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 1b8k_1_A DATA FIRST_RESID 11 DATA SEQUENCE YSVcDSESLW VTDKSSAIDI RGHQVTVLGE IXXXXXXVKQ YFYETRcKEX DATA SEQUENCE XXXXXGcRGI DDKHWNSQcK TSQTYVRALT SENNKLVGWR WIRIDTScVc DATA SEQUENCE AL 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.894 175.900 -0.010 0.000 1.272 11 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 11 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 12 S N 0.941 116.703 115.700 0.104 0.000 2.654 12 S HA 0.403 4.872 4.470 -0.002 0.000 0.283 12 S C 0.985 175.615 174.600 0.050 0.000 1.180 12 S CA -0.387 57.845 58.200 0.054 0.000 1.021 12 S CB 1.682 64.894 63.200 0.020 0.000 1.018 12 S HN 0.758 nan 8.310 nan 0.000 0.532 13 V N -1.650 118.276 119.914 0.019 0.000 2.719 13 V HA 0.187 4.306 4.120 -0.002 0.000 0.252 13 V C 0.441 176.534 176.094 -0.002 0.000 1.065 13 V CA 0.620 62.921 62.300 0.002 0.000 1.086 13 V CB -0.744 31.064 31.823 -0.024 0.000 0.700 13 V HN 0.728 nan 8.190 nan 0.000 0.467 14 c N 0.833 119.431 118.600 -0.002 0.000 2.634 14 c HA 0.682 5.250 4.570 -0.002 0.000 0.313 14 c C -0.657 173.432 174.090 -0.001 0.000 1.198 14 c CA -0.694 55.631 56.329 -0.006 0.000 1.605 14 c CB 1.410 43.910 42.510 -0.016 0.000 2.196 14 c HN 0.511 nan 8.230 nan 0.000 0.486 15 D N 1.437 121.836 120.400 -0.002 0.000 2.175 15 D HA 0.642 5.280 4.640 -0.002 0.000 0.248 15 D C -0.154 176.138 176.300 -0.012 0.000 1.047 15 D CA 0.396 54.395 54.000 -0.002 0.000 0.883 15 D CB 1.758 42.560 40.800 0.003 0.000 1.180 15 D HN 0.749 nan 8.370 nan 0.000 0.438 16 S N 0.271 115.962 115.700 -0.016 0.000 2.697 16 S HA 0.774 5.243 4.470 -0.002 0.000 0.289 16 S C -1.053 173.527 174.600 -0.033 0.000 1.149 16 S CA -0.987 57.195 58.200 -0.029 0.000 0.850 16 S CB 2.419 65.599 63.200 -0.034 0.000 1.151 16 S HN 0.479 nan 8.310 nan 0.000 0.491 17 E N 0.060 120.228 120.200 -0.054 0.000 2.304 17 E HA 0.620 4.969 4.350 -0.002 0.000 0.277 17 E C -1.545 174.983 176.600 -0.120 0.000 0.898 17 E CA -0.827 55.536 56.400 -0.061 0.000 0.764 17 E CB 1.855 31.528 29.700 -0.046 0.000 1.216 17 E HN 0.484 nan 8.360 nan 0.000 0.419 18 S N 2.620 118.230 115.700 -0.150 0.000 2.593 18 S HA 0.806 5.275 4.470 -0.002 0.000 0.297 18 S C -0.327 174.075 174.600 -0.330 0.000 1.112 18 S CA -0.776 57.217 58.200 -0.345 0.000 1.043 18 S CB 0.965 63.950 63.200 -0.360 0.000 1.054 18 S HN 0.597 nan 8.310 nan 0.000 0.516 19 L N -2.063 118.840 121.223 -0.534 0.000 2.838 19 L HA 0.756 5.095 4.340 -0.002 0.000 0.266 19 L C -2.353 174.276 176.870 -0.402 0.000 1.040 19 L CA -1.154 53.513 54.840 -0.288 0.000 0.906 19 L CB 0.994 42.996 42.059 -0.095 0.000 1.501 19 L HN 0.656 nan 8.230 nan 0.000 0.407 20 W N 1.000 122.336 121.300 0.060 0.000 2.391 20 W HA 0.720 5.380 4.660 -0.001 0.000 0.311 20 W C -0.717 175.889 176.519 0.145 0.000 1.087 20 W CA -0.620 56.831 57.345 0.178 0.000 1.209 20 W CB 1.912 31.500 29.460 0.213 0.000 1.273 20 W HN 0.236 nan 8.180 nan 0.000 0.482 21 V N 3.672 123.812 119.914 0.377 0.000 2.347 21 V HA 0.221 4.340 4.120 -0.002 0.000 0.280 21 V C 0.619 176.932 176.094 0.365 0.000 1.021 21 V CA -0.397 62.079 62.300 0.295 0.000 0.847 21 V CB 1.119 33.085 31.823 0.238 0.000 0.990 21 V HN 0.767 nan 8.190 nan 0.000 0.444 22 T N -0.933 113.766 114.554 0.242 0.000 3.001 22 T HA 0.031 4.380 4.350 -0.002 0.000 0.251 22 T C 0.864 175.662 174.700 0.164 0.000 1.040 22 T CA 0.423 62.639 62.100 0.193 0.000 0.985 22 T CB -0.001 68.904 68.868 0.063 0.000 1.011 22 T HN 0.700 nan 8.240 nan 0.000 0.509 23 D N 0.652 121.140 120.400 0.147 0.000 2.368 23 D HA 0.096 4.735 4.640 -0.002 0.000 0.218 23 D C 0.409 176.774 176.300 0.107 0.000 1.112 23 D CA -0.377 53.688 54.000 0.107 0.000 0.834 23 D CB -0.155 40.686 40.800 0.069 0.000 0.953 23 D HN 0.280 nan 8.370 nan 0.000 0.505 24 K N 0.787 121.280 120.400 0.154 0.000 2.416 24 K HA 0.141 4.460 4.320 -0.002 0.000 0.283 24 K C 0.373 177.025 176.600 0.086 0.000 1.037 24 K CA 0.185 56.527 56.287 0.091 0.000 0.995 24 K CB 0.443 32.967 32.500 0.040 0.000 0.938 24 K HN 0.080 nan 8.250 nan 0.000 0.475 25 S N 0.932 116.653 115.700 0.036 0.000 2.787 25 S HA 0.130 4.598 4.470 -0.002 0.000 0.255 25 S C -0.084 174.519 174.600 0.005 0.000 1.051 25 S CA -0.571 57.649 58.200 0.032 0.000 1.124 25 S CB 0.695 63.915 63.200 0.033 0.000 1.104 25 S HN 0.350 nan 8.310 nan 0.000 0.623 26 S N 0.032 115.723 115.700 -0.016 0.000 2.541 26 S HA 0.867 5.335 4.470 -0.002 0.000 0.271 26 S C -1.382 173.191 174.600 -0.045 0.000 1.133 26 S CA 0.107 58.295 58.200 -0.020 0.000 0.876 26 S CB 1.602 64.796 63.200 -0.010 0.000 1.105 26 S HN 1.235 nan 8.310 nan 0.000 0.470 27 A N 2.687 125.487 122.820 -0.034 0.000 2.586 27 A HA 0.678 4.996 4.320 -0.002 0.000 0.291 27 A C -1.742 175.846 177.584 0.006 0.000 1.062 27 A CA -0.704 51.309 52.037 -0.040 0.000 0.666 27 A CB 0.690 19.632 19.000 -0.097 0.000 1.281 27 A HN 0.738 nan 8.150 nan 0.000 0.421 28 I N 2.528 123.113 120.570 0.024 0.000 2.325 28 I HA 0.280 4.448 4.170 -0.002 0.000 0.291 28 I C 0.130 176.312 176.117 0.107 0.000 1.019 28 I CA -0.469 60.871 61.300 0.067 0.000 1.302 28 I CB 1.061 39.100 38.000 0.065 0.000 1.401 28 I HN 0.847 nan 8.210 nan 0.000 0.485 29 D N 5.780 126.251 120.400 0.118 0.000 2.440 29 D HA 0.037 4.676 4.640 -0.002 0.000 0.269 29 D C 1.100 177.490 176.300 0.150 0.000 1.249 29 D CA -0.361 53.720 54.000 0.136 0.000 1.055 29 D CB 0.908 41.757 40.800 0.081 0.000 1.104 29 D HN 0.540 nan 8.370 nan 0.000 0.561 30 I N -0.860 119.764 120.570 0.091 0.000 2.454 30 I HA -0.163 4.006 4.170 -0.002 0.000 0.254 30 I C 1.903 178.004 176.117 -0.026 0.000 1.156 30 I CA 0.800 62.065 61.300 -0.059 0.000 1.433 30 I CB 0.006 37.805 38.000 -0.335 0.000 1.082 30 I HN 0.229 nan 8.210 nan 0.000 0.432 31 R N 0.601 121.089 120.500 -0.021 0.000 2.313 31 R HA 0.148 4.486 4.340 -0.002 0.000 0.199 31 R C 1.411 177.786 176.300 0.125 0.000 0.958 31 R CA 0.658 56.748 56.100 -0.016 0.000 1.047 31 R CB -0.002 30.178 30.300 -0.200 0.000 0.955 31 R HN 0.536 nan 8.270 nan 0.000 0.481 32 G N 0.764 109.648 108.800 0.140 0.000 2.179 32 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.260 32 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.260 32 G C 0.006 175.031 174.900 0.209 0.000 0.977 32 G CA 0.018 45.215 45.100 0.162 0.000 0.641 32 G HN 0.507 nan 8.290 nan 0.000 0.533 33 H N 0.031 119.120 119.070 0.033 0.000 2.603 33 H HA 0.369 4.923 4.556 -0.002 0.000 0.370 33 H C 0.014 175.356 175.328 0.022 0.000 1.225 33 H CA -0.203 55.859 56.048 0.024 0.000 1.410 33 H CB 0.655 30.430 29.762 0.021 0.000 1.495 33 H HN 0.072 nan 8.280 nan 0.000 0.602 34 Q N 2.444 122.317 119.800 0.122 0.000 2.368 34 Q HA 0.229 4.568 4.340 -0.002 0.000 0.256 34 Q C -0.682 175.358 176.000 0.066 0.000 0.980 34 Q CA -0.520 55.321 55.803 0.063 0.000 0.887 34 Q CB 1.359 30.111 28.738 0.023 0.000 1.221 34 Q HN 0.431 nan 8.270 nan 0.000 0.458 35 V N 0.317 120.262 119.914 0.053 0.000 3.019 35 V HA 0.656 4.775 4.120 -0.002 0.000 0.317 35 V C 0.223 176.323 176.094 0.010 0.000 1.094 35 V CA -0.861 61.461 62.300 0.036 0.000 1.000 35 V CB 1.854 33.696 31.823 0.033 0.000 1.060 35 V HN 0.504 nan 8.190 nan 0.000 0.443 36 T N 2.163 116.718 114.554 0.002 0.000 2.817 36 T HA 0.516 4.865 4.350 -0.002 0.000 0.293 36 T C -0.203 174.490 174.700 -0.013 0.000 0.964 36 T CA -0.095 62.002 62.100 -0.004 0.000 1.085 36 T CB 1.161 70.025 68.868 -0.006 0.000 0.921 36 T HN 0.647 nan 8.240 nan 0.000 0.502 37 V N 5.777 125.689 119.914 -0.003 0.000 2.370 37 V HA 0.313 4.431 4.120 -0.002 0.000 0.279 37 V C 0.558 176.672 176.094 0.033 0.000 1.029 37 V CA -0.794 61.515 62.300 0.015 0.000 0.870 37 V CB 0.860 32.698 31.823 0.024 0.000 0.984 37 V HN 0.732 nan 8.190 nan 0.000 0.451 38 L N 3.448 124.674 121.223 0.005 0.000 2.476 38 L HA 0.262 4.600 4.340 -0.002 0.000 0.264 38 L C 1.717 178.614 176.870 0.046 0.000 1.224 38 L CA 0.569 55.407 54.840 -0.003 0.000 0.821 38 L CB 0.261 42.281 42.059 -0.066 0.000 1.101 38 L HN 0.775 nan 8.230 nan 0.000 0.488 39 G N 0.870 109.691 108.800 0.035 0.000 2.492 39 G HA2 0.034 3.993 3.960 -0.002 0.000 0.214 39 G HA3 0.034 3.993 3.960 -0.002 0.000 0.214 39 G C 0.408 175.337 174.900 0.049 0.000 1.147 39 G CA 0.072 45.207 45.100 0.059 0.000 0.809 39 G HN 0.656 nan 8.290 nan 0.000 0.533 40 E N -1.063 119.148 120.200 0.017 0.000 2.339 40 E HA 0.699 5.047 4.350 -0.002 0.000 0.262 40 E C -0.847 175.744 176.600 -0.016 0.000 0.934 40 E CA -0.678 55.730 56.400 0.014 0.000 0.802 40 E CB 2.643 32.351 29.700 0.012 0.000 1.275 40 E HN 0.071 nan 8.360 nan 0.000 0.427 49 K N 4.809 125.279 120.400 0.118 0.000 2.118 49 K HA 0.602 4.921 4.320 -0.002 0.000 0.267 49 K C -0.517 176.196 176.600 0.187 0.000 0.991 49 K CA -0.677 55.697 56.287 0.145 0.000 0.916 49 K CB 2.095 34.675 32.500 0.133 0.000 1.041 49 K HN 0.758 nan 8.250 nan 0.000 0.455 50 Q N 2.551 122.419 119.800 0.114 0.000 2.390 50 Q HA 0.180 4.518 4.340 -0.002 0.000 0.249 50 Q C -1.622 174.371 176.000 -0.012 0.000 0.996 50 Q CA -0.655 55.128 55.803 -0.033 0.000 0.899 50 Q CB 0.372 29.097 28.738 -0.022 0.000 1.216 50 Q HN 0.670 nan 8.270 nan 0.000 0.465 51 Y N 1.722 121.812 120.300 -0.350 0.000 2.698 51 Y HA 0.822 5.370 4.550 -0.002 0.000 0.332 51 Y C -1.489 174.000 175.900 -0.684 0.000 1.119 51 Y CA -1.724 56.220 58.100 -0.260 0.000 1.109 51 Y CB 1.050 39.537 38.460 0.045 0.000 1.308 51 Y HN 0.333 nan 8.280 nan 0.000 0.499 52 F N -0.181 119.941 119.950 0.287 0.000 2.613 52 F HA 0.458 4.984 4.527 -0.002 0.000 0.314 52 F C -1.359 174.535 175.800 0.157 0.000 1.075 52 F CA -1.286 56.804 58.000 0.151 0.000 0.945 52 F CB 1.866 40.919 39.000 0.089 0.000 1.310 52 F HN 0.568 nan 8.300 nan 0.000 0.467 53 Y N 1.782 122.071 120.300 -0.019 0.000 2.328 53 Y HA 0.584 5.133 4.550 -0.003 0.000 0.337 53 Y C -0.822 174.968 175.900 -0.184 0.000 0.966 53 Y CA -0.364 57.502 58.100 -0.390 0.000 1.136 53 Y CB 0.855 38.872 38.460 -0.738 0.000 1.170 53 Y HN 0.636 nan 8.280 nan 0.000 0.470 54 E N 2.603 122.470 120.200 -0.555 0.000 2.369 54 E HA 0.469 4.818 4.350 -0.002 0.000 0.270 54 E C -1.281 175.023 176.600 -0.494 0.000 0.909 54 E CA -1.248 54.943 56.400 -0.350 0.000 0.775 54 E CB 2.405 32.004 29.700 -0.168 0.000 1.270 54 E HN 0.525 nan 8.360 nan 0.000 0.445 55 T N 0.404 114.784 114.554 -0.289 0.000 3.011 55 T HA 0.436 4.785 4.350 -0.002 0.000 0.303 55 T C -0.973 173.646 174.700 -0.135 0.000 0.997 55 T CA -0.929 61.028 62.100 -0.239 0.000 1.007 55 T CB 0.902 69.645 68.868 -0.208 0.000 1.017 55 T HN 0.544 nan 8.240 nan 0.000 0.443 56 R N 2.707 123.139 120.500 -0.115 0.000 2.939 56 R HA 0.685 5.024 4.340 -0.002 0.000 0.254 56 R C -0.556 175.709 176.300 -0.060 0.000 1.123 56 R CA -0.529 55.524 56.100 -0.078 0.000 1.020 56 R CB 0.497 30.755 30.300 -0.071 0.000 1.206 56 R HN 0.659 nan 8.270 nan 0.000 0.491 57 c N 1.052 119.625 118.600 -0.045 0.000 2.700 57 c HA 0.175 4.744 4.570 -0.002 0.000 0.397 57 c C 1.917 175.989 174.090 -0.030 0.000 1.301 57 c CA -0.120 56.189 56.329 -0.034 0.000 2.219 57 c CB 0.561 43.054 42.510 -0.027 0.000 2.699 57 c HN 0.949 nan 8.230 nan 0.000 0.669 58 K N 0.196 120.582 120.400 -0.023 0.000 2.159 58 K HA 0.108 4.427 4.320 -0.002 0.000 0.210 58 K C 0.074 176.666 176.600 -0.012 0.000 1.026 58 K CA 0.531 56.808 56.287 -0.017 0.000 0.959 58 K CB 0.027 32.519 32.500 -0.013 0.000 0.890 58 K HN 0.789 nan 8.250 nan 0.000 0.459 67 c N -0.130 118.461 118.600 -0.015 0.000 2.358 67 c HA 0.769 5.338 4.570 -0.002 0.000 0.354 67 c C 0.912 174.988 174.090 -0.022 0.000 1.183 67 c CA -0.646 55.669 56.329 -0.023 0.000 2.150 67 c CB 1.127 43.611 42.510 -0.042 0.000 2.361 67 c HN 0.761 nan 8.230 nan 0.000 0.535 68 R N 0.550 121.040 120.500 -0.016 0.000 2.442 68 R HA 0.406 4.745 4.340 -0.002 0.000 0.291 68 R C 1.231 177.516 176.300 -0.025 0.000 1.069 68 R CA 1.382 57.474 56.100 -0.015 0.000 1.022 68 R CB 0.117 30.419 30.300 0.003 0.000 0.976 68 R HN 1.205 nan 8.270 nan 0.000 0.443 69 G N 3.751 112.533 108.800 -0.030 0.000 2.179 69 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.260 69 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.260 69 G C 0.288 175.163 174.900 -0.041 0.000 0.977 69 G CA -0.044 45.035 45.100 -0.035 0.000 0.641 69 G HN 0.447 nan 8.290 nan 0.000 0.533 70 I N 1.057 121.600 120.570 -0.045 0.000 3.004 70 I HA 0.183 4.352 4.170 -0.002 0.000 0.287 70 I C 1.476 177.586 176.117 -0.012 0.000 1.144 70 I CA -0.426 60.838 61.300 -0.061 0.000 1.353 70 I CB 0.511 38.475 38.000 -0.059 0.000 1.417 70 I HN 0.035 nan 8.210 nan 0.000 0.602 71 D N 1.184 121.603 120.400 0.033 0.000 2.162 71 D HA -0.146 4.493 4.640 -0.002 0.000 0.203 71 D C 1.136 177.461 176.300 0.043 0.000 0.967 71 D CA 1.433 55.495 54.000 0.103 0.000 0.840 71 D CB 0.380 41.388 40.800 0.346 0.000 0.972 71 D HN 0.787 nan 8.370 nan 0.000 0.482 72 D N -0.198 120.259 120.400 0.096 0.000 2.738 72 D HA -0.264 4.375 4.640 -0.002 0.000 0.165 72 D C -0.164 176.107 176.300 -0.047 0.000 1.678 72 D CA 1.538 55.565 54.000 0.045 0.000 1.656 72 D CB -1.467 39.341 40.800 0.013 0.000 1.299 72 D HN 0.212 nan 8.370 nan 0.000 0.419 73 K N 0.630 120.914 120.400 -0.194 0.000 2.285 73 K HA 0.367 4.686 4.320 -0.002 0.000 0.286 73 K C 0.052 176.145 176.600 -0.846 0.000 1.072 73 K CA 0.145 56.212 56.287 -0.366 0.000 0.913 73 K CB 0.257 32.539 32.500 -0.363 0.000 1.067 73 K HN 0.609 nan 8.250 nan 0.000 0.479 74 H N -0.734 118.277 119.070 -0.099 0.000 2.861 74 H HA -0.210 4.345 4.556 -0.002 0.000 0.289 74 H C -1.568 173.454 175.328 -0.509 0.000 1.176 74 H CA 0.710 56.586 56.048 -0.286 0.000 1.146 74 H CB -2.467 27.081 29.762 -0.357 0.000 1.330 74 H HN 0.671 nan 8.280 nan 0.000 0.379 75 W N 0.211 121.489 121.300 -0.036 0.000 3.544 75 W HA 0.496 5.154 4.660 -0.002 0.000 0.326 75 W C -0.914 175.591 176.519 -0.024 0.000 1.137 75 W CA -0.905 56.436 57.345 -0.007 0.000 1.252 75 W CB 1.463 30.907 29.460 -0.027 0.000 1.302 75 W HN 0.070 nan 8.180 nan 0.000 0.467 76 N N 1.923 120.836 118.700 0.355 0.000 2.370 76 N HA 0.647 5.386 4.740 -0.002 0.000 0.303 76 N C -0.878 174.717 175.510 0.143 0.000 1.103 76 N CA -0.359 52.798 53.050 0.178 0.000 0.848 76 N CB 2.221 40.779 38.487 0.118 0.000 1.235 76 N HN 0.330 nan 8.380 nan 0.000 0.496 77 S N 0.078 115.820 115.700 0.070 0.000 2.556 77 S HA 0.568 5.037 4.470 -0.002 0.000 0.271 77 S C -1.151 173.457 174.600 0.012 0.000 1.135 77 S CA -0.878 57.336 58.200 0.024 0.000 0.858 77 S CB 2.751 65.941 63.200 -0.017 0.000 1.114 77 S HN 0.573 nan 8.310 nan 0.000 0.468 78 Q N 0.299 120.100 119.800 0.001 0.000 2.456 78 Q HA 0.598 4.937 4.340 -0.002 0.000 0.284 78 Q C -1.710 174.283 176.000 -0.012 0.000 1.061 78 Q CA -0.830 54.972 55.803 -0.002 0.000 0.799 78 Q CB 2.131 30.872 28.738 0.004 0.000 1.445 78 Q HN 0.920 nan 8.270 nan 0.000 0.411 79 c N 2.303 120.895 118.600 -0.013 0.000 2.350 79 c HA 0.618 5.187 4.570 -0.002 0.000 0.348 79 c C -0.487 173.592 174.090 -0.018 0.000 1.260 79 c CA -0.339 55.979 56.329 -0.018 0.000 1.966 79 c CB 0.277 42.777 42.510 -0.017 0.000 2.380 79 c HN 0.661 nan 8.230 nan 0.000 0.535 80 K N 0.886 121.273 120.400 -0.022 0.000 2.422 80 K HA 0.490 4.808 4.320 -0.002 0.000 0.251 80 K C -0.462 176.121 176.600 -0.029 0.000 0.933 80 K CA -0.285 55.989 56.287 -0.023 0.000 0.798 80 K CB 1.961 34.448 32.500 -0.021 0.000 1.238 80 K HN 0.686 nan 8.250 nan 0.000 0.428 81 T N 0.558 115.093 114.554 -0.032 0.000 2.749 81 T HA 0.220 4.568 4.350 -0.002 0.000 0.295 81 T C 0.185 174.858 174.700 -0.045 0.000 0.936 81 T CA -0.445 61.632 62.100 -0.039 0.000 1.060 81 T CB 0.367 69.209 68.868 -0.042 0.000 0.904 81 T HN 0.579 nan 8.240 nan 0.000 0.500 82 S N 4.224 119.894 115.700 -0.049 0.000 2.693 82 S HA 0.622 5.091 4.470 -0.002 0.000 0.276 82 S C -0.321 174.235 174.600 -0.074 0.000 1.192 82 S CA -0.838 57.327 58.200 -0.059 0.000 0.994 82 S CB 1.205 64.372 63.200 -0.054 0.000 1.012 82 S HN 0.884 nan 8.310 nan 0.000 0.550 83 Q N -0.502 119.237 119.800 -0.102 0.000 2.587 83 Q HA 0.740 5.079 4.340 -0.002 0.000 0.293 83 Q C -0.925 174.960 176.000 -0.191 0.000 1.083 83 Q CA -0.984 54.740 55.803 -0.132 0.000 0.792 83 Q CB 2.129 30.778 28.738 -0.149 0.000 1.484 83 Q HN 0.801 nan 8.270 nan 0.000 0.446 84 T N -0.861 113.561 114.554 -0.221 0.000 2.739 84 T HA 0.536 4.884 4.350 -0.002 0.000 0.303 84 T C -1.971 172.573 174.700 -0.260 0.000 1.389 84 T CA -0.449 61.492 62.100 -0.265 0.000 1.001 84 T CB 0.754 69.576 68.868 -0.078 0.000 1.436 84 T HN 0.369 nan 8.240 nan 0.000 0.500 85 Y N 0.960 121.333 120.300 0.122 0.000 2.361 85 Y HA 0.648 5.197 4.550 -0.003 0.000 0.332 85 Y C 0.363 176.543 175.900 0.466 0.000 1.101 85 Y CA -0.641 57.618 58.100 0.266 0.000 1.137 85 Y CB 1.644 40.228 38.460 0.207 0.000 1.207 85 Y HN 0.518 nan 8.280 nan 0.000 0.463 86 V N 0.501 120.797 119.914 0.636 0.000 2.971 86 V HA 0.672 4.791 4.120 -0.002 0.000 0.309 86 V C -0.684 175.491 176.094 0.135 0.000 1.130 86 V CA -1.474 61.080 62.300 0.424 0.000 0.964 86 V CB 2.043 34.049 31.823 0.304 0.000 1.029 86 V HN 0.636 nan 8.190 nan 0.000 0.427 87 R N 1.803 122.111 120.500 -0.320 0.000 2.490 87 R HA 0.845 5.184 4.340 -0.002 0.000 0.280 87 R C -0.059 176.317 176.300 0.126 0.000 1.077 87 R CA 0.372 56.222 56.100 -0.417 0.000 1.065 87 R CB 1.456 31.416 30.300 -0.568 0.000 1.003 87 R HN 1.277 nan 8.270 nan 0.000 0.470 88 A N 2.416 125.345 122.820 0.181 0.000 2.515 88 A HA 0.402 4.720 4.320 -0.002 0.000 0.298 88 A C -1.389 176.146 177.584 -0.081 0.000 1.059 88 A CA -0.747 51.423 52.037 0.221 0.000 0.698 88 A CB 1.488 20.639 19.000 0.253 0.000 1.289 88 A HN 0.497 nan 8.150 nan 0.000 0.404 89 L N 2.723 123.701 121.223 -0.408 0.000 2.342 89 L HA 0.554 4.892 4.340 -0.002 0.000 0.285 89 L C 0.588 177.267 176.870 -0.318 0.000 1.095 89 L CA 0.861 55.239 54.840 -0.770 0.000 0.843 89 L CB 0.046 41.522 42.059 -0.972 0.000 1.201 89 L HN 0.906 nan 8.230 nan 0.000 0.445 90 T N 0.883 115.288 114.554 -0.248 0.000 2.888 90 T HA 0.945 5.293 4.350 -0.002 0.000 0.288 90 T C -0.183 174.450 174.700 -0.112 0.000 1.063 90 T CA -0.244 61.783 62.100 -0.123 0.000 1.010 90 T CB 1.713 70.540 68.868 -0.068 0.000 1.214 90 T HN 0.621 nan 8.240 nan 0.000 0.533 91 S N -1.068 114.595 115.700 -0.061 0.000 2.671 91 S HA 0.621 5.090 4.470 -0.002 0.000 0.277 91 S C -0.119 174.473 174.600 -0.013 0.000 1.165 91 S CA -0.936 57.237 58.200 -0.044 0.000 0.822 91 S CB 2.280 65.453 63.200 -0.045 0.000 1.150 91 S HN 0.823 nan 8.310 nan 0.000 0.479 92 E N 0.782 120.983 120.200 0.001 0.000 2.933 92 E HA 0.171 4.519 4.350 -0.002 0.000 0.301 92 E C 0.107 176.716 176.600 0.015 0.000 0.836 92 E CA -0.146 56.268 56.400 0.023 0.000 1.213 92 E CB -0.022 29.708 29.700 0.050 0.000 2.349 92 E HN 0.816 nan 8.360 nan 0.000 0.558 93 N N 2.399 121.108 118.700 0.015 0.000 3.091 93 N HA 0.061 4.799 4.740 -0.002 0.000 0.301 93 N C -0.503 175.008 175.510 0.003 0.000 1.325 93 N CA 0.118 53.173 53.050 0.008 0.000 1.143 93 N CB -0.336 38.157 38.487 0.010 0.000 1.450 93 N HN 0.329 nan 8.380 nan 0.000 0.542 94 N N 1.200 119.899 118.700 -0.001 0.000 6.631 94 N HA -0.251 4.487 4.740 -0.002 0.000 0.405 94 N C -0.632 174.873 175.510 -0.009 0.000 0.935 94 N CA 0.934 53.979 53.050 -0.008 0.000 1.347 94 N CB -0.182 38.301 38.487 -0.007 0.000 0.808 94 N HN 0.426 nan 8.380 nan 0.000 0.362 95 K N -1.228 119.165 120.400 -0.012 0.000 1.800 95 K HA -0.252 4.066 4.320 -0.002 0.000 0.567 95 K C -0.236 176.354 176.600 -0.017 0.000 1.766 95 K CA 1.032 57.312 56.287 -0.012 0.000 0.996 95 K CB -0.455 32.042 32.500 -0.005 0.000 1.627 95 K HN 0.616 nan 8.250 nan 0.000 0.691 96 L N -0.961 120.255 121.223 -0.013 0.000 3.941 96 L HA -0.213 4.126 4.340 -0.002 0.000 0.455 96 L C -0.298 176.551 176.870 -0.036 0.000 1.179 96 L CA 0.898 55.729 54.840 -0.016 0.000 0.782 96 L CB -1.578 40.479 42.059 -0.004 0.000 1.679 96 L HN 0.311 nan 8.230 nan 0.000 0.871 97 V N -0.293 119.589 119.914 -0.053 0.000 2.614 97 V HA 0.764 4.883 4.120 -0.002 0.000 0.291 97 V C 1.087 177.107 176.094 -0.124 0.000 1.049 97 V CA 0.627 62.868 62.300 -0.098 0.000 1.038 97 V CB 1.181 32.943 31.823 -0.103 0.000 0.980 97 V HN 0.729 nan 8.190 nan 0.000 0.481 98 G N 3.304 111.982 108.800 -0.204 0.000 2.322 98 G HA2 0.337 4.295 3.960 -0.002 0.000 0.295 98 G HA3 0.337 4.295 3.960 -0.002 0.000 0.295 98 G C -2.036 172.668 174.900 -0.326 0.000 1.369 98 G CA -1.003 43.963 45.100 -0.224 0.000 0.821 98 G HN 0.529 nan 8.290 nan 0.000 0.536 99 W N 0.810 122.070 121.300 -0.067 0.000 2.311 99 W HA 0.741 5.399 4.660 -0.003 0.000 0.310 99 W C 0.930 177.359 176.519 -0.149 0.000 1.274 99 W CA -0.221 57.050 57.345 -0.125 0.000 1.215 99 W CB 1.018 30.381 29.460 -0.161 0.000 1.227 99 W HN 0.309 nan 8.180 nan 0.000 0.523 100 R N 1.254 121.755 120.500 0.003 0.000 2.799 100 R HA 0.377 4.715 4.340 -0.002 0.000 0.270 100 R C -1.581 174.664 176.300 -0.091 0.000 1.010 100 R CA -1.194 54.895 56.100 -0.018 0.000 0.916 100 R CB 1.612 31.921 30.300 0.014 0.000 1.228 100 R HN 0.426 nan 8.270 nan 0.000 0.469 101 W N 3.648 124.989 121.300 0.069 0.000 2.332 101 W HA 0.391 5.050 4.660 -0.002 0.000 0.306 101 W C 0.350 176.943 176.519 0.123 0.000 1.149 101 W CA -0.330 57.068 57.345 0.089 0.000 1.271 101 W CB 0.515 29.958 29.460 -0.028 0.000 1.243 101 W HN 0.388 nan 8.180 nan 0.000 0.459 102 I N 1.373 122.141 120.570 0.330 0.000 2.750 102 I HA 0.737 4.905 4.170 -0.002 0.000 0.308 102 I C -0.181 176.103 176.117 0.279 0.000 1.016 102 I CA -1.750 59.691 61.300 0.236 0.000 1.098 102 I CB 1.814 39.850 38.000 0.060 0.000 1.279 102 I HN 0.410 nan 8.210 nan 0.000 0.454 103 R N 4.925 125.527 120.500 0.171 0.000 2.532 103 R HA 0.857 5.195 4.340 -0.002 0.000 0.295 103 R C -0.805 175.469 176.300 -0.042 0.000 0.968 103 R CA -0.737 55.387 56.100 0.040 0.000 0.916 103 R CB 1.686 31.952 30.300 -0.057 0.000 1.124 103 R HN 0.909 nan 8.270 nan 0.000 0.463 104 I N -2.188 118.346 120.570 -0.060 0.000 2.994 104 I HA 0.447 4.616 4.170 -0.002 0.000 0.306 104 I C -1.222 174.855 176.117 -0.067 0.000 1.195 104 I CA -1.419 59.837 61.300 -0.073 0.000 1.001 104 I CB 2.570 40.536 38.000 -0.056 0.000 1.244 104 I HN 0.426 nan 8.210 nan 0.000 0.437 105 D N 2.574 122.932 120.400 -0.071 0.000 2.424 105 D HA 0.166 4.805 4.640 -0.002 0.000 0.244 105 D C 0.305 176.564 176.300 -0.069 0.000 1.134 105 D CA 0.271 54.226 54.000 -0.074 0.000 0.881 105 D CB 1.831 42.584 40.800 -0.078 0.000 1.191 105 D HN 0.755 nan 8.370 nan 0.000 0.445 106 T N -0.536 113.982 114.554 -0.061 0.000 3.046 106 T HA 0.147 4.495 4.350 -0.002 0.000 0.270 106 T C 0.035 174.713 174.700 -0.037 0.000 0.920 106 T CA 0.046 62.123 62.100 -0.039 0.000 0.874 106 T CB 0.328 69.186 68.868 -0.018 0.000 1.214 106 T HN 0.388 nan 8.240 nan 0.000 0.536 107 S N -0.892 114.779 115.700 -0.048 0.000 2.656 107 S HA 0.463 4.932 4.470 -0.002 0.000 0.265 107 S C -2.111 172.464 174.600 -0.041 0.000 1.110 107 S CA -0.473 57.704 58.200 -0.038 0.000 0.821 107 S CB 1.176 64.361 63.200 -0.025 0.000 1.099 107 S HN 0.174 nan 8.310 nan 0.000 0.471 108 c N 3.501 122.081 118.600 -0.034 0.000 2.381 108 c HA 0.857 5.426 4.570 -0.002 0.000 0.328 108 c C -0.584 173.489 174.090 -0.029 0.000 1.190 108 c CA 0.255 56.564 56.329 -0.033 0.000 1.369 108 c CB -0.587 41.905 42.510 -0.031 0.000 2.029 108 c HN 1.032 nan 8.230 nan 0.000 0.448 109 V N 3.960 123.855 119.914 -0.031 0.000 2.960 109 V HA 0.763 4.882 4.120 -0.002 0.000 0.315 109 V C 0.057 176.129 176.094 -0.035 0.000 1.087 109 V CA -0.647 61.633 62.300 -0.033 0.000 0.982 109 V CB 1.057 32.859 31.823 -0.034 0.000 1.039 109 V HN 0.983 nan 8.190 nan 0.000 0.437 110 c N 3.466 122.039 118.600 -0.044 0.000 2.463 110 c HA 0.880 5.448 4.570 -0.002 0.000 0.380 110 c C 0.635 174.692 174.090 -0.056 0.000 1.264 110 c CA 0.504 56.802 56.329 -0.051 0.000 2.161 110 c CB -0.161 42.309 42.510 -0.067 0.000 2.515 110 c HN 1.571 nan 8.230 nan 0.000 0.565 111 A N 6.580 129.374 122.820 -0.044 0.000 2.330 111 A HA 0.760 5.079 4.320 -0.002 0.000 0.313 111 A C -0.710 176.858 177.584 -0.027 0.000 1.124 111 A CA -0.512 51.505 52.037 -0.034 0.000 0.774 111 A CB 0.587 19.580 19.000 -0.012 0.000 1.198 111 A HN 0.926 nan 8.150 nan 0.000 0.465 112 L N 0.000 121.201 121.223 -0.036 0.000 2.949 112 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 112 L CA 0.000 54.850 54.840 0.018 0.000 0.813 112 L CB 0.000 41.915 42.059 -0.239 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502