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 3p73_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLTPKVQVY SRFPASAGTK NVLNcFAAGF HPPKISITLM KDGVPMEGAQ DATA SEQUENCE YSDMSFNDDW TFQRLVHADF TPSSGSTYAc KVEHETLKEP QVYKWDPEF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.060 52.037 0.038 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 D N -0.179 120.257 120.400 0.060 0.000 2.340 2 D HA 0.224 5.010 4.640 0.244 0.000 0.220 2 D C 0.962 177.325 176.300 0.104 0.000 1.039 2 D CA 0.781 54.824 54.000 0.073 0.000 0.866 2 D CB -0.295 40.546 40.800 0.067 0.000 0.913 2 D HN 0.990 nan 8.370 nan 0.000 0.523 3 L N -0.685 120.607 121.223 0.115 0.000 5.081 3 L HA -0.217 4.269 4.340 0.244 0.000 0.423 3 L C 0.329 177.308 176.870 0.181 0.000 1.019 3 L CA 0.830 55.775 54.840 0.174 0.000 1.223 3 L CB -2.875 39.321 42.059 0.229 0.000 1.940 3 L HN 0.360 nan 8.230 nan 0.000 0.675 4 T N -1.996 112.633 114.554 0.125 0.000 2.899 4 T HA 0.529 5.026 4.350 0.244 0.000 0.295 4 T C -2.304 172.413 174.700 0.028 0.000 1.033 4 T CA -1.557 60.587 62.100 0.073 0.000 1.084 4 T CB 1.379 70.300 68.868 0.089 0.000 0.979 4 T HN -0.119 nan 8.240 nan 0.000 0.532 5 P HA 0.337 nan 4.420 nan 0.000 0.271 5 P C -0.820 176.463 177.300 -0.028 0.000 1.216 5 P CA -0.432 62.631 63.100 -0.062 0.000 0.771 5 P CB 0.296 31.807 31.700 -0.315 0.000 0.864 6 K N 2.021 122.411 120.400 -0.016 0.000 2.213 6 K HA 0.552 5.018 4.320 0.244 0.000 0.270 6 K C -0.770 175.736 176.600 -0.156 0.000 1.002 6 K CA -0.558 55.695 56.287 -0.056 0.000 0.868 6 K CB 1.140 33.643 32.500 0.005 0.000 1.093 6 K HN 0.121 nan 8.250 nan 0.000 0.454 7 V N 3.129 122.852 119.914 -0.318 0.000 2.656 7 V HA 0.418 4.684 4.120 0.244 0.000 0.307 7 V C -0.752 175.202 176.094 -0.233 0.000 1.051 7 V CA -0.939 61.098 62.300 -0.438 0.000 0.893 7 V CB 1.872 33.031 31.823 -1.106 0.000 0.999 7 V HN 0.653 nan 8.190 nan 0.000 0.426 8 Q N 2.359 122.175 119.800 0.027 0.000 2.375 8 Q HA 0.770 5.256 4.340 0.244 0.000 0.271 8 Q C -1.635 174.570 176.000 0.342 0.000 1.074 8 Q CA -0.749 55.184 55.803 0.218 0.000 0.808 8 Q CB 3.161 32.076 28.738 0.295 0.000 1.327 8 Q HN 0.562 nan 8.270 nan 0.000 0.441 9 V N 2.876 123.017 119.914 0.377 0.000 2.588 9 V HA 0.640 4.906 4.120 0.244 0.000 0.304 9 V C -1.279 175.121 176.094 0.509 0.000 1.042 9 V CA -0.793 61.690 62.300 0.304 0.000 0.877 9 V CB 0.957 32.941 31.823 0.269 0.000 0.996 9 V HN 0.760 nan 8.190 nan 0.000 0.425 10 Y N 1.208 121.600 120.300 0.153 0.000 2.604 10 Y HA 0.742 5.437 4.550 0.241 0.000 0.331 10 Y C -0.285 175.632 175.900 0.027 0.000 1.158 10 Y CA -1.279 56.961 58.100 0.235 0.000 1.056 10 Y CB 0.887 39.442 38.460 0.158 0.000 1.330 10 Y HN 0.589 nan 8.280 nan 0.000 0.457 11 S N 1.172 117.037 115.700 0.276 0.000 2.616 11 S HA 0.435 5.051 4.470 0.244 0.000 0.277 11 S C 0.887 175.544 174.600 0.095 0.000 1.234 11 S CA -0.556 57.690 58.200 0.076 0.000 1.028 11 S CB 2.078 65.459 63.200 0.301 0.000 0.988 11 S HN 0.944 nan 8.310 nan 0.000 0.522 12 R N 1.103 121.559 120.500 -0.073 0.000 2.083 12 R HA 0.101 4.587 4.340 0.244 0.000 0.237 12 R C -0.491 175.560 176.300 -0.414 0.000 1.137 12 R CA 1.343 57.252 56.100 -0.318 0.000 0.951 12 R CB -0.714 29.245 30.300 -0.569 0.000 0.851 12 R HN 0.703 nan 8.270 nan 0.000 0.434 13 F N -0.030 119.987 119.950 0.111 0.000 2.523 13 F HA 0.475 5.150 4.527 0.246 0.000 0.329 13 F C -1.834 174.052 175.800 0.144 0.000 1.061 13 F CA -3.106 54.952 58.000 0.097 0.000 0.967 13 F CB 1.213 40.243 39.000 0.051 0.000 1.218 13 F HN -0.119 nan 8.300 nan 0.000 0.480 14 P HA 0.080 nan 4.420 nan 0.000 0.262 14 P C -0.962 176.485 177.300 0.244 0.000 1.182 14 P CA 0.010 63.263 63.100 0.255 0.000 0.761 14 P CB 0.354 32.159 31.700 0.174 0.000 0.795 15 A N 3.178 126.180 122.820 0.304 0.000 2.302 15 A HA 0.663 5.129 4.320 0.244 0.000 0.285 15 A C 0.012 177.546 177.584 -0.084 0.000 1.105 15 A CA -0.088 52.099 52.037 0.250 0.000 0.816 15 A CB 0.389 19.787 19.000 0.663 0.000 1.067 15 A HN 0.564 nan 8.150 nan 0.000 0.489 16 S N 0.084 115.556 115.700 -0.380 0.000 2.536 16 S HA 0.699 5.315 4.470 0.244 0.000 0.271 16 S C -0.332 173.802 174.600 -0.778 0.000 1.134 16 S CA -0.162 57.599 58.200 -0.732 0.000 0.897 16 S CB 1.181 64.172 63.200 -0.348 0.000 1.094 16 S HN 2.011 nan 8.310 nan 0.000 0.473 17 A N 1.206 123.450 122.820 -0.960 0.000 2.548 17 A HA 0.537 5.003 4.320 0.244 0.000 0.247 17 A C 1.570 179.023 177.584 -0.218 0.000 1.067 17 A CA 0.474 52.265 52.037 -0.410 0.000 0.757 17 A CB -1.371 17.560 19.000 -0.114 0.000 0.996 17 A HN 2.630 nan 8.150 nan 0.000 0.504 18 G N 2.238 110.955 108.800 -0.139 0.000 2.179 18 G HA2 -0.198 3.908 3.960 0.244 0.000 0.260 18 G HA3 -0.198 3.908 3.960 0.244 0.000 0.260 18 G C 0.351 175.174 174.900 -0.129 0.000 0.977 18 G CA 0.574 45.613 45.100 -0.101 0.000 0.641 18 G HN 1.221 nan 8.290 nan 0.000 0.533 19 T N 1.738 116.184 114.554 -0.182 0.000 2.758 19 T HA 0.475 4.971 4.350 0.244 0.000 0.285 19 T C 0.482 175.068 174.700 -0.190 0.000 0.981 19 T CA -0.510 61.489 62.100 -0.168 0.000 0.965 19 T CB 1.297 70.061 68.868 -0.173 0.000 0.927 19 T HN 0.360 nan 8.240 nan 0.000 0.448 20 K N 3.464 123.777 120.400 -0.144 0.000 2.524 20 K HA 0.111 4.578 4.320 0.244 0.000 0.279 20 K C 0.407 176.959 176.600 -0.081 0.000 0.993 20 K CA 0.257 56.473 56.287 -0.119 0.000 1.030 20 K CB 0.240 32.705 32.500 -0.058 0.000 0.891 20 K HN 0.437 nan 8.250 nan 0.000 0.488 21 N N 0.332 119.008 118.700 -0.040 0.000 3.364 21 N HA 0.407 5.293 4.740 0.244 0.000 0.294 21 N C -1.963 173.722 175.510 0.292 0.000 1.562 21 N CA -0.556 52.587 53.050 0.154 0.000 0.862 21 N CB 1.657 40.147 38.487 0.004 0.000 1.691 21 N HN 0.125 nan 8.380 nan 0.000 0.572 22 V N 1.598 121.704 119.914 0.320 0.000 2.638 22 V HA 0.517 4.783 4.120 0.244 0.000 0.306 22 V C -0.648 175.446 176.094 -0.000 0.000 1.052 22 V CA -0.751 61.663 62.300 0.191 0.000 0.885 22 V CB 1.717 33.574 31.823 0.057 0.000 0.999 22 V HN 0.543 nan 8.190 nan 0.000 0.424 23 L N 5.051 126.050 121.223 -0.372 0.000 2.295 23 L HA 0.652 5.138 4.340 0.244 0.000 0.285 23 L C -0.304 176.261 176.870 -0.507 0.000 1.035 23 L CA 0.236 54.595 54.840 -0.802 0.000 0.806 23 L CB 1.335 42.478 42.059 -1.528 0.000 1.214 23 L HN 0.623 nan 8.230 nan 0.000 0.426 24 N N 3.475 121.822 118.700 -0.588 0.000 2.321 24 N HA 0.426 5.313 4.740 0.244 0.000 0.299 24 N C -1.480 173.720 175.510 -0.516 0.000 1.048 24 N CA -0.314 52.385 53.050 -0.586 0.000 0.836 24 N CB 1.947 39.794 38.487 -1.067 0.000 1.269 24 N HN 0.618 nan 8.380 nan 0.000 0.486 25 c N 3.247 121.711 118.600 -0.227 0.000 2.364 25 c HA 0.615 5.331 4.570 0.244 0.000 0.324 25 c C -1.146 173.021 174.090 0.129 0.000 1.234 25 c CA -0.843 55.452 56.329 -0.056 0.000 1.417 25 c CB -0.944 41.544 42.510 -0.036 0.000 2.101 25 c HN 0.639 nan 8.230 nan 0.000 0.466 26 F N 5.552 125.545 119.950 0.071 0.000 2.449 26 F HA 0.731 5.415 4.527 0.261 0.000 0.342 26 F C 0.006 175.863 175.800 0.095 0.000 1.127 26 F CA -0.465 57.621 58.000 0.143 0.000 0.975 26 F CB 1.294 40.461 39.000 0.277 0.000 1.146 26 F HN 0.840 nan 8.300 nan 0.000 0.444 27 A N 4.593 127.163 122.820 -0.416 0.000 2.330 27 A HA 0.982 5.448 4.320 0.244 0.000 0.327 27 A C -1.203 176.167 177.584 -0.357 0.000 1.155 27 A CA 0.024 51.879 52.037 -0.303 0.000 0.803 27 A CB 0.976 19.858 19.000 -0.197 0.000 1.208 27 A HN 1.343 nan 8.150 nan 0.000 0.477 28 A N 0.313 123.044 122.820 -0.148 0.000 2.593 28 A HA 0.806 5.272 4.320 0.244 0.000 0.290 28 A C 0.676 178.274 177.584 0.023 0.000 1.126 28 A CA -0.014 51.927 52.037 -0.160 0.000 0.695 28 A CB 0.491 19.343 19.000 -0.246 0.000 1.290 28 A HN 2.680 nan 8.150 nan 0.000 0.414 29 G N -1.242 107.493 108.800 -0.109 0.000 2.148 29 G HA2 -0.083 4.023 3.960 0.244 0.000 0.254 29 G HA3 -0.083 4.023 3.960 0.244 0.000 0.254 29 G C -0.023 174.897 174.900 0.032 0.000 0.981 29 G CA 0.884 45.963 45.100 -0.034 0.000 0.670 29 G HN 2.029 nan 8.290 nan 0.000 0.528 30 F N -1.030 118.929 119.950 0.014 0.000 2.483 30 F HA 0.914 5.607 4.527 0.276 0.000 0.329 30 F C -0.069 175.892 175.800 0.268 0.000 1.064 30 F CA -1.730 56.268 58.000 -0.003 0.000 0.986 30 F CB 1.384 40.178 39.000 -0.343 0.000 1.218 30 F HN 0.237 nan 8.300 nan 0.000 0.484 31 H N 1.015 120.346 119.070 0.434 0.000 3.087 31 H HA 0.441 5.144 4.556 0.245 0.000 0.348 31 H C -3.060 172.560 175.328 0.487 0.000 1.092 31 H CA -1.732 54.595 56.048 0.464 0.000 1.285 31 H CB 2.605 32.541 29.762 0.290 0.000 1.875 31 H HN 0.511 nan 8.280 nan 0.000 0.512 32 P HA 0.129 nan 4.420 nan 0.000 0.275 32 P C -2.290 174.972 177.300 -0.063 0.000 1.266 32 P CA -1.305 61.443 63.100 -0.587 0.000 0.793 32 P CB 0.801 32.259 31.700 -0.404 0.000 1.074 33 P HA -0.031 nan 4.420 nan 0.000 0.225 33 P C 0.530 177.805 177.300 -0.042 0.000 1.156 33 P CA 1.030 63.875 63.100 -0.426 0.000 0.787 33 P CB 0.204 31.146 31.700 -1.264 0.000 0.802 34 K N 0.863 121.192 120.400 -0.118 0.000 2.472 34 K HA 0.215 4.681 4.320 0.244 0.000 0.280 34 K C -0.378 176.193 176.600 -0.047 0.000 1.028 34 K CA 0.185 56.409 56.287 -0.105 0.000 1.045 34 K CB -0.145 32.269 32.500 -0.145 0.000 0.902 34 K HN 0.035 nan 8.250 nan 0.000 0.478 35 I N 2.191 122.706 120.570 -0.091 0.000 2.842 35 I HA 0.137 4.453 4.170 0.244 0.000 0.297 35 I C -1.438 174.588 176.117 -0.151 0.000 1.380 35 I CA -0.428 60.792 61.300 -0.134 0.000 1.018 35 I CB 2.419 40.179 38.000 -0.401 0.000 1.311 35 I HN 0.574 nan 8.210 nan 0.000 0.439 36 S N 7.120 122.744 115.700 -0.128 0.000 2.437 36 S HA 0.679 5.296 4.470 0.244 0.000 0.305 36 S C -0.638 173.901 174.600 -0.102 0.000 1.109 36 S CA -0.420 57.715 58.200 -0.108 0.000 1.099 36 S CB 1.083 64.237 63.200 -0.077 0.000 1.004 36 S HN 0.348 nan 8.310 nan 0.000 0.475 37 I N 2.911 123.426 120.570 -0.091 0.000 2.468 37 I HA 0.349 4.666 4.170 0.244 0.000 0.285 37 I C -0.618 175.475 176.117 -0.040 0.000 1.039 37 I CA -0.275 60.986 61.300 -0.066 0.000 1.074 37 I CB 2.084 40.042 38.000 -0.071 0.000 1.228 37 I HN 0.446 nan 8.210 nan 0.000 0.436 38 T N 6.620 121.161 114.554 -0.023 0.000 2.879 38 T HA 0.511 5.007 4.350 0.244 0.000 0.290 38 T C -0.240 174.452 174.700 -0.013 0.000 0.993 38 T CA -0.542 61.545 62.100 -0.021 0.000 0.975 38 T CB 1.459 70.316 68.868 -0.018 0.000 0.981 38 T HN 0.258 nan 8.240 nan 0.000 0.439 39 L N 4.083 125.286 121.223 -0.032 0.000 2.367 39 L HA 0.484 4.971 4.340 0.244 0.000 0.275 39 L C 0.005 176.868 176.870 -0.012 0.000 1.129 39 L CA -0.331 54.484 54.840 -0.041 0.000 0.839 39 L CB 0.439 42.436 42.059 -0.103 0.000 1.133 39 L HN 0.360 nan 8.230 nan 0.000 0.453 40 M N 4.433 124.042 119.600 0.015 0.000 2.326 40 M HA 0.373 5.000 4.480 0.244 0.000 0.306 40 M C -0.696 175.618 176.300 0.023 0.000 1.054 40 M CA -0.563 54.747 55.300 0.017 0.000 0.922 40 M CB 1.889 34.497 32.600 0.013 0.000 1.632 40 M HN 0.401 nan 8.290 nan 0.000 0.436 41 K N 2.789 123.181 120.400 -0.014 0.000 2.450 41 K HA 0.310 4.776 4.320 0.244 0.000 0.257 41 K C -0.815 175.703 176.600 -0.136 0.000 0.953 41 K CA -0.122 56.080 56.287 -0.142 0.000 0.844 41 K CB 0.846 33.322 32.500 -0.040 0.000 1.103 41 K HN 0.689 nan 8.250 nan 0.000 0.429 42 D N 3.616 123.907 120.400 -0.181 0.000 2.751 42 D HA -0.189 4.597 4.640 0.244 0.000 0.233 42 D C 0.589 176.855 176.300 -0.057 0.000 1.149 42 D CA 1.740 55.676 54.000 -0.107 0.000 0.682 42 D CB -1.229 39.515 40.800 -0.094 0.000 1.068 42 D HN 1.121 nan 8.370 nan 0.000 0.429 43 G N -1.988 106.784 108.800 -0.046 0.000 2.153 43 G HA2 -0.256 3.851 3.960 0.244 0.000 0.252 43 G HA3 -0.256 3.851 3.960 0.244 0.000 0.252 43 G C 0.243 175.131 174.900 -0.019 0.000 0.994 43 G CA 0.360 45.444 45.100 -0.026 0.000 0.698 43 G HN 0.656 nan 8.290 nan 0.000 0.521 44 V N 0.460 120.363 119.914 -0.019 0.000 2.540 44 V HA 0.535 4.802 4.120 0.244 0.000 0.302 44 V C -2.073 174.020 176.094 -0.002 0.000 1.035 44 V CA -2.019 60.276 62.300 -0.008 0.000 0.873 44 V CB 2.286 34.107 31.823 -0.004 0.000 0.992 44 V HN 0.051 nan 8.190 nan 0.000 0.428 45 P HA 0.209 nan 4.420 nan 0.000 0.267 45 P C -0.309 176.996 177.300 0.008 0.000 1.205 45 P CA 0.112 63.212 63.100 -0.000 0.000 0.765 45 P CB 0.342 32.039 31.700 -0.005 0.000 0.828 46 M N 2.319 121.924 119.600 0.008 0.000 2.217 46 M HA 0.117 4.743 4.480 0.244 0.000 0.354 46 M C 0.954 177.257 176.300 0.005 0.000 1.225 46 M CA 0.104 55.416 55.300 0.020 0.000 1.137 46 M CB 0.379 32.986 32.600 0.012 0.000 1.576 46 M HN 0.270 nan 8.290 nan 0.000 0.461 47 E N 1.090 121.301 120.200 0.020 0.000 2.373 47 E HA 0.252 4.748 4.350 0.244 0.000 0.263 47 E C 0.901 177.501 176.600 0.000 0.000 1.073 47 E CA 0.602 57.009 56.400 0.011 0.000 0.894 47 E CB 1.036 30.749 29.700 0.022 0.000 1.008 47 E HN 0.948 nan 8.360 nan 0.000 0.420 48 G N 0.905 109.698 108.800 -0.011 0.000 2.143 48 G HA2 -0.268 3.839 3.960 0.244 0.000 0.248 48 G HA3 -0.268 3.839 3.960 0.244 0.000 0.248 48 G C 0.430 175.289 174.900 -0.069 0.000 0.991 48 G CA 0.245 45.331 45.100 -0.024 0.000 0.689 48 G HN 0.722 nan 8.290 nan 0.000 0.522 49 A N -0.585 122.188 122.820 -0.079 0.000 2.407 49 A HA 0.690 5.156 4.320 0.244 0.000 0.248 49 A C 0.452 177.937 177.584 -0.165 0.000 1.082 49 A CA 0.514 52.467 52.037 -0.140 0.000 0.785 49 A CB 0.428 19.371 19.000 -0.094 0.000 1.020 49 A HN 0.590 nan 8.150 nan 0.000 0.489 50 Q N -0.532 119.070 119.800 -0.331 0.000 2.451 50 Q HA 0.576 5.062 4.340 0.244 0.000 0.281 50 Q C -1.619 174.276 176.000 -0.175 0.000 1.099 50 Q CA -0.641 54.992 55.803 -0.283 0.000 0.806 50 Q CB 2.501 30.991 28.738 -0.412 0.000 1.419 50 Q HN 0.817 nan 8.270 nan 0.000 0.427 51 Y N -1.574 118.684 120.300 -0.070 0.000 2.545 51 Y HA 0.687 5.388 4.550 0.252 0.000 0.348 51 Y C -0.584 175.367 175.900 0.086 0.000 1.002 51 Y CA -1.110 57.004 58.100 0.024 0.000 1.039 51 Y CB 1.312 39.782 38.460 0.016 0.000 1.271 51 Y HN 0.611 nan 8.280 nan 0.000 0.467 52 S N 1.768 117.581 115.700 0.189 0.000 2.601 52 S HA 0.239 4.855 4.470 0.244 0.000 0.271 52 S C -0.542 174.181 174.600 0.206 0.000 1.305 52 S CA -0.838 57.417 58.200 0.091 0.000 1.022 52 S CB 0.622 63.948 63.200 0.211 0.000 0.940 52 S HN 0.686 nan 8.310 nan 0.000 0.525 53 D N 1.521 121.973 120.400 0.086 0.000 2.455 53 D HA 0.044 4.830 4.640 0.244 0.000 0.241 53 D C 0.336 176.811 176.300 0.290 0.000 1.138 53 D CA 0.108 54.241 54.000 0.222 0.000 0.877 53 D CB 0.269 41.133 40.800 0.107 0.000 1.187 53 D HN 0.551 nan 8.370 nan 0.000 0.451 54 M N 2.542 122.333 119.600 0.318 0.000 2.261 54 M HA -0.031 4.595 4.480 0.244 0.000 0.350 54 M C -0.056 176.434 176.300 0.317 0.000 1.343 54 M CA 0.322 55.796 55.300 0.290 0.000 1.003 54 M CB -0.166 32.552 32.600 0.198 0.000 1.848 54 M HN 0.427 nan 8.290 nan 0.000 0.456 55 S N 4.683 120.604 115.700 0.369 0.000 2.790 55 S HA 0.940 5.557 4.470 0.244 0.000 0.292 55 S C -1.098 173.741 174.600 0.398 0.000 1.197 55 S CA -0.739 57.645 58.200 0.307 0.000 0.851 55 S CB 1.101 64.339 63.200 0.064 0.000 1.217 55 S HN 1.014 nan 8.310 nan 0.000 0.526 56 F N -0.874 119.102 119.950 0.043 0.000 2.713 56 F HA 0.759 5.432 4.527 0.243 0.000 0.311 56 F C -0.854 174.859 175.800 -0.145 0.000 1.141 56 F CA -1.152 56.758 58.000 -0.151 0.000 0.939 56 F CB 0.246 38.998 39.000 -0.414 0.000 1.325 56 F HN 0.559 nan 8.300 nan 0.000 0.453 57 N N 1.369 120.106 118.700 0.063 0.000 2.408 57 N HA 0.116 5.002 4.740 0.244 0.000 0.260 57 N C 0.869 176.327 175.510 -0.087 0.000 1.242 57 N CA 0.251 53.278 53.050 -0.038 0.000 0.959 57 N CB 0.502 38.956 38.487 -0.054 0.000 1.201 57 N HN 0.829 nan 8.380 nan 0.000 0.511 58 D N -0.022 120.268 120.400 -0.182 0.000 2.172 58 D HA -0.252 4.534 4.640 0.244 0.000 0.196 58 D C 0.399 176.404 176.300 -0.493 0.000 0.999 58 D CA 1.378 55.188 54.000 -0.316 0.000 0.856 58 D CB -0.282 40.385 40.800 -0.221 0.000 0.934 58 D HN 0.704 nan 8.370 nan 0.000 0.453 59 D N -1.877 118.337 120.400 -0.310 0.000 2.336 59 D HA -0.108 4.678 4.640 0.244 0.000 0.229 59 D C 0.419 176.621 176.300 -0.164 0.000 1.061 59 D CA -0.200 53.647 54.000 -0.254 0.000 0.875 59 D CB -0.965 39.776 40.800 -0.099 0.000 0.904 59 D HN 0.602 nan 8.370 nan 0.000 0.525 60 W N -0.505 120.714 121.300 -0.135 0.000 1.277 60 W HA -0.287 4.516 4.660 0.238 0.000 0.236 60 W C 0.442 176.626 176.519 -0.558 0.000 0.973 60 W CA 0.569 57.689 57.345 -0.376 0.000 0.390 60 W CB -2.524 26.700 29.460 -0.394 0.000 1.977 60 W HN 0.183 nan 8.180 nan 0.000 1.223 61 T N -0.374 114.075 114.554 -0.175 0.000 2.918 61 T HA 0.445 4.941 4.350 0.244 0.000 0.302 61 T C -0.081 174.372 174.700 -0.412 0.000 1.045 61 T CA -0.289 61.660 62.100 -0.250 0.000 1.114 61 T CB 0.937 69.736 68.868 -0.114 0.000 0.965 61 T HN -0.004 nan 8.240 nan 0.000 0.540 62 F N 1.726 121.440 119.950 -0.392 0.000 2.370 62 F HA 0.481 5.150 4.527 0.237 0.000 0.319 62 F C 0.970 176.192 175.800 -0.965 0.000 1.129 62 F CA -0.398 57.250 58.000 -0.586 0.000 1.109 62 F CB 1.188 39.790 39.000 -0.664 0.000 1.262 62 F HN 0.791 nan 8.300 nan 0.000 0.534 63 Q N 1.088 120.746 119.800 -0.236 0.000 2.482 63 Q HA 0.719 5.206 4.340 0.244 0.000 0.286 63 Q C -1.526 174.579 176.000 0.174 0.000 1.007 63 Q CA -1.378 54.354 55.803 -0.118 0.000 0.801 63 Q CB 3.154 31.829 28.738 -0.105 0.000 1.455 63 Q HN 0.745 nan 8.270 nan 0.000 0.398 64 R N 1.122 121.704 120.500 0.138 0.000 2.561 64 R HA 0.501 4.987 4.340 0.244 0.000 0.266 64 R C -2.215 174.248 176.300 0.273 0.000 1.091 64 R CA -0.729 55.530 56.100 0.265 0.000 0.927 64 R CB 1.837 32.309 30.300 0.287 0.000 1.240 64 R HN 0.721 nan 8.270 nan 0.000 0.449 65 L N 4.519 125.994 121.223 0.420 0.000 2.295 65 L HA 0.581 5.068 4.340 0.244 0.000 0.285 65 L C -1.385 175.657 176.870 0.287 0.000 1.035 65 L CA -0.351 54.742 54.840 0.420 0.000 0.806 65 L CB 1.880 44.163 42.059 0.374 0.000 1.214 65 L HN 0.442 nan 8.230 nan 0.000 0.426 66 V N 5.475 125.504 119.914 0.192 0.000 2.555 66 V HA 0.608 4.875 4.120 0.244 0.000 0.302 66 V C -0.527 175.607 176.094 0.067 0.000 1.038 66 V CA -0.552 61.814 62.300 0.110 0.000 0.887 66 V CB 1.526 33.375 31.823 0.042 0.000 0.991 66 V HN 0.969 nan 8.190 nan 0.000 0.434 67 H N 2.373 121.410 119.070 -0.055 0.000 2.961 67 H HA 0.907 5.609 4.556 0.243 0.000 0.371 67 H C -1.104 174.164 175.328 -0.101 0.000 1.190 67 H CA -0.947 55.026 56.048 -0.124 0.000 1.138 67 H CB 2.285 31.974 29.762 -0.122 0.000 1.816 67 H HN 0.792 nan 8.280 nan 0.000 0.551 68 A N 2.218 124.975 122.820 -0.105 0.000 2.520 68 A HA 0.352 4.818 4.320 0.244 0.000 0.298 68 A C -1.238 176.350 177.584 0.007 0.000 1.051 68 A CA -0.894 51.087 52.037 -0.093 0.000 0.690 68 A CB 1.529 20.457 19.000 -0.120 0.000 1.281 68 A HN 0.689 nan 8.150 nan 0.000 0.402 69 D N 1.239 121.688 120.400 0.081 0.000 2.414 69 D HA 0.546 5.333 4.640 0.244 0.000 0.242 69 D C -0.366 176.084 176.300 0.250 0.000 1.129 69 D CA 1.198 55.295 54.000 0.161 0.000 0.885 69 D CB 0.531 41.401 40.800 0.117 0.000 1.198 69 D HN 0.535 nan 8.370 nan 0.000 0.437 70 F N -1.798 118.130 119.950 -0.037 0.000 2.713 70 F HA 0.479 5.155 4.527 0.249 0.000 0.311 70 F C -1.276 174.504 175.800 -0.033 0.000 1.141 70 F CA -1.226 56.751 58.000 -0.039 0.000 0.939 70 F CB 0.919 39.863 39.000 -0.093 0.000 1.325 70 F HN -0.018 nan 8.300 nan 0.000 0.453 71 T N 3.964 118.379 114.554 -0.231 0.000 2.912 71 T HA 0.452 4.948 4.350 0.244 0.000 0.326 71 T C -2.866 171.620 174.700 -0.357 0.000 1.080 71 T CA -1.148 60.748 62.100 -0.340 0.000 1.000 71 T CB 1.002 69.808 68.868 -0.104 0.000 1.008 71 T HN 0.400 nan 8.240 nan 0.000 0.473 72 P HA 0.250 nan 4.420 nan 0.000 0.268 72 P C -0.683 176.740 177.300 0.206 0.000 1.204 72 P CA -0.252 62.715 63.100 -0.222 0.000 0.768 72 P CB 0.610 32.269 31.700 -0.068 0.000 0.842 73 S N 0.898 116.891 115.700 0.488 0.000 2.482 73 S HA 0.226 4.842 4.470 0.244 0.000 0.303 73 S C 1.351 176.231 174.600 0.466 0.000 1.091 73 S CA -0.459 57.978 58.200 0.395 0.000 1.057 73 S CB 1.342 64.719 63.200 0.294 0.000 1.031 73 S HN 0.522 nan 8.310 nan 0.000 0.485 74 S N 1.853 117.787 115.700 0.390 0.000 2.447 74 S HA -0.043 4.573 4.470 0.244 0.000 0.233 74 S C 1.563 176.259 174.600 0.161 0.000 1.006 74 S CA 0.817 59.195 58.200 0.297 0.000 0.957 74 S CB -0.479 62.893 63.200 0.287 0.000 0.773 74 S HN 0.862 nan 8.310 nan 0.000 0.507 75 G N 0.258 109.149 108.800 0.152 0.000 3.088 75 G HA2 0.414 4.521 3.960 0.244 0.000 0.212 75 G HA3 0.414 4.521 3.960 0.244 0.000 0.212 75 G C 0.063 174.999 174.900 0.060 0.000 1.173 75 G CA -0.283 44.870 45.100 0.087 0.000 0.779 75 G HN 0.467 nan 8.290 nan 0.000 0.540 76 S N -0.796 114.955 115.700 0.086 0.000 2.607 76 S HA 0.675 5.291 4.470 0.244 0.000 0.303 76 S C -0.449 174.086 174.600 -0.108 0.000 1.086 76 S CA -0.407 57.753 58.200 -0.068 0.000 0.995 76 S CB 2.044 65.132 63.200 -0.187 0.000 1.084 76 S HN 0.054 nan 8.310 nan 0.000 0.507 77 T N 2.405 116.814 114.554 -0.243 0.000 2.807 77 T HA 0.558 5.054 4.350 0.244 0.000 0.279 77 T C -1.463 173.084 174.700 -0.255 0.000 0.993 77 T CA -0.223 61.812 62.100 -0.109 0.000 0.970 77 T CB 0.344 69.188 68.868 -0.040 0.000 0.950 77 T HN 0.419 nan 8.240 nan 0.000 0.441 78 Y N 1.156 121.597 120.300 0.235 0.000 2.429 78 Y HA 0.729 5.424 4.550 0.242 0.000 0.342 78 Y C 0.295 176.303 175.900 0.181 0.000 1.004 78 Y CA -0.836 57.388 58.100 0.206 0.000 1.075 78 Y CB 1.877 40.514 38.460 0.294 0.000 1.214 78 Y HN 0.852 nan 8.280 nan 0.000 0.455 79 A N 0.868 123.822 122.820 0.223 0.000 2.609 79 A HA 0.673 5.139 4.320 0.244 0.000 0.291 79 A C -1.830 175.827 177.584 0.122 0.000 1.096 79 A CA -0.760 51.383 52.037 0.177 0.000 0.684 79 A CB 1.136 20.204 19.000 0.113 0.000 1.282 79 A HN 0.833 nan 8.150 nan 0.000 0.412 80 c N 0.906 119.598 118.600 0.152 0.000 2.345 80 c HA 0.794 5.510 4.570 0.244 0.000 0.323 80 c C -0.155 174.035 174.090 0.167 0.000 1.276 80 c CA -0.553 55.849 56.329 0.122 0.000 1.543 80 c CB 0.126 42.704 42.510 0.113 0.000 2.211 80 c HN 0.876 nan 8.230 nan 0.000 0.493 81 K N 4.768 125.224 120.400 0.094 0.000 2.235 81 K HA 0.752 5.219 4.320 0.244 0.000 0.266 81 K C -1.407 175.231 176.600 0.063 0.000 0.980 81 K CA -0.425 55.910 56.287 0.079 0.000 0.849 81 K CB 1.294 33.811 32.500 0.028 0.000 1.098 81 K HN 0.612 nan 8.250 nan 0.000 0.445 82 V N 4.018 123.988 119.914 0.093 0.000 2.540 82 V HA 0.343 4.609 4.120 0.244 0.000 0.302 82 V C -0.773 175.334 176.094 0.022 0.000 1.035 82 V CA -0.788 61.534 62.300 0.036 0.000 0.873 82 V CB 1.718 33.573 31.823 0.054 0.000 0.992 82 V HN 0.839 nan 8.190 nan 0.000 0.428 83 E N 3.781 123.973 120.200 -0.013 0.000 2.187 83 E HA 0.571 5.067 4.350 0.244 0.000 0.268 83 E C -1.214 175.396 176.600 0.016 0.000 0.896 83 E CA -0.607 55.790 56.400 -0.004 0.000 0.766 83 E CB 2.437 32.121 29.700 -0.027 0.000 1.142 83 E HN 0.743 nan 8.360 nan 0.000 0.408 84 H N 1.671 120.686 119.070 -0.091 0.000 3.079 84 H HA 0.092 4.638 4.556 -0.017 0.000 0.356 84 H C -0.099 175.196 175.328 -0.056 0.000 1.221 84 H CA -0.290 55.693 56.048 -0.108 0.000 1.185 84 H CB 1.758 31.432 29.762 -0.147 0.000 1.882 84 H HN 0.585 nan 8.280 nan 0.000 0.543 85 E N 0.734 120.577 120.200 -0.594 0.000 2.267 85 E HA -0.130 4.366 4.350 0.244 0.000 0.197 85 E C 1.460 177.993 176.600 -0.112 0.000 0.998 85 E CA 1.835 58.048 56.400 -0.312 0.000 0.830 85 E CB 0.244 29.743 29.700 -0.336 0.000 0.751 85 E HN 0.645 nan 8.360 nan 0.000 0.491 86 T N -1.406 113.171 114.554 0.038 0.000 3.118 86 T HA 0.059 4.555 4.350 0.244 0.000 0.260 86 T C 0.650 175.424 174.700 0.124 0.000 1.139 86 T CA 0.172 62.371 62.100 0.165 0.000 1.085 86 T CB -0.060 68.995 68.868 0.311 0.000 0.934 86 T HN -0.069 nan 8.240 nan 0.000 0.518 87 L N 1.312 122.595 121.223 0.100 0.000 2.325 87 L HA 0.477 4.964 4.340 0.244 0.000 0.281 87 L C 1.040 177.928 176.870 0.030 0.000 1.004 87 L CA -1.055 53.827 54.840 0.070 0.000 0.823 87 L CB 1.969 44.079 42.059 0.084 0.000 1.236 87 L HN -0.045 nan 8.230 nan 0.000 0.415 88 K N 1.321 121.735 120.400 0.022 0.000 2.147 88 K HA -0.051 4.415 4.320 0.244 0.000 0.205 88 K C -0.127 176.473 176.600 0.000 0.000 1.049 88 K CA 1.086 57.378 56.287 0.008 0.000 0.936 88 K CB 0.096 32.601 32.500 0.008 0.000 0.722 88 K HN 0.538 nan 8.250 nan 0.000 0.446 89 E N -0.389 119.812 120.200 0.002 0.000 2.369 89 E HA 0.282 4.778 4.350 0.244 0.000 0.270 89 E C -2.791 173.807 176.600 -0.003 0.000 0.909 89 E CA -2.513 53.883 56.400 -0.006 0.000 0.775 89 E CB 1.754 31.447 29.700 -0.011 0.000 1.270 89 E HN -0.198 nan 8.360 nan 0.000 0.445 90 P HA -0.001 nan 4.420 nan 0.000 0.267 90 P C -0.986 176.304 177.300 -0.017 0.000 1.200 90 P CA -0.060 63.038 63.100 -0.004 0.000 0.772 90 P CB 0.497 32.191 31.700 -0.011 0.000 0.855 91 Q N 1.022 120.821 119.800 -0.002 0.000 2.309 91 Q HA 0.535 5.022 4.340 0.244 0.000 0.264 91 Q C -0.543 175.373 176.000 -0.139 0.000 1.008 91 Q CA -0.813 54.941 55.803 -0.082 0.000 0.853 91 Q CB 2.331 31.059 28.738 -0.016 0.000 1.314 91 Q HN 0.324 nan 8.270 nan 0.000 0.448 92 V N -0.609 119.097 119.914 -0.347 0.000 2.769 92 V HA 0.694 4.961 4.120 0.244 0.000 0.312 92 V C -1.363 174.394 176.094 -0.562 0.000 1.061 92 V CA -0.832 61.314 62.300 -0.256 0.000 0.931 92 V CB 1.667 33.425 31.823 -0.109 0.000 1.010 92 V HN 0.639 nan 8.190 nan 0.000 0.433 93 Y N 1.698 122.027 120.300 0.048 0.000 2.329 93 Y HA 0.549 5.231 4.550 0.219 0.000 0.328 93 Y C 0.170 176.134 175.900 0.106 0.000 0.992 93 Y CA -0.660 57.484 58.100 0.073 0.000 1.151 93 Y CB 1.985 40.493 38.460 0.080 0.000 1.150 93 Y HN 0.756 nan 8.280 nan 0.000 0.450 94 K N 2.711 123.232 120.400 0.201 0.000 2.218 94 K HA 0.129 4.595 4.320 0.244 0.000 0.276 94 K C -0.797 175.983 176.600 0.299 0.000 1.022 94 K CA -0.562 55.850 56.287 0.207 0.000 0.946 94 K CB 0.733 33.306 32.500 0.122 0.000 1.000 94 K HN 0.768 nan 8.250 nan 0.000 0.468 95 W N 5.189 126.575 121.300 0.143 0.000 2.356 95 W HA 0.071 4.876 4.660 0.241 0.000 0.311 95 W C -0.377 176.216 176.519 0.124 0.000 1.328 95 W CA -0.450 56.979 57.345 0.141 0.000 1.251 95 W CB 0.419 29.970 29.460 0.151 0.000 1.280 95 W HN 0.502 nan 8.180 nan 0.000 0.524 96 D N 8.894 129.133 120.400 -0.269 0.000 2.352 96 D HA 0.112 4.899 4.640 0.244 0.000 0.245 96 D C -1.219 174.439 176.300 -1.070 0.000 1.224 96 D CA -2.076 51.647 54.000 -0.461 0.000 0.879 96 D CB 1.598 42.276 40.800 -0.202 0.000 1.057 96 D HN 0.228 nan 8.370 nan 0.000 0.491 97 P HA -0.101 nan 4.420 nan 0.000 0.221 97 P C -0.309 176.601 177.300 -0.649 0.000 1.150 97 P CA 0.570 62.714 63.100 -1.593 0.000 0.800 97 P CB 0.195 31.103 31.700 -1.321 0.000 0.787 98 E N -1.255 118.684 120.200 -0.435 0.000 2.476 98 E HA -0.213 4.283 4.350 0.244 0.000 0.251 98 E C -0.060 176.565 176.600 0.042 0.000 1.130 98 E CA 0.744 57.060 56.400 -0.140 0.000 0.736 98 E CB -2.581 27.096 29.700 -0.039 0.000 1.298 98 E HN 0.504 nan 8.360 nan 0.000 0.400 99 F N 0.000 119.894 119.950 -0.094 0.000 2.286 99 F HA 0.000 4.673 4.527 0.244 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574