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 3i8i_1_3 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.642 177.584 0.096 0.000 1.274 2 A CA 0.000 52.072 52.037 0.058 0.000 0.836 2 A CB 0.000 19.020 19.000 0.034 0.000 0.831 3 H N 0.893 119.963 119.070 0.000 0.000 2.437 3 H HA 0.769 5.325 4.556 0.000 0.000 0.338 3 H C -0.401 174.927 175.328 0.000 0.000 1.495 3 H CA 0.406 56.454 56.048 0.000 0.000 1.453 3 H CB 1.006 30.768 29.762 0.000 0.000 1.707 3 H HN 0.816 nan 8.280 nan 0.000 0.655 4 K N 1.944 121.935 120.400 -0.682 0.000 2.346 4 K HA -0.002 4.318 4.320 0.000 0.000 0.728 4 K C -2.082 174.247 176.600 -0.453 0.000 1.220 4 K CA -0.162 55.859 56.287 -0.443 0.000 1.057 4 K CB -0.374 32.025 32.500 -0.168 0.000 2.260 4 K HN 0.596 nan 8.250 nan 0.000 0.353 5 K N 3.438 123.583 120.400 -0.425 0.000 2.805 5 K HA 0.421 4.741 4.320 0.000 0.000 0.276 5 K C -0.739 175.795 176.600 -0.110 0.000 1.209 5 K CA 0.242 56.395 56.287 -0.225 0.000 1.065 5 K CB 0.655 33.034 32.500 -0.202 0.000 1.363 5 K HN 0.683 nan 8.250 nan 0.000 0.546 6 G N 1.604 110.359 108.800 -0.075 0.000 3.407 6 G HA2 0.608 4.568 3.960 0.000 0.000 0.187 6 G HA3 0.608 4.568 3.960 0.000 0.000 0.187 6 G C -0.453 174.430 174.900 -0.028 0.000 1.262 6 G CA -0.455 44.623 45.100 -0.037 0.000 0.808 6 G HN 0.321 nan 8.290 nan 0.000 0.687 7 L N -0.669 120.541 121.223 -0.021 0.000 0.586 7 L HA -0.003 4.337 4.340 0.000 0.000 0.356 7 L C 0.888 177.752 176.870 -0.010 0.000 1.005 7 L CA 1.252 56.083 54.840 -0.016 0.000 1.223 7 L CB -1.612 40.435 42.059 -0.020 0.000 0.023 7 L HN 1.742 nan 8.230 nan 0.000 0.092 8 G N 0.638 109.433 108.800 -0.008 0.000 2.838 8 G HA2 0.158 4.118 3.960 0.000 0.000 0.118 8 G HA3 0.158 4.118 3.960 0.000 0.000 0.118 8 G C 0.317 175.215 174.900 -0.004 0.000 1.028 8 G CA 0.601 45.698 45.100 -0.005 0.000 1.360 8 G HN 0.802 nan 8.290 nan 0.000 0.575 9 S N -0.120 115.578 115.700 -0.003 0.000 4.074 9 S HA 0.264 4.734 4.470 0.000 0.000 0.298 9 S C 0.668 175.266 174.600 -0.002 0.000 1.702 9 S CA 1.883 60.081 58.200 -0.002 0.000 1.418 9 S CB -0.558 62.641 63.200 -0.002 0.000 0.521 9 S HN 1.823 nan 8.310 nan 0.000 0.319 10 T N -0.221 114.332 114.554 -0.002 0.000 1.803 10 T HA -0.106 4.244 4.350 0.000 0.000 0.628 10 T C 0.149 174.849 174.700 -0.001 0.000 0.925 10 T CA -0.039 62.060 62.100 -0.001 0.000 3.325 10 T CB -0.509 68.358 68.868 -0.002 0.000 1.965 10 T HN 0.590 nan 8.240 nan 0.000 0.470 11 R N 1.884 122.384 120.500 -0.000 0.000 2.393 11 R HA 0.257 4.597 4.340 0.000 0.000 0.244 11 R C 1.304 177.604 176.300 0.000 0.000 0.920 11 R CA -0.281 55.819 56.100 0.000 0.000 1.076 11 R CB 0.279 30.579 30.300 0.000 0.000 1.119 11 R HN 0.423 nan 8.270 nan 0.000 0.524 12 N N -1.040 117.660 118.700 0.000 0.000 2.577 12 N HA 0.255 4.995 4.740 0.000 0.000 0.296 12 N C 1.123 176.633 175.510 0.000 0.000 1.357 12 N CA 0.833 53.883 53.050 0.000 0.000 0.896 12 N CB 0.127 38.614 38.487 0.000 0.000 1.102 12 N HN 0.072 nan 8.380 nan 0.000 0.506 13 G N -0.594 108.206 108.800 0.000 0.000 2.234 13 G HA2 -0.257 3.703 3.960 0.000 0.000 0.235 13 G HA3 -0.257 3.703 3.960 0.000 0.000 0.235 13 G C 0.269 175.169 174.900 0.001 0.000 0.997 13 G CA 0.135 45.236 45.100 0.000 0.000 0.623 13 G HN 0.452 nan 8.290 nan 0.000 0.514 14 R N 0.444 120.945 120.500 0.001 0.000 2.541 14 R HA 0.681 5.021 4.340 0.000 0.000 0.263 14 R C -0.538 175.764 176.300 0.002 0.000 1.112 14 R CA 0.157 56.258 56.100 0.002 0.000 1.170 14 R CB 0.728 31.029 30.300 0.002 0.000 1.167 14 R HN 0.247 nan 8.270 nan 0.000 0.582 15 D N -1.005 119.396 120.400 0.003 0.000 2.720 15 D HA 0.032 4.672 4.640 0.000 0.000 0.230 15 D C -1.118 175.184 176.300 0.004 0.000 1.057 15 D CA -0.120 53.882 54.000 0.003 0.000 0.793 15 D CB 0.650 41.451 40.800 0.003 0.000 2.805 15 D HN 0.477 nan 8.370 nan 0.000 0.464 16 S N 2.108 117.811 115.700 0.005 0.000 2.640 16 S HA 0.510 4.980 4.470 0.000 0.000 0.262 16 S C 0.159 174.763 174.600 0.006 0.000 1.232 16 S CA -0.810 57.394 58.200 0.005 0.000 0.988 16 S CB 0.690 63.894 63.200 0.007 0.000 1.034 16 S HN 0.439 nan 8.310 nan 0.000 0.569 17 Q N 0.309 120.112 119.800 0.006 0.000 2.261 17 Q HA 0.465 4.805 4.340 0.000 0.000 0.252 17 Q C -0.251 175.753 176.000 0.007 0.000 0.915 17 Q CA -0.517 55.289 55.803 0.006 0.000 0.915 17 Q CB 1.216 29.957 28.738 0.006 0.000 1.204 17 Q HN 0.849 nan 8.270 nan 0.000 0.421 18 A N 3.173 125.997 122.820 0.007 0.000 2.553 18 A HA -0.041 4.279 4.320 0.000 0.000 0.258 18 A C 0.703 178.293 177.584 0.009 0.000 1.069 18 A CA -0.049 51.993 52.037 0.009 0.000 0.767 18 A CB 0.068 19.073 19.000 0.009 0.000 0.997 18 A HN 0.466 nan 8.150 nan 0.000 0.512 19 K N 2.073 122.479 120.400 0.011 0.000 2.555 19 K HA -0.026 4.294 4.320 0.000 0.000 0.193 19 K C 0.307 176.914 176.600 0.011 0.000 1.032 19 K CA 0.121 56.415 56.287 0.012 0.000 1.004 19 K CB -0.161 32.349 32.500 0.016 0.000 0.804 19 K HN 0.741 nan 8.250 nan 0.000 0.496 20 R N 0.055 120.561 120.500 0.011 0.000 3.264 20 R HA -0.191 4.149 4.340 0.000 0.000 0.251 20 R C -0.054 176.250 176.300 0.008 0.000 0.971 20 R CA 0.410 56.516 56.100 0.009 0.000 0.658 20 R CB -3.061 27.244 30.300 0.007 0.000 1.095 20 R HN 0.243 nan 8.270 nan 0.000 0.443 21 L N -0.319 120.911 121.223 0.011 0.000 2.469 21 L HA 0.710 5.050 4.340 0.000 0.000 0.253 21 L C 1.437 178.308 176.870 0.002 0.000 1.143 21 L CA 0.448 55.294 54.840 0.009 0.000 0.804 21 L CB 0.957 43.027 42.059 0.019 0.000 1.214 21 L HN 0.590 nan 8.230 nan 0.000 0.476 22 G N -0.573 108.219 108.800 -0.013 0.000 2.462 22 G HA2 -0.073 3.887 3.960 0.000 0.000 0.685 22 G HA3 -0.073 3.887 3.960 0.000 0.000 0.685 22 G C -1.093 173.730 174.900 -0.127 0.000 1.295 22 G CA -0.945 44.131 45.100 -0.040 0.000 0.941 22 G HN 0.412 nan 8.290 nan 0.000 0.554 23 V N 1.241 121.031 119.914 -0.207 0.000 2.763 23 V HA 0.302 4.422 4.120 0.000 0.000 0.306 23 V C 1.091 176.980 176.094 -0.341 0.000 1.059 23 V CA 0.655 62.755 62.300 -0.335 0.000 1.138 23 V CB 1.444 33.006 31.823 -0.434 0.000 0.940 23 V HN 0.729 nan 8.190 nan 0.000 0.489 24 K N 3.503 123.714 120.400 -0.315 0.000 2.447 24 K HA 0.328 4.648 4.320 0.000 0.000 0.205 24 K C -0.065 176.383 176.600 -0.253 0.000 1.059 24 K CA -0.167 55.980 56.287 -0.234 0.000 1.065 24 K CB 0.788 33.219 32.500 -0.116 0.000 0.885 24 K HN 0.433 nan 8.250 nan 0.000 0.545 25 R N 0.392 120.668 120.500 -0.374 0.000 2.658 25 R HA 0.230 4.570 4.340 0.000 0.000 0.287 25 R C -1.054 175.154 176.300 -0.154 0.000 1.209 25 R CA -0.530 55.448 56.100 -0.203 0.000 1.046 25 R CB 0.192 30.452 30.300 -0.067 0.000 1.247 25 R HN -0.056 nan 8.270 nan 0.000 0.405 26 Y N 0.595 120.984 120.300 0.148 0.000 2.282 26 Y HA 0.240 4.790 4.550 0.000 0.000 0.335 26 Y C 1.379 177.452 175.900 0.287 0.000 1.335 26 Y CA -0.469 57.748 58.100 0.196 0.000 1.529 26 Y CB 0.478 38.939 38.460 0.001 0.000 1.429 26 Y HN 0.433 nan 8.280 nan 0.000 0.563 27 E N 0.107 120.594 120.200 0.479 0.000 2.413 27 E HA 0.237 4.587 4.350 0.000 0.000 0.263 27 E C 0.823 177.561 176.600 0.230 0.000 1.015 27 E CA 1.046 57.683 56.400 0.395 0.000 0.916 27 E CB -0.010 29.899 29.700 0.347 0.000 0.947 27 E HN 0.827 nan 8.360 nan 0.000 0.440 28 G N 3.208 112.114 108.800 0.178 0.000 2.179 28 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 28 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 28 G C 0.058 175.022 174.900 0.107 0.000 0.977 28 G CA 0.313 45.485 45.100 0.120 0.000 0.641 28 G HN 0.567 nan 8.290 nan 0.000 0.533 29 Q N 0.352 120.229 119.800 0.129 0.000 2.274 29 Q HA 0.529 4.869 4.340 0.000 0.000 0.256 29 Q C 0.416 176.462 176.000 0.076 0.000 0.927 29 Q CA -0.578 55.288 55.803 0.106 0.000 0.939 29 Q CB 2.130 30.947 28.738 0.132 0.000 1.201 29 Q HN 0.190 nan 8.270 nan 0.000 0.426 30 V N 3.608 123.557 119.914 0.059 0.000 2.811 30 V HA 0.247 4.367 4.120 0.000 0.000 0.302 30 V C 0.329 176.446 176.094 0.039 0.000 1.063 30 V CA -0.104 62.223 62.300 0.045 0.000 1.088 30 V CB 1.000 32.845 31.823 0.037 0.000 0.982 30 V HN 0.618 nan 8.190 nan 0.000 0.485 31 V N 2.701 122.635 119.914 0.033 0.000 3.188 31 V HA 0.744 4.864 4.120 0.000 0.000 0.305 31 V C -0.836 175.274 176.094 0.027 0.000 1.232 31 V CA -1.299 61.018 62.300 0.028 0.000 1.043 31 V CB 2.413 34.251 31.823 0.025 0.000 1.068 31 V HN 0.783 nan 8.190 nan 0.000 0.439 32 R N 1.114 121.630 120.500 0.028 0.000 2.711 32 R HA 0.812 5.152 4.340 0.000 0.000 0.284 32 R C -0.019 176.304 176.300 0.039 0.000 0.968 32 R CA -0.306 55.812 56.100 0.028 0.000 0.924 32 R CB 2.037 32.350 30.300 0.022 0.000 1.162 32 R HN 1.271 nan 8.270 nan 0.000 0.465 33 A N 1.300 124.146 122.820 0.043 0.000 2.583 33 A HA 0.278 4.598 4.320 0.000 0.000 0.249 33 A C 1.232 178.856 177.584 0.067 0.000 1.035 33 A CA 1.459 53.535 52.037 0.065 0.000 0.777 33 A CB -0.729 18.304 19.000 0.055 0.000 0.942 33 A HN 0.997 nan 8.150 nan 0.000 0.516 34 G N 2.415 111.282 108.800 0.112 0.000 2.909 34 G HA2 -0.209 3.751 3.960 0.000 0.000 0.198 34 G HA3 -0.209 3.751 3.960 0.000 0.000 0.198 34 G C 0.197 175.141 174.900 0.074 0.000 1.124 34 G CA -0.106 45.033 45.100 0.065 0.000 0.796 34 G HN 0.857 nan 8.290 nan 0.000 0.489 35 N N 3.157 121.897 118.700 0.066 0.000 2.301 35 N HA 0.146 4.886 4.740 0.000 0.000 0.267 35 N C 0.872 176.437 175.510 0.092 0.000 1.304 35 N CA 1.022 54.102 53.050 0.051 0.000 0.851 35 N CB 0.798 39.305 38.487 0.033 0.000 1.070 35 N HN 0.751 nan 8.380 nan 0.000 0.483 36 I N 0.534 121.144 120.570 0.067 0.000 2.529 36 I HA 0.049 4.219 4.170 0.000 0.000 0.284 36 I C 0.818 176.947 176.117 0.020 0.000 1.082 36 I CA -0.047 61.314 61.300 0.101 0.000 1.406 36 I CB 0.370 38.405 38.000 0.059 0.000 1.405 36 I HN 0.453 nan 8.210 nan 0.000 0.548 37 L N 5.524 126.740 121.223 -0.011 0.000 2.408 37 L HA 0.286 4.626 4.340 0.000 0.000 0.215 37 L C 0.270 177.046 176.870 -0.156 0.000 1.081 37 L CA 0.472 55.252 54.840 -0.101 0.000 0.840 37 L CB 0.043 42.011 42.059 -0.151 0.000 1.002 37 L HN 0.530 nan 8.230 nan 0.000 0.468 38 V N -0.354 119.485 119.914 -0.125 0.000 3.012 38 V HA 0.462 4.582 4.120 0.000 0.000 0.307 38 V C -0.945 175.112 176.094 -0.061 0.000 1.166 38 V CA -0.834 61.368 62.300 -0.162 0.000 0.974 38 V CB 2.528 34.180 31.823 -0.284 0.000 1.040 38 V HN 0.052 nan 8.190 nan 0.000 0.428 39 R N 3.735 124.203 120.500 -0.054 0.000 2.415 39 R HA 0.438 4.778 4.340 0.000 0.000 0.292 39 R C -0.553 175.755 176.300 0.013 0.000 1.295 39 R CA -0.350 55.752 56.100 0.003 0.000 1.137 39 R CB 1.772 32.071 30.300 -0.002 0.000 1.135 39 R HN 0.962 nan 8.270 nan 0.000 0.560 40 Q N 0.944 120.774 119.800 0.050 0.000 2.378 40 Q HA 0.510 4.850 4.340 0.000 0.000 0.276 40 Q C -0.097 175.932 176.000 0.049 0.000 1.083 40 Q CA -0.925 54.912 55.803 0.056 0.000 0.856 40 Q CB 1.874 30.670 28.738 0.097 0.000 1.383 40 Q HN 0.000 nan 8.270 nan 0.000 0.458 41 R N 0.553 121.050 120.500 -0.006 0.000 2.062 41 R HA 0.203 4.543 4.340 0.000 0.000 0.218 41 R C 1.445 177.582 176.300 -0.271 0.000 1.161 41 R CA 1.565 57.634 56.100 -0.052 0.000 0.994 41 R CB -0.907 29.369 30.300 -0.040 0.000 0.888 41 R HN 0.854 nan 8.270 nan 0.000 0.442 42 G N -1.366 107.229 108.800 -0.342 0.000 3.311 42 G HA2 -0.051 3.909 3.960 0.000 0.000 0.169 42 G HA3 -0.051 3.909 3.960 0.000 0.000 0.169 42 G C -0.064 174.337 174.900 -0.831 0.000 1.852 42 G CA 0.684 45.382 45.100 -0.670 0.000 1.010 42 G HN 0.315 nan 8.290 nan 0.000 0.530 43 T N -0.335 113.949 114.554 -0.450 0.000 3.584 43 T HA 0.275 4.625 4.350 0.000 0.000 0.259 43 T C 1.557 176.188 174.700 -0.116 0.000 1.009 43 T CA -0.290 61.695 62.100 -0.191 0.000 1.103 43 T CB -0.365 68.450 68.868 -0.087 0.000 1.099 43 T HN 0.349 nan 8.240 nan 0.000 0.539 44 R N 0.274 120.730 120.500 -0.073 0.000 2.154 44 R HA -0.021 4.319 4.340 0.000 0.000 0.248 44 R C -0.380 175.765 176.300 -0.259 0.000 1.155 44 R CA 1.277 57.317 56.100 -0.100 0.000 0.979 44 R CB -0.053 30.289 30.300 0.070 0.000 0.869 44 R HN 0.370 nan 8.270 nan 0.000 0.452 45 F N 0.064 119.949 119.950 -0.109 0.000 2.547 45 F HA 0.386 4.913 4.527 0.000 0.000 0.316 45 F C -0.083 175.592 175.800 -0.209 0.000 1.121 45 F CA -1.076 56.837 58.000 -0.145 0.000 0.911 45 F CB 1.707 40.660 39.000 -0.078 0.000 1.179 45 F HN -0.375 nan 8.300 nan 0.000 0.443 46 K N 3.854 124.113 120.400 -0.234 0.000 2.098 46 K HA 0.448 4.768 4.320 0.000 0.000 0.258 46 K C -2.628 173.853 176.600 -0.199 0.000 0.973 46 K CA -1.857 54.249 56.287 -0.302 0.000 0.898 46 K CB 1.149 33.242 32.500 -0.680 0.000 1.057 46 K HN 0.239 nan 8.250 nan 0.000 0.447 47 P HA 0.001 nan 4.420 nan 0.000 0.271 47 P C -0.419 176.900 177.300 0.032 0.000 1.216 47 P CA 0.017 63.070 63.100 -0.078 0.000 0.771 47 P CB 1.108 32.756 31.700 -0.087 0.000 0.864 48 G N 3.069 111.842 108.800 -0.045 0.000 2.940 48 G HA2 0.347 4.307 3.960 0.000 0.000 0.164 48 G HA3 0.347 4.307 3.960 0.000 0.000 0.164 48 G C -0.724 174.277 174.900 0.168 0.000 1.326 48 G CA -0.763 44.366 45.100 0.048 0.000 1.020 48 G HN 0.346 nan 8.290 nan 0.000 0.586 49 K N 1.192 121.836 120.400 0.406 0.000 2.322 49 K HA 0.211 4.531 4.320 0.000 0.000 0.283 49 K C -0.191 176.452 176.600 0.072 0.000 1.042 49 K CA -0.069 56.311 56.287 0.154 0.000 0.958 49 K CB 0.478 33.018 32.500 0.068 0.000 0.984 49 K HN 0.423 nan 8.250 nan 0.000 0.473 50 N N -0.004 118.702 118.700 0.010 0.000 2.776 50 N HA -0.164 4.576 4.740 0.000 0.000 0.250 50 N C -1.368 174.094 175.510 -0.080 0.000 1.112 50 N CA 0.638 53.675 53.050 -0.022 0.000 0.733 50 N CB -0.962 37.524 38.487 -0.002 0.000 1.097 50 N HN 0.203 nan 8.380 nan 0.000 0.558 51 V N -0.405 119.431 119.914 -0.130 0.000 2.638 51 V HA 0.827 4.947 4.120 0.000 0.000 0.306 51 V C 0.644 176.508 176.094 -0.385 0.000 1.052 51 V CA -0.333 61.804 62.300 -0.272 0.000 0.885 51 V CB 2.088 33.774 31.823 -0.228 0.000 0.999 51 V HN 0.259 nan 8.190 nan 0.000 0.424 52 G N 4.302 112.617 108.800 -0.808 0.000 2.498 52 G HA2 0.829 4.789 3.960 0.000 0.000 0.312 52 G HA3 0.829 4.789 3.960 0.000 0.000 0.312 52 G C -0.931 173.356 174.900 -1.022 0.000 1.230 52 G CA -0.849 43.775 45.100 -0.793 0.000 0.968 52 G HN 0.789 nan 8.290 nan 0.000 0.481 53 M N 0.803 120.226 119.600 -0.295 0.000 2.464 53 M HA 0.781 5.261 4.480 0.000 0.000 0.308 53 M C 0.088 176.526 176.300 0.231 0.000 1.127 53 M CA -0.843 54.471 55.300 0.024 0.000 0.913 53 M CB 2.271 34.875 32.600 0.007 0.000 1.689 53 M HN 0.634 nan 8.290 nan 0.000 0.445 54 G N 1.290 110.269 108.800 0.298 0.000 2.522 54 G HA2 0.429 4.389 3.960 0.000 0.000 0.304 54 G HA3 0.429 4.389 3.960 0.000 0.000 0.304 54 G C 0.599 175.471 174.900 -0.045 0.000 1.210 54 G CA -0.852 44.321 45.100 0.123 0.000 0.960 54 G HN 1.058 nan 8.290 nan 0.000 0.497 55 R N -0.302 120.147 120.500 -0.085 0.000 2.196 55 R HA -0.233 4.107 4.340 0.000 0.000 0.259 55 R C 1.114 177.281 176.300 -0.223 0.000 1.154 55 R CA 2.200 58.203 56.100 -0.162 0.000 0.976 55 R CB -0.761 29.483 30.300 -0.093 0.000 0.888 55 R HN 0.516 nan 8.270 nan 0.000 0.453 56 D N -0.474 119.877 120.400 -0.083 0.000 2.324 56 D HA -0.087 4.553 4.640 0.000 0.000 0.235 56 D C -0.042 176.373 176.300 0.192 0.000 1.095 56 D CA -0.150 53.871 54.000 0.035 0.000 0.871 56 D CB -0.348 40.492 40.800 0.066 0.000 0.906 56 D HN 0.412 nan 8.370 nan 0.000 0.522 57 F N -0.968 119.004 119.950 0.038 0.000 2.795 57 F HA -0.224 4.303 4.527 0.000 0.000 0.297 57 F C 0.255 176.079 175.800 0.042 0.000 0.699 57 F CA 0.624 58.644 58.000 0.035 0.000 1.384 57 F CB -2.530 36.485 39.000 0.026 0.000 1.672 57 F HN -0.106 nan 8.300 nan 0.000 0.345 58 T N 3.109 117.772 114.554 0.182 0.000 2.832 58 T HA 0.580 4.930 4.350 0.000 0.000 0.296 58 T C 0.473 175.290 174.700 0.195 0.000 0.968 58 T CA -0.287 61.908 62.100 0.159 0.000 1.107 58 T CB 0.737 69.680 68.868 0.126 0.000 0.916 58 T HN 0.115 nan 8.240 nan 0.000 0.517 59 L N 5.065 126.351 121.223 0.105 0.000 2.325 59 L HA 0.742 5.082 4.340 0.000 0.000 0.279 59 L C -0.353 176.572 176.870 0.091 0.000 1.054 59 L CA -0.956 53.885 54.840 0.001 0.000 0.804 59 L CB 0.668 42.664 42.059 -0.106 0.000 1.200 59 L HN 0.662 nan 8.230 nan 0.000 0.436 60 F N -0.050 119.869 119.950 -0.053 0.000 2.626 60 F HA 0.844 5.371 4.527 0.000 0.000 0.311 60 F C -0.298 175.475 175.800 -0.044 0.000 1.088 60 F CA -1.356 56.614 58.000 -0.050 0.000 0.949 60 F CB 1.202 40.180 39.000 -0.037 0.000 1.322 60 F HN 0.438 nan 8.300 nan 0.000 0.461 61 A N 1.967 124.861 122.820 0.122 0.000 2.450 61 A HA 0.511 4.831 4.320 0.000 0.000 0.255 61 A C 0.277 177.938 177.584 0.128 0.000 1.096 61 A CA -0.485 51.577 52.037 0.042 0.000 0.778 61 A CB 0.211 19.241 19.000 0.050 0.000 1.031 61 A HN 0.978 nan 8.150 nan 0.000 0.494 62 L N 2.435 123.675 121.223 0.029 0.000 2.529 62 L HA 0.182 4.522 4.340 0.000 0.000 0.223 62 L C 0.354 177.265 176.870 0.068 0.000 1.113 62 L CA 0.417 55.306 54.840 0.081 0.000 0.861 62 L CB -0.041 42.020 42.059 0.004 0.000 1.012 62 L HN 0.732 nan 8.230 nan 0.000 0.461 63 V N -5.989 113.952 119.914 0.044 0.000 3.253 63 V HA 0.487 4.607 4.120 0.000 0.000 0.300 63 V C -1.415 174.697 176.094 0.030 0.000 1.398 63 V CA -1.242 61.079 62.300 0.035 0.000 1.067 63 V CB 1.807 33.644 31.823 0.023 0.000 1.102 63 V HN -0.185 nan 8.190 nan 0.000 0.455 64 D N 0.298 120.713 120.400 0.026 0.000 2.377 64 D HA 0.771 5.411 4.640 0.000 0.000 0.245 64 D C 0.573 176.885 176.300 0.021 0.000 1.196 64 D CA 1.593 55.608 54.000 0.024 0.000 0.962 64 D CB 1.111 41.923 40.800 0.021 0.000 1.127 64 D HN 1.485 nan 8.370 nan 0.000 0.471 65 G N -1.847 106.967 108.800 0.022 0.000 2.302 65 G HA2 0.315 4.275 3.960 0.000 0.000 0.264 65 G HA3 0.315 4.275 3.960 0.000 0.000 0.264 65 G C -1.247 173.671 174.900 0.029 0.000 1.335 65 G CA -0.307 44.806 45.100 0.023 0.000 0.982 65 G HN 0.869 nan 8.290 nan 0.000 0.473 66 V N -2.113 117.822 119.914 0.034 0.000 2.919 66 V HA 0.899 5.019 4.120 0.000 0.000 0.316 66 V C 0.350 176.475 176.094 0.052 0.000 1.077 66 V CA -1.087 61.241 62.300 0.047 0.000 0.977 66 V CB 1.577 33.432 31.823 0.054 0.000 1.039 66 V HN 1.152 nan 8.190 nan 0.000 0.441 67 V N 3.371 123.325 119.914 0.067 0.000 2.607 67 V HA 0.493 4.613 4.120 0.000 0.000 0.289 67 V C 0.148 176.313 176.094 0.117 0.000 1.053 67 V CA 0.013 62.348 62.300 0.059 0.000 0.996 67 V CB 1.253 33.114 31.823 0.064 0.000 0.995 67 V HN 1.197 nan 8.190 nan 0.000 0.476 68 E N 4.312 124.566 120.200 0.089 0.000 2.290 68 E HA 0.467 4.817 4.350 0.000 0.000 0.274 68 E C -1.814 174.873 176.600 0.145 0.000 0.889 68 E CA -0.704 55.809 56.400 0.188 0.000 0.760 68 E CB 1.612 31.418 29.700 0.177 0.000 1.206 68 E HN 0.327 nan 8.360 nan 0.000 0.419 69 F N 1.735 121.775 119.950 0.151 0.000 2.404 69 F HA 0.327 4.854 4.527 0.000 0.000 0.339 69 F C 0.412 176.323 175.800 0.184 0.000 1.105 69 F CA -0.275 57.819 58.000 0.157 0.000 1.087 69 F CB 1.976 41.076 39.000 0.167 0.000 1.143 69 F HN 0.508 nan 8.300 nan 0.000 0.491 70 Q N 2.583 122.581 119.800 0.329 0.000 2.323 70 Q HA 0.244 4.584 4.340 0.000 0.000 0.271 70 Q C -1.900 174.265 176.000 0.274 0.000 1.048 70 Q CA -0.812 55.171 55.803 0.299 0.000 0.792 70 Q CB 1.894 30.863 28.738 0.385 0.000 1.280 70 Q HN 0.529 nan 8.270 nan 0.000 0.441 71 D N 3.231 123.753 120.400 0.203 0.000 2.473 71 D HA 0.185 4.825 4.640 0.000 0.000 0.226 71 D C -0.051 176.331 176.300 0.137 0.000 1.089 71 D CA -0.279 53.816 54.000 0.160 0.000 0.883 71 D CB 0.727 41.590 40.800 0.106 0.000 1.029 71 D HN 0.464 nan 8.370 nan 0.000 0.517 72 R N 2.479 123.090 120.500 0.185 0.000 2.423 72 R HA 0.227 4.567 4.340 0.000 0.000 0.248 72 R C 1.454 177.816 176.300 0.103 0.000 1.019 72 R CA 0.268 56.446 56.100 0.129 0.000 1.119 72 R CB -0.413 29.967 30.300 0.135 0.000 1.176 72 R HN 0.660 nan 8.270 nan 0.000 0.526 73 G N 2.207 111.054 108.800 0.079 0.000 2.690 73 G HA2 -0.491 3.469 3.960 0.000 0.000 0.334 73 G HA3 -0.491 3.469 3.960 0.000 0.000 0.334 73 G C 1.066 175.992 174.900 0.044 0.000 1.250 73 G CA 0.977 46.104 45.100 0.046 0.000 0.994 73 G HN 0.430 nan 8.290 nan 0.000 0.549 74 R N 0.314 120.836 120.500 0.036 0.000 2.159 74 R HA -0.124 4.216 4.340 0.000 0.000 0.252 74 R C 2.741 179.073 176.300 0.053 0.000 1.144 74 R CA 2.472 58.591 56.100 0.032 0.000 0.961 74 R CB -0.519 29.797 30.300 0.028 0.000 0.877 74 R HN 0.586 nan 8.270 nan 0.000 0.444 75 L N -0.281 121.001 121.223 0.098 0.000 2.376 75 L HA 0.102 4.442 4.340 0.000 0.000 0.219 75 L C 1.212 178.216 176.870 0.223 0.000 1.133 75 L CA 0.556 55.504 54.840 0.180 0.000 0.816 75 L CB -0.353 41.833 42.059 0.212 0.000 0.933 75 L HN 0.650 nan 8.230 nan 0.000 0.449 76 G N 0.197 109.079 108.800 0.136 0.000 2.592 76 G HA2 -0.159 3.801 3.960 0.000 0.000 0.684 76 G HA3 -0.159 3.801 3.960 0.000 0.000 0.684 76 G C -0.757 174.156 174.900 0.021 0.000 1.291 76 G CA -0.943 44.142 45.100 -0.024 0.000 0.891 76 G HN 0.144 nan 8.290 nan 0.000 0.544 77 R N -0.391 120.003 120.500 -0.178 0.000 2.297 77 R HA 0.603 4.942 4.340 0.000 0.000 0.308 77 R C -0.919 175.271 176.300 -0.184 0.000 1.029 77 R CA -0.326 55.735 56.100 -0.065 0.000 0.929 77 R CB 0.816 30.996 30.300 -0.199 0.000 1.046 77 R HN 0.462 nan 8.270 nan 0.000 0.461 78 Y N 0.575 120.853 120.300 -0.036 0.000 2.485 78 Y HA 0.418 4.968 4.550 0.000 0.000 0.345 78 Y C -0.173 175.486 175.900 -0.402 0.000 0.998 78 Y CA -1.027 56.953 58.100 -0.199 0.000 1.059 78 Y CB 1.886 40.183 38.460 -0.270 0.000 1.234 78 Y HN 0.171 nan 8.280 nan 0.000 0.461 79 V N 3.821 123.498 119.914 -0.395 0.000 2.384 79 V HA 0.399 4.519 4.120 0.000 0.000 0.287 79 V C -0.349 175.423 176.094 -0.538 0.000 1.020 79 V CA -0.837 61.101 62.300 -0.602 0.000 0.850 79 V CB 0.772 32.202 31.823 -0.655 0.000 0.987 79 V HN 0.754 nan 8.190 nan 0.000 0.436 80 H N 2.771 121.753 119.070 -0.146 0.000 2.676 80 H HA 0.657 5.213 4.556 0.000 0.000 0.352 80 H C -0.893 174.382 175.328 -0.088 0.000 1.193 80 H CA -0.755 55.244 56.048 -0.081 0.000 1.243 80 H CB 2.531 32.271 29.762 -0.036 0.000 1.751 80 H HN 0.388 nan 8.280 nan 0.000 0.567 81 V N 1.994 121.959 119.914 0.084 0.000 2.266 81 V HA 0.136 4.256 4.120 0.000 0.000 0.266 81 V C 0.523 176.639 176.094 0.037 0.000 1.036 81 V CA -0.780 61.539 62.300 0.031 0.000 0.828 81 V CB 0.389 32.212 31.823 0.000 0.000 1.081 81 V HN 0.556 nan 8.190 nan 0.000 0.449 82 R N 6.782 127.309 120.500 0.044 0.000 2.561 82 R HA 0.098 4.438 4.340 0.000 0.000 0.347 82 R C -1.944 174.367 176.300 0.019 0.000 0.916 82 R CA -0.581 55.533 56.100 0.024 0.000 1.063 82 R CB 0.336 30.653 30.300 0.029 0.000 0.916 82 R HN 0.411 nan 8.270 nan 0.000 0.410 83 P HA -0.028 nan 4.420 nan 0.000 0.272 83 P C -0.872 176.435 177.300 0.011 0.000 1.248 83 P CA -0.186 62.921 63.100 0.010 0.000 0.799 83 P CB 0.594 32.297 31.700 0.005 0.000 0.997 84 L N -0.606 120.624 121.223 0.012 0.000 2.932 84 L HA 0.547 4.887 4.340 0.000 0.000 0.225 84 L C -1.249 175.629 176.870 0.012 0.000 1.056 84 L CA 0.306 55.154 54.840 0.012 0.000 1.130 84 L CB -0.220 41.848 42.059 0.016 0.000 1.367 84 L HN 0.766 nan 8.230 nan 0.000 0.627 85 A N 0.000 122.826 122.820 0.010 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.042 52.037 0.009 0.000 0.836 85 A CB 0.000 19.006 19.000 0.011 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486