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 1ppj_1_T DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPAA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.890 174.900 -0.017 0.000 0.000 1 G CA 0.000 nan 45.100 nan 0.000 0.000 2 R N 0.514 120.991 120.500 -0.038 0.000 2.298 2 R HA 0.382 4.722 4.340 0.000 0.000 0.310 2 R C -0.227 176.021 176.300 -0.087 0.000 1.068 2 R CA -0.146 55.913 56.100 -0.067 0.000 0.957 2 R CB 1.253 31.493 30.300 -0.100 0.000 1.003 2 R HN 0.688 nan 8.270 nan 0.000 0.454 3 Q N 3.009 122.766 119.800 -0.072 0.000 2.345 3 Q HA 0.253 4.593 4.340 0.000 0.000 0.275 3 Q C -1.303 174.636 176.000 -0.102 0.000 1.063 3 Q CA -0.760 55.002 55.803 -0.068 0.000 0.819 3 Q CB 1.285 30.055 28.738 0.054 0.000 1.356 3 Q HN 0.370 nan 8.270 nan 0.000 0.418 4 F N 1.992 121.931 119.950 -0.019 0.000 2.608 4 F HA 0.297 4.824 4.527 0.000 0.000 0.380 4 F C 1.613 177.350 175.800 -0.105 0.000 1.083 4 F CA 2.290 60.263 58.000 -0.044 0.000 1.266 4 F CB 0.938 39.912 39.000 -0.042 0.000 1.076 4 F HN 0.897 nan 8.300 nan 0.000 0.574 5 G N 2.132 110.962 108.800 0.051 0.000 2.253 5 G HA2 -0.270 3.690 3.960 0.000 0.000 0.209 5 G HA3 -0.270 3.690 3.960 0.000 0.000 0.209 5 G C 0.411 175.187 174.900 -0.207 0.000 0.997 5 G CA -0.022 45.002 45.100 -0.126 0.000 0.640 5 G HN 0.780 nan 8.290 nan 0.000 0.496 6 H N -0.161 118.914 119.070 0.008 0.000 2.885 6 H HA 0.471 5.027 4.556 0.000 0.000 0.254 6 H C 2.132 177.438 175.328 -0.037 0.000 1.185 6 H CA -0.371 55.668 56.048 -0.015 0.000 1.029 6 H CB 0.459 30.209 29.762 -0.020 0.000 1.743 6 H HN 0.296 nan 8.280 nan 0.000 0.632 7 L N -0.454 120.798 121.223 0.048 0.000 1.971 7 L HA 0.047 4.387 4.340 0.000 0.000 0.208 7 L C 1.114 177.987 176.870 0.005 0.000 1.083 7 L CA 1.199 56.033 54.840 -0.010 0.000 0.753 7 L CB 0.045 42.066 42.059 -0.064 0.000 0.893 7 L HN 0.148 nan 8.230 nan 0.000 0.436 8 T N -2.030 112.530 114.554 0.009 0.000 2.671 8 T HA 0.312 4.662 4.350 0.000 0.000 0.300 8 T C -1.344 173.360 174.700 0.006 0.000 1.238 8 T CA -0.754 61.349 62.100 0.006 0.000 1.020 8 T CB 1.758 70.624 68.868 -0.004 0.000 1.503 8 T HN 0.101 nan 8.240 nan 0.000 0.497 9 R N 1.745 122.243 120.500 -0.003 0.000 2.265 9 R HA 0.699 5.039 4.340 0.000 0.000 0.319 9 R C -1.643 174.641 176.300 -0.027 0.000 1.006 9 R CA -0.372 55.720 56.100 -0.014 0.000 0.880 9 R CB 0.584 30.875 30.300 -0.015 0.000 1.077 9 R HN 0.416 nan 8.270 nan 0.000 0.454 10 V N 5.459 125.347 119.914 -0.044 0.000 2.686 10 V HA 0.542 4.662 4.120 0.000 0.000 0.306 10 V C -0.510 175.510 176.094 -0.123 0.000 1.065 10 V CA -0.848 61.415 62.300 -0.061 0.000 0.894 10 V CB 2.050 33.851 31.823 -0.038 0.000 1.004 10 V HN 0.830 nan 8.190 nan 0.000 0.424 11 R N 2.805 123.191 120.500 -0.190 0.000 2.744 11 R HA 0.611 4.951 4.340 0.000 0.000 0.279 11 R C -0.455 175.593 176.300 -0.420 0.000 0.977 11 R CA -0.883 54.950 56.100 -0.445 0.000 0.906 11 R CB 1.454 31.314 30.300 -0.733 0.000 1.197 11 R HN 0.925 nan 8.270 nan 0.000 0.463 12 H N -1.642 117.423 119.070 -0.009 0.000 2.936 12 H HA -0.119 4.437 4.556 0.000 0.000 0.276 12 H C -0.758 174.561 175.328 -0.015 0.000 1.216 12 H CA 0.373 56.415 56.048 -0.010 0.000 1.132 12 H CB -1.902 27.858 29.762 -0.003 0.000 1.303 12 H HN 0.167 nan 8.280 nan 0.000 0.370 13 V N 1.837 121.768 119.914 0.029 0.000 2.417 13 V HA 0.441 4.561 4.120 0.000 0.000 0.291 13 V C 0.936 177.002 176.094 -0.048 0.000 1.024 13 V CA -0.558 61.744 62.300 0.003 0.000 0.861 13 V CB 2.405 34.222 31.823 -0.010 0.000 0.985 13 V HN 0.179 nan 8.190 nan 0.000 0.436 14 I N 3.677 124.200 120.570 -0.078 0.000 2.404 14 I HA 0.515 4.685 4.170 0.000 0.000 0.293 14 I C -0.025 175.910 176.117 -0.303 0.000 0.992 14 I CA -0.171 60.994 61.300 -0.224 0.000 1.149 14 I CB 2.133 39.969 38.000 -0.273 0.000 1.315 14 I HN 0.508 nan 8.210 nan 0.000 0.446 15 T N 5.044 119.373 114.554 -0.375 0.000 2.812 15 T HA 0.540 4.891 4.350 0.000 0.000 0.282 15 T C -1.017 173.465 174.700 -0.364 0.000 0.990 15 T CA -0.506 61.436 62.100 -0.263 0.000 0.960 15 T CB 0.756 69.553 68.868 -0.119 0.000 0.948 15 T HN 0.173 nan 8.240 nan 0.000 0.438 16 Y N 0.935 121.234 120.300 -0.003 0.000 2.377 16 Y HA 0.670 5.220 4.550 0.000 0.000 0.339 16 Y C 0.607 176.503 175.900 -0.007 0.000 1.011 16 Y CA -0.821 57.277 58.100 -0.003 0.000 1.093 16 Y CB 1.867 40.327 38.460 -0.000 0.000 1.201 16 Y HN 0.552 nan 8.280 nan 0.000 0.455 17 S N 2.975 118.752 115.700 0.129 0.000 2.564 17 S HA 0.667 5.137 4.470 0.000 0.000 0.274 17 S C -1.231 173.402 174.600 0.055 0.000 1.124 17 S CA -0.911 57.330 58.200 0.068 0.000 0.869 17 S CB 1.585 64.800 63.200 0.024 0.000 1.105 17 S HN 0.463 nan 8.310 nan 0.000 0.472 18 L N 1.564 122.808 121.223 0.034 0.000 2.334 18 L HA 0.576 4.916 4.340 0.000 0.000 0.273 18 L C 0.604 177.484 176.870 0.017 0.000 1.013 18 L CA -0.708 54.150 54.840 0.030 0.000 0.816 18 L CB 1.941 44.015 42.059 0.025 0.000 1.278 18 L HN 0.727 nan 8.230 nan 0.000 0.431 19 S N 2.778 118.500 115.700 0.036 0.000 2.568 19 S HA 0.150 4.620 4.470 0.000 0.000 0.282 19 S C -1.326 173.270 174.600 -0.006 0.000 1.338 19 S CA -0.931 57.296 58.200 0.044 0.000 1.045 19 S CB 0.774 64.047 63.200 0.123 0.000 0.873 19 S HN 0.498 nan 8.310 nan 0.000 0.516 20 P HA -0.050 nan 4.420 nan 0.000 0.222 20 P C 0.866 178.011 177.300 -0.258 0.000 1.147 20 P CA 1.096 64.055 63.100 -0.235 0.000 0.790 20 P CB -0.110 31.361 31.700 -0.382 0.000 0.780 21 F N 0.812 120.756 119.950 -0.012 0.000 2.661 21 F HA 0.008 4.535 4.527 0.000 0.000 0.298 21 F C 2.192 177.990 175.800 -0.003 0.000 1.137 21 F CA 0.844 58.839 58.000 -0.007 0.000 1.454 21 F CB -0.551 38.445 39.000 -0.006 0.000 1.103 21 F HN -0.085 nan 8.300 nan 0.000 0.577 22 E N 0.361 120.644 120.200 0.137 0.000 2.474 22 E HA 0.013 4.363 4.350 0.000 0.000 0.194 22 E C 0.592 177.221 176.600 0.049 0.000 1.041 22 E CA 0.184 56.636 56.400 0.087 0.000 0.874 22 E CB 0.020 29.761 29.700 0.069 0.000 0.914 22 E HN 0.559 nan 8.360 nan 0.000 0.498 23 Q N -0.143 119.671 119.800 0.023 0.000 2.552 23 Q HA 0.539 4.879 4.340 0.000 0.000 0.289 23 Q C -0.409 175.587 176.000 -0.007 0.000 1.097 23 Q CA -0.975 54.833 55.803 0.007 0.000 0.812 23 Q CB 1.491 30.226 28.738 -0.006 0.000 1.460 23 Q HN -0.202 nan 8.270 nan 0.000 0.452 24 R N -0.292 120.208 120.500 0.000 0.000 2.410 24 R HA 0.450 4.790 4.340 0.000 0.000 0.288 24 R C 0.353 176.624 176.300 -0.049 0.000 1.051 24 R CA 0.304 56.407 56.100 0.004 0.000 1.021 24 R CB 1.109 31.428 30.300 0.031 0.000 1.032 24 R HN 0.840 nan 8.270 nan 0.000 0.481 25 A N 2.505 125.273 122.820 -0.088 0.000 2.072 25 A HA 0.052 4.372 4.320 0.000 0.000 0.216 25 A C 0.487 177.751 177.584 -0.533 0.000 1.156 25 A CA 0.731 52.580 52.037 -0.314 0.000 0.701 25 A CB 0.143 18.911 19.000 -0.386 0.000 0.816 25 A HN 0.613 nan 8.150 nan 0.000 0.458 26 F N 0.715 120.622 119.950 -0.072 0.000 2.831 26 F HA 0.253 4.780 4.527 0.000 0.000 0.355 26 F C -2.257 173.549 175.800 0.010 0.000 1.341 26 F CA -2.502 55.458 58.000 -0.067 0.000 1.201 26 F CB 0.743 39.601 39.000 -0.238 0.000 1.058 26 F HN 0.037 nan 8.300 nan 0.000 0.514 27 P HA -0.090 nan 4.420 nan 0.000 0.263 27 P C 0.017 177.467 177.300 0.250 0.000 1.195 27 P CA 0.807 63.999 63.100 0.154 0.000 0.762 27 P CB 0.209 32.024 31.700 0.192 0.000 0.799 28 H N 0.415 119.553 119.070 0.114 0.000 2.690 28 H HA -0.238 4.318 4.556 0.000 0.000 0.309 28 H C 0.795 176.180 175.328 0.094 0.000 1.138 28 H CA 0.616 56.726 56.048 0.103 0.000 1.142 28 H CB -2.072 27.727 29.762 0.063 0.000 1.410 28 H HN 0.525 nan 8.280 nan 0.000 0.409 29 Y N 0.076 120.378 120.300 0.003 0.000 2.132 29 Y HA -0.298 4.252 4.550 0.000 0.000 0.280 29 Y C 1.752 177.445 175.900 -0.345 0.000 1.193 29 Y CA 2.520 60.498 58.100 -0.203 0.000 1.157 29 Y CB -0.326 37.892 38.460 -0.403 0.000 0.966 29 Y HN 0.231 nan 8.280 nan 0.000 0.511 30 F N -1.546 118.467 119.950 0.104 0.000 2.419 30 F HA 0.024 4.551 4.527 0.000 0.000 0.283 30 F C 2.682 178.495 175.800 0.021 0.000 1.044 30 F CA 0.902 58.904 58.000 0.003 0.000 1.376 30 F CB -1.210 37.821 39.000 0.051 0.000 1.131 30 F HN -0.048 nan 8.300 nan 0.000 0.585 31 S N -0.131 115.722 115.700 0.255 0.000 2.465 31 S HA -0.152 4.318 4.470 0.000 0.000 0.241 31 S C 1.457 176.130 174.600 0.122 0.000 1.000 31 S CA 1.298 59.607 58.200 0.183 0.000 0.964 31 S CB -0.378 62.953 63.200 0.218 0.000 0.763 31 S HN 0.450 nan 8.310 nan 0.000 0.512 32 K N -0.218 120.241 120.400 0.098 0.000 2.493 32 K HA 0.268 4.588 4.320 0.000 0.000 0.201 32 K C 2.373 178.961 176.600 -0.019 0.000 1.355 32 K CA 0.439 56.745 56.287 0.032 0.000 0.953 32 K CB -0.539 31.975 32.500 0.024 0.000 1.316 32 K HN 0.286 nan 8.250 nan 0.000 0.522 33 G N 2.878 111.631 108.800 -0.079 0.000 2.491 33 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 33 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 33 G C 1.425 176.257 174.900 -0.113 0.000 1.180 33 G CA 0.953 45.940 45.100 -0.188 0.000 0.774 33 G HN 0.004 nan 8.290 nan 0.000 0.562 34 I N 1.996 122.541 120.570 -0.042 0.000 2.142 34 I HA -0.077 4.093 4.170 0.000 0.000 0.240 34 I C 0.071 176.187 176.117 -0.001 0.000 1.078 34 I CA 0.905 62.209 61.300 0.006 0.000 1.343 34 I CB -2.238 35.803 38.000 0.068 0.000 1.046 34 I HN 0.127 nan 8.210 nan 0.000 0.405 35 P HA -0.135 nan 4.420 nan 0.000 0.216 35 P C 1.536 178.830 177.300 -0.010 0.000 1.150 35 P CA 1.551 64.652 63.100 0.001 0.000 0.837 35 P CB -0.030 31.674 31.700 0.006 0.000 0.786 36 N N -0.998 117.689 118.700 -0.021 0.000 2.216 36 N HA -0.105 4.635 4.740 0.000 0.000 0.183 36 N C 1.489 176.985 175.510 -0.024 0.000 1.017 36 N CA 0.788 53.824 53.050 -0.024 0.000 0.861 36 N CB -0.792 37.675 38.487 -0.033 0.000 0.986 36 N HN -0.168 nan 8.380 nan 0.000 0.428 37 V N 0.932 120.828 119.914 -0.030 0.000 2.407 37 V HA -0.178 3.942 4.120 0.000 0.000 0.248 37 V C 2.228 178.314 176.094 -0.014 0.000 1.055 37 V CA 1.191 63.475 62.300 -0.026 0.000 1.049 37 V CB -0.496 31.308 31.823 -0.031 0.000 0.662 37 V HN 0.358 nan 8.190 nan 0.000 0.455 38 L N -0.422 120.795 121.223 -0.010 0.000 2.056 38 L HA -0.168 4.172 4.340 0.000 0.000 0.207 38 L C 2.708 179.576 176.870 -0.004 0.000 1.078 38 L CA 1.806 56.644 54.840 -0.005 0.000 0.749 38 L CB -0.692 41.366 42.059 -0.001 0.000 0.901 38 L HN 0.286 nan 8.230 nan 0.000 0.433 39 R N 0.786 121.283 120.500 -0.006 0.000 2.073 39 R HA -0.169 4.171 4.340 0.000 0.000 0.234 39 R C 2.477 178.775 176.300 -0.004 0.000 1.134 39 R CA 1.548 57.645 56.100 -0.005 0.000 0.952 39 R CB -0.064 30.232 30.300 -0.007 0.000 0.850 39 R HN 0.254 nan 8.270 nan 0.000 0.433 40 R N -0.658 119.838 120.500 -0.006 0.000 2.115 40 R HA -0.046 4.294 4.340 0.000 0.000 0.230 40 R C 2.265 178.564 176.300 -0.002 0.000 1.111 40 R CA 1.864 57.961 56.100 -0.005 0.000 0.976 40 R CB -0.259 30.036 30.300 -0.008 0.000 0.870 40 R HN 0.277 nan 8.270 nan 0.000 0.445 41 T N 0.537 115.089 114.554 -0.003 0.000 2.701 41 T HA -0.085 4.265 4.350 0.000 0.000 0.263 41 T C 1.735 176.437 174.700 0.004 0.000 1.040 41 T CA 1.135 63.234 62.100 -0.001 0.000 1.147 41 T CB -0.123 68.743 68.868 -0.004 0.000 0.865 41 T HN 0.206 nan 8.240 nan 0.000 0.426 42 R N 1.140 121.642 120.500 0.003 0.000 2.159 42 R HA 0.039 4.379 4.340 0.000 0.000 0.237 42 R C 2.572 178.876 176.300 0.008 0.000 1.131 42 R CA 1.172 57.276 56.100 0.005 0.000 0.982 42 R CB -0.381 29.921 30.300 0.004 0.000 0.868 42 R HN 0.358 nan 8.270 nan 0.000 0.453 43 A N 0.152 122.976 122.820 0.006 0.000 2.066 43 A HA -0.126 4.194 4.320 0.000 0.000 0.218 43 A C 2.216 179.807 177.584 0.011 0.000 1.157 43 A CA 1.307 53.348 52.037 0.007 0.000 0.670 43 A CB -0.404 18.598 19.000 0.004 0.000 0.804 43 A HN 0.649 nan 8.150 nan 0.000 0.453 44 C N -3.019 116.289 119.300 0.014 0.000 2.964 44 C HA 0.363 4.823 4.460 0.000 0.000 0.358 44 C C 2.059 177.067 174.990 0.030 0.000 1.289 44 C CA 0.070 59.101 59.018 0.021 0.000 1.856 44 C CB -0.772 26.980 27.740 0.020 0.000 2.488 44 C HN 0.359 nan 8.230 nan 0.000 0.604 45 I N 2.830 123.416 120.570 0.027 0.000 2.290 45 I HA -0.216 3.954 4.170 0.000 0.000 0.253 45 I C 2.340 178.484 176.117 0.045 0.000 1.112 45 I CA 1.838 63.160 61.300 0.036 0.000 1.377 45 I CB -1.045 36.970 38.000 0.025 0.000 1.060 45 I HN 0.452 nan 8.210 nan 0.000 0.428 46 L N -0.560 120.683 121.223 0.034 0.000 2.376 46 L HA -0.133 4.207 4.340 0.000 0.000 0.219 46 L C 2.482 179.374 176.870 0.036 0.000 1.133 46 L CA 0.772 55.632 54.840 0.033 0.000 0.816 46 L CB -0.433 41.639 42.059 0.023 0.000 0.933 46 L HN 0.149 nan 8.230 nan 0.000 0.449 47 R N -1.102 119.421 120.500 0.039 0.000 2.128 47 R HA 0.032 4.372 4.340 0.000 0.000 0.211 47 R C 2.113 178.450 176.300 0.061 0.000 1.067 47 R CA 0.508 56.631 56.100 0.038 0.000 1.010 47 R CB -0.231 30.088 30.300 0.032 0.000 0.922 47 R HN 0.025 nan 8.270 nan 0.000 0.457 48 V N 0.476 120.444 119.914 0.090 0.000 2.331 48 V HA 0.001 4.121 4.120 0.000 0.000 0.242 48 V C 2.234 178.487 176.094 0.265 0.000 1.034 48 V CA 1.729 64.129 62.300 0.167 0.000 1.027 48 V CB -0.656 31.253 31.823 0.144 0.000 0.667 48 V HN 0.342 nan 8.190 nan 0.000 0.457 49 A N 0.846 123.783 122.820 0.195 0.000 1.883 49 A HA -0.121 4.199 4.320 0.000 0.000 0.217 49 A C 0.571 178.277 177.584 0.204 0.000 1.186 49 A CA 2.126 54.295 52.037 0.220 0.000 0.624 49 A CB -1.984 17.086 19.000 0.117 0.000 0.822 49 A HN 0.513 nan 8.150 nan 0.000 0.444 50 P HA -0.177 nan 4.420 nan 0.000 0.217 50 P C -1.401 175.930 177.300 0.052 0.000 1.162 50 P CA 2.349 65.495 63.100 0.076 0.000 0.901 50 P CB -0.939 30.786 31.700 0.041 0.000 0.793 51 P HA -0.151 nan 4.420 nan 0.000 0.216 51 P C 1.143 178.339 177.300 -0.173 0.000 1.150 51 P CA 1.320 64.318 63.100 -0.170 0.000 0.837 51 P CB -0.537 30.949 31.700 -0.357 0.000 0.786 52 F N -1.533 118.491 119.950 0.123 0.000 2.367 52 F HA -0.073 4.454 4.527 0.000 0.000 0.298 52 F C 2.250 178.208 175.800 0.263 0.000 1.094 52 F CA 0.746 58.863 58.000 0.195 0.000 1.409 52 F CB -1.297 37.771 39.000 0.113 0.000 1.064 52 F HN -0.272 nan 8.300 nan 0.000 0.528 53 V N -0.291 119.813 119.914 0.317 0.000 2.548 53 V HA -0.234 3.886 4.120 0.000 0.000 0.249 53 V C 2.490 178.741 176.094 0.262 0.000 1.055 53 V CA 1.599 64.059 62.300 0.268 0.000 1.065 53 V CB -1.020 30.904 31.823 0.168 0.000 0.681 53 V HN 0.334 nan 8.190 nan 0.000 0.462 54 A N -0.213 122.719 122.820 0.186 0.000 1.873 54 A HA -0.206 4.114 4.320 0.000 0.000 0.215 54 A C 2.087 179.767 177.584 0.159 0.000 1.186 54 A CA 1.824 53.936 52.037 0.126 0.000 0.616 54 A CB -0.687 18.351 19.000 0.064 0.000 0.823 54 A HN 0.536 nan 8.150 nan 0.000 0.442 55 F N -0.392 119.621 119.950 0.106 0.000 2.095 55 F HA -0.252 4.275 4.527 0.000 0.000 0.298 55 F C 2.116 178.047 175.800 0.218 0.000 1.104 55 F CA 2.005 60.087 58.000 0.138 0.000 1.232 55 F CB -0.829 38.260 39.000 0.149 0.000 0.987 55 F HN 0.375 nan 8.300 nan 0.000 0.475 56 Y N 0.918 121.185 120.300 -0.054 0.000 2.114 56 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 56 Y C 2.085 177.958 175.900 -0.045 0.000 1.165 56 Y CA 2.209 60.242 58.100 -0.112 0.000 1.148 56 Y CB -0.710 37.804 38.460 0.091 0.000 0.972 56 Y HN 0.180 nan 8.280 nan 0.000 0.504 57 L N -1.257 119.923 121.223 -0.072 0.000 1.994 57 L HA -0.226 4.114 4.340 0.000 0.000 0.208 57 L C 2.397 179.207 176.870 -0.099 0.000 1.071 57 L CA 1.364 56.137 54.840 -0.112 0.000 0.745 57 L CB -0.957 41.117 42.059 0.026 0.000 0.892 57 L HN 0.104 nan 8.230 nan 0.000 0.431 58 V N -0.744 119.129 119.914 -0.068 0.000 2.332 58 V HA -0.348 3.772 4.120 0.000 0.000 0.248 58 V C 2.236 178.320 176.094 -0.017 0.000 1.055 58 V CA 2.052 64.350 62.300 -0.003 0.000 1.038 58 V CB -0.789 31.040 31.823 0.009 0.000 0.651 58 V HN 0.425 nan 8.190 nan 0.000 0.450 59 Y N 2.145 122.231 120.300 -0.356 0.000 2.114 59 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 59 Y C 2.920 178.664 175.900 -0.260 0.000 1.143 59 Y CA 2.505 60.371 58.100 -0.391 0.000 1.135 59 Y CB -0.754 37.261 38.460 -0.743 0.000 0.980 59 Y HN 0.412 nan 8.280 nan 0.000 0.499 60 T N -2.307 112.014 114.554 -0.388 0.000 2.746 60 T HA -0.295 4.055 4.350 0.000 0.000 0.267 60 T C 1.708 176.256 174.700 -0.253 0.000 1.039 60 T CA 1.427 63.294 62.100 -0.389 0.000 1.142 60 T CB -1.286 67.355 68.868 -0.378 0.000 0.866 60 T HN 0.691 nan 8.240 nan 0.000 0.444 61 W N 2.319 123.454 121.300 -0.274 0.000 2.379 61 W HA 0.151 4.811 4.660 0.000 0.000 0.307 61 W C 2.517 178.937 176.519 -0.166 0.000 1.200 61 W CA 1.328 58.568 57.345 -0.176 0.000 1.297 61 W CB -0.710 28.673 29.460 -0.128 0.000 1.140 61 W HN 0.300 nan 8.180 nan 0.000 0.507 62 G N -0.475 108.302 108.800 -0.039 0.000 2.418 62 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 62 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 62 G C 1.399 176.080 174.900 -0.365 0.000 1.158 62 G CA 1.675 46.632 45.100 -0.238 0.000 0.771 62 G HN 0.303 nan 8.290 nan 0.000 0.545 63 T N 0.747 115.047 114.554 -0.422 0.000 2.737 63 T HA -0.116 4.234 4.350 0.000 0.000 0.265 63 T C 2.462 177.017 174.700 -0.240 0.000 1.038 63 T CA 1.546 63.426 62.100 -0.366 0.000 1.144 63 T CB -0.226 68.283 68.868 -0.597 0.000 0.866 63 T HN 0.342 nan 8.240 nan 0.000 0.434 64 Q N 0.234 119.846 119.800 -0.314 0.000 2.124 64 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 64 Q C 2.407 178.213 176.000 -0.323 0.000 0.977 64 Q CA 1.262 56.905 55.803 -0.265 0.000 0.850 64 Q CB -0.110 28.480 28.738 -0.247 0.000 0.901 64 Q HN 0.383 nan 8.270 nan 0.000 0.429 65 E N 0.436 120.318 120.200 -0.530 0.000 2.110 65 E HA -0.188 4.162 4.350 0.000 0.000 0.193 65 E C 1.424 177.846 176.600 -0.296 0.000 0.988 65 E CA 0.967 57.020 56.400 -0.577 0.000 0.804 65 E CB -0.276 28.749 29.700 -1.125 0.000 0.745 65 E HN 0.338 nan 8.360 nan 0.000 0.458 66 F N 1.568 121.310 119.950 -0.347 0.000 2.134 66 F HA -0.126 4.401 4.527 0.000 0.000 0.299 66 F C 1.898 177.595 175.800 -0.171 0.000 1.097 66 F CA 1.707 59.574 58.000 -0.221 0.000 1.264 66 F CB -0.139 38.747 39.000 -0.190 0.000 1.001 66 F HN 0.014 nan 8.300 nan 0.000 0.479 67 E N 0.777 120.856 120.200 -0.201 0.000 2.031 67 E HA -0.235 4.115 4.350 0.000 0.000 0.193 67 E C 2.207 178.650 176.600 -0.261 0.000 0.994 67 E CA 1.484 57.737 56.400 -0.245 0.000 0.800 67 E CB -0.647 28.981 29.700 -0.120 0.000 0.752 67 E HN 0.464 nan 8.360 nan 0.000 0.447 68 K N 0.999 121.270 120.400 -0.215 0.000 2.074 68 K HA -0.142 4.178 4.320 0.000 0.000 0.209 68 K C 2.435 178.921 176.600 -0.191 0.000 1.048 68 K CA 1.732 57.911 56.287 -0.180 0.000 0.926 68 K CB -0.260 32.139 32.500 -0.168 0.000 0.713 68 K HN 0.131 nan 8.250 nan 0.000 0.444 69 S N 0.933 116.494 115.700 -0.232 0.000 2.419 69 S HA -0.140 4.330 4.470 0.000 0.000 0.233 69 S C 1.615 176.074 174.600 -0.235 0.000 1.016 69 S CA 1.158 59.231 58.200 -0.212 0.000 0.974 69 S CB -0.075 63.000 63.200 -0.207 0.000 0.786 69 S HN 0.239 nan 8.310 nan 0.000 0.492 70 K N 0.434 120.644 120.400 -0.318 0.000 2.379 70 K HA 0.194 4.514 4.320 0.000 0.000 0.194 70 K C 0.346 176.837 176.600 -0.182 0.000 1.031 70 K CA -0.086 56.033 56.287 -0.280 0.000 1.037 70 K CB 0.216 32.477 32.500 -0.398 0.000 0.824 70 K HN 0.334 nan 8.250 nan 0.000 0.516 71 R N 2.149 122.553 120.500 -0.160 0.000 2.438 71 R HA 0.099 4.439 4.340 0.000 0.000 0.287 71 R C -0.114 176.134 176.300 -0.088 0.000 1.077 71 R CA -0.183 55.850 56.100 -0.112 0.000 1.034 71 R CB 0.469 30.709 30.300 -0.100 0.000 0.993 71 R HN -0.004 nan 8.270 nan 0.000 0.459 72 K N 3.182 123.540 120.400 -0.070 0.000 2.513 72 K HA -0.145 4.175 4.320 0.000 0.000 0.275 72 K C 0.200 176.769 176.600 -0.050 0.000 1.025 72 K CA 0.740 56.994 56.287 -0.055 0.000 1.125 72 K CB 0.145 32.619 32.500 -0.044 0.000 0.843 72 K HN 0.631 nan 8.250 nan 0.000 0.486 73 N N 5.512 124.185 118.700 -0.046 0.000 2.699 73 N HA 0.181 4.921 4.740 0.000 0.000 0.232 73 N C -2.567 172.925 175.510 -0.030 0.000 1.027 73 N CA -1.522 51.505 53.050 -0.039 0.000 0.920 73 N CB 0.793 39.256 38.487 -0.039 0.000 1.148 73 N HN 0.265 nan 8.380 nan 0.000 0.509 74 P HA -0.010 nan 4.420 nan 0.000 0.252 74 P C -0.715 176.574 177.300 -0.019 0.000 1.147 74 P CA 0.227 63.314 63.100 -0.022 0.000 0.779 74 P CB 0.218 31.907 31.700 -0.020 0.000 0.733 75 A N 2.715 125.524 122.820 -0.018 0.000 2.342 75 A HA 0.857 5.177 4.320 0.000 0.000 0.323 75 A C -0.299 177.278 177.584 -0.013 0.000 1.125 75 A CA 0.115 52.143 52.037 -0.015 0.000 0.785 75 A CB 1.793 20.784 19.000 -0.015 0.000 1.221 75 A HN 0.805 nan 8.150 nan 0.000 0.463 76 A N 0.000 122.814 122.820 -0.011 0.000 2.254 76 A HA 0.000 4.320 4.320 0.000 0.000 0.244 76 A CA 0.000 nan 52.037 nan 0.000 0.836 76 A CB 0.000 19.000 19.000 0.000 0.000 0.831 76 A HN 0.000 nan 8.150 nan 0.000 0.486