nan 8.150 nan 0.000 0.507 80 G N 1.956 110.767 108.800 0.018 0.000 2.199 80 G HA2 -0.198 3.762 3.960 0.001 0.000 0.254 80 G HA3 -0.198 3.762 3.960 0.001 0.000 0.254 80 G C 0.002 174.901 174.900 -0.002 0.000 0.982 80 G CA 0.370 45.472 45.100 0.004 0.000 0.632 80 G HN 0.836 nan 8.290 nan 0.000 0.529 81 D N 0.961 121.364 120.400 0.005 0.000 2.313 81 D HA 0.609 5.249 4.640 0.001 0.000 0.247 81 D C 0.847 177.125 176.300 -0.036 0.000 1.094 81 D CA 0.917 54.911 54.000 -0.010 0.000 0.925 81 D CB 1.574 42.378 40.800 0.005 0.000 1.188 81 D HN 0.618 nan 8.370 nan 0.000 0.430 85 I N 6.984 127.427 120.570 -0.213 0.000 2.322 85 I HA 0.323 4.493 4.170 0.001 0.000 0.292 85 I C -2.033 174.037 176.117 -0.080 0.000 1.060 85 I CA -1.643 59.533 61.300 -0.207 0.000 1.309 85 I CB 1.568 39.394 38.000 -0.291 0.000 1.415 85 I HN 0.380 nan 8.210 nan 0.000 0.492 86 P HA 0.058 nan 4.420 nan 0.000 0.271 86 P C -0.336 176.977 177.300 0.022 0.000 1.233 86 P CA -0.394 62.704 63.100 -0.003 0.000 0.789 86 P CB 0.504 32.210 31.700 0.010 0.000 0.951 87 A N 1.561 124.396 122.820 0.024 0.000 2.483 87 A HA 0.125 4.445 4.320 0.001 0.000 0.238 87 A C 0.951 178.564 177.584 0.048 0.000 1.070 87 A CA 0.482 52.541 52.037 0.036 0.000 0.770 87 A CB -1.346 17.670 19.000 0.026 0.000 1.008 87 A HN 0.741 nan 8.150 nan 0.000 0.497 88 N N -1.267 117.469 118.700 0.060 0.000 2.735 88 N HA -0.188 4.553 4.740 0.001 0.000 0.248 88 N C -0.326 175.231 175.510 0.077 0.000 1.083 88 N CA 1.455 54.542 53.050 0.062 0.000 0.703 88 N CB -1.104 37.408 38.487 0.041 0.000 1.005 88 N HN 0.892 nan 8.380 nan 0.000 0.550 89 Q N 0.235 120.105 119.800 0.118 0.000 2.303 89 Q HA 0.540 4.880 4.340 0.001 0.000 0.257 89 Q C -0.672 175.465 176.000 0.229 0.000 0.941 89 Q CA -0.455 55.440 55.803 0.153 0.000 0.931 89 Q CB 1.316 30.153 28.738 0.165 0.000 1.215 89 Q HN 0.291 nan 8.270 nan 0.000 0.437 90 S N 4.450 120.233 115.700 0.139 0.000 2.525 90 S HA 0.724 5.194 4.470 0.001 0.000 0.278 90 S C -1.370 173.293 174.600 0.104 0.000 1.234 90 S CA -0.367 57.885 58.200 0.086 0.000 1.058 90 S CB 0.107 63.308 63.200 0.003 0.000 0.983 90 S HN 0.549 nan 8.310 nan 0.000 0.495 91 Y N 1.517 121.770 120.300 -0.079 0.000 2.638 91 Y HA 0.679 5.230 4.550 0.001 0.000 0.335 91 Y C -0.806 175.030 175.900 -0.108 0.000 1.155 91 Y CA -1.396 56.581 58.100 -0.205 0.000 1.046 91 Y CB 0.858 39.130 38.460 -0.313 0.000 1.303 91 Y HN 0.662 nan 8.280 nan 0.000 0.460 92 R N 1.677 122.163 120.500 -0.022 0.000 2.664 92 R HA 0.765 5.106 4.340 0.001 0.000 0.286 92 R C -2.191 174.214 176.300 0.175 0.000 0.967 92 R CA -1.047 55.071 56.100 0.030 0.000 0.933 92 R CB 1.685 32.022 30.300 0.061 0.000 1.146 92 R HN 0.852 nan 8.270 nan 0.000 0.468 93 L N 2.910 124.271 121.223 0.229 0.000 2.406 93 L HA 0.368 4.708 4.340 0.001 0.000 0.270 93 L C -1.201 175.848 176.870 0.299 0.000 0.982 93 L CA -0.089 54.942 54.840 0.318 0.000 0.843 93 L CB 1.757 44.054 42.059 0.398 0.000 1.225 93 L HN 0.714 nan 8.230 nan 0.000 0.412 94 E N 4.412 124.763 120.200 0.251 0.000 2.073 94 E HA 0.497 4.848 4.350 0.001 0.000 0.269 94 E C -1.110 175.628 176.600 0.231 0.000 0.917 94 E CA -0.503 56.022 56.400 0.209 0.000 0.757 94 E CB 1.132 30.943 29.700 0.185 0.000 1.111 94 E HN 0.528 nan 8.360 nan 0.000 0.410 98 P HA -0.045 nan 4.420 nan 0.000 0.259 98 P C -0.365 176.961 177.300 0.044 0.000 1.163 98 P CA -0.039 63.076 63.100 0.025 0.000 0.760 98 P CB 0.286 31.962 31.700 -0.041 0.000 0.762 99 L N 4.862 126.144 121.223 0.100 0.000 2.265 99 L HA 0.309 4.649 4.340 0.001 0.000 0.289 99 L C -0.218 176.792 176.870 0.234 0.000 1.033 99 L CA 0.194 55.122 54.840 0.146 0.000 0.814 99 L CB 0.494 42.639 42.059 0.143 0.000 1.203 99 L HN 0.253 nan 8.230 nan 0.000 0.423 100 D N 5.107 125.609 120.400 0.170 0.000 2.233 100 D HA 0.422 5.062 4.640 0.001 0.000 0.240 100 D C -1.280 175.150 176.300 0.217 0.000 1.074 100 D CA 0.245 54.316 54.000 0.118 0.000 0.838 100 D CB 1.420 42.243 40.800 0.038 0.000 1.124 100 D HN 0.438 nan 8.370 nan 0.000 0.475 101 Y N -0.572 119.721 120.300 -0.012 0.000 2.581 101 Y HA 0.502 5.052 4.550 0.000 0.000 0.337 101 Y C -1.678 174.213 175.900 -0.015 0.000 1.108 101 Y CA -1.330 56.758 58.100 -0.019 0.000 1.033 101 Y CB 0.800 39.249 38.460 -0.019 0.000 1.318 101 Y HN 0.102 nan 8.280 nan 0.000 0.459 102 L N 3.797 125.084 121.223 0.107 0.000 2.264 102 L HA 0.539 4.879 4.340 0.001 0.000 0.289 102 L C -0.686 176.261 176.870 0.127 0.000 1.044 102 L CA -0.706 54.153 54.840 0.033 0.000 0.807 102 L CB 1.559 43.581 42.059 -0.063 0.000 1.192 102 L HN 0.732 nan 8.230 nan 0.000 0.425 103 L N 3.005 124.309 121.223 0.134 0.000 2.313 103 L HA 0.564 4.905 4.340 0.001 0.000 0.283 103 L C -0.261 176.721 176.870 0.186 0.000 1.013 103 L CA 0.101 55.047 54.840 0.177 0.000 0.816 103 L CB 1.817 43.990 42.059 0.191 0.000 1.236 103 L HN 0.582 nan 8.230 nan 0.000 0.419 104 S N 2.291 118.106 115.700 0.192 0.000 2.532 104 S HA 0.883 5.353 4.470 0.001 0.000 0.301 104 S C -0.657 173.997 174.600 0.090 0.000 1.083 104 S CA -0.243 58.082 58.200 0.210 0.000 1.025 104 S CB 1.497 64.873 63.200 0.293 0.000 1.056 104 S HN 0.839 nan 8.310 nan 0.000 0.494 105 S N 0.000 115.726 115.700 0.043 0.000 2.498 105 S HA 0.000 4.470 4.470 0.001 0.000 0.327 105 S CA 0.000 58.215 58.200 0.026 0.000 1.107 105 S CB 0.000 63.216 63.200 0.026 0.000 0.593 105 S HN 0.000 nan 8.310 nan 0.000 0.517