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 2hgj_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MAHKKGLGST RNGRDSQAKR LGVKRYEGQV VRAGNILVRQ RGTRFKPGKN DATA SEQUENCE VGMGRDFTLF ALVDGVVEFQ DRGRLGRYVH VRPLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 A N 0.985 123.830 122.820 0.041 0.000 1.482 2 A HA 0.369 4.689 4.320 -0.000 0.000 0.243 2 A C -1.814 175.832 177.584 0.104 0.000 1.280 2 A CA -0.378 51.694 52.037 0.057 0.000 1.073 2 A CB -0.631 18.391 19.000 0.036 0.000 0.937 2 A HN 0.639 nan 8.150 nan 0.000 0.497 3 H N 2.668 121.737 119.070 -0.000 0.000 2.481 3 H HA 0.638 5.194 4.556 -0.000 0.000 0.333 3 H C 0.595 175.923 175.328 -0.000 0.000 1.066 3 H CA 0.050 56.098 56.048 -0.000 0.000 1.209 3 H CB 1.046 30.808 29.762 -0.000 0.000 1.445 3 H HN 0.697 nan 8.280 nan 0.000 0.488 4 K N 3.310 123.766 120.400 0.093 0.000 2.782 4 K HA 0.211 4.531 4.320 -0.000 0.000 0.193 4 K C 0.295 176.872 176.600 -0.039 0.000 1.592 4 K CA -0.394 55.859 56.287 -0.057 0.000 1.247 4 K CB 1.022 33.515 32.500 -0.011 0.000 1.691 4 K HN 0.467 nan 8.250 nan 0.000 0.605 5 K N 0.017 120.468 120.400 0.085 0.000 2.073 5 K HA 0.357 4.677 4.320 -0.000 0.000 0.311 5 K C -1.314 175.348 176.600 0.104 0.000 1.378 5 K CA 0.115 56.450 56.287 0.080 0.000 0.724 5 K CB 1.190 33.708 32.500 0.029 0.000 3.414 5 K HN 0.285 nan 8.250 nan 0.000 1.155 6 G N 1.330 110.165 108.800 0.058 0.000 2.277 6 G HA2 0.263 4.223 3.960 -0.000 0.000 0.272 6 G HA3 0.263 4.223 3.960 -0.000 0.000 0.272 6 G C -1.886 173.030 174.900 0.026 0.000 1.692 6 G CA -0.757 44.368 45.100 0.041 0.000 0.926 6 G HN 0.209 nan 8.290 nan 0.000 0.720 7 L N 0.833 122.067 121.223 0.018 0.000 2.483 7 L HA 0.556 4.896 4.340 -0.000 0.000 0.275 7 L C 1.597 178.474 176.870 0.011 0.000 1.220 7 L CA 1.774 56.621 54.840 0.013 0.000 0.833 7 L CB 1.146 43.210 42.059 0.009 0.000 1.102 7 L HN 1.177 nan 8.230 nan 0.000 0.490 8 G N -0.967 107.839 108.800 0.009 0.000 4.750 8 G HA2 0.044 4.004 3.960 -0.000 0.000 0.266 8 G HA3 0.044 4.004 3.960 -0.000 0.000 0.266 8 G C 0.012 174.916 174.900 0.005 0.000 1.000 8 G CA 0.211 45.315 45.100 0.008 0.000 0.776 8 G HN 0.563 nan 8.290 nan 0.000 0.357 9 S N 1.836 117.539 115.700 0.005 0.000 4.175 9 S HA 0.288 4.758 4.470 -0.000 0.000 0.193 9 S C 1.446 176.048 174.600 0.002 0.000 1.373 9 S CA 0.339 58.541 58.200 0.003 0.000 0.908 9 S CB -0.407 62.794 63.200 0.003 0.000 1.547 9 S HN 0.400 nan 8.310 nan 0.000 0.440 10 T N 0.914 115.469 114.554 0.002 0.000 6.226 10 T HA 0.078 4.428 4.350 -0.000 0.000 0.387 10 T C 0.476 175.176 174.700 0.001 0.000 0.840 10 T CA 0.172 62.273 62.100 0.001 0.000 0.988 10 T CB -0.398 68.470 68.868 0.001 0.000 0.954 10 T HN 0.913 nan 8.240 nan 0.000 0.284 11 R N -0.409 120.091 120.500 0.000 0.000 3.737 11 R HA 0.506 4.846 4.340 -0.000 0.000 0.240 11 R C -1.929 174.370 176.300 -0.001 0.000 1.044 11 R CA -0.697 55.403 56.100 -0.000 0.000 1.164 11 R CB -0.089 30.210 30.300 -0.001 0.000 1.244 11 R HN 0.423 nan 8.270 nan 0.000 0.537 12 N N 0.944 119.643 118.700 -0.001 0.000 2.453 12 N HA 0.183 4.923 4.740 -0.000 0.000 0.267 12 N C -0.667 174.841 175.510 -0.002 0.000 1.482 12 N CA 0.199 53.248 53.050 -0.002 0.000 0.841 12 N CB 1.594 40.080 38.487 -0.002 0.000 1.408 12 N HN 0.808 nan 8.380 nan 0.000 0.490 13 G N 1.741 110.540 108.800 -0.002 0.000 2.778 13 G HA2 0.194 4.154 3.960 -0.000 0.000 0.287 13 G HA3 0.194 4.154 3.960 -0.000 0.000 0.287 13 G C -0.252 174.646 174.900 -0.003 0.000 0.747 13 G CA -0.114 44.984 45.100 -0.002 0.000 1.961 13 G HN 0.056 nan 8.290 nan 0.000 0.539 14 R N 2.276 122.774 120.500 -0.003 0.000 2.510 14 R HA 0.409 4.749 4.340 -0.000 0.000 0.294 14 R C -2.039 174.258 176.300 -0.004 0.000 1.056 14 R CA -0.998 55.100 56.100 -0.004 0.000 0.918 14 R CB 1.629 31.926 30.300 -0.005 0.000 1.187 14 R HN 0.222 nan 8.270 nan 0.000 0.437 15 D N 0.878 121.275 120.400 -0.004 0.000 2.736 15 D HA 0.123 4.763 4.640 -0.000 0.000 0.243 15 D C -0.596 175.701 176.300 -0.005 0.000 1.304 15 D CA -0.406 53.592 54.000 -0.004 0.000 0.934 15 D CB 1.892 42.690 40.800 -0.003 0.000 1.382 15 D HN 0.460 nan 8.370 nan 0.000 0.571 16 S N 1.708 117.404 115.700 -0.006 0.000 2.455 16 S HA 0.300 4.770 4.470 -0.000 0.000 0.278 16 S C 0.248 174.845 174.600 -0.005 0.000 1.216 16 S CA -0.802 57.394 58.200 -0.007 0.000 1.055 16 S CB 1.230 64.425 63.200 -0.009 0.000 0.939 16 S HN 0.352 nan 8.310 nan 0.000 0.494 17 Q N 3.430 123.227 119.800 -0.005 0.000 2.394 17 Q HA 0.572 4.912 4.340 -0.000 0.000 0.248 17 Q C 0.416 176.414 176.000 -0.002 0.000 0.992 17 Q CA 0.216 56.018 55.803 -0.003 0.000 0.888 17 Q CB 0.575 29.312 28.738 -0.002 0.000 1.257 17 Q HN 1.033 nan 8.270 nan 0.000 0.462 18 A N 3.008 125.828 122.820 -0.000 0.000 2.677 18 A HA 0.193 4.513 4.320 -0.000 0.000 0.238 18 A C -0.088 177.497 177.584 0.001 0.000 1.157 18 A CA 1.215 53.253 52.037 0.001 0.000 0.879 18 A CB -0.093 18.909 19.000 0.003 0.000 1.054 18 A HN 0.797 nan 8.150 nan 0.000 0.521 19 K N -0.717 119.685 120.400 0.003 0.000 2.639 19 K HA 0.370 4.690 4.320 -0.000 0.000 0.279 19 K C -0.233 176.373 176.600 0.010 0.000 0.976 19 K CA -0.894 55.396 56.287 0.005 0.000 0.861 19 K CB 0.761 33.261 32.500 -0.000 0.000 1.436 19 K HN 0.659 nan 8.250 nan 0.000 0.400 20 R N 1.443 121.952 120.500 0.015 0.000 1.222 20 R HA 0.576 4.916 4.340 -0.000 0.000 0.089 20 R C 0.279 176.597 176.300 0.030 0.000 1.314 20 R CA -0.187 55.926 56.100 0.022 0.000 2.025 20 R CB -1.521 28.794 30.300 0.024 0.000 0.991 20 R HN 0.744 nan 8.270 nan 0.000 0.686 21 L N -2.996 118.254 121.223 0.045 0.000 0.632 21 L HA 0.066 4.406 4.340 -0.000 0.000 0.356 21 L C 0.010 176.933 176.870 0.089 0.000 0.970 21 L CA 1.029 55.912 54.840 0.071 0.000 1.223 21 L CB -0.838 41.254 42.059 0.056 0.000 0.087 21 L HN 0.997 nan 8.230 nan 0.000 0.098 22 G N -0.635 108.258 108.800 0.154 0.000 2.434 22 G HA2 0.125 4.085 3.960 -0.000 0.000 0.671 22 G HA3 0.125 4.085 3.960 -0.000 0.000 0.671 22 G C -0.885 174.172 174.900 0.261 0.000 1.280 22 G CA -0.552 44.666 45.100 0.196 0.000 0.975 22 G HN 1.442 nan 8.290 nan 0.000 0.510 23 V N 1.359 121.417 119.914 0.241 0.000 2.302 23 V HA 0.296 4.416 4.120 -0.000 0.000 0.244 23 V C 0.750 176.877 176.094 0.055 0.000 1.160 23 V CA 0.822 63.230 62.300 0.179 0.000 1.127 23 V CB 0.149 32.093 31.823 0.202 0.000 1.253 23 V HN 0.504 nan 8.190 nan 0.000 0.496 24 K N 5.042 125.427 120.400 -0.025 0.000 2.901 24 K HA 0.539 4.859 4.320 -0.000 0.000 0.199 24 K C -0.587 175.871 176.600 -0.236 0.000 1.140 24 K CA -0.591 55.629 56.287 -0.112 0.000 1.030 24 K CB 0.522 32.984 32.500 -0.064 0.000 1.437 24 K HN 0.327 nan 8.250 nan 0.000 0.552 25 R N 1.117 121.424 120.500 -0.323 0.000 4.828 25 R HA 0.036 4.376 4.340 -0.000 0.000 0.253 25 R C -1.716 174.477 176.300 -0.179 0.000 1.005 25 R CA -0.773 55.071 56.100 -0.427 0.000 1.405 25 R CB -0.295 29.853 30.300 -0.253 0.000 1.224 25 R HN 0.241 nan 8.270 nan 0.000 0.617 26 Y N 0.028 120.399 120.300 0.117 0.000 2.316 26 Y HA 0.492 5.042 4.550 -0.000 0.000 0.331 26 Y C 1.075 177.115 175.900 0.235 0.000 1.083 26 Y CA -1.462 56.778 58.100 0.233 0.000 1.206 26 Y CB 0.362 38.908 38.460 0.144 0.000 1.195 26 Y HN 0.471 nan 8.280 nan 0.000 0.497 27 E N 2.007 122.664 120.200 0.762 0.000 3.142 27 E HA 0.174 4.524 4.350 -0.000 0.000 0.276 27 E C 1.116 177.861 176.600 0.243 0.000 0.887 27 E CA 1.861 58.586 56.400 0.542 0.000 0.975 27 E CB -0.234 29.782 29.700 0.526 0.000 0.937 27 E HN 0.947 nan 8.360 nan 0.000 0.516 28 G N 3.712 112.593 108.800 0.134 0.000 3.031 28 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.289 28 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.289 28 G C 0.018 174.955 174.900 0.062 0.000 1.393 28 G CA 0.210 45.357 45.100 0.078 0.000 1.010 28 G HN 0.949 nan 8.290 nan 0.000 0.579 29 Q N 0.095 119.938 119.800 0.072 0.000 2.903 29 Q HA -0.047 4.293 4.340 -0.000 0.000 0.330 29 Q C 1.025 177.059 176.000 0.058 0.000 1.625 29 Q CA 0.884 56.731 55.803 0.074 0.000 0.537 29 Q CB 0.009 28.840 28.738 0.156 0.000 1.333 29 Q HN 1.924 nan 8.270 nan 0.000 0.591 30 V N 1.858 121.801 119.914 0.048 0.000 2.452 30 V HA 0.245 4.365 4.120 -0.000 0.000 0.286 30 V C 0.201 176.316 176.094 0.036 0.000 0.995 30 V CA 0.300 62.621 62.300 0.034 0.000 1.116 30 V CB 0.325 32.166 31.823 0.030 0.000 0.954 30 V HN 0.437 nan 8.190 nan 0.000 0.473 31 V N 6.415 126.338 119.914 0.016 0.000 2.482 31 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 31 V C -0.024 176.073 176.094 0.005 0.000 1.026 31 V CA -0.698 61.606 62.300 0.007 0.000 0.856 31 V CB 1.643 33.454 31.823 -0.020 0.000 1.001 31 V HN 1.022 nan 8.190 nan 0.000 0.424 32 R N 4.716 125.223 120.500 0.012 0.000 2.598 32 R HA 0.820 5.160 4.340 -0.000 0.000 0.279 32 R C 0.348 176.663 176.300 0.025 0.000 0.984 32 R CA -0.137 55.973 56.100 0.015 0.000 0.999 32 R CB 1.870 32.178 30.300 0.013 0.000 1.114 32 R HN 0.968 nan 8.270 nan 0.000 0.493 33 A N 0.694 123.534 122.820 0.034 0.000 2.555 33 A HA 0.341 4.661 4.320 -0.000 0.000 0.233 33 A C 1.298 178.899 177.584 0.029 0.000 1.060 33 A CA 1.085 53.157 52.037 0.059 0.000 0.759 33 A CB -0.498 18.535 19.000 0.055 0.000 0.995 33 A HN 0.946 nan 8.150 nan 0.000 0.506 34 G N 1.303 110.116 108.800 0.023 0.000 2.258 34 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.233 34 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.233 34 G C 0.127 175.025 174.900 -0.003 0.000 1.006 34 G CA 0.319 45.405 45.100 -0.024 0.000 0.620 34 G HN 1.015 nan 8.290 nan 0.000 0.511 35 N N 0.873 119.585 118.700 0.021 0.000 2.472 35 N HA 0.564 5.304 4.740 -0.000 0.000 0.277 35 N C 0.036 175.563 175.510 0.028 0.000 1.081 35 N CA -0.424 52.635 53.050 0.015 0.000 0.973 35 N CB 2.039 40.532 38.487 0.010 0.000 1.105 35 N HN 0.422 nan 8.380 nan 0.000 0.470 36 I N 2.790 123.370 120.570 0.017 0.000 2.823 36 I HA 0.051 4.221 4.170 -0.000 0.000 0.290 36 I C 0.519 176.617 176.117 -0.032 0.000 1.091 36 I CA -0.322 60.993 61.300 0.026 0.000 1.365 36 I CB 0.787 38.801 38.000 0.023 0.000 1.427 36 I HN 0.584 nan 8.210 nan 0.000 0.583 37 L N 6.484 127.673 121.223 -0.057 0.000 2.630 37 L HA 0.353 4.693 4.340 -0.000 0.000 0.180 37 L C -0.277 176.494 176.870 -0.166 0.000 1.221 37 L CA -0.006 54.743 54.840 -0.152 0.000 0.853 37 L CB -0.646 41.284 42.059 -0.215 0.000 1.172 37 L HN 0.479 nan 8.230 nan 0.000 0.508 38 V N -1.538 118.273 119.914 -0.172 0.000 2.891 38 V HA 0.558 4.678 4.120 -0.000 0.000 0.304 38 V C -1.083 175.083 176.094 0.120 0.000 1.171 38 V CA -0.863 61.366 62.300 -0.120 0.000 0.943 38 V CB 1.927 33.373 31.823 -0.629 0.000 1.037 38 V HN 0.254 nan 8.190 nan 0.000 0.427 39 R N 2.707 123.354 120.500 0.244 0.000 2.460 39 R HA 0.756 5.096 4.340 -0.000 0.000 0.303 39 R C -0.579 175.921 176.300 0.333 0.000 0.968 39 R CA -0.541 55.714 56.100 0.258 0.000 0.889 39 R CB 1.972 32.363 30.300 0.153 0.000 1.123 39 R HN 0.971 nan 8.270 nan 0.000 0.455 40 Q N 1.239 121.209 119.800 0.282 0.000 2.423 40 Q HA 0.492 4.832 4.340 -0.000 0.000 0.278 40 Q C -0.359 175.667 176.000 0.043 0.000 1.097 40 Q CA -1.153 54.690 55.803 0.068 0.000 0.809 40 Q CB 2.225 30.918 28.738 -0.076 0.000 1.391 40 Q HN 0.214 nan 8.270 nan 0.000 0.428 41 R N 0.854 121.304 120.500 -0.083 0.000 2.831 41 R HA 0.386 4.726 4.340 -0.000 0.000 0.337 41 R C -0.359 175.770 176.300 -0.285 0.000 1.200 41 R CA 0.482 56.474 56.100 -0.179 0.000 1.088 41 R CB 0.929 31.146 30.300 -0.138 0.000 1.397 41 R HN 0.944 nan 8.270 nan 0.000 0.581 42 G N -0.928 107.754 108.800 -0.196 0.000 3.349 42 G HA2 0.058 4.018 3.960 -0.000 0.000 0.155 42 G HA3 0.058 4.018 3.960 -0.000 0.000 0.155 42 G C -0.530 174.468 174.900 0.163 0.000 1.219 42 G CA 0.001 45.022 45.100 -0.132 0.000 1.356 42 G HN 0.033 nan 8.290 nan 0.000 0.687 43 T N 0.510 115.084 114.554 0.033 0.000 4.519 43 T HA 0.229 4.579 4.350 -0.000 0.000 0.261 43 T C 0.651 175.298 174.700 -0.087 0.000 0.931 43 T CA -0.465 61.664 62.100 0.049 0.000 1.158 43 T CB 0.617 69.534 68.868 0.082 0.000 0.926 43 T HN 0.385 nan 8.240 nan 0.000 0.504 44 R N 1.274 121.628 120.500 -0.243 0.000 2.359 44 R HA 0.290 4.630 4.340 -0.000 0.000 0.231 44 R C -0.764 175.462 176.300 -0.123 0.000 0.913 44 R CA 0.033 55.961 56.100 -0.286 0.000 1.075 44 R CB 0.133 30.145 30.300 -0.480 0.000 1.087 44 R HN 0.407 nan 8.270 nan 0.000 0.515 45 F N 2.951 122.858 119.950 -0.072 0.000 2.676 45 F HA 0.345 4.872 4.527 0.000 0.000 0.371 45 F C -0.265 175.427 175.800 -0.179 0.000 1.141 45 F CA -1.343 56.599 58.000 -0.096 0.000 1.133 45 F CB 1.134 40.117 39.000 -0.029 0.000 1.376 45 F HN -0.266 nan 8.300 nan 0.000 0.491 46 K N 2.562 122.877 120.400 -0.142 0.000 2.264 46 K HA 0.357 4.677 4.320 -0.000 0.000 0.277 46 K C -2.999 173.531 176.600 -0.118 0.000 1.067 46 K CA -2.484 53.629 56.287 -0.290 0.000 0.900 46 K CB 0.858 32.764 32.500 -0.990 0.000 1.124 46 K HN 0.173 nan 8.250 nan 0.000 0.469 47 P HA -0.014 nan 4.420 nan 0.000 0.257 47 P C 0.271 177.442 177.300 -0.215 0.000 1.227 47 P CA 0.428 63.410 63.100 -0.197 0.000 0.981 47 P CB 0.375 31.933 31.700 -0.236 0.000 1.044 48 G N 3.240 111.793 108.800 -0.412 0.000 2.543 48 G HA2 0.244 4.204 3.960 -0.000 0.000 0.267 48 G HA3 0.244 4.204 3.960 -0.000 0.000 0.267 48 G C -0.547 173.743 174.900 -1.015 0.000 1.406 48 G CA -0.804 43.719 45.100 -0.963 0.000 1.048 48 G HN 0.249 nan 8.290 nan 0.000 0.548 49 K N 1.155 120.915 120.400 -1.067 0.000 2.491 49 K HA -0.011 4.309 4.320 -0.000 0.000 0.279 49 K C 0.087 176.564 176.600 -0.206 0.000 1.026 49 K CA 0.650 56.779 56.287 -0.262 0.000 1.070 49 K CB 0.158 32.737 32.500 0.131 0.000 0.887 49 K HN 0.544 nan 8.250 nan 0.000 0.481 50 N N -0.952 117.656 118.700 -0.153 0.000 2.909 50 N HA -0.164 4.576 4.740 -0.000 0.000 0.242 50 N C -0.764 174.625 175.510 -0.202 0.000 0.975 50 N CA 0.938 53.916 53.050 -0.120 0.000 0.921 50 N CB -1.396 37.058 38.487 -0.055 0.000 1.112 50 N HN 0.240 nan 8.380 nan 0.000 0.581 51 V N 1.041 120.773 119.914 -0.303 0.000 2.320 51 V HA 0.563 4.683 4.120 -0.000 0.000 0.265 51 V C 1.255 177.013 176.094 -0.560 0.000 1.048 51 V CA -0.374 61.690 62.300 -0.393 0.000 0.865 51 V CB 1.100 32.703 31.823 -0.367 0.000 1.043 51 V HN 0.278 nan 8.190 nan 0.000 0.474 52 G N 4.518 112.709 108.800 -1.015 0.000 2.333 52 G HA2 0.494 4.454 3.960 -0.000 0.000 0.290 52 G HA3 0.494 4.454 3.960 -0.000 0.000 0.290 52 G C -0.465 173.456 174.900 -1.633 0.000 1.150 52 G CA -0.551 43.423 45.100 -1.877 0.000 0.895 52 G HN 0.551 nan 8.290 nan 0.000 0.444 53 M N 3.891 123.096 119.600 -0.660 0.000 2.111 53 M HA 0.436 4.916 4.480 -0.000 0.000 0.351 53 M C 0.751 177.085 176.300 0.058 0.000 1.214 53 M CA -1.190 53.949 55.300 -0.268 0.000 1.120 53 M CB 0.418 32.882 32.600 -0.226 0.000 1.443 53 M HN 0.435 nan 8.290 nan 0.000 0.429 54 G N 4.331 113.337 108.800 0.343 0.000 2.491 54 G HA2 0.174 4.134 3.960 -0.000 0.000 0.242 54 G HA3 0.174 4.134 3.960 -0.000 0.000 0.242 54 G C 0.091 175.063 174.900 0.120 0.000 1.266 54 G CA -0.789 44.523 45.100 0.352 0.000 0.844 54 G HN 0.739 nan 8.290 nan 0.000 0.571 55 R N 1.918 122.468 120.500 0.083 0.000 4.885 55 R HA -0.002 4.338 4.340 -0.000 0.000 0.170 55 R C 0.083 176.446 176.300 0.104 0.000 2.294 55 R CA 0.772 56.900 56.100 0.047 0.000 1.799 55 R CB -0.854 29.471 30.300 0.042 0.000 1.269 55 R HN 0.827 nan 8.270 nan 0.000 0.786 56 D N -1.830 118.660 120.400 0.151 0.000 2.788 56 D HA -0.104 4.536 4.640 -0.000 0.000 0.447 56 D C -0.423 176.224 176.300 0.578 0.000 1.215 56 D CA -0.530 53.677 54.000 0.344 0.000 1.028 56 D CB -0.656 40.263 40.800 0.198 0.000 1.694 56 D HN 0.082 nan 8.370 nan 0.000 0.352 57 F N 0.546 120.533 119.950 0.063 0.000 3.030 57 F HA -0.140 4.387 4.527 0.000 0.000 0.309 57 F C -0.362 175.497 175.800 0.099 0.000 0.941 57 F CA 0.705 58.745 58.000 0.066 0.000 1.082 57 F CB -2.603 36.420 39.000 0.038 0.000 1.113 57 F HN -0.009 nan 8.300 nan 0.000 0.716 58 T N 1.980 116.668 114.554 0.223 0.000 2.892 58 T HA 0.539 4.889 4.350 -0.000 0.000 0.311 58 T C 0.091 174.891 174.700 0.167 0.000 1.033 58 T CA -0.554 61.665 62.100 0.199 0.000 0.991 58 T CB 1.074 70.049 68.868 0.179 0.000 0.981 58 T HN 0.159 nan 8.240 nan 0.000 0.457 59 L N 5.547 126.820 121.223 0.084 0.000 2.418 59 L HA 0.453 4.793 4.340 -0.000 0.000 0.274 59 L C -0.292 176.576 176.870 -0.003 0.000 1.135 59 L CA -0.367 54.431 54.840 -0.070 0.000 0.870 59 L CB -0.024 41.928 42.059 -0.179 0.000 1.154 59 L HN 0.612 nan 8.230 nan 0.000 0.462 60 F N 2.075 121.980 119.950 -0.076 0.000 2.532 60 F HA 0.743 5.270 4.527 -0.000 0.000 0.321 60 F C 0.116 175.868 175.800 -0.079 0.000 1.089 60 F CA -1.515 56.442 58.000 -0.071 0.000 0.926 60 F CB 1.085 40.057 39.000 -0.048 0.000 1.168 60 F HN 0.398 nan 8.300 nan 0.000 0.459 61 A N 4.610 127.548 122.820 0.196 0.000 2.496 61 A HA 0.195 4.515 4.320 -0.000 0.000 0.278 61 A C 0.856 178.580 177.584 0.234 0.000 1.137 61 A CA -0.185 51.913 52.037 0.102 0.000 0.805 61 A CB -0.510 18.523 19.000 0.055 0.000 1.077 61 A HN 1.136 nan 8.150 nan 0.000 0.513 62 L N 3.803 125.105 121.223 0.132 0.000 2.446 62 L HA 0.208 4.548 4.340 -0.000 0.000 0.219 62 L C 0.585 177.506 176.870 0.085 0.000 1.116 62 L CA 0.916 55.858 54.840 0.171 0.000 0.844 62 L CB 0.097 42.150 42.059 -0.010 0.000 0.970 62 L HN 0.661 nan 8.230 nan 0.000 0.457 63 V N -4.125 115.813 119.914 0.039 0.000 3.084 63 V HA 0.507 4.627 4.120 -0.000 0.000 0.311 63 V C -1.395 174.709 176.094 0.017 0.000 1.311 63 V CA -0.947 61.367 62.300 0.023 0.000 1.062 63 V CB 1.613 33.441 31.823 0.008 0.000 1.113 63 V HN -0.077 nan 8.190 nan 0.000 0.468 64 D N 0.342 120.749 120.400 0.012 0.000 2.473 64 D HA 0.741 5.381 4.640 -0.000 0.000 0.226 64 D C 0.106 176.409 176.300 0.005 0.000 1.089 64 D CA 0.917 54.923 54.000 0.009 0.000 0.883 64 D CB 0.683 41.489 40.800 0.009 0.000 1.029 64 D HN 1.161 nan 8.370 nan 0.000 0.517 65 G N 0.596 109.396 108.800 0.000 0.000 2.827 65 G HA2 0.509 4.469 3.960 -0.000 0.000 0.296 65 G HA3 0.509 4.469 3.960 -0.000 0.000 0.296 65 G C -1.353 173.543 174.900 -0.006 0.000 1.362 65 G CA -0.429 44.670 45.100 -0.002 0.000 0.809 65 G HN 0.314 nan 8.290 nan 0.000 0.522 66 V N -0.339 119.570 119.914 -0.008 0.000 2.834 66 V HA 0.421 4.541 4.120 -0.000 0.000 0.313 66 V C 0.474 176.545 176.094 -0.038 0.000 1.060 66 V CA -0.603 61.691 62.300 -0.009 0.000 0.989 66 V CB 1.965 33.791 31.823 0.004 0.000 1.041 66 V HN 0.579 nan 8.190 nan 0.000 0.459 67 V N 4.117 123.998 119.914 -0.055 0.000 2.500 67 V HA -0.005 4.115 4.120 -0.000 0.000 0.267 67 V C 0.182 176.169 176.094 -0.178 0.000 0.977 67 V CA 0.407 62.612 62.300 -0.158 0.000 1.151 67 V CB -0.596 31.151 31.823 -0.127 0.000 1.013 67 V HN 0.775 nan 8.190 nan 0.000 0.467 68 E N 4.531 124.618 120.200 -0.188 0.000 2.079 68 E HA 0.371 4.721 4.350 -0.000 0.000 0.252 68 E C -0.399 176.131 176.600 -0.117 0.000 0.992 68 E CA -0.337 56.006 56.400 -0.094 0.000 0.829 68 E CB 0.272 29.965 29.700 -0.012 0.000 1.158 68 E HN 0.498 nan 8.360 nan 0.000 0.435 69 F N 1.809 121.773 119.950 0.023 0.000 2.519 69 F HA 0.042 4.569 4.527 0.000 0.000 0.375 69 F C 1.336 177.161 175.800 0.041 0.000 1.084 69 F CA 0.158 58.175 58.000 0.027 0.000 1.147 69 F CB 0.657 39.672 39.000 0.026 0.000 1.088 69 F HN 0.285 nan 8.300 nan 0.000 0.555 70 Q N 3.669 123.605 119.800 0.226 0.000 2.923 70 Q HA 0.098 4.438 4.340 -0.000 0.000 0.363 70 Q C -0.786 175.347 176.000 0.223 0.000 1.159 70 Q CA -0.605 55.298 55.803 0.167 0.000 1.073 70 Q CB -0.084 28.733 28.738 0.131 0.000 1.364 70 Q HN 0.462 nan 8.270 nan 0.000 0.466 71 D N 2.375 122.895 120.400 0.201 0.000 2.501 71 D HA -0.080 4.560 4.640 -0.000 0.000 0.268 71 D C 0.061 176.455 176.300 0.156 0.000 1.361 71 D CA 0.158 54.264 54.000 0.177 0.000 1.258 71 D CB 0.387 41.260 40.800 0.121 0.000 1.136 71 D HN 0.212 nan 8.370 nan 0.000 0.528 72 R N 1.654 122.296 120.500 0.236 0.000 3.907 72 R HA 0.151 4.491 4.340 -0.000 0.000 0.241 72 R C 1.528 177.912 176.300 0.140 0.000 1.784 72 R CA -0.133 56.067 56.100 0.167 0.000 1.509 72 R CB -0.793 29.623 30.300 0.194 0.000 1.275 72 R HN 0.558 nan 8.270 nan 0.000 0.642 73 G N 2.303 111.171 108.800 0.114 0.000 2.530 73 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.405 73 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.405 73 G C 0.980 175.944 174.900 0.107 0.000 1.363 73 G CA 1.022 46.174 45.100 0.086 0.000 0.927 73 G HN 0.514 nan 8.290 nan 0.000 0.525 74 R N -0.662 119.884 120.500 0.077 0.000 2.257 74 R HA -0.154 4.186 4.340 -0.000 0.000 0.265 74 R C 2.200 178.567 176.300 0.113 0.000 1.191 74 R CA 2.622 58.770 56.100 0.078 0.000 1.010 74 R CB -1.419 28.911 30.300 0.050 0.000 0.883 74 R HN 0.564 nan 8.270 nan 0.000 0.473 75 L N -1.188 120.120 121.223 0.140 0.000 2.156 75 L HA 0.272 4.612 4.340 -0.000 0.000 0.208 75 L C 1.259 178.369 176.870 0.400 0.000 1.095 75 L CA 1.310 56.261 54.840 0.184 0.000 0.770 75 L CB -0.796 41.296 42.059 0.054 0.000 0.914 75 L HN 0.611 nan 8.230 nan 0.000 0.439 76 G N -1.298 107.799 108.800 0.494 0.000 2.350 76 G HA2 0.099 4.059 3.960 -0.000 0.000 0.305 76 G HA3 0.099 4.059 3.960 -0.000 0.000 0.305 76 G C -1.282 173.819 174.900 0.334 0.000 1.479 76 G CA -1.161 44.161 45.100 0.370 0.000 0.949 76 G HN -0.109 nan 8.290 nan 0.000 0.651 77 R N 0.743 121.264 120.500 0.035 0.000 2.387 77 R HA 0.264 4.604 4.340 -0.000 0.000 0.321 77 R C -0.878 175.412 176.300 -0.017 0.000 1.174 77 R CA 0.150 56.323 56.100 0.123 0.000 1.002 77 R CB -0.412 29.994 30.300 0.175 0.000 1.028 77 R HN 0.442 nan 8.270 nan 0.000 0.482 78 Y N 0.458 120.855 120.300 0.163 0.000 2.457 78 Y HA 0.466 5.016 4.550 -0.000 0.000 0.333 78 Y C 0.749 176.764 175.900 0.190 0.000 1.119 78 Y CA -0.973 57.225 58.100 0.164 0.000 1.143 78 Y CB 1.714 40.285 38.460 0.186 0.000 1.230 78 Y HN 0.195 nan 8.280 nan 0.000 0.469 79 V N -1.190 118.891 119.914 0.277 0.000 3.007 79 V HA 0.670 4.790 4.120 -0.000 0.000 0.311 79 V C -0.963 175.271 176.094 0.234 0.000 1.120 79 V CA -0.870 61.553 62.300 0.204 0.000 0.980 79 V CB 2.352 34.144 31.823 -0.052 0.000 1.033 79 V HN 0.923 nan 8.190 nan 0.000 0.429 80 H N 0.075 119.097 119.070 -0.080 0.000 2.960 80 H HA 0.786 5.342 4.556 -0.000 0.000 0.338 80 H C -1.599 173.663 175.328 -0.110 0.000 1.261 80 H CA -0.844 55.156 56.048 -0.080 0.000 1.136 80 H CB 2.602 32.341 29.762 -0.038 0.000 1.875 80 H HN 0.599 nan 8.280 nan 0.000 0.550 81 V N 1.743 121.685 119.914 0.046 0.000 2.555 81 V HA 0.344 4.464 4.120 -0.000 0.000 0.302 81 V C 0.196 176.302 176.094 0.019 0.000 1.038 81 V CA -0.856 61.439 62.300 -0.008 0.000 0.887 81 V CB 1.835 33.638 31.823 -0.033 0.000 0.991 81 V HN 0.514 nan 8.190 nan 0.000 0.434 82 R N 3.885 124.388 120.500 0.005 0.000 2.540 82 R HA 0.445 4.785 4.340 -0.000 0.000 0.287 82 R C -2.772 173.532 176.300 0.006 0.000 0.980 82 R CA -2.651 53.455 56.100 0.010 0.000 0.966 82 R CB 1.831 32.133 30.300 0.004 0.000 1.106 82 R HN 0.361 nan 8.270 nan 0.000 0.480 83 P HA -0.116 nan 4.420 nan 0.000 0.243 83 P C 0.273 177.577 177.300 0.005 0.000 1.134 83 P CA 0.266 63.370 63.100 0.007 0.000 1.109 83 P CB -0.092 31.612 31.700 0.007 0.000 1.140 84 L N 2.420 123.646 121.223 0.005 0.000 6.057 84 L HA -0.282 4.058 4.340 -0.000 0.000 0.053 84 L C 0.658 177.531 176.870 0.005 0.000 1.767 84 L CA 2.314 57.157 54.840 0.005 0.000 1.858 84 L CB -1.385 40.677 42.059 0.005 0.000 2.520 84 L HN 0.434 nan 8.230 nan 0.000 0.944 85 A N 0.000 122.823 122.820 0.005 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.040 52.037 0.004 0.000 0.836 85 A CB 0.000 19.003 19.000 0.005 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486