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 1cxp_1_B DATA FIRST_RESID 1 DATA SEQUENCE cPEQDKYRTI TGMcNNRRSP TLGASNRAFV RWLPAEYEDG FSLPYGWTPG DATA SEQUENCE VKRNGFPVAL ARAVSNEIVR FPTDQLTPDQ ERSLMFMQWG QLLDHDLDFT DATA SEQUENCE PEPA 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.092 174.090 0.003 0.000 1.270 1 c CA 0.000 56.332 56.329 0.005 0.000 1.963 1 c CB 0.000 42.513 42.510 0.005 0.000 2.134 2 P HA 0.139 nan 4.420 nan 0.000 0.264 2 P C 0.898 178.197 177.300 -0.002 0.000 1.183 2 P CA 0.236 63.337 63.100 0.002 0.000 0.763 2 P CB 0.655 32.356 31.700 0.003 0.000 0.807 3 E N 1.341 121.539 120.200 -0.003 0.000 2.160 3 E HA -0.218 4.132 4.350 0.000 0.000 0.195 3 E C 0.366 176.961 176.600 -0.009 0.000 0.991 3 E CA 1.041 57.438 56.400 -0.005 0.000 0.810 3 E CB 0.319 30.017 29.700 -0.004 0.000 0.742 3 E HN 0.537 nan 8.360 nan 0.000 0.466 4 Q N 0.127 119.919 119.800 -0.012 0.000 2.379 4 Q HA 0.209 4.549 4.340 0.000 0.000 0.278 4 Q C -1.921 174.063 176.000 -0.027 0.000 1.068 4 Q CA -0.787 55.003 55.803 -0.022 0.000 0.816 4 Q CB 1.768 30.491 28.738 -0.024 0.000 1.387 4 Q HN 0.071 nan 8.270 nan 0.000 0.413 5 D N 0.657 121.030 120.400 -0.044 0.000 2.652 5 D HA 0.357 4.997 4.640 0.000 0.000 0.285 5 D C -0.441 175.778 176.300 -0.134 0.000 1.173 5 D CA -0.601 53.363 54.000 -0.059 0.000 0.981 5 D CB 1.136 41.920 40.800 -0.027 0.000 1.440 5 D HN 0.534 nan 8.370 nan 0.000 0.485 6 K N -1.626 118.640 120.400 -0.224 0.000 2.462 6 K HA 0.238 4.558 4.320 0.000 0.000 0.201 6 K C -0.488 175.631 176.600 -0.802 0.000 1.268 6 K CA 0.193 56.148 56.287 -0.554 0.000 0.933 6 K CB 0.682 32.748 32.500 -0.724 0.000 1.162 6 K HN 0.299 nan 8.250 nan 0.000 0.527 7 Y N 0.571 120.877 120.300 0.009 0.000 2.644 7 Y HA 0.392 4.942 4.550 0.001 0.000 0.338 7 Y C -0.291 175.615 175.900 0.011 0.000 1.119 7 Y CA -1.547 56.560 58.100 0.011 0.000 1.060 7 Y CB 0.873 39.339 38.460 0.010 0.000 1.294 7 Y HN -0.310 nan 8.280 nan 0.000 0.472 8 R N 0.633 121.251 120.500 0.196 0.000 2.623 8 R HA 0.239 4.579 4.340 0.000 0.000 0.271 8 R C 0.084 176.442 176.300 0.098 0.000 1.043 8 R CA 0.124 56.290 56.100 0.110 0.000 1.083 8 R CB 0.216 30.567 30.300 0.086 0.000 0.974 8 R HN 0.785 nan 8.270 nan 0.000 0.436 9 T N -0.701 113.891 114.554 0.064 0.000 2.828 9 T HA 0.123 4.474 4.350 0.000 0.000 0.290 9 T C 1.587 176.308 174.700 0.035 0.000 1.019 9 T CA -0.875 61.254 62.100 0.048 0.000 1.031 9 T CB 0.681 69.569 68.868 0.033 0.000 1.001 9 T HN 0.318 nan 8.240 nan 0.000 0.531 10 I N 1.686 122.271 120.570 0.024 0.000 2.353 10 I HA -0.096 4.074 4.170 0.000 0.000 0.248 10 I C 2.824 178.947 176.117 0.010 0.000 1.119 10 I CA 1.803 63.111 61.300 0.013 0.000 1.417 10 I CB -1.555 36.448 38.000 0.005 0.000 1.078 10 I HN 0.970 nan 8.210 nan 0.000 0.421 11 T N -2.158 112.402 114.554 0.009 0.000 3.055 11 T HA 0.159 4.509 4.350 0.000 0.000 0.265 11 T C 1.657 176.360 174.700 0.006 0.000 1.111 11 T CA 0.874 62.977 62.100 0.004 0.000 1.118 11 T CB 0.158 69.026 68.868 -0.000 0.000 0.909 11 T HN 0.462 nan 8.240 nan 0.000 0.501 12 G N 0.996 109.805 108.800 0.014 0.000 2.217 12 G HA2 -0.289 3.671 3.960 0.000 0.000 0.246 12 G HA3 -0.289 3.671 3.960 0.000 0.000 0.246 12 G C 0.038 174.946 174.900 0.014 0.000 0.990 12 G CA 0.150 45.260 45.100 0.017 0.000 0.627 12 G HN 0.789 nan 8.290 nan 0.000 0.522 13 M N 0.795 120.401 119.600 0.010 0.000 2.250 13 M HA 0.435 4.915 4.480 0.000 0.000 0.337 13 M C 1.584 177.892 176.300 0.013 0.000 1.161 13 M CA 1.453 56.758 55.300 0.008 0.000 1.088 13 M CB -0.007 32.597 32.600 0.005 0.000 1.639 13 M HN 1.030 nan 8.290 nan 0.000 0.447 14 c N 2.511 121.118 118.600 0.012 0.000 4.933 14 c HA -0.197 4.374 4.570 0.000 0.000 0.249 14 c C 2.062 176.161 174.090 0.015 0.000 1.406 14 c CA 0.696 57.032 56.329 0.013 0.000 1.505 14 c CB -3.264 39.253 42.510 0.012 0.000 1.870 14 c HN 1.061 nan 8.230 nan 0.000 0.651 15 N N 1.805 120.516 118.700 0.019 0.000 2.058 15 N HA -0.121 4.619 4.740 0.000 0.000 0.191 15 N C 0.434 175.956 175.510 0.020 0.000 1.037 15 N CA 1.546 54.609 53.050 0.022 0.000 0.848 15 N CB -0.192 38.311 38.487 0.027 0.000 1.021 15 N HN 0.803 nan 8.380 nan 0.000 0.422 16 N N 0.801 119.513 118.700 0.020 0.000 2.420 16 N HA 0.090 4.830 4.740 0.000 0.000 0.249 16 N C 0.515 176.034 175.510 0.015 0.000 1.033 16 N CA -0.118 52.944 53.050 0.020 0.000 0.944 16 N CB 0.695 39.196 38.487 0.023 0.000 1.113 16 N HN 0.176 nan 8.380 nan 0.000 0.502 17 R N 2.308 122.815 120.500 0.013 0.000 2.119 17 R HA 0.083 4.424 4.340 0.000 0.000 0.222 17 R C 1.799 178.105 176.300 0.009 0.000 1.088 17 R CA 0.967 57.072 56.100 0.009 0.000 0.984 17 R CB 0.275 30.579 30.300 0.007 0.000 0.884 17 R HN 0.502 nan 8.270 nan 0.000 0.447 18 R N -0.633 119.873 120.500 0.011 0.000 2.115 18 R HA 0.044 4.384 4.340 0.000 0.000 0.226 18 R C 0.583 176.890 176.300 0.011 0.000 1.100 18 R CA 0.851 56.958 56.100 0.011 0.000 0.980 18 R CB 0.175 30.483 30.300 0.012 0.000 0.875 18 R HN -0.080 nan 8.270 nan 0.000 0.445 19 S N 0.024 115.732 115.700 0.014 0.000 2.216 19 S HA 0.279 4.749 4.470 0.000 0.000 0.156 19 S C -2.233 172.374 174.600 0.012 0.000 1.665 19 S CA -1.555 56.653 58.200 0.013 0.000 1.262 19 S CB 1.109 64.319 63.200 0.018 0.000 1.207 19 S HN -0.119 nan 8.310 nan 0.000 0.427 20 P HA -0.129 nan 4.420 nan 0.000 0.219 20 P C 1.481 178.784 177.300 0.005 0.000 1.144 20 P CA 1.376 64.480 63.100 0.007 0.000 0.806 20 P CB -0.050 31.653 31.700 0.005 0.000 0.771 21 T N -4.513 110.042 114.554 0.002 0.000 3.100 21 T HA 0.092 4.443 4.350 0.000 0.000 0.253 21 T C 0.691 175.388 174.700 -0.004 0.000 1.118 21 T CA -0.077 62.020 62.100 -0.005 0.000 1.058 21 T CB -0.856 68.005 68.868 -0.013 0.000 0.953 21 T HN -0.051 nan 8.240 nan 0.000 0.515 22 L N 2.078 123.305 121.223 0.007 0.000 2.562 22 L HA 0.392 4.732 4.340 0.000 0.000 0.271 22 L C 1.703 178.582 176.870 0.016 0.000 1.167 22 L CA 0.902 55.751 54.840 0.015 0.000 0.917 22 L CB -0.189 41.887 42.059 0.028 0.000 1.187 22 L HN 0.593 nan 8.230 nan 0.000 0.482 23 G N 2.243 111.049 108.800 0.010 0.000 2.199 23 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 23 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 23 G C 0.426 175.326 174.900 -0.001 0.000 0.982 23 G CA 0.026 45.134 45.100 0.013 0.000 0.632 23 G HN 0.908 nan 8.290 nan 0.000 0.529 24 A N 0.440 123.254 122.820 -0.010 0.000 2.332 24 A HA 0.750 5.070 4.320 0.000 0.000 0.258 24 A C 1.094 178.656 177.584 -0.037 0.000 1.087 24 A CA 0.960 52.988 52.037 -0.016 0.000 0.802 24 A CB 0.374 19.366 19.000 -0.013 0.000 1.042 24 A HN 1.964 nan 8.150 nan 0.000 0.489 25 S N 1.363 117.045 115.700 -0.031 0.000 2.584 25 S HA 0.231 4.702 4.470 0.000 0.000 0.270 25 S C 0.257 174.821 174.600 -0.060 0.000 1.346 25 S CA -0.078 58.096 58.200 -0.042 0.000 1.018 25 S CB 0.140 63.330 63.200 -0.018 0.000 0.899 25 S HN 0.802 nan 8.310 nan 0.000 0.542 26 N N 1.095 119.746 118.700 -0.082 0.000 2.727 26 N HA -0.126 4.615 4.740 0.000 0.000 0.251 26 N C -0.938 174.506 175.510 -0.110 0.000 1.040 26 N CA 0.735 53.730 53.050 -0.092 0.000 0.712 26 N CB -0.799 37.658 38.487 -0.051 0.000 0.912 26 N HN 0.594 nan 8.380 nan 0.000 0.545 27 R N -0.354 120.047 120.500 -0.165 0.000 2.837 27 R HA 0.696 5.036 4.340 0.000 0.000 0.271 27 R C -0.040 176.105 176.300 -0.258 0.000 0.993 27 R CA -0.596 55.408 56.100 -0.160 0.000 0.931 27 R CB 1.188 31.416 30.300 -0.119 0.000 1.206 27 R HN 0.186 nan 8.270 nan 0.000 0.474 28 A N 1.982 124.689 122.820 -0.188 0.000 2.445 28 A HA 0.407 4.727 4.320 0.000 0.000 0.242 28 A C -0.281 177.170 177.584 -0.223 0.000 1.075 28 A CA -0.110 51.805 52.037 -0.203 0.000 0.777 28 A CB -0.157 18.804 19.000 -0.064 0.000 1.013 28 A HN 0.489 nan 8.150 nan 0.000 0.493 29 F N 0.959 120.875 119.950 -0.057 0.000 2.545 29 F HA 0.248 4.775 4.527 0.001 0.000 0.348 29 F C 1.040 176.792 175.800 -0.079 0.000 1.163 29 F CA 0.529 58.477 58.000 -0.087 0.000 1.331 29 F CB 0.578 39.504 39.000 -0.123 0.000 1.138 29 F HN 0.380 nan 8.300 nan 0.000 0.602 30 V N 4.304 124.273 119.914 0.092 0.000 2.775 30 V HA 0.290 4.410 4.120 0.000 0.000 0.299 30 V C -0.009 176.079 176.094 -0.011 0.000 1.062 30 V CA -0.732 61.597 62.300 0.048 0.000 1.063 30 V CB 0.833 32.700 31.823 0.073 0.000 0.994 30 V HN 0.571 nan 8.190 nan 0.000 0.483 31 R N 5.296 125.827 120.500 0.053 0.000 2.265 31 R HA 0.188 4.528 4.340 0.000 0.000 0.328 31 R C 0.042 176.462 176.300 0.200 0.000 0.969 31 R CA -0.362 55.769 56.100 0.052 0.000 0.832 31 R CB 1.085 31.427 30.300 0.070 0.000 1.139 31 R HN 0.866 nan 8.270 nan 0.000 0.457 32 W N 2.328 123.638 121.300 0.017 0.000 2.584 32 W HA 0.145 4.805 4.660 -0.001 0.000 0.264 32 W C 0.416 176.938 176.519 0.005 0.000 1.264 32 W CA 0.262 57.614 57.345 0.011 0.000 1.306 32 W CB -0.021 29.442 29.460 0.005 0.000 1.110 32 W HN 0.292 nan 8.180 nan 0.000 0.606 33 L N -0.417 120.931 121.223 0.208 0.000 2.424 33 L HA 0.350 4.690 4.340 0.000 0.000 0.258 33 L C -2.171 174.741 176.870 0.070 0.000 0.995 33 L CA -2.081 52.828 54.840 0.115 0.000 0.821 33 L CB 1.937 44.048 42.059 0.088 0.000 1.383 33 L HN -0.506 nan 8.230 nan 0.000 0.410 34 P HA 0.112 nan 4.420 nan 0.000 0.266 34 P C -0.632 176.667 177.300 -0.000 0.000 1.195 34 P CA -0.146 62.978 63.100 0.040 0.000 0.768 34 P CB 0.613 32.341 31.700 0.046 0.000 0.838 35 A N 2.784 125.589 122.820 -0.025 0.000 2.425 35 A HA 0.153 4.473 4.320 0.000 0.000 0.242 35 A C 0.060 177.536 177.584 -0.180 0.000 1.077 35 A CA -0.054 51.882 52.037 -0.169 0.000 0.781 35 A CB 0.014 18.876 19.000 -0.229 0.000 1.020 35 A HN 0.585 nan 8.150 nan 0.000 0.494 36 E N 0.683 120.695 120.200 -0.314 0.000 2.331 36 E HA 0.393 4.743 4.350 0.000 0.000 0.243 36 E C -1.824 174.609 176.600 -0.277 0.000 0.925 36 E CA -0.024 56.300 56.400 -0.127 0.000 0.760 36 E CB 1.111 30.841 29.700 0.050 0.000 1.254 36 E HN 0.604 nan 8.360 nan 0.000 0.419 37 Y N 0.620 120.842 120.300 -0.129 0.000 2.487 37 Y HA 0.131 4.681 4.550 -0.000 0.000 0.337 37 Y C 1.628 177.154 175.900 -0.624 0.000 1.076 37 Y CA -0.846 57.020 58.100 -0.390 0.000 1.115 37 Y CB 1.255 39.511 38.460 -0.341 0.000 1.235 37 Y HN 0.463 nan 8.280 nan 0.000 0.468 38 E N 0.728 120.483 120.200 -0.741 0.000 2.086 38 E HA -0.266 4.084 4.350 0.000 0.000 0.200 38 E C 0.573 177.015 176.600 -0.263 0.000 1.012 38 E CA 2.036 58.039 56.400 -0.661 0.000 0.812 38 E CB 0.091 29.531 29.700 -0.434 0.000 0.743 38 E HN 0.857 nan 8.360 nan 0.000 0.453 39 D N -2.219 117.995 120.400 -0.310 0.000 2.340 39 D HA 0.096 4.736 4.640 0.000 0.000 0.217 39 D C 1.177 177.380 176.300 -0.161 0.000 1.081 39 D CA 0.743 54.586 54.000 -0.261 0.000 0.842 39 D CB 0.584 41.105 40.800 -0.465 0.000 0.934 39 D HN 0.347 nan 8.370 nan 0.000 0.511 40 G N 0.649 109.398 108.800 -0.085 0.000 2.268 40 G HA2 -0.336 3.624 3.960 0.000 0.000 0.240 40 G HA3 -0.336 3.624 3.960 0.000 0.000 0.240 40 G C 0.605 175.629 174.900 0.207 0.000 1.010 40 G CA 0.377 45.537 45.100 0.100 0.000 0.618 40 G HN 0.541 nan 8.290 nan 0.000 0.516 41 F N -2.309 117.657 119.950 0.027 0.000 2.925 41 F HA 0.713 5.240 4.527 0.001 0.000 0.359 41 F C 1.216 176.740 175.800 -0.460 0.000 1.038 41 F CA 0.882 58.856 58.000 -0.043 0.000 1.130 41 F CB 0.198 39.157 39.000 -0.068 0.000 1.093 41 F HN 0.336 nan 8.300 nan 0.000 0.561 42 S N -0.201 114.725 115.700 -1.291 0.000 3.050 42 S HA 0.413 4.883 4.470 0.000 0.000 0.261 42 S C -0.061 173.828 174.600 -1.186 0.000 1.057 42 S CA -0.192 57.233 58.200 -1.292 0.000 1.012 42 S CB -0.373 62.359 63.200 -0.779 0.000 0.919 42 S HN 0.121 nan 8.310 nan 0.000 0.429 43 L N 4.486 125.164 121.223 -0.909 0.000 2.367 43 L HA 0.421 4.762 4.340 0.000 0.000 0.275 43 L C -2.290 174.390 176.870 -0.317 0.000 1.129 43 L CA -1.845 52.569 54.840 -0.710 0.000 0.839 43 L CB 0.618 42.256 42.059 -0.701 0.000 1.133 43 L HN 0.263 nan 8.230 nan 0.000 0.453 44 P HA 0.031 nan 4.420 nan 0.000 0.279 44 P C -0.925 176.405 177.300 0.049 0.000 1.239 44 P CA -0.296 62.845 63.100 0.069 0.000 0.789 44 P CB 0.458 32.246 31.700 0.147 0.000 0.933 45 Y N 1.017 121.393 120.300 0.127 0.000 2.712 45 Y HA 0.187 4.737 4.550 0.000 0.000 0.333 45 Y C 2.085 178.062 175.900 0.127 0.000 1.225 45 Y CA 2.022 60.187 58.100 0.107 0.000 1.499 45 Y CB -0.090 38.407 38.460 0.062 0.000 1.288 45 Y HN 0.816 nan 8.280 nan 0.000 0.575 46 G N 2.393 111.379 108.800 0.309 0.000 2.194 46 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 46 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 46 G C 0.987 175.996 174.900 0.182 0.000 0.987 46 G CA 0.226 45.448 45.100 0.203 0.000 0.635 46 G HN 0.814 nan 8.290 nan 0.000 0.520 47 W N 1.611 122.927 121.300 0.027 0.000 2.379 47 W HA 0.115 4.776 4.660 0.001 0.000 0.307 47 W C 0.113 176.629 176.519 -0.004 0.000 1.200 47 W CA 1.874 59.215 57.345 -0.006 0.000 1.297 47 W CB -0.091 29.340 29.460 -0.048 0.000 1.140 47 W HN 0.195 nan 8.180 nan 0.000 0.507 48 T N 2.881 117.562 114.554 0.211 0.000 2.743 48 T HA 0.267 4.617 4.350 0.000 0.000 0.292 48 T C -2.449 172.285 174.700 0.058 0.000 0.972 48 T CA -1.073 61.094 62.100 0.112 0.000 0.967 48 T CB 1.403 70.373 68.868 0.170 0.000 0.926 48 T HN -0.213 nan 8.240 nan 0.000 0.459 49 P HA 0.141 nan 4.420 nan 0.000 0.263 49 P C 1.178 178.495 177.300 0.029 0.000 1.175 49 P CA 1.041 64.144 63.100 0.005 0.000 0.761 49 P CB 0.234 31.922 31.700 -0.019 0.000 0.794 50 G N 1.350 110.171 108.800 0.034 0.000 2.245 50 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 50 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 50 G C 0.197 175.129 174.900 0.054 0.000 0.985 50 G CA 0.042 45.164 45.100 0.037 0.000 0.625 50 G HN 0.556 nan 8.290 nan 0.000 0.536 51 V N 2.666 122.628 119.914 0.080 0.000 2.405 51 V HA 0.311 4.431 4.120 0.000 0.000 0.264 51 V C 0.949 177.126 176.094 0.139 0.000 1.048 51 V CA 0.041 62.407 62.300 0.109 0.000 0.966 51 V CB 1.000 32.901 31.823 0.131 0.000 1.015 51 V HN 0.374 nan 8.190 nan 0.000 0.477 52 K N 4.301 124.763 120.400 0.103 0.000 2.102 52 K HA 0.510 4.830 4.320 0.000 0.000 0.244 52 K C 0.093 176.742 176.600 0.081 0.000 1.021 52 K CA -0.744 55.588 56.287 0.075 0.000 0.913 52 K CB 1.111 33.619 32.500 0.013 0.000 1.062 52 K HN 0.518 nan 8.250 nan 0.000 0.485 53 R N 1.505 121.969 120.500 -0.059 0.000 2.360 53 R HA 0.077 4.418 4.340 0.000 0.000 0.318 53 R C -0.695 175.526 176.300 -0.132 0.000 0.950 53 R CA -0.052 55.848 56.100 -0.334 0.000 0.837 53 R CB 0.175 29.998 30.300 -0.795 0.000 1.165 53 R HN 0.882 nan 8.270 nan 0.000 0.458 54 N N 3.120 121.778 118.700 -0.069 0.000 2.727 54 N HA -0.243 4.497 4.740 0.000 0.000 0.249 54 N C 0.432 175.962 175.510 0.035 0.000 1.048 54 N CA 0.892 53.946 53.050 0.006 0.000 0.714 54 N CB -0.585 37.912 38.487 0.017 0.000 0.959 54 N HN 1.099 nan 8.380 nan 0.000 0.544 55 G N -1.998 106.750 108.800 -0.086 0.000 2.175 55 G HA2 -0.283 3.678 3.960 0.000 0.000 0.244 55 G HA3 -0.283 3.678 3.960 0.000 0.000 0.244 55 G C -0.106 174.382 174.900 -0.686 0.000 0.982 55 G CA 0.406 45.290 45.100 -0.360 0.000 0.641 55 G HN 0.388 nan 8.290 nan 0.000 0.527 56 F N 0.262 120.188 119.950 -0.041 0.000 2.599 56 F HA 0.611 5.138 4.527 0.000 0.000 0.311 56 F C -2.350 173.429 175.800 -0.035 0.000 1.076 56 F CA -2.469 55.510 58.000 -0.036 0.000 0.937 56 F CB 1.920 40.894 39.000 -0.043 0.000 1.282 56 F HN -0.206 nan 8.300 nan 0.000 0.460 57 P HA 0.095 nan 4.420 nan 0.000 0.268 57 P C -0.767 176.585 177.300 0.086 0.000 1.205 57 P CA -0.140 63.020 63.100 0.100 0.000 0.771 57 P CB 0.511 32.264 31.700 0.087 0.000 0.858 58 V N 2.830 122.785 119.914 0.069 0.000 2.508 58 V HA 0.278 4.398 4.120 0.000 0.000 0.281 58 V C 0.808 176.930 176.094 0.047 0.000 1.041 58 V CA -0.240 62.093 62.300 0.055 0.000 1.016 58 V CB 0.237 32.120 31.823 0.100 0.000 0.984 58 V HN 0.642 nan 8.190 nan 0.000 0.478 59 A N 5.880 128.718 122.820 0.030 0.000 2.409 59 A HA 0.583 4.903 4.320 0.000 0.000 0.262 59 A C -0.303 177.298 177.584 0.028 0.000 1.113 59 A CA -0.521 51.529 52.037 0.023 0.000 0.790 59 A CB 0.053 19.057 19.000 0.006 0.000 1.046 59 A HN 0.709 nan 8.150 nan 0.000 0.496 60 L N 2.237 123.474 121.223 0.025 0.000 2.540 60 L HA 0.096 4.437 4.340 0.000 0.000 0.276 60 L C 1.802 178.685 176.870 0.022 0.000 1.212 60 L CA 1.241 56.095 54.840 0.024 0.000 0.893 60 L CB 0.138 42.206 42.059 0.016 0.000 1.138 60 L HN 0.891 nan 8.230 nan 0.000 0.491 61 A N 3.926 126.761 122.820 0.026 0.000 1.908 61 A HA -0.231 4.089 4.320 0.000 0.000 0.218 61 A C 2.290 179.886 177.584 0.019 0.000 1.181 61 A CA 1.808 53.859 52.037 0.024 0.000 0.627 61 A CB -0.387 18.631 19.000 0.028 0.000 0.818 61 A HN 0.808 nan 8.150 nan 0.000 0.445 62 R N 0.089 120.599 120.500 0.017 0.000 2.092 62 R HA 0.027 4.368 4.340 0.000 0.000 0.231 62 R C 2.110 178.418 176.300 0.014 0.000 1.119 62 R CA 1.809 57.918 56.100 0.015 0.000 0.970 62 R CB -0.843 29.464 30.300 0.012 0.000 0.864 62 R HN 0.391 nan 8.270 nan 0.000 0.440 63 A N -0.213 122.615 122.820 0.013 0.000 1.877 63 A HA -0.089 4.231 4.320 0.000 0.000 0.216 63 A C 2.283 179.874 177.584 0.012 0.000 1.186 63 A CA 1.764 53.808 52.037 0.011 0.000 0.620 63 A CB -0.748 18.258 19.000 0.011 0.000 0.822 63 A HN 0.174 nan 8.150 nan 0.000 0.443 64 V N -0.331 119.590 119.914 0.011 0.000 2.407 64 V HA -0.216 3.904 4.120 0.000 0.000 0.248 64 V C 2.792 178.895 176.094 0.015 0.000 1.055 64 V CA 2.296 64.601 62.300 0.008 0.000 1.049 64 V CB -0.831 30.995 31.823 0.005 0.000 0.662 64 V HN 0.662 nan 8.190 nan 0.000 0.455 65 S N 0.408 116.119 115.700 0.019 0.000 2.368 65 S HA -0.203 4.267 4.470 0.000 0.000 0.225 65 S C 1.931 176.550 174.600 0.032 0.000 1.030 65 S CA 1.772 59.988 58.200 0.027 0.000 0.999 65 S CB -0.421 62.795 63.200 0.027 0.000 0.844 65 S HN 0.652 nan 8.310 nan 0.000 0.459 66 N N 1.209 119.924 118.700 0.024 0.000 2.188 66 N HA -0.029 4.711 4.740 0.000 0.000 0.184 66 N C 1.655 177.181 175.510 0.027 0.000 1.018 66 N CA 1.102 54.166 53.050 0.024 0.000 0.858 66 N CB -0.357 38.139 38.487 0.016 0.000 0.989 66 N HN 0.477 nan 8.380 nan 0.000 0.426 67 E N -0.013 120.200 120.200 0.022 0.000 2.190 67 E HA 0.146 4.496 4.350 0.000 0.000 0.191 67 E C 1.836 178.450 176.600 0.023 0.000 0.978 67 E CA 0.374 56.786 56.400 0.019 0.000 0.839 67 E CB 0.426 30.133 29.700 0.011 0.000 0.787 67 E HN 0.420 nan 8.360 nan 0.000 0.473 68 I N -0.575 120.010 120.570 0.024 0.000 3.718 68 I HA -0.034 4.136 4.170 0.000 0.000 0.297 68 I C 1.900 178.039 176.117 0.036 0.000 1.220 68 I CA 0.216 61.529 61.300 0.021 0.000 1.381 68 I CB 0.533 38.536 38.000 0.006 0.000 1.238 68 I HN -0.151 nan 8.210 nan 0.000 0.448 69 V N 0.525 120.470 119.914 0.052 0.000 2.500 69 V HA 0.021 4.142 4.120 0.000 0.000 0.243 69 V C 1.444 177.638 176.094 0.167 0.000 1.039 69 V CA 0.344 62.693 62.300 0.083 0.000 1.053 69 V CB -0.476 31.389 31.823 0.070 0.000 0.695 69 V HN 0.290 nan 8.190 nan 0.000 0.463 70 R N 1.372 121.952 120.500 0.133 0.000 2.537 70 R HA 0.124 4.465 4.340 0.000 0.000 0.281 70 R C -0.826 175.619 176.300 0.241 0.000 0.988 70 R CA 0.318 56.503 56.100 0.142 0.000 1.077 70 R CB 0.058 30.397 30.300 0.066 0.000 0.932 70 R HN 0.412 nan 8.270 nan 0.000 0.409 71 F N 2.599 122.552 119.950 0.004 0.000 2.654 71 F HA 0.527 5.054 4.527 0.000 0.000 0.308 71 F C -2.840 172.963 175.800 0.005 0.000 1.108 71 F CA -2.992 55.010 58.000 0.004 0.000 0.957 71 F CB 0.634 39.637 39.000 0.005 0.000 1.309 71 F HN 0.399 nan 8.300 nan 0.000 0.446 72 P HA 0.241 nan 4.420 nan 0.000 0.266 72 P C 0.591 177.674 177.300 -0.361 0.000 1.215 72 P CA -0.040 62.948 63.100 -0.187 0.000 0.763 72 P CB 1.104 32.791 31.700 -0.020 0.000 0.806 73 T N 1.104 115.400 114.554 -0.430 0.000 2.849 73 T HA -0.189 4.161 4.350 0.000 0.000 0.270 73 T C 1.115 175.756 174.700 -0.098 0.000 1.066 73 T CA 1.897 63.767 62.100 -0.382 0.000 1.130 73 T CB -0.627 68.089 68.868 -0.253 0.000 0.864 73 T HN 0.637 nan 8.240 nan 0.000 0.481 74 D N 1.059 121.429 120.400 -0.049 0.000 2.310 74 D HA -0.112 4.528 4.640 0.000 0.000 0.212 74 D C 1.936 178.279 176.300 0.072 0.000 0.965 74 D CA 0.577 54.585 54.000 0.014 0.000 0.879 74 D CB -0.283 40.519 40.800 0.004 0.000 0.921 74 D HN 0.210 nan 8.370 nan 0.000 0.510 75 Q N -0.014 119.868 119.800 0.136 0.000 2.432 75 Q HA 0.139 4.479 4.340 0.000 0.000 0.205 75 Q C 0.881 177.036 176.000 0.258 0.000 0.945 75 Q CA -0.202 55.722 55.803 0.201 0.000 0.924 75 Q CB 0.047 28.948 28.738 0.272 0.000 1.016 75 Q HN 0.490 nan 8.270 nan 0.000 0.503 76 L N 2.137 123.571 121.223 0.351 0.000 2.615 76 L HA -0.057 4.284 4.340 0.000 0.000 0.284 76 L C -0.545 176.409 176.870 0.140 0.000 1.237 76 L CA 0.734 55.766 54.840 0.320 0.000 0.905 76 L CB 0.535 42.760 42.059 0.277 0.000 1.149 76 L HN -0.071 nan 8.230 nan 0.000 0.499 77 T N 6.281 120.884 114.554 0.082 0.000 2.801 77 T HA 0.387 4.737 4.350 0.000 0.000 0.306 77 T C -2.201 172.523 174.700 0.041 0.000 1.020 77 T CA -0.883 61.242 62.100 0.041 0.000 0.948 77 T CB 0.782 69.652 68.868 0.004 0.000 0.962 77 T HN 0.502 nan 8.240 nan 0.000 0.465 78 P HA 0.148 nan 4.420 nan 0.000 0.267 78 P C -0.312 177.003 177.300 0.026 0.000 1.209 78 P CA -0.437 62.686 63.100 0.039 0.000 0.763 78 P CB 0.414 32.135 31.700 0.034 0.000 0.816 79 D N 2.569 122.986 120.400 0.029 0.000 2.342 79 D HA -0.022 4.619 4.640 0.000 0.000 0.260 79 D C 0.834 177.134 176.300 -0.001 0.000 1.278 79 D CA 0.282 54.290 54.000 0.014 0.000 0.910 79 D CB 0.617 41.433 40.800 0.025 0.000 1.079 79 D HN 0.313 nan 8.370 nan 0.000 0.496 80 Q N 2.333 122.127 119.800 -0.010 0.000 2.364 80 Q HA -0.126 4.214 4.340 0.000 0.000 0.209 80 Q C 0.451 176.433 176.000 -0.030 0.000 0.977 80 Q CA 0.986 56.780 55.803 -0.015 0.000 0.885 80 Q CB 0.315 29.045 28.738 -0.014 0.000 0.941 80 Q HN 0.559 nan 8.270 nan 0.000 0.464 81 E N -0.393 119.777 120.200 -0.050 0.000 2.734 81 E HA 0.154 4.504 4.350 0.000 0.000 0.211 81 E C -0.645 175.876 176.600 -0.130 0.000 0.991 81 E CA -0.113 56.239 56.400 -0.080 0.000 1.065 81 E CB 0.765 30.415 29.700 -0.084 0.000 1.047 81 E HN -0.046 nan 8.360 nan 0.000 0.470 82 R N 0.385 120.824 120.500 -0.103 0.000 2.651 82 R HA 0.359 4.699 4.340 0.000 0.000 0.278 82 R C -0.457 175.839 176.300 -0.006 0.000 1.010 82 R CA -0.605 55.415 56.100 -0.133 0.000 0.896 82 R CB 1.737 31.919 30.300 -0.196 0.000 1.211 82 R HN 0.114 nan 8.270 nan 0.000 0.456 83 S N 0.878 116.596 115.700 0.030 0.000 2.652 83 S HA 0.185 4.655 4.470 0.000 0.000 0.270 83 S C 1.099 175.785 174.600 0.144 0.000 1.243 83 S CA -0.732 57.513 58.200 0.074 0.000 0.999 83 S CB 1.040 64.277 63.200 0.062 0.000 0.973 83 S HN 0.523 nan 8.310 nan 0.000 0.544 84 L N 0.815 122.104 121.223 0.111 0.000 2.265 84 L HA 0.093 4.433 4.340 0.000 0.000 0.215 84 L C 2.169 179.117 176.870 0.131 0.000 1.117 84 L CA 1.554 56.463 54.840 0.115 0.000 0.782 84 L CB -1.188 40.917 42.059 0.077 0.000 0.914 84 L HN 0.918 nan 8.230 nan 0.000 0.441 85 M N -1.818 117.865 119.600 0.138 0.000 2.279 85 M HA -0.209 4.271 4.480 0.000 0.000 0.264 85 M C 1.904 178.345 176.300 0.235 0.000 1.062 85 M CA 1.466 56.861 55.300 0.158 0.000 1.099 85 M CB -0.666 32.011 32.600 0.127 0.000 1.394 85 M HN 0.313 nan 8.290 nan 0.000 0.426 86 F N 0.189 120.182 119.950 0.072 0.000 2.134 86 F HA -0.220 4.307 4.527 0.000 0.000 0.299 86 F C 2.197 178.060 175.800 0.105 0.000 1.097 86 F CA 1.891 59.940 58.000 0.082 0.000 1.264 86 F CB -0.570 38.457 39.000 0.045 0.000 1.001 86 F HN 0.261 nan 8.300 nan 0.000 0.479 87 M N 0.158 119.782 119.600 0.040 0.000 2.099 87 M HA -0.212 4.269 4.480 0.000 0.000 0.262 87 M C 2.170 178.434 176.300 -0.061 0.000 1.067 87 M CA 1.886 57.138 55.300 -0.081 0.000 1.124 87 M CB -0.962 31.643 32.600 0.008 0.000 1.353 87 M HN 0.298 nan 8.290 nan 0.000 0.410 88 Q N -0.086 119.726 119.800 0.021 0.000 2.119 88 Q HA -0.198 4.142 4.340 0.000 0.000 0.201 88 Q C 1.871 177.871 176.000 0.001 0.000 0.972 88 Q CA 2.061 57.867 55.803 0.005 0.000 0.847 88 Q CB -0.904 27.862 28.738 0.047 0.000 0.903 88 Q HN 0.707 nan 8.270 nan 0.000 0.433 89 W N 0.202 121.457 121.300 -0.075 0.000 2.363 89 W HA -0.098 4.562 4.660 0.000 0.000 0.296 89 W C 1.577 178.025 176.519 -0.119 0.000 1.212 89 W CA 1.638 58.941 57.345 -0.070 0.000 1.260 89 W CB -0.513 28.935 29.460 -0.020 0.000 1.131 89 W HN 0.304 nan 8.180 nan 0.000 0.530 90 G N 0.455 109.218 108.800 -0.061 0.000 2.446 90 G HA2 -0.380 3.580 3.960 0.000 0.000 0.217 90 G HA3 -0.380 3.580 3.960 0.000 0.000 0.217 90 G C 1.449 176.204 174.900 -0.241 0.000 1.168 90 G CA 1.232 46.231 45.100 -0.168 0.000 0.771 90 G HN 0.420 nan 8.290 nan 0.000 0.551 91 Q N -0.554 119.087 119.800 -0.265 0.000 2.079 91 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 91 Q C 2.491 178.125 176.000 -0.608 0.000 0.974 91 Q CA 1.178 56.745 55.803 -0.394 0.000 0.840 91 Q CB -0.198 28.333 28.738 -0.346 0.000 0.898 91 Q HN 0.420 nan 8.270 nan 0.000 0.430 92 L N 0.598 121.518 121.223 -0.505 0.000 2.017 92 L HA -0.175 4.165 4.340 0.000 0.000 0.208 92 L C 2.175 178.754 176.870 -0.485 0.000 1.073 92 L CA 1.496 56.027 54.840 -0.514 0.000 0.745 92 L CB -0.678 41.042 42.059 -0.565 0.000 0.894 92 L HN 0.366 nan 8.230 nan 0.000 0.432 93 L N -0.224 120.647 121.223 -0.587 0.000 2.046 93 L HA -0.217 4.124 4.340 0.000 0.000 0.208 93 L C 2.283 179.053 176.870 -0.167 0.000 1.077 93 L CA 2.194 56.791 54.840 -0.404 0.000 0.747 93 L CB -1.170 40.674 42.059 -0.358 0.000 0.896 93 L HN 0.536 nan 8.230 nan 0.000 0.432 94 D N -0.999 119.316 120.400 -0.141 0.000 2.133 94 D HA -0.282 4.358 4.640 0.000 0.000 0.195 94 D C 1.712 178.101 176.300 0.147 0.000 0.997 94 D CA 1.702 55.707 54.000 0.007 0.000 0.840 94 D CB -0.156 40.656 40.800 0.020 0.000 0.947 94 D HN 0.684 nan 8.370 nan 0.000 0.452 95 H N -0.897 118.129 119.070 -0.072 0.000 2.555 95 H HA -0.043 4.513 4.556 0.000 0.000 0.269 95 H C 1.101 176.395 175.328 -0.057 0.000 0.988 95 H CA 0.275 56.292 56.048 -0.051 0.000 1.178 95 H CB 0.464 30.173 29.762 -0.088 0.000 1.373 95 H HN 0.116 nan 8.280 nan 0.000 0.588 96 D N 0.301 120.723 120.400 0.036 0.000 2.305 96 D HA -0.019 4.621 4.640 0.000 0.000 0.206 96 D C 1.846 178.167 176.300 0.035 0.000 0.974 96 D CA 0.322 54.324 54.000 0.004 0.000 0.871 96 D CB 0.456 41.228 40.800 -0.045 0.000 0.947 96 D HN 0.347 nan 8.370 nan 0.000 0.516 97 L N -0.124 121.132 121.223 0.056 0.000 2.269 97 L HA 0.208 4.548 4.340 0.000 0.000 0.200 97 L C 0.254 177.188 176.870 0.107 0.000 1.069 97 L CA 0.456 55.338 54.840 0.071 0.000 0.804 97 L CB 0.120 42.215 42.059 0.061 0.000 0.987 97 L HN -0.012 nan 8.230 nan 0.000 0.468 98 D N -1.295 119.189 120.400 0.140 0.000 2.837 98 D HA 0.300 4.940 4.640 0.000 0.000 0.220 98 D C -1.574 174.870 176.300 0.239 0.000 1.236 98 D CA -0.353 53.767 54.000 0.200 0.000 0.838 98 D CB 2.918 43.873 40.800 0.258 0.000 1.647 98 D HN -0.185 nan 8.370 nan 0.000 0.486 99 F N 0.924 120.913 119.950 0.065 0.000 2.562 99 F HA 0.372 4.899 4.527 -0.000 0.000 0.319 99 F C -1.152 174.693 175.800 0.076 0.000 1.154 99 F CA -0.360 57.650 58.000 0.016 0.000 0.931 99 F CB 2.302 41.267 39.000 -0.058 0.000 1.198 99 F HN 0.212 nan 8.300 nan 0.000 0.444 100 T N 7.882 122.035 114.554 -0.669 0.000 2.910 100 T HA 0.328 4.678 4.350 0.000 0.000 0.323 100 T C -2.440 171.819 174.700 -0.736 0.000 1.091 100 T CA -1.087 60.761 62.100 -0.420 0.000 0.960 100 T CB 0.370 69.184 68.868 -0.089 0.000 1.024 100 T HN 0.354 nan 8.240 nan 0.000 0.509 101 P HA 0.208 nan 4.420 nan 0.000 0.267 101 P C -0.348 176.837 177.300 -0.190 0.000 1.200 101 P CA -0.065 62.808 63.100 -0.378 0.000 0.772 101 P CB 1.176 32.789 31.700 -0.144 0.000 0.855 102 E N 1.303 121.445 120.200 -0.097 0.000 2.369 102 E HA 0.443 4.793 4.350 0.000 0.000 0.270 102 E C -2.106 174.494 176.600 -0.001 0.000 0.909 102 E CA -1.803 54.574 56.400 -0.038 0.000 0.775 102 E CB 0.841 30.529 29.700 -0.020 0.000 1.270 102 E HN 0.478 nan 8.360 nan 0.000 0.445 103 P HA 0.209 nan 4.420 nan 0.000 0.271 103 P C -0.915 176.399 177.300 0.023 0.000 1.218 103 P CA -0.278 62.830 63.100 0.013 0.000 0.780 103 P CB 0.866 32.572 31.700 0.011 0.000 0.901 104 A N 0.000 122.835 122.820 0.024 0.000 2.254 104 A HA 0.000 4.320 4.320 0.000 0.000 0.244 104 A CA 0.000 52.053 52.037 0.026 0.000 0.836 104 A CB 0.000 19.015 19.000 0.025 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486