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 3dwm_1_B DATA FIRST_RESID 2 DATA SEQUENCE NVTVSIPTIL RPHTGGQKSV SASGDTLGAV ISDLEANYSG ISERLMDPSS DATA SEQUENCE PGKLHRFVNI YVNDEDVRFS GGLATAIADG DSVTILPAV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.523 175.510 0.022 0.000 1.280 2 N CA 0.000 53.062 53.050 0.020 0.000 0.885 2 N CB 0.000 38.500 38.487 0.022 0.000 1.341 3 V N -0.921 119.009 119.914 0.026 0.000 3.001 3 V HA 0.954 5.075 4.120 0.001 0.000 0.314 3 V C -0.021 176.092 176.094 0.031 0.000 1.099 3 V CA -0.182 62.134 62.300 0.027 0.000 0.989 3 V CB 1.758 33.596 31.823 0.026 0.000 1.040 3 V HN 1.110 nan 8.190 nan 0.000 0.434 4 T N 3.640 118.210 114.554 0.027 0.000 2.875 4 T HA 0.706 5.056 4.350 0.001 0.000 0.284 4 T C -0.499 174.216 174.700 0.024 0.000 0.995 4 T CA -0.400 61.715 62.100 0.025 0.000 1.060 4 T CB 1.415 70.294 68.868 0.018 0.000 0.967 4 T HN 0.822 nan 8.240 nan 0.000 0.476 5 V N 2.470 122.395 119.914 0.019 0.000 2.443 5 V HA 0.480 4.600 4.120 0.001 0.000 0.293 5 V C 0.203 176.294 176.094 -0.005 0.000 1.021 5 V CA -0.946 61.361 62.300 0.013 0.000 0.848 5 V CB 1.754 33.587 31.823 0.016 0.000 0.998 5 V HN 0.992 nan 8.190 nan 0.000 0.424 6 S N 6.464 122.163 115.700 -0.001 0.000 2.499 6 S HA 0.562 5.033 4.470 0.001 0.000 0.275 6 S C -0.485 174.106 174.600 -0.016 0.000 1.257 6 S CA -0.505 57.689 58.200 -0.011 0.000 1.050 6 S CB 0.145 63.342 63.200 -0.005 0.000 0.937 6 S HN 0.455 nan 8.310 nan 0.000 0.490 7 I N 7.175 127.726 120.570 -0.032 0.000 2.354 7 I HA 0.470 4.641 4.170 0.001 0.000 0.292 7 I C -2.058 174.044 176.117 -0.026 0.000 0.989 7 I CA -2.797 58.480 61.300 -0.039 0.000 1.188 7 I CB 1.198 39.152 38.000 -0.076 0.000 1.342 7 I HN 0.517 nan 8.210 nan 0.000 0.457 8 P HA 0.201 nan 4.420 nan 0.000 0.278 8 P C 0.912 178.208 177.300 -0.007 0.000 1.258 8 P CA -0.152 62.943 63.100 -0.008 0.000 0.811 8 P CB 0.676 32.377 31.700 0.001 0.000 1.063 9 T N -0.734 113.816 114.554 -0.007 0.000 2.624 9 T HA -0.268 4.082 4.350 0.001 0.000 0.268 9 T C 1.875 176.576 174.700 0.002 0.000 1.041 9 T CA 1.419 63.515 62.100 -0.006 0.000 1.159 9 T CB -1.420 67.443 68.868 -0.008 0.000 0.863 9 T HN 0.338 nan 8.240 nan 0.000 0.434 10 I N 0.770 121.343 120.570 0.006 0.000 2.229 10 I HA -0.165 4.006 4.170 0.001 0.000 0.250 10 I C 2.051 178.199 176.117 0.051 0.000 1.096 10 I CA 1.646 62.956 61.300 0.017 0.000 1.358 10 I CB -0.097 37.909 38.000 0.009 0.000 1.047 10 I HN 0.318 nan 8.210 nan 0.000 0.422 11 L N -0.354 120.900 121.223 0.052 0.000 2.592 11 L HA 0.041 4.381 4.340 0.001 0.000 0.227 11 L C 2.183 179.125 176.870 0.120 0.000 1.127 11 L CA 0.078 54.990 54.840 0.122 0.000 0.884 11 L CB -0.381 41.691 42.059 0.023 0.000 1.065 11 L HN 0.107 nan 8.230 nan 0.000 0.457 12 R N 0.339 120.860 120.500 0.034 0.000 2.241 12 R HA -0.110 4.230 4.340 0.001 0.000 0.224 12 R C -0.654 175.634 176.300 -0.019 0.000 1.101 12 R CA 0.877 56.970 56.100 -0.011 0.000 0.995 12 R CB -1.006 29.278 30.300 -0.027 0.000 0.870 12 R HN 0.313 nan 8.270 nan 0.000 0.463 13 P HA -0.163 nan 4.420 nan 0.000 0.215 13 P C 0.533 177.761 177.300 -0.121 0.000 1.153 13 P CA 1.261 64.296 63.100 -0.109 0.000 0.853 13 P CB -0.021 31.561 31.700 -0.197 0.000 0.788 14 H N -1.054 118.005 119.070 -0.019 0.000 2.489 14 H HA -0.009 4.547 4.556 0.001 0.000 0.293 14 H C 0.970 176.301 175.328 0.005 0.000 1.066 14 H CA 1.828 57.886 56.048 0.015 0.000 1.305 14 H CB -0.608 29.167 29.762 0.022 0.000 1.386 14 H HN 0.269 nan 8.280 nan 0.000 0.551 15 T N -3.136 111.400 114.554 -0.030 0.000 3.215 15 T HA 0.357 4.707 4.350 0.001 0.000 0.271 15 T C 1.326 175.977 174.700 -0.082 0.000 1.012 15 T CA 0.134 62.084 62.100 -0.249 0.000 0.899 15 T CB 0.074 68.640 68.868 -0.505 0.000 1.089 15 T HN 0.412 nan 8.240 nan 0.000 0.552 16 G N 0.929 109.728 108.800 -0.002 0.000 2.273 16 G HA2 0.074 4.035 3.960 0.001 0.000 0.280 16 G HA3 0.074 4.035 3.960 0.001 0.000 0.280 16 G C 1.139 176.029 174.900 -0.016 0.000 1.047 16 G CA 0.195 45.300 45.100 0.008 0.000 0.869 16 G HN 1.808 nan 8.290 nan 0.000 0.502 17 G N -1.724 107.056 108.800 -0.034 0.000 2.180 17 G HA2 -0.316 3.645 3.960 0.001 0.000 0.263 17 G HA3 -0.316 3.645 3.960 0.001 0.000 0.263 17 G C 0.416 175.291 174.900 -0.042 0.000 0.989 17 G CA 1.163 46.242 45.100 -0.035 0.000 0.692 17 G HN 1.166 nan 8.290 nan 0.000 0.526 18 Q N -0.186 119.576 119.800 -0.064 0.000 2.313 18 Q HA 0.343 4.683 4.340 0.001 0.000 0.266 18 Q C 1.723 177.676 176.000 -0.079 0.000 0.989 18 Q CA 0.397 56.159 55.803 -0.069 0.000 0.890 18 Q CB 0.579 29.265 28.738 -0.087 0.000 1.200 18 Q HN 0.635 nan 8.270 nan 0.000 0.396 19 K N -0.028 120.341 120.400 -0.052 0.000 2.365 19 K HA 0.082 4.402 4.320 0.001 0.000 0.197 19 K C 0.392 176.963 176.600 -0.049 0.000 1.042 19 K CA 0.372 56.632 56.287 -0.045 0.000 0.987 19 K CB 0.523 33.005 32.500 -0.029 0.000 0.779 19 K HN 0.227 nan 8.250 nan 0.000 0.484 20 S N 0.703 116.371 115.700 -0.053 0.000 2.572 20 S HA 0.463 4.933 4.470 0.001 0.000 0.274 20 S C -1.182 173.391 174.600 -0.045 0.000 1.150 20 S CA -0.734 57.441 58.200 -0.040 0.000 0.944 20 S CB 1.684 64.873 63.200 -0.018 0.000 1.071 20 S HN 0.228 nan 8.310 nan 0.000 0.479 21 V N 1.417 121.308 119.914 -0.038 0.000 3.078 21 V HA 0.826 4.947 4.120 0.001 0.000 0.311 21 V C 0.004 176.132 176.094 0.056 0.000 1.138 21 V CA -0.864 61.438 62.300 0.005 0.000 1.007 21 V CB 1.530 33.315 31.823 -0.062 0.000 1.045 21 V HN 0.715 nan 8.190 nan 0.000 0.432 22 S N 1.071 116.829 115.700 0.098 0.000 2.565 22 S HA 0.857 5.327 4.470 0.001 0.000 0.274 22 S C 0.068 174.732 174.600 0.108 0.000 1.309 22 S CA 0.469 58.720 58.200 0.085 0.000 1.043 22 S CB 0.666 63.910 63.200 0.073 0.000 0.939 22 S HN 1.861 nan 8.310 nan 0.000 0.504 23 A N 2.814 125.678 122.820 0.074 0.000 2.566 23 A HA 0.943 5.264 4.320 0.001 0.000 0.291 23 A C -0.888 176.720 177.584 0.040 0.000 1.278 23 A CA -0.500 51.578 52.037 0.067 0.000 0.711 23 A CB 1.084 20.130 19.000 0.077 0.000 1.332 23 A HN 1.379 nan 8.150 nan 0.000 0.478 24 S N -1.835 113.883 115.700 0.031 0.000 2.552 24 S HA 0.854 5.325 4.470 0.001 0.000 0.272 24 S C -0.466 174.144 174.600 0.016 0.000 1.150 24 S CA -0.084 58.128 58.200 0.021 0.000 0.849 24 S CB 1.096 64.305 63.200 0.015 0.000 1.113 24 S HN 2.638 nan 8.310 nan 0.000 0.458 25 G N 0.447 109.255 108.800 0.013 0.000 2.340 25 G HA2 0.442 4.402 3.960 0.001 0.000 0.298 25 G HA3 0.442 4.402 3.960 0.001 0.000 0.298 25 G C -1.025 173.880 174.900 0.008 0.000 1.498 25 G CA -0.659 44.446 45.100 0.009 0.000 0.847 25 G HN 0.501 nan 8.290 nan 0.000 0.594 26 D N -0.380 120.023 120.400 0.006 0.000 2.289 26 D HA 0.118 4.758 4.640 0.001 0.000 0.207 26 D C 1.661 177.964 176.300 0.005 0.000 0.966 26 D CA 1.794 55.797 54.000 0.006 0.000 0.868 26 D CB 0.533 41.336 40.800 0.004 0.000 0.943 26 D HN 0.717 nan 8.370 nan 0.000 0.514 27 T N -2.421 112.135 114.554 0.003 0.000 2.916 27 T HA 0.294 4.644 4.350 0.001 0.000 0.292 27 T C 0.904 175.604 174.700 0.000 0.000 1.064 27 T CA -0.834 61.266 62.100 0.000 0.000 1.011 27 T CB 2.021 70.888 68.868 -0.003 0.000 1.152 27 T HN -0.202 nan 8.240 nan 0.000 0.510 28 L N 2.183 123.404 121.223 -0.004 0.000 2.043 28 L HA 0.124 4.464 4.340 0.001 0.000 0.212 28 L C 2.500 179.367 176.870 -0.006 0.000 1.075 28 L CA 2.836 57.672 54.840 -0.006 0.000 0.752 28 L CB -1.412 40.637 42.059 -0.017 0.000 0.891 28 L HN 1.009 nan 8.230 nan 0.000 0.432 29 G N -1.081 107.714 108.800 -0.009 0.000 2.476 29 G HA2 -0.321 3.639 3.960 0.001 0.000 0.218 29 G HA3 -0.321 3.639 3.960 0.001 0.000 0.218 29 G C 1.583 176.482 174.900 -0.003 0.000 1.164 29 G CA 1.070 46.166 45.100 -0.008 0.000 0.768 29 G HN 0.679 nan 8.290 nan 0.000 0.560 30 A N -0.291 122.529 122.820 -0.000 0.000 1.969 30 A HA 0.192 4.512 4.320 0.001 0.000 0.218 30 A C 2.587 180.176 177.584 0.007 0.000 1.169 30 A CA 1.654 53.693 52.037 0.002 0.000 0.635 30 A CB -0.389 18.612 19.000 0.002 0.000 0.810 30 A HN 0.264 nan 8.150 nan 0.000 0.445 31 V N 0.294 120.215 119.914 0.010 0.000 2.307 31 V HA -0.237 3.883 4.120 0.001 0.000 0.245 31 V C 2.410 178.519 176.094 0.024 0.000 1.045 31 V CA 1.836 64.147 62.300 0.019 0.000 1.024 31 V CB -0.633 31.202 31.823 0.020 0.000 0.651 31 V HN 0.567 nan 8.190 nan 0.000 0.449 32 I N 1.085 121.664 120.570 0.014 0.000 2.118 32 I HA -0.291 3.880 4.170 0.001 0.000 0.241 32 I C 2.721 178.847 176.117 0.015 0.000 1.070 32 I CA 2.212 63.519 61.300 0.012 0.000 1.327 32 I CB -0.606 37.394 38.000 -0.001 0.000 1.034 32 I HN 0.511 nan 8.210 nan 0.000 0.405 33 S N -0.183 115.522 115.700 0.008 0.000 2.423 33 S HA -0.232 4.239 4.470 0.001 0.000 0.231 33 S C 1.622 176.227 174.600 0.007 0.000 1.014 33 S CA 1.582 59.786 58.200 0.006 0.000 0.965 33 S CB -0.368 62.833 63.200 0.001 0.000 0.785 33 S HN 0.455 nan 8.310 nan 0.000 0.495 34 D N 1.543 121.950 120.400 0.012 0.000 2.097 34 D HA -0.023 4.617 4.640 0.001 0.000 0.197 34 D C 1.880 178.192 176.300 0.020 0.000 0.984 34 D CA 1.305 55.310 54.000 0.008 0.000 0.826 34 D CB -0.403 40.406 40.800 0.014 0.000 0.973 34 D HN 0.457 nan 8.370 nan 0.000 0.460 35 L N 0.106 121.371 121.223 0.070 0.000 2.127 35 L HA -0.149 4.192 4.340 0.001 0.000 0.211 35 L C 2.412 179.365 176.870 0.138 0.000 1.089 35 L CA 1.114 56.058 54.840 0.173 0.000 0.757 35 L CB -0.450 41.715 42.059 0.177 0.000 0.899 35 L HN 0.096 nan 8.230 nan 0.000 0.434 36 E N 0.608 120.846 120.200 0.064 0.000 2.051 36 E HA -0.194 4.156 4.350 0.001 0.000 0.192 36 E C 2.157 178.762 176.600 0.009 0.000 0.991 36 E CA 1.512 57.939 56.400 0.045 0.000 0.799 36 E CB -0.168 29.544 29.700 0.020 0.000 0.748 36 E HN 0.343 nan 8.360 nan 0.000 0.449 37 A N 0.781 123.587 122.820 -0.023 0.000 1.873 37 A HA -0.243 4.078 4.320 0.001 0.000 0.218 37 A C 2.000 179.508 177.584 -0.127 0.000 1.193 37 A CA 2.131 54.134 52.037 -0.057 0.000 0.629 37 A CB -0.768 18.199 19.000 -0.054 0.000 0.826 37 A HN 0.308 nan 8.150 nan 0.000 0.447 38 N N -2.103 116.450 118.700 -0.245 0.000 2.422 38 N HA 0.094 4.834 4.740 0.001 0.000 0.181 38 N C -0.773 174.304 175.510 -0.721 0.000 1.080 38 N CA 0.600 53.306 53.050 -0.573 0.000 0.893 38 N CB 0.128 38.068 38.487 -0.913 0.000 0.973 38 N HN 0.642 nan 8.380 nan 0.000 0.456 39 Y N -0.348 119.973 120.300 0.034 0.000 2.542 39 Y HA 0.184 4.734 4.550 0.001 0.000 0.316 39 Y C -0.036 175.913 175.900 0.081 0.000 1.107 39 Y CA -0.825 57.311 58.100 0.060 0.000 1.233 39 Y CB 0.508 39.005 38.460 0.061 0.000 1.111 39 Y HN -0.217 nan 8.280 nan 0.000 0.613 40 S N 1.050 116.860 115.700 0.183 0.000 2.563 40 S HA 0.352 4.822 4.470 0.001 0.000 0.294 40 S C 1.280 176.021 174.600 0.236 0.000 1.279 40 S CA 1.635 59.919 58.200 0.141 0.000 1.069 40 S CB 0.401 63.653 63.200 0.088 0.000 0.828 40 S HN 1.254 nan 8.310 nan 0.000 0.497 41 G N 4.909 113.803 108.800 0.158 0.000 2.279 41 G HA2 -0.246 3.715 3.960 0.001 0.000 0.223 41 G HA3 -0.246 3.715 3.960 0.001 0.000 0.223 41 G C 0.757 175.564 174.900 -0.154 0.000 1.015 41 G CA 0.180 45.380 45.100 0.167 0.000 0.621 41 G HN 0.697 nan 8.290 nan 0.000 0.506 42 I N 2.233 122.627 120.570 -0.293 0.000 2.113 42 I HA -0.150 4.021 4.170 0.001 0.000 0.242 42 I C 2.722 178.682 176.117 -0.261 0.000 1.064 42 I CA 2.799 63.799 61.300 -0.499 0.000 1.320 42 I CB -0.987 36.929 38.000 -0.140 0.000 1.028 42 I HN 0.388 nan 8.210 nan 0.000 0.406 43 S N 0.340 115.972 115.700 -0.114 0.000 2.356 43 S HA -0.229 4.241 4.470 0.001 0.000 0.223 43 S C 2.248 176.817 174.600 -0.053 0.000 1.032 43 S CA 2.116 60.280 58.200 -0.061 0.000 1.005 43 S CB -0.497 62.690 63.200 -0.022 0.000 0.867 43 S HN 0.610 nan 8.310 nan 0.000 0.449 44 E N 1.611 121.786 120.200 -0.041 0.000 2.219 44 E HA -0.203 4.147 4.350 0.001 0.000 0.198 44 E C 1.934 178.518 176.600 -0.027 0.000 0.998 44 E CA 1.629 58.020 56.400 -0.016 0.000 0.818 44 E CB -0.898 28.805 29.700 0.006 0.000 0.741 44 E HN 0.797 nan 8.360 nan 0.000 0.477 45 R N -0.748 119.702 120.500 -0.084 0.000 2.276 45 R HA 0.211 4.552 4.340 0.001 0.000 0.203 45 R C 2.182 178.408 176.300 -0.123 0.000 1.017 45 R CA 0.969 57.003 56.100 -0.111 0.000 1.010 45 R CB 0.013 30.220 30.300 -0.154 0.000 0.900 45 R HN 0.416 nan 8.270 nan 0.000 0.469 46 L N -0.358 120.825 121.223 -0.067 0.000 2.515 46 L HA 0.195 4.536 4.340 0.001 0.000 0.223 46 L C 0.555 177.450 176.870 0.043 0.000 1.079 46 L CA 0.007 54.829 54.840 -0.030 0.000 0.857 46 L CB 0.047 42.086 42.059 -0.034 0.000 1.050 46 L HN 0.043 nan 8.230 nan 0.000 0.476 47 M N 0.200 119.828 119.600 0.047 0.000 2.342 47 M HA 0.194 4.675 4.480 0.001 0.000 0.332 47 M C -0.356 176.003 176.300 0.099 0.000 1.166 47 M CA -0.620 54.711 55.300 0.052 0.000 1.086 47 M CB 0.499 33.110 32.600 0.018 0.000 1.541 47 M HN -0.171 nan 8.290 nan 0.000 0.462 48 D N 4.035 124.443 120.400 0.014 0.000 2.371 48 D HA 0.146 4.787 4.640 0.001 0.000 0.256 48 D C -1.495 174.797 176.300 -0.013 0.000 1.193 48 D CA -1.512 52.456 54.000 -0.055 0.000 0.881 48 D CB 1.180 41.902 40.800 -0.130 0.000 1.143 48 D HN 0.268 nan 8.370 nan 0.000 0.473 49 P HA -0.148 nan 4.420 nan 0.000 0.217 49 P C 1.302 178.596 177.300 -0.009 0.000 1.150 49 P CA 1.337 64.450 63.100 0.021 0.000 0.832 49 P CB 0.129 31.856 31.700 0.045 0.000 0.787 50 S N 0.798 116.477 115.700 -0.036 0.000 2.361 50 S HA -0.054 4.417 4.470 0.001 0.000 0.214 50 S C 1.285 175.863 174.600 -0.037 0.000 1.034 50 S CA 1.734 59.911 58.200 -0.039 0.000 1.025 50 S CB -1.132 62.033 63.200 -0.058 0.000 0.996 50 S HN 0.384 nan 8.310 nan 0.000 0.422 51 S N 2.226 117.896 115.700 -0.051 0.000 2.451 51 S HA 0.684 5.155 4.470 0.001 0.000 0.301 51 S C -3.272 171.305 174.600 -0.038 0.000 1.116 51 S CA -1.769 56.406 58.200 -0.043 0.000 1.093 51 S CB 1.599 64.769 63.200 -0.049 0.000 1.017 51 S HN 0.185 nan 8.310 nan 0.000 0.482 52 P HA 0.409 nan 4.420 nan 0.000 0.275 52 P C 1.123 178.408 177.300 -0.026 0.000 1.227 52 P CA 0.570 63.657 63.100 -0.022 0.000 0.781 52 P CB 0.528 32.218 31.700 -0.016 0.000 0.906 53 G N -0.091 108.694 108.800 -0.024 0.000 2.217 53 G HA2 -0.193 3.767 3.960 0.001 0.000 0.246 53 G HA3 -0.193 3.767 3.960 0.001 0.000 0.246 53 G C 0.321 175.199 174.900 -0.036 0.000 0.990 53 G CA 0.344 45.428 45.100 -0.026 0.000 0.627 53 G HN 0.893 nan 8.290 nan 0.000 0.522 54 K N 0.788 121.162 120.400 -0.044 0.000 2.159 54 K HA 0.859 5.180 4.320 0.001 0.000 0.266 54 K C 0.496 177.061 176.600 -0.060 0.000 0.975 54 K CA -0.485 55.765 56.287 -0.060 0.000 0.865 54 K CB 0.970 33.426 32.500 -0.072 0.000 1.087 54 K HN 0.624 nan 8.250 nan 0.000 0.446 55 L N 2.172 123.355 121.223 -0.066 0.000 2.473 55 L HA 0.129 4.469 4.340 0.001 0.000 0.268 55 L C 1.144 177.981 176.870 -0.055 0.000 1.215 55 L CA -0.651 54.162 54.840 -0.045 0.000 0.823 55 L CB 0.657 42.680 42.059 -0.060 0.000 1.099 55 L HN 0.789 nan 8.230 nan 0.000 0.483 56 H N 2.119 121.129 119.070 -0.100 0.000 2.732 56 H HA 0.045 4.601 4.556 0.001 0.000 0.351 56 H C 0.866 176.071 175.328 -0.205 0.000 1.090 56 H CA 0.400 56.374 56.048 -0.124 0.000 1.431 56 H CB 0.855 30.579 29.762 -0.063 0.000 1.447 56 H HN 0.507 nan 8.280 nan 0.000 0.582 57 R N 2.731 122.838 120.500 -0.655 0.000 2.127 57 R HA -0.147 4.193 4.340 0.001 0.000 0.238 57 R C 0.698 176.712 176.300 -0.476 0.000 1.134 57 R CA 1.564 57.259 56.100 -0.675 0.000 0.975 57 R CB 0.087 29.735 30.300 -1.086 0.000 0.865 57 R HN 0.401 nan 8.270 nan 0.000 0.447 58 F N -0.736 119.401 119.950 0.312 0.000 2.684 58 F HA 0.235 4.762 4.527 0.001 0.000 0.298 58 F C -0.237 175.643 175.800 0.134 0.000 1.120 58 F CA -0.457 57.666 58.000 0.204 0.000 1.332 58 F CB 0.607 39.722 39.000 0.192 0.000 0.986 58 F HN -0.323 nan 8.300 nan 0.000 0.524 59 V N 0.591 120.644 119.914 0.232 0.000 2.495 59 V HA 0.401 4.521 4.120 0.001 0.000 0.298 59 V C -0.323 175.807 176.094 0.061 0.000 1.031 59 V CA -1.019 61.349 62.300 0.112 0.000 0.871 59 V CB 1.819 33.674 31.823 0.055 0.000 0.988 59 V HN 0.055 nan 8.190 nan 0.000 0.432 60 N N 3.864 122.603 118.700 0.064 0.000 2.456 60 N HA 0.685 5.425 4.740 0.001 0.000 0.296 60 N C -1.003 174.531 175.510 0.040 0.000 1.102 60 N CA -0.374 52.699 53.050 0.038 0.000 0.924 60 N CB 2.419 40.995 38.487 0.148 0.000 1.186 60 N HN 0.564 nan 8.380 nan 0.000 0.492 61 I N 2.214 122.748 120.570 -0.059 0.000 2.512 61 I HA 0.259 4.429 4.170 0.001 0.000 0.287 61 I C -1.262 174.773 176.117 -0.137 0.000 1.069 61 I CA -0.660 60.629 61.300 -0.020 0.000 1.056 61 I CB 1.279 39.254 38.000 -0.042 0.000 1.229 61 I HN 0.283 nan 8.210 nan 0.000 0.429 62 Y N 4.782 125.075 120.300 -0.011 0.000 2.360 62 Y HA 0.467 5.017 4.550 0.001 0.000 0.337 62 Y C 0.137 176.038 175.900 0.002 0.000 1.039 62 Y CA -0.802 57.297 58.100 -0.001 0.000 1.109 62 Y CB 2.067 40.533 38.460 0.010 0.000 1.201 62 Y HN 0.183 nan 8.280 nan 0.000 0.458 63 V N 4.353 124.337 119.914 0.117 0.000 2.370 63 V HA 0.155 4.276 4.120 0.001 0.000 0.279 63 V C -0.056 176.108 176.094 0.116 0.000 1.029 63 V CA -1.050 61.303 62.300 0.089 0.000 0.870 63 V CB 0.809 32.658 31.823 0.044 0.000 0.984 63 V HN 0.887 nan 8.190 nan 0.000 0.451 64 N N 4.822 123.581 118.700 0.098 0.000 2.699 64 N HA -0.217 4.524 4.740 0.001 0.000 0.256 64 N C 0.865 176.441 175.510 0.110 0.000 0.993 64 N CA 1.410 54.510 53.050 0.083 0.000 0.759 64 N CB -0.598 37.926 38.487 0.062 0.000 0.906 64 N HN 1.196 nan 8.380 nan 0.000 0.541 65 D N -4.578 115.912 120.400 0.151 0.000 2.792 65 D HA -0.242 4.398 4.640 0.001 0.000 0.192 65 D C -0.154 176.347 176.300 0.336 0.000 1.007 65 D CA 2.318 56.418 54.000 0.167 0.000 1.020 65 D CB -1.389 39.447 40.800 0.060 0.000 1.089 65 D HN 0.774 nan 8.370 nan 0.000 0.438 66 E N 0.753 121.128 120.200 0.291 0.000 2.156 66 E HA 0.465 4.816 4.350 0.001 0.000 0.279 66 E C -0.350 176.296 176.600 0.077 0.000 0.965 66 E CA -0.088 56.440 56.400 0.212 0.000 0.789 66 E CB 0.965 30.737 29.700 0.120 0.000 1.098 66 E HN 0.339 nan 8.360 nan 0.000 0.397 67 D N 2.298 122.653 120.400 -0.075 0.000 2.371 67 D HA 0.005 4.646 4.640 0.001 0.000 0.256 67 D C 1.552 177.646 176.300 -0.343 0.000 1.193 67 D CA 0.281 53.947 54.000 -0.556 0.000 0.881 67 D CB 1.609 42.133 40.800 -0.461 0.000 1.143 67 D HN 0.405 nan 8.370 nan 0.000 0.473 68 V N 3.437 123.129 119.914 -0.370 0.000 2.490 68 V HA -0.181 3.940 4.120 0.001 0.000 0.250 68 V C 2.114 178.037 176.094 -0.285 0.000 1.061 68 V CA 1.204 63.365 62.300 -0.231 0.000 1.064 68 V CB -0.612 31.110 31.823 -0.168 0.000 0.670 68 V HN 0.472 nan 8.190 nan 0.000 0.461 69 R N -0.355 119.854 120.500 -0.485 0.000 2.316 69 R HA -0.025 4.315 4.340 0.001 0.000 0.232 69 R C 1.647 177.547 176.300 -0.667 0.000 1.137 69 R CA 2.068 57.800 56.100 -0.614 0.000 1.012 69 R CB -0.425 29.402 30.300 -0.787 0.000 0.859 69 R HN 0.696 nan 8.270 nan 0.000 0.474 70 F N -1.899 118.003 119.950 -0.079 0.000 2.682 70 F HA 0.114 4.641 4.527 0.001 0.000 0.308 70 F C 1.442 177.219 175.800 -0.039 0.000 1.093 70 F CA -0.350 57.619 58.000 -0.051 0.000 1.244 70 F CB 0.820 39.794 39.000 -0.042 0.000 1.052 70 F HN -0.056 nan 8.300 nan 0.000 0.573 71 S N -0.993 114.743 115.700 0.061 0.000 2.650 71 S HA 0.526 4.996 4.470 0.001 0.000 0.240 71 S C 1.115 175.718 174.600 0.004 0.000 1.007 71 S CA 0.199 58.422 58.200 0.040 0.000 0.984 71 S CB 0.616 63.833 63.200 0.029 0.000 0.910 71 S HN 0.406 nan 8.310 nan 0.000 0.509 72 G N 0.318 109.109 108.800 -0.015 0.000 2.143 72 G HA2 0.231 4.192 3.960 0.001 0.000 0.175 72 G HA3 0.231 4.192 3.960 0.001 0.000 0.175 72 G C 1.077 175.949 174.900 -0.046 0.000 1.004 72 G CA 0.176 45.262 45.100 -0.023 0.000 0.671 72 G HN 1.552 nan 8.290 nan 0.000 0.512 73 G N 0.251 109.004 108.800 -0.079 0.000 2.690 73 G HA2 -0.378 3.583 3.960 0.001 0.000 0.334 73 G HA3 -0.378 3.583 3.960 0.001 0.000 0.334 73 G C 1.330 176.194 174.900 -0.061 0.000 1.250 73 G CA 1.079 46.126 45.100 -0.089 0.000 0.994 73 G HN 1.158 nan 8.290 nan 0.000 0.549 74 L N 1.345 122.539 121.223 -0.048 0.000 2.376 74 L HA 0.129 4.469 4.340 0.001 0.000 0.219 74 L C 3.331 180.187 176.870 -0.024 0.000 1.133 74 L CA 1.604 56.424 54.840 -0.034 0.000 0.816 74 L CB -0.863 41.179 42.059 -0.029 0.000 0.933 74 L HN 0.679 nan 8.230 nan 0.000 0.449 75 A N -0.683 122.123 122.820 -0.024 0.000 2.119 75 A HA -0.030 4.290 4.320 0.001 0.000 0.216 75 A C 1.203 178.780 177.584 -0.012 0.000 1.152 75 A CA 0.304 52.332 52.037 -0.016 0.000 0.708 75 A CB -0.524 18.468 19.000 -0.014 0.000 0.805 75 A HN 0.287 nan 8.150 nan 0.000 0.460 76 T N 2.363 116.906 114.554 -0.018 0.000 2.709 76 T HA 0.275 4.625 4.350 0.001 0.000 0.269 76 T C 0.643 175.341 174.700 -0.003 0.000 1.008 76 T CA 0.464 62.557 62.100 -0.011 0.000 1.194 76 T CB -0.037 68.818 68.868 -0.022 0.000 0.986 76 T HN 0.585 nan 8.240 nan 0.000 0.508 77 A N 4.924 127.745 122.820 0.003 0.000 2.483 77 A HA 0.521 4.841 4.320 0.001 0.000 0.238 77 A C 0.300 177.890 177.584 0.010 0.000 1.070 77 A CA -0.283 51.758 52.037 0.006 0.000 0.770 77 A CB 0.181 19.186 19.000 0.008 0.000 1.008 77 A HN 0.832 nan 8.150 nan 0.000 0.497 78 I N 1.168 121.744 120.570 0.010 0.000 2.478 78 I HA 0.469 4.640 4.170 0.001 0.000 0.287 78 I C 0.353 176.478 176.117 0.014 0.000 1.042 78 I CA -0.176 61.132 61.300 0.014 0.000 1.067 78 I CB 1.538 39.545 38.000 0.013 0.000 1.233 78 I HN 0.767 nan 8.210 nan 0.000 0.431 79 A N 4.310 127.139 122.820 0.016 0.000 2.281 79 A HA 0.500 4.821 4.320 0.001 0.000 0.329 79 A C -0.540 177.053 177.584 0.015 0.000 1.122 79 A CA -0.513 51.533 52.037 0.015 0.000 0.850 79 A CB 1.066 20.075 19.000 0.015 0.000 1.207 79 A HN 0.692 nan 8.150 nan 0.000 0.495 80 D N -0.136 120.272 120.400 0.014 0.000 2.414 80 D HA 0.389 5.030 4.640 0.001 0.000 0.242 80 D C 1.439 177.748 176.300 0.015 0.000 1.129 80 D CA 1.800 55.808 54.000 0.014 0.000 0.885 80 D CB 0.468 41.275 40.800 0.012 0.000 1.198 80 D HN 1.277 nan 8.370 nan 0.000 0.437 81 G N 2.712 111.522 108.800 0.016 0.000 2.186 81 G HA2 -0.296 3.664 3.960 0.001 0.000 0.266 81 G HA3 -0.296 3.664 3.960 0.001 0.000 0.266 81 G C 0.301 175.212 174.900 0.019 0.000 0.982 81 G CA 0.458 45.568 45.100 0.016 0.000 0.670 81 G HN 0.633 nan 8.290 nan 0.000 0.533 82 D N 0.430 120.843 120.400 0.021 0.000 2.362 82 D HA 0.481 5.122 4.640 0.001 0.000 0.238 82 D C 1.024 177.340 176.300 0.026 0.000 1.212 82 D CA 1.014 55.029 54.000 0.025 0.000 0.902 82 D CB 1.006 41.822 40.800 0.027 0.000 1.180 82 D HN 0.619 nan 8.370 nan 0.000 0.445 83 S N -0.723 114.996 115.700 0.031 0.000 2.568 83 S HA 0.743 5.214 4.470 0.001 0.000 0.302 83 S C -0.745 173.881 174.600 0.043 0.000 1.082 83 S CA -0.804 57.415 58.200 0.031 0.000 1.009 83 S CB 1.564 64.779 63.200 0.026 0.000 1.069 83 S HN 0.137 nan 8.310 nan 0.000 0.500 84 V N 1.636 121.574 119.914 0.041 0.000 2.735 84 V HA 0.734 4.854 4.120 0.001 0.000 0.310 84 V C -0.618 175.509 176.094 0.054 0.000 1.061 84 V CA -0.584 61.747 62.300 0.052 0.000 0.913 84 V CB 2.174 34.020 31.823 0.038 0.000 1.005 84 V HN 1.104 nan 8.190 nan 0.000 0.428 85 T N 4.619 119.224 114.554 0.086 0.000 2.949 85 T HA 0.615 4.966 4.350 0.001 0.000 0.300 85 T C -0.612 174.151 174.700 0.106 0.000 0.988 85 T CA -0.184 61.964 62.100 0.080 0.000 0.993 85 T CB 1.005 69.913 68.868 0.067 0.000 0.984 85 T HN 0.369 nan 8.240 nan 0.000 0.442 86 I N 3.776 124.382 120.570 0.059 0.000 2.331 86 I HA 0.542 4.713 4.170 0.001 0.000 0.292 86 I C -0.500 175.648 176.117 0.052 0.000 0.998 86 I CA -0.619 60.712 61.300 0.052 0.000 1.267 86 I CB 1.019 39.028 38.000 0.015 0.000 1.386 86 I HN 0.378 nan 8.210 nan 0.000 0.476 87 L N 7.662 128.930 121.223 0.076 0.000 2.445 87 L HA 0.499 4.840 4.340 0.001 0.000 0.262 87 L C -2.549 174.364 176.870 0.071 0.000 0.974 87 L CA -1.940 52.940 54.840 0.067 0.000 0.822 87 L CB 2.687 44.794 42.059 0.080 0.000 1.339 87 L HN 0.285 nan 8.230 nan 0.000 0.409 88 P HA 0.077 nan 4.420 nan 0.000 0.268 88 P C -0.679 176.677 177.300 0.094 0.000 1.204 88 P CA -0.151 62.988 63.100 0.066 0.000 0.768 88 P CB 0.688 32.410 31.700 0.036 0.000 0.842 89 A N 2.652 125.558 122.820 0.142 0.000 2.425 89 A HA 0.518 4.838 4.320 0.001 0.000 0.249 89 A C 0.372 178.026 177.584 0.116 0.000 1.084 89 A CA 0.019 52.148 52.037 0.154 0.000 0.781 89 A CB -0.563 18.565 19.000 0.213 0.000 1.019 89 A HN 0.527 nan 8.150 nan 0.000 0.490 90 V N 0.000 119.968 119.914 0.091 0.000 2.409 90 V HA 0.000 4.120 4.120 0.001 0.000 0.244 90 V CA 0.000 62.333 62.300 0.056 0.000 1.235 90 V CB 0.000 31.844 31.823 0.036 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556