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 1d5l_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 0.000 174.091 174.090 0.002 0.000 1.270 1 c CA 0.000 56.331 56.329 0.004 0.000 1.963 1 c CB 0.000 42.513 42.510 0.004 0.000 2.134 2 P HA 0.153 nan 4.420 nan 0.000 0.265 2 P C 0.895 178.193 177.300 -0.003 0.000 1.193 2 P CA 0.205 63.305 63.100 -0.000 0.000 0.765 2 P CB 0.674 32.374 31.700 0.000 0.000 0.823 3 E N 1.257 121.455 120.200 -0.004 0.000 2.160 3 E HA -0.211 4.139 4.350 0.000 0.000 0.195 3 E C 0.360 176.953 176.600 -0.011 0.000 0.991 3 E CA 1.045 57.442 56.400 -0.006 0.000 0.810 3 E CB 0.330 30.026 29.700 -0.006 0.000 0.742 3 E HN 0.531 nan 8.360 nan 0.000 0.466 4 Q N 0.234 120.025 119.800 -0.014 0.000 2.345 4 Q HA 0.203 4.543 4.340 0.000 0.000 0.275 4 Q C -1.928 174.054 176.000 -0.031 0.000 1.063 4 Q CA -0.788 55.001 55.803 -0.024 0.000 0.819 4 Q CB 1.758 30.480 28.738 -0.027 0.000 1.356 4 Q HN 0.057 nan 8.270 nan 0.000 0.418 5 D N 0.887 121.258 120.400 -0.048 0.000 2.652 5 D HA 0.363 5.004 4.640 0.000 0.000 0.285 5 D C -0.426 175.791 176.300 -0.139 0.000 1.173 5 D CA -0.610 53.352 54.000 -0.064 0.000 0.981 5 D CB 1.170 41.951 40.800 -0.031 0.000 1.440 5 D HN 0.529 nan 8.370 nan 0.000 0.485 6 K N -1.613 118.648 120.400 -0.232 0.000 2.462 6 K HA 0.240 4.560 4.320 0.000 0.000 0.201 6 K C -0.482 175.645 176.600 -0.789 0.000 1.268 6 K CA 0.201 56.158 56.287 -0.550 0.000 0.933 6 K CB 0.640 32.691 32.500 -0.749 0.000 1.162 6 K HN 0.292 nan 8.250 nan 0.000 0.527 7 Y N 0.553 120.858 120.300 0.009 0.000 2.669 7 Y HA 0.408 4.958 4.550 0.001 0.000 0.335 7 Y C -0.242 175.664 175.900 0.011 0.000 1.116 7 Y CA -1.574 56.532 58.100 0.011 0.000 1.081 7 Y CB 0.849 39.315 38.460 0.010 0.000 1.297 7 Y HN -0.321 nan 8.280 nan 0.000 0.484 8 R N 0.580 121.200 120.500 0.200 0.000 2.590 8 R HA 0.267 4.607 4.340 0.000 0.000 0.274 8 R C 0.086 176.445 176.300 0.098 0.000 1.061 8 R CA 0.040 56.206 56.100 0.111 0.000 1.081 8 R CB 0.317 30.669 30.300 0.086 0.000 0.984 8 R HN 0.794 nan 8.270 nan 0.000 0.448 9 T N -0.667 113.925 114.554 0.064 0.000 2.813 9 T HA 0.111 4.461 4.350 0.000 0.000 0.297 9 T C 1.587 176.309 174.700 0.036 0.000 1.036 9 T CA -0.870 61.259 62.100 0.048 0.000 1.044 9 T CB 0.651 69.539 68.868 0.033 0.000 0.993 9 T HN 0.301 nan 8.240 nan 0.000 0.535 10 I N 1.685 122.269 120.570 0.024 0.000 2.353 10 I HA -0.095 4.075 4.170 0.000 0.000 0.248 10 I C 2.822 178.945 176.117 0.010 0.000 1.119 10 I CA 1.869 63.178 61.300 0.014 0.000 1.417 10 I CB -1.603 36.401 38.000 0.006 0.000 1.078 10 I HN 0.977 nan 8.210 nan 0.000 0.421 11 T N -2.227 112.332 114.554 0.009 0.000 3.088 11 T HA 0.192 4.542 4.350 0.000 0.000 0.259 11 T C 1.634 176.338 174.700 0.006 0.000 1.122 11 T CA 0.801 62.904 62.100 0.004 0.000 1.095 11 T CB 0.175 69.043 68.868 -0.000 0.000 0.930 11 T HN 0.467 nan 8.240 nan 0.000 0.508 12 G N 1.002 109.810 108.800 0.014 0.000 2.225 12 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 12 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 12 G C 0.034 174.942 174.900 0.015 0.000 0.988 12 G CA 0.162 45.272 45.100 0.017 0.000 0.625 12 G HN 0.761 nan 8.290 nan 0.000 0.527 13 M N 0.703 120.309 119.600 0.010 0.000 2.245 13 M HA 0.426 4.906 4.480 0.000 0.000 0.335 13 M C 1.608 177.916 176.300 0.013 0.000 1.155 13 M CA 1.484 56.788 55.300 0.008 0.000 1.055 13 M CB -0.047 32.556 32.600 0.005 0.000 1.670 13 M HN 1.020 nan 8.290 nan 0.000 0.447 14 c N 2.425 121.032 118.600 0.012 0.000 4.933 14 c HA -0.202 4.368 4.570 0.000 0.000 0.249 14 c C 2.090 176.189 174.090 0.015 0.000 1.406 14 c CA 0.694 57.031 56.329 0.012 0.000 1.505 14 c CB -3.232 39.284 42.510 0.011 0.000 1.870 14 c HN 1.060 nan 8.230 nan 0.000 0.651 15 N N 1.837 120.548 118.700 0.019 0.000 2.043 15 N HA -0.129 4.611 4.740 0.000 0.000 0.193 15 N C 0.434 175.956 175.510 0.020 0.000 1.037 15 N CA 1.593 54.657 53.050 0.022 0.000 0.851 15 N CB -0.220 38.283 38.487 0.027 0.000 1.027 15 N HN 0.806 nan 8.380 nan 0.000 0.422 16 N N 0.852 119.564 118.700 0.020 0.000 2.420 16 N HA 0.080 4.821 4.740 0.000 0.000 0.249 16 N C 0.566 176.085 175.510 0.015 0.000 1.033 16 N CA -0.109 52.953 53.050 0.020 0.000 0.944 16 N CB 0.662 39.163 38.487 0.023 0.000 1.113 16 N HN 0.198 nan 8.380 nan 0.000 0.502 17 R N 2.364 122.872 120.500 0.012 0.000 2.119 17 R HA 0.070 4.410 4.340 0.000 0.000 0.222 17 R C 1.750 178.055 176.300 0.009 0.000 1.088 17 R CA 0.909 57.015 56.100 0.009 0.000 0.984 17 R CB 0.276 30.580 30.300 0.007 0.000 0.884 17 R HN 0.508 nan 8.270 nan 0.000 0.447 18 R N -0.578 119.929 120.500 0.011 0.000 2.115 18 R HA 0.034 4.374 4.340 0.000 0.000 0.226 18 R C 0.615 176.921 176.300 0.011 0.000 1.100 18 R CA 0.821 56.927 56.100 0.010 0.000 0.980 18 R CB 0.176 30.483 30.300 0.012 0.000 0.875 18 R HN -0.089 nan 8.270 nan 0.000 0.445 19 S N -0.016 115.692 115.700 0.013 0.000 2.216 19 S HA 0.276 4.746 4.470 0.000 0.000 0.156 19 S C -2.215 172.392 174.600 0.012 0.000 1.665 19 S CA -1.552 56.656 58.200 0.013 0.000 1.262 19 S CB 1.084 64.294 63.200 0.018 0.000 1.207 19 S HN -0.120 nan 8.310 nan 0.000 0.427 20 P HA -0.147 nan 4.420 nan 0.000 0.218 20 P C 1.464 178.767 177.300 0.005 0.000 1.147 20 P CA 1.507 64.611 63.100 0.007 0.000 0.827 20 P CB -0.033 31.670 31.700 0.005 0.000 0.778 21 T N -4.696 109.859 114.554 0.002 0.000 3.081 21 T HA 0.107 4.457 4.350 0.000 0.000 0.250 21 T C 0.658 175.356 174.700 -0.003 0.000 1.100 21 T CA -0.108 61.990 62.100 -0.004 0.000 1.038 21 T CB -0.836 68.025 68.868 -0.012 0.000 0.962 21 T HN -0.057 nan 8.240 nan 0.000 0.516 22 L N 2.098 123.326 121.223 0.008 0.000 2.562 22 L HA 0.407 4.747 4.340 0.000 0.000 0.271 22 L C 1.666 178.546 176.870 0.017 0.000 1.167 22 L CA 0.887 55.736 54.840 0.016 0.000 0.917 22 L CB -0.166 41.911 42.059 0.029 0.000 1.187 22 L HN 0.589 nan 8.230 nan 0.000 0.482 23 G N 2.271 111.078 108.800 0.011 0.000 2.195 23 G HA2 -0.250 3.710 3.960 0.000 0.000 0.246 23 G HA3 -0.250 3.710 3.960 0.000 0.000 0.246 23 G C 0.387 175.288 174.900 0.001 0.000 0.984 23 G CA -0.012 45.097 45.100 0.015 0.000 0.633 23 G HN 0.900 nan 8.290 nan 0.000 0.525 24 A N 0.457 123.271 122.820 -0.009 0.000 2.322 24 A HA 0.760 5.081 4.320 0.000 0.000 0.269 24 A C 1.052 178.614 177.584 -0.036 0.000 1.094 24 A CA 0.932 52.961 52.037 -0.015 0.000 0.807 24 A CB 0.446 19.439 19.000 -0.013 0.000 1.047 24 A HN 1.964 nan 8.150 nan 0.000 0.487 25 S N 1.716 117.398 115.700 -0.031 0.000 2.579 25 S HA 0.234 4.704 4.470 0.000 0.000 0.275 25 S C 0.249 174.813 174.600 -0.059 0.000 1.345 25 S CA -0.059 58.116 58.200 -0.042 0.000 1.031 25 S CB 0.123 63.311 63.200 -0.019 0.000 0.892 25 S HN 0.823 nan 8.310 nan 0.000 0.529 26 N N 1.157 119.807 118.700 -0.083 0.000 2.746 26 N HA -0.121 4.620 4.740 0.000 0.000 0.250 26 N C -1.018 174.426 175.510 -0.110 0.000 1.055 26 N CA 0.674 53.669 53.050 -0.092 0.000 0.699 26 N CB -0.789 37.667 38.487 -0.051 0.000 0.919 26 N HN 0.621 nan 8.380 nan 0.000 0.548 27 R N -0.345 120.057 120.500 -0.163 0.000 2.771 27 R HA 0.673 5.013 4.340 0.000 0.000 0.274 27 R C -0.052 176.096 176.300 -0.253 0.000 0.987 27 R CA -0.563 55.443 56.100 -0.157 0.000 0.908 27 R CB 1.238 31.469 30.300 -0.115 0.000 1.213 27 R HN 0.196 nan 8.270 nan 0.000 0.468 28 A N 2.325 125.036 122.820 -0.182 0.000 2.483 28 A HA 0.339 4.660 4.320 0.000 0.000 0.238 28 A C -0.214 177.244 177.584 -0.210 0.000 1.070 28 A CA 0.014 51.936 52.037 -0.190 0.000 0.770 28 A CB -0.186 18.779 19.000 -0.059 0.000 1.008 28 A HN 0.492 nan 8.150 nan 0.000 0.497 29 F N 0.885 120.802 119.950 -0.055 0.000 2.539 29 F HA 0.255 4.783 4.527 0.001 0.000 0.340 29 F C 1.040 176.796 175.800 -0.075 0.000 1.185 29 F CA 0.567 58.517 58.000 -0.083 0.000 1.333 29 F CB 0.549 39.478 39.000 -0.119 0.000 1.152 29 F HN 0.390 nan 8.300 nan 0.000 0.602 30 V N 3.762 123.741 119.914 0.108 0.000 2.834 30 V HA 0.347 4.468 4.120 0.000 0.000 0.301 30 V C -0.090 175.996 176.094 -0.014 0.000 1.066 30 V CA -0.768 61.563 62.300 0.052 0.000 1.052 30 V CB 1.000 32.867 31.823 0.072 0.000 1.021 30 V HN 0.582 nan 8.190 nan 0.000 0.480 31 R N 4.976 125.503 120.500 0.045 0.000 2.295 31 R HA 0.207 4.547 4.340 0.000 0.000 0.324 31 R C -0.097 176.316 176.300 0.188 0.000 0.968 31 R CA -0.420 55.704 56.100 0.039 0.000 0.837 31 R CB 1.190 31.528 30.300 0.063 0.000 1.133 31 R HN 0.853 nan 8.270 nan 0.000 0.450 32 W N 2.323 123.631 121.300 0.015 0.000 2.770 32 W HA 0.174 4.834 4.660 -0.001 0.000 0.256 32 W C 0.382 176.903 176.519 0.004 0.000 1.291 32 W CA 0.238 57.589 57.345 0.009 0.000 1.396 32 W CB 0.010 29.472 29.460 0.003 0.000 1.114 32 W HN 0.301 nan 8.180 nan 0.000 0.637 33 L N -0.361 120.984 121.223 0.202 0.000 2.424 33 L HA 0.355 4.696 4.340 0.000 0.000 0.258 33 L C -2.178 174.734 176.870 0.068 0.000 0.995 33 L CA -2.075 52.832 54.840 0.112 0.000 0.821 33 L CB 1.940 44.050 42.059 0.085 0.000 1.383 33 L HN -0.507 nan 8.230 nan 0.000 0.410 34 P HA 0.115 nan 4.420 nan 0.000 0.266 34 P C -0.701 176.601 177.300 0.003 0.000 1.195 34 P CA -0.152 62.972 63.100 0.041 0.000 0.768 34 P CB 0.612 32.340 31.700 0.046 0.000 0.838 35 A N 2.636 125.446 122.820 -0.018 0.000 2.386 35 A HA 0.196 4.517 4.320 0.000 0.000 0.248 35 A C 0.003 177.485 177.584 -0.171 0.000 1.082 35 A CA -0.175 51.770 52.037 -0.153 0.000 0.789 35 A CB 0.061 18.947 19.000 -0.190 0.000 1.025 35 A HN 0.578 nan 8.150 nan 0.000 0.490 36 E N 0.820 120.840 120.200 -0.302 0.000 2.207 36 E HA 0.411 4.762 4.350 0.000 0.000 0.250 36 E C -1.807 174.639 176.600 -0.257 0.000 0.890 36 E CA -0.025 56.304 56.400 -0.118 0.000 0.749 36 E CB 1.137 30.871 29.700 0.056 0.000 1.193 36 E HN 0.610 nan 8.360 nan 0.000 0.423 37 Y N 0.525 120.753 120.300 -0.120 0.000 2.549 37 Y HA 0.131 4.681 4.550 -0.000 0.000 0.339 37 Y C 1.610 177.099 175.900 -0.685 0.000 1.053 37 Y CA -0.887 56.976 58.100 -0.395 0.000 1.105 37 Y CB 1.254 39.510 38.460 -0.341 0.000 1.258 37 Y HN 0.462 nan 8.280 nan 0.000 0.478 38 E N 0.599 120.321 120.200 -0.796 0.000 2.130 38 E HA -0.254 4.096 4.350 0.000 0.000 0.196 38 E C 0.482 176.897 176.600 -0.308 0.000 0.998 38 E CA 1.986 57.934 56.400 -0.754 0.000 0.806 38 E CB 0.125 29.552 29.700 -0.455 0.000 0.738 38 E HN 0.846 nan 8.360 nan 0.000 0.459 39 D N -2.469 117.738 120.400 -0.322 0.000 2.369 39 D HA 0.110 4.750 4.640 0.000 0.000 0.211 39 D C 1.204 177.409 176.300 -0.159 0.000 1.077 39 D CA 0.727 54.568 54.000 -0.265 0.000 0.842 39 D CB 0.661 41.179 40.800 -0.469 0.000 0.947 39 D HN 0.298 nan 8.370 nan 0.000 0.509 40 G N 0.658 109.402 108.800 -0.094 0.000 2.258 40 G HA2 -0.313 3.647 3.960 0.000 0.000 0.233 40 G HA3 -0.313 3.647 3.960 0.000 0.000 0.233 40 G C 0.593 175.615 174.900 0.203 0.000 1.006 40 G CA 0.327 45.483 45.100 0.092 0.000 0.620 40 G HN 0.537 nan 8.290 nan 0.000 0.511 41 F N -2.104 117.861 119.950 0.026 0.000 2.975 41 F HA 0.702 5.230 4.527 0.000 0.000 0.366 41 F C 1.174 176.717 175.800 -0.430 0.000 1.071 41 F CA 0.896 58.873 58.000 -0.037 0.000 1.102 41 F CB 0.195 39.157 39.000 -0.062 0.000 1.176 41 F HN 0.381 nan 8.300 nan 0.000 0.545 42 S N -0.169 114.785 115.700 -1.244 0.000 3.369 42 S HA 0.408 4.878 4.470 0.000 0.000 0.251 42 S C -0.074 173.831 174.600 -1.160 0.000 1.093 42 S CA -0.168 57.286 58.200 -1.243 0.000 0.952 42 S CB -0.442 62.293 63.200 -0.776 0.000 0.965 42 S HN 0.124 nan 8.310 nan 0.000 0.436 43 L N 4.456 125.139 121.223 -0.901 0.000 2.367 43 L HA 0.419 4.759 4.340 0.000 0.000 0.275 43 L C -2.249 174.424 176.870 -0.328 0.000 1.129 43 L CA -1.852 52.559 54.840 -0.715 0.000 0.839 43 L CB 0.672 42.298 42.059 -0.722 0.000 1.133 43 L HN 0.287 nan 8.230 nan 0.000 0.453 44 P HA 0.020 nan 4.420 nan 0.000 0.275 44 P C -0.975 176.365 177.300 0.066 0.000 1.228 44 P CA -0.289 62.862 63.100 0.085 0.000 0.786 44 P CB 0.457 32.249 31.700 0.154 0.000 0.927 45 Y N 0.937 121.314 120.300 0.129 0.000 2.712 45 Y HA 0.213 4.763 4.550 0.000 0.000 0.333 45 Y C 2.067 178.044 175.900 0.127 0.000 1.225 45 Y CA 2.009 60.175 58.100 0.108 0.000 1.499 45 Y CB -0.078 38.420 38.460 0.064 0.000 1.288 45 Y HN 0.812 nan 8.280 nan 0.000 0.575 46 G N 2.404 111.391 108.800 0.312 0.000 2.195 46 G HA2 -0.274 3.686 3.960 0.000 0.000 0.224 46 G HA3 -0.274 3.686 3.960 0.000 0.000 0.224 46 G C 0.991 176.001 174.900 0.184 0.000 0.990 46 G CA 0.198 45.420 45.100 0.204 0.000 0.639 46 G HN 0.814 nan 8.290 nan 0.000 0.514 47 W N 1.582 122.899 121.300 0.029 0.000 2.378 47 W HA 0.094 4.755 4.660 0.001 0.000 0.313 47 W C 0.149 176.667 176.519 -0.003 0.000 1.197 47 W CA 1.894 59.236 57.345 -0.005 0.000 1.304 47 W CB -0.106 29.326 29.460 -0.046 0.000 1.148 47 W HN 0.200 nan 8.180 nan 0.000 0.494 48 T N 2.786 117.462 114.554 0.203 0.000 2.749 48 T HA 0.269 4.619 4.350 0.000 0.000 0.287 48 T C -2.452 172.280 174.700 0.054 0.000 0.970 48 T CA -1.101 61.061 62.100 0.103 0.000 0.980 48 T CB 1.407 70.375 68.868 0.167 0.000 0.924 48 T HN -0.205 nan 8.240 nan 0.000 0.456 49 P HA 0.154 nan 4.420 nan 0.000 0.263 49 P C 1.180 178.497 177.300 0.028 0.000 1.175 49 P CA 0.971 64.073 63.100 0.004 0.000 0.761 49 P CB 0.232 31.921 31.700 -0.019 0.000 0.794 50 G N 1.349 110.169 108.800 0.033 0.000 2.245 50 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 50 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 50 G C 0.207 175.140 174.900 0.054 0.000 0.985 50 G CA 0.062 45.184 45.100 0.036 0.000 0.625 50 G HN 0.554 nan 8.290 nan 0.000 0.536 51 V N 2.470 122.431 119.914 0.079 0.000 2.439 51 V HA 0.307 4.427 4.120 0.000 0.000 0.271 51 V C 0.955 177.132 176.094 0.139 0.000 1.040 51 V CA 0.101 62.465 62.300 0.108 0.000 1.002 51 V CB 1.055 32.956 31.823 0.129 0.000 1.000 51 V HN 0.366 nan 8.190 nan 0.000 0.477 52 K N 4.348 124.813 120.400 0.109 0.000 2.102 52 K HA 0.530 4.850 4.320 0.000 0.000 0.244 52 K C 0.037 176.695 176.600 0.097 0.000 1.021 52 K CA -0.786 55.553 56.287 0.085 0.000 0.913 52 K CB 1.177 33.692 32.500 0.025 0.000 1.062 52 K HN 0.508 nan 8.250 nan 0.000 0.485 53 R N 1.469 121.951 120.500 -0.030 0.000 2.360 53 R HA 0.079 4.419 4.340 0.000 0.000 0.318 53 R C -0.627 175.613 176.300 -0.100 0.000 0.950 53 R CA -0.043 55.893 56.100 -0.273 0.000 0.837 53 R CB 0.268 30.134 30.300 -0.722 0.000 1.165 53 R HN 0.889 nan 8.270 nan 0.000 0.458 54 N N 2.964 121.633 118.700 -0.052 0.000 2.727 54 N HA -0.247 4.493 4.740 0.000 0.000 0.249 54 N C 0.413 175.955 175.510 0.053 0.000 1.048 54 N CA 0.909 53.971 53.050 0.020 0.000 0.714 54 N CB -0.568 37.934 38.487 0.025 0.000 0.959 54 N HN 1.092 nan 8.380 nan 0.000 0.544 55 G N -2.097 106.667 108.800 -0.060 0.000 2.175 55 G HA2 -0.282 3.679 3.960 0.000 0.000 0.244 55 G HA3 -0.282 3.679 3.960 0.000 0.000 0.244 55 G C -0.136 174.401 174.900 -0.604 0.000 0.982 55 G CA 0.383 45.301 45.100 -0.303 0.000 0.641 55 G HN 0.380 nan 8.290 nan 0.000 0.527 56 F N 0.252 120.180 119.950 -0.037 0.000 2.588 56 F HA 0.597 5.124 4.527 0.000 0.000 0.310 56 F C -2.317 173.463 175.800 -0.033 0.000 1.082 56 F CA -2.471 55.509 58.000 -0.033 0.000 0.929 56 F CB 2.052 41.027 39.000 -0.042 0.000 1.254 56 F HN -0.207 nan 8.300 nan 0.000 0.455 57 P HA 0.074 nan 4.420 nan 0.000 0.266 57 P C -0.771 176.581 177.300 0.087 0.000 1.195 57 P CA -0.127 63.034 63.100 0.102 0.000 0.768 57 P CB 0.497 32.249 31.700 0.088 0.000 0.838 58 V N 2.983 122.938 119.914 0.069 0.000 2.470 58 V HA 0.284 4.404 4.120 0.000 0.000 0.276 58 V C 0.816 176.938 176.094 0.046 0.000 1.040 58 V CA -0.346 61.986 62.300 0.053 0.000 1.008 58 V CB 0.109 31.989 31.823 0.095 0.000 0.990 58 V HN 0.642 nan 8.190 nan 0.000 0.477 59 A N 6.103 128.940 122.820 0.028 0.000 2.450 59 A HA 0.545 4.865 4.320 0.000 0.000 0.255 59 A C -0.226 177.373 177.584 0.026 0.000 1.096 59 A CA -0.485 51.565 52.037 0.022 0.000 0.778 59 A CB 0.006 19.009 19.000 0.005 0.000 1.031 59 A HN 0.705 nan 8.150 nan 0.000 0.494 60 L N 2.281 123.519 121.223 0.024 0.000 2.540 60 L HA 0.094 4.434 4.340 0.000 0.000 0.276 60 L C 1.796 178.678 176.870 0.021 0.000 1.212 60 L CA 1.279 56.133 54.840 0.023 0.000 0.893 60 L CB 0.075 42.143 42.059 0.015 0.000 1.138 60 L HN 0.888 nan 8.230 nan 0.000 0.491 61 A N 3.977 126.812 122.820 0.025 0.000 1.908 61 A HA -0.229 4.091 4.320 0.000 0.000 0.218 61 A C 2.280 179.875 177.584 0.018 0.000 1.181 61 A CA 1.781 53.831 52.037 0.023 0.000 0.627 61 A CB -0.384 18.633 19.000 0.028 0.000 0.818 61 A HN 0.802 nan 8.150 nan 0.000 0.445 62 R N 0.118 120.628 120.500 0.017 0.000 2.115 62 R HA 0.034 4.374 4.340 0.000 0.000 0.230 62 R C 2.061 178.369 176.300 0.013 0.000 1.111 62 R CA 1.803 57.912 56.100 0.014 0.000 0.976 62 R CB -0.827 29.480 30.300 0.011 0.000 0.870 62 R HN 0.390 nan 8.270 nan 0.000 0.445 63 A N -0.294 122.533 122.820 0.012 0.000 1.898 63 A HA -0.046 4.274 4.320 0.000 0.000 0.216 63 A C 2.253 179.844 177.584 0.011 0.000 1.181 63 A CA 1.570 53.613 52.037 0.011 0.000 0.620 63 A CB -0.585 18.421 19.000 0.010 0.000 0.819 63 A HN 0.167 nan 8.150 nan 0.000 0.442 64 V N -0.372 119.549 119.914 0.011 0.000 2.343 64 V HA -0.210 3.910 4.120 0.000 0.000 0.247 64 V C 2.791 178.894 176.094 0.015 0.000 1.051 64 V CA 2.279 64.584 62.300 0.008 0.000 1.036 64 V CB -0.850 30.976 31.823 0.005 0.000 0.654 64 V HN 0.653 nan 8.190 nan 0.000 0.451 65 S N 0.427 116.138 115.700 0.019 0.000 2.368 65 S HA -0.215 4.255 4.470 0.000 0.000 0.225 65 S C 1.944 176.563 174.600 0.031 0.000 1.030 65 S CA 1.851 60.068 58.200 0.027 0.000 0.999 65 S CB -0.437 62.778 63.200 0.026 0.000 0.844 65 S HN 0.649 nan 8.310 nan 0.000 0.459 66 N N 1.226 119.940 118.700 0.024 0.000 2.120 66 N HA -0.037 4.704 4.740 0.000 0.000 0.188 66 N C 1.649 177.175 175.510 0.026 0.000 1.024 66 N CA 1.220 54.284 53.050 0.023 0.000 0.852 66 N CB -0.390 38.106 38.487 0.015 0.000 1.003 66 N HN 0.490 nan 8.380 nan 0.000 0.424 67 E N -0.062 120.151 120.200 0.022 0.000 2.250 67 E HA 0.142 4.492 4.350 0.000 0.000 0.192 67 E C 1.795 178.409 176.600 0.024 0.000 0.986 67 E CA 0.338 56.751 56.400 0.020 0.000 0.849 67 E CB 0.466 30.173 29.700 0.011 0.000 0.797 67 E HN 0.440 nan 8.360 nan 0.000 0.482 68 I N -0.621 119.964 120.570 0.026 0.000 4.124 68 I HA -0.022 4.148 4.170 0.000 0.000 0.311 68 I C 1.851 177.992 176.117 0.041 0.000 1.259 68 I CA 0.230 61.544 61.300 0.024 0.000 1.315 68 I CB 0.563 38.568 38.000 0.009 0.000 1.223 68 I HN -0.146 nan 8.210 nan 0.000 0.441 69 V N 0.491 120.439 119.914 0.057 0.000 2.575 69 V HA 0.048 4.168 4.120 0.000 0.000 0.242 69 V C 1.423 177.616 176.094 0.165 0.000 1.045 69 V CA 0.246 62.599 62.300 0.088 0.000 1.065 69 V CB -0.391 31.476 31.823 0.072 0.000 0.717 69 V HN 0.287 nan 8.190 nan 0.000 0.467 70 R N 1.375 121.950 120.500 0.126 0.000 2.537 70 R HA 0.094 4.434 4.340 0.000 0.000 0.281 70 R C -0.802 175.629 176.300 0.219 0.000 0.988 70 R CA 0.381 56.555 56.100 0.124 0.000 1.077 70 R CB 0.021 30.355 30.300 0.057 0.000 0.932 70 R HN 0.416 nan 8.270 nan 0.000 0.409 71 F N 2.681 122.634 119.950 0.005 0.000 2.654 71 F HA 0.549 5.076 4.527 0.000 0.000 0.308 71 F C -2.826 172.977 175.800 0.005 0.000 1.108 71 F CA -2.929 55.074 58.000 0.005 0.000 0.957 71 F CB 0.753 39.756 39.000 0.006 0.000 1.309 71 F HN 0.392 nan 8.300 nan 0.000 0.446 72 P HA 0.257 nan 4.420 nan 0.000 0.271 72 P C 0.549 177.669 177.300 -0.301 0.000 1.233 72 P CA -0.104 62.905 63.100 -0.151 0.000 0.764 72 P CB 1.189 32.891 31.700 0.004 0.000 0.825 73 T N 1.303 115.612 114.554 -0.408 0.000 2.822 73 T HA -0.205 4.145 4.350 0.000 0.000 0.270 73 T C 1.140 175.796 174.700 -0.074 0.000 1.064 73 T CA 1.981 63.860 62.100 -0.368 0.000 1.131 73 T CB -0.669 68.050 68.868 -0.248 0.000 0.858 73 T HN 0.652 nan 8.240 nan 0.000 0.483 74 D N 0.912 121.295 120.400 -0.027 0.000 2.350 74 D HA -0.114 4.526 4.640 0.000 0.000 0.216 74 D C 1.923 178.276 176.300 0.089 0.000 0.968 74 D CA 0.574 54.592 54.000 0.029 0.000 0.894 74 D CB -0.238 40.571 40.800 0.016 0.000 0.909 74 D HN 0.205 nan 8.370 nan 0.000 0.520 75 Q N -0.038 119.862 119.800 0.167 0.000 2.451 75 Q HA 0.147 4.487 4.340 0.000 0.000 0.206 75 Q C 0.766 176.922 176.000 0.260 0.000 0.947 75 Q CA -0.179 55.755 55.803 0.217 0.000 0.937 75 Q CB 0.109 29.020 28.738 0.288 0.000 1.025 75 Q HN 0.492 nan 8.270 nan 0.000 0.511 76 L N 2.156 123.590 121.223 0.352 0.000 2.578 76 L HA -0.033 4.307 4.340 0.000 0.000 0.279 76 L C -0.514 176.436 176.870 0.132 0.000 1.227 76 L CA 0.646 55.673 54.840 0.311 0.000 0.900 76 L CB 0.554 42.781 42.059 0.279 0.000 1.144 76 L HN -0.063 nan 8.230 nan 0.000 0.496 77 T N 6.188 120.784 114.554 0.070 0.000 2.781 77 T HA 0.390 4.740 4.350 0.000 0.000 0.305 77 T C -2.197 172.524 174.700 0.035 0.000 1.001 77 T CA -0.926 61.193 62.100 0.032 0.000 0.950 77 T CB 0.801 69.665 68.868 -0.007 0.000 0.955 77 T HN 0.483 nan 8.240 nan 0.000 0.471 78 P HA 0.177 nan 4.420 nan 0.000 0.271 78 P C -0.318 176.994 177.300 0.020 0.000 1.220 78 P CA -0.487 62.634 63.100 0.035 0.000 0.768 78 P CB 0.446 32.165 31.700 0.031 0.000 0.848 79 D N 2.293 122.706 120.400 0.021 0.000 2.358 79 D HA -0.019 4.621 4.640 0.000 0.000 0.258 79 D C 0.752 177.044 176.300 -0.013 0.000 1.223 79 D CA 0.308 54.309 54.000 0.001 0.000 0.886 79 D CB 0.714 41.518 40.800 0.006 0.000 1.120 79 D HN 0.315 nan 8.370 nan 0.000 0.482 80 Q N 2.267 122.055 119.800 -0.021 0.000 2.436 80 Q HA -0.067 4.273 4.340 0.000 0.000 0.209 80 Q C 0.412 176.387 176.000 -0.041 0.000 0.965 80 Q CA 0.823 56.611 55.803 -0.024 0.000 0.910 80 Q CB 0.418 29.143 28.738 -0.021 0.000 0.980 80 Q HN 0.568 nan 8.270 nan 0.000 0.491 81 E N -0.306 119.855 120.200 -0.064 0.000 2.693 81 E HA 0.147 4.498 4.350 0.000 0.000 0.214 81 E C -0.627 175.879 176.600 -0.156 0.000 0.990 81 E CA -0.100 56.243 56.400 -0.096 0.000 1.047 81 E CB 0.803 30.445 29.700 -0.097 0.000 1.039 81 E HN -0.066 nan 8.360 nan 0.000 0.475 82 R N 0.504 120.924 120.500 -0.134 0.000 2.651 82 R HA 0.348 4.688 4.340 0.000 0.000 0.278 82 R C -0.437 175.841 176.300 -0.036 0.000 1.010 82 R CA -0.594 55.399 56.100 -0.178 0.000 0.896 82 R CB 1.747 31.887 30.300 -0.267 0.000 1.211 82 R HN 0.098 nan 8.270 nan 0.000 0.456 83 S N 0.940 116.646 115.700 0.009 0.000 2.672 83 S HA 0.206 4.676 4.470 0.000 0.000 0.276 83 S C 1.085 175.766 174.600 0.135 0.000 1.207 83 S CA -0.737 57.501 58.200 0.063 0.000 1.002 83 S CB 1.089 64.322 63.200 0.054 0.000 0.998 83 S HN 0.493 nan 8.310 nan 0.000 0.542 84 L N 0.829 122.117 121.223 0.108 0.000 2.265 84 L HA 0.070 4.410 4.340 0.000 0.000 0.215 84 L C 2.205 179.157 176.870 0.137 0.000 1.117 84 L CA 1.592 56.502 54.840 0.117 0.000 0.782 84 L CB -1.258 40.848 42.059 0.078 0.000 0.914 84 L HN 0.931 nan 8.230 nan 0.000 0.441 85 M N -1.902 117.783 119.600 0.142 0.000 2.279 85 M HA -0.219 4.261 4.480 0.000 0.000 0.264 85 M C 1.923 178.368 176.300 0.241 0.000 1.062 85 M CA 1.455 56.852 55.300 0.163 0.000 1.099 85 M CB -0.649 32.029 32.600 0.131 0.000 1.394 85 M HN 0.298 nan 8.290 nan 0.000 0.426 86 F N 0.093 120.089 119.950 0.077 0.000 2.134 86 F HA -0.212 4.315 4.527 0.000 0.000 0.299 86 F C 2.183 178.048 175.800 0.108 0.000 1.097 86 F CA 1.885 59.938 58.000 0.088 0.000 1.264 86 F CB -0.506 38.524 39.000 0.049 0.000 1.001 86 F HN 0.254 nan 8.300 nan 0.000 0.479 87 M N 0.169 119.820 119.600 0.086 0.000 2.099 87 M HA -0.202 4.278 4.480 0.000 0.000 0.262 87 M C 2.180 178.454 176.300 -0.043 0.000 1.067 87 M CA 1.838 57.111 55.300 -0.045 0.000 1.124 87 M CB -0.935 31.686 32.600 0.034 0.000 1.353 87 M HN 0.289 nan 8.290 nan 0.000 0.410 88 Q N -0.027 119.793 119.800 0.032 0.000 2.084 88 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 88 Q C 1.870 177.867 176.000 -0.005 0.000 0.978 88 Q CA 2.134 57.942 55.803 0.009 0.000 0.844 88 Q CB -0.948 27.820 28.738 0.049 0.000 0.898 88 Q HN 0.710 nan 8.270 nan 0.000 0.426 89 W N 0.230 121.486 121.300 -0.072 0.000 2.363 89 W HA -0.104 4.556 4.660 -0.000 0.000 0.296 89 W C 1.583 178.031 176.519 -0.118 0.000 1.212 89 W CA 1.640 58.942 57.345 -0.071 0.000 1.260 89 W CB -0.514 28.929 29.460 -0.028 0.000 1.131 89 W HN 0.299 nan 8.180 nan 0.000 0.530 90 G N 0.449 109.206 108.800 -0.071 0.000 2.459 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 1.444 176.199 174.900 -0.241 0.000 1.183 90 G CA 1.240 46.237 45.100 -0.172 0.000 0.776 90 G HN 0.415 nan 8.290 nan 0.000 0.552 91 Q N -0.534 119.110 119.800 -0.259 0.000 2.079 91 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 91 Q C 2.500 178.145 176.000 -0.592 0.000 0.974 91 Q CA 1.218 56.797 55.803 -0.374 0.000 0.840 91 Q CB -0.208 28.329 28.738 -0.334 0.000 0.898 91 Q HN 0.411 nan 8.270 nan 0.000 0.430 92 L N 0.621 121.536 121.223 -0.512 0.000 2.012 92 L HA -0.182 4.158 4.340 0.000 0.000 0.210 92 L C 2.179 178.756 176.870 -0.489 0.000 1.073 92 L CA 1.495 56.020 54.840 -0.526 0.000 0.748 92 L CB -0.661 41.050 42.059 -0.580 0.000 0.891 92 L HN 0.368 nan 8.230 nan 0.000 0.431 93 L N -0.280 120.591 121.223 -0.587 0.000 2.046 93 L HA -0.217 4.123 4.340 0.000 0.000 0.208 93 L C 2.276 179.049 176.870 -0.162 0.000 1.077 93 L CA 2.159 56.762 54.840 -0.396 0.000 0.747 93 L CB -1.141 40.710 42.059 -0.347 0.000 0.896 93 L HN 0.532 nan 8.230 nan 0.000 0.432 94 D N -1.041 119.277 120.400 -0.135 0.000 2.133 94 D HA -0.285 4.355 4.640 0.000 0.000 0.195 94 D C 1.660 178.057 176.300 0.162 0.000 0.997 94 D CA 1.667 55.677 54.000 0.017 0.000 0.840 94 D CB -0.143 40.676 40.800 0.032 0.000 0.947 94 D HN 0.674 nan 8.370 nan 0.000 0.452 95 H N -0.888 118.133 119.070 -0.081 0.000 2.563 95 H HA -0.046 4.511 4.556 0.000 0.000 0.272 95 H C 1.066 176.356 175.328 -0.064 0.000 1.005 95 H CA 0.242 56.252 56.048 -0.062 0.000 1.171 95 H CB 0.479 30.182 29.762 -0.099 0.000 1.351 95 H HN 0.126 nan 8.280 nan 0.000 0.602 96 D N 0.218 120.642 120.400 0.039 0.000 2.327 96 D HA -0.011 4.629 4.640 0.000 0.000 0.205 96 D C 1.873 178.193 176.300 0.034 0.000 0.989 96 D CA 0.275 54.278 54.000 0.006 0.000 0.873 96 D CB 0.482 41.258 40.800 -0.040 0.000 0.955 96 D HN 0.333 nan 8.370 nan 0.000 0.515 97 L N -0.064 121.192 121.223 0.055 0.000 2.269 97 L HA 0.208 4.548 4.340 0.000 0.000 0.200 97 L C 0.277 177.209 176.870 0.103 0.000 1.069 97 L CA 0.497 55.378 54.840 0.069 0.000 0.804 97 L CB 0.107 42.203 42.059 0.061 0.000 0.987 97 L HN -0.004 nan 8.230 nan 0.000 0.468 98 D N -1.391 119.089 120.400 0.133 0.000 2.837 98 D HA 0.298 4.938 4.640 0.000 0.000 0.220 98 D C -1.573 174.865 176.300 0.230 0.000 1.236 98 D CA -0.363 53.752 54.000 0.192 0.000 0.838 98 D CB 2.931 43.878 40.800 0.245 0.000 1.647 98 D HN -0.181 nan 8.370 nan 0.000 0.486 99 F N 0.951 120.932 119.950 0.051 0.000 2.617 99 F HA 0.344 4.871 4.527 -0.000 0.000 0.325 99 F C -1.193 174.645 175.800 0.063 0.000 1.179 99 F CA -0.333 57.669 58.000 0.004 0.000 0.965 99 F CB 2.212 41.170 39.000 -0.070 0.000 1.232 99 F HN 0.213 nan 8.300 nan 0.000 0.461 100 T N 7.943 122.160 114.554 -0.563 0.000 2.811 100 T HA 0.340 4.690 4.350 0.000 0.000 0.309 100 T C -2.401 171.845 174.700 -0.758 0.000 1.005 100 T CA -1.051 60.816 62.100 -0.388 0.000 0.955 100 T CB 0.449 69.276 68.868 -0.068 0.000 0.970 100 T HN 0.350 nan 8.240 nan 0.000 0.496 101 P HA 0.274 nan 4.420 nan 0.000 0.269 101 P C -0.367 176.805 177.300 -0.214 0.000 1.215 101 P CA -0.210 62.635 63.100 -0.426 0.000 0.780 101 P CB 1.205 32.803 31.700 -0.169 0.000 0.898 102 E N 0.833 120.965 120.200 -0.115 0.000 2.393 102 E HA 0.436 4.786 4.350 0.000 0.000 0.273 102 E C -2.132 174.464 176.600 -0.007 0.000 0.918 102 E CA -1.735 54.636 56.400 -0.048 0.000 0.773 102 E CB 0.942 30.626 29.700 -0.028 0.000 1.275 102 E HN 0.479 nan 8.360 nan 0.000 0.451 103 P HA 0.235 nan 4.420 nan 0.000 0.272 103 P C -0.905 176.407 177.300 0.021 0.000 1.223 103 P CA -0.325 62.781 63.100 0.010 0.000 0.784 103 P CB 0.858 32.562 31.700 0.008 0.000 0.923 104 A N 0.000 122.834 122.820 0.023 0.000 2.254 104 A HA 0.000 4.320 4.320 0.000 0.000 0.244 104 A CA 0.000 52.052 52.037 0.026 0.000 0.836 104 A CB 0.000 19.014 19.000 0.024 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486