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 1hcv_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS cAASGRTGST YDMGWFRQAP GKERESVAAI DATA SEQUENCE WDSARTYYAS SVRGRFTISR DNAKKTVYLQ LKPEDTAVYT cGAGEGGTWD DATA SEQUENCE SWGQGTQVTV SS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.090 176.094 -0.007 0.000 1.182 2 V CA 0.000 62.305 62.300 0.008 0.000 1.235 2 V CB 0.000 31.831 31.823 0.013 0.000 1.184 3 Q N 2.671 122.462 119.800 -0.015 0.000 2.288 3 Q HA 0.185 nan 4.340 nan 0.000 0.256 3 Q C -1.338 174.638 176.000 -0.041 0.000 0.835 3 Q CA 0.329 56.111 55.803 -0.034 0.000 0.958 3 Q CB 2.542 31.253 28.738 -0.045 0.000 1.125 3 Q HN 0.391 8.657 8.270 -0.008 0.000 0.513 4 L N -1.926 119.276 121.223 -0.035 0.000 2.362 4 L HA 0.459 nan 4.340 nan 0.000 0.271 4 L C -1.912 174.946 176.870 -0.020 0.000 1.002 4 L CA -0.976 53.835 54.840 -0.048 0.000 0.818 4 L CB 1.901 43.906 42.059 -0.089 0.000 1.298 4 L HN -0.403 7.815 8.230 -0.020 0.000 0.420 5 Q N 1.349 121.139 119.800 -0.016 0.000 2.271 5 Q HA 0.346 nan 4.340 nan 0.000 0.268 5 Q C -1.880 174.147 176.000 0.045 0.000 1.021 5 Q CA -1.476 54.339 55.803 0.020 0.000 0.802 5 Q CB 3.683 32.438 28.738 0.028 0.000 1.282 5 Q HN 0.179 8.432 8.270 -0.029 0.000 0.431 6 E N 5.948 126.201 120.200 0.088 0.000 2.280 6 E HA 0.642 nan 4.350 nan 0.000 0.261 6 E C -0.862 175.843 176.600 0.175 0.000 1.088 6 E CA -0.968 55.546 56.400 0.191 0.000 0.915 6 E CB 1.697 31.580 29.700 0.306 0.000 1.141 6 E HN 0.213 8.623 8.360 0.084 0.000 0.433 7 S N -0.969 114.855 115.700 0.207 0.000 2.567 7 S HA 0.253 nan 4.470 nan 0.000 0.270 7 S C -0.509 174.160 174.600 0.115 0.000 1.152 7 S CA -0.655 57.627 58.200 0.136 0.000 0.835 7 S CB 2.901 66.167 63.200 0.109 0.000 1.115 7 S HN 0.438 8.921 8.310 0.288 0.000 0.459 8 G N 1.038 109.877 108.800 0.065 0.000 2.255 8 G HA2 -0.247 nan 3.960 nan 0.000 0.196 8 G HA3 -0.247 nan 3.960 nan 0.000 0.196 8 G C -0.189 174.696 174.900 -0.025 0.000 0.998 8 G CA -0.262 44.846 45.100 0.014 0.000 0.656 8 G HN 0.443 8.771 8.290 0.063 0.000 0.490 9 G N 0.259 109.060 108.800 0.003 0.000 2.699 9 G HA2 -0.028 nan 3.960 nan 0.000 0.246 9 G HA3 -0.028 nan 3.960 nan 0.000 0.246 9 G C -1.021 173.873 174.900 -0.009 0.000 1.219 9 G CA 0.219 45.313 45.100 -0.009 0.000 0.866 9 G HN -0.693 7.623 8.290 0.044 0.000 0.572 10 G N -1.281 107.513 108.800 -0.011 0.000 2.333 10 G HA2 -0.149 nan 3.960 nan 0.000 0.288 10 G HA3 -0.149 nan 3.960 nan 0.000 0.288 10 G C -2.705 172.189 174.900 -0.009 0.000 1.286 10 G CA -0.340 44.756 45.100 -0.006 0.000 0.865 10 G HN -0.312 7.970 8.290 -0.013 0.000 0.506 11 L N -0.321 120.898 121.223 -0.008 0.000 2.312 11 L HA 0.764 nan 4.340 nan 0.000 0.281 11 L C -0.952 175.908 176.870 -0.018 0.000 1.070 11 L CA -0.228 54.608 54.840 -0.006 0.000 0.805 11 L CB 1.001 43.060 42.059 -0.001 0.000 1.174 11 L HN 0.074 8.300 8.230 -0.007 0.000 0.434 12 V N 4.760 124.664 119.914 -0.017 0.000 2.808 12 V HA 0.418 nan 4.120 nan 0.000 0.308 12 V C -2.186 173.900 176.094 -0.013 0.000 1.099 12 V CA -1.335 60.950 62.300 -0.025 0.000 0.920 12 V CB 4.592 36.387 31.823 -0.047 0.000 1.014 12 V HN 0.647 8.832 8.190 -0.008 0.000 0.425 13 Q N 5.899 125.690 119.800 -0.014 0.000 2.327 13 Q HA 0.253 nan 4.340 nan 0.000 0.254 13 Q C -0.378 175.618 176.000 -0.006 0.000 0.952 13 Q CA -0.669 55.129 55.803 -0.008 0.000 0.884 13 Q CB 1.273 30.005 28.738 -0.009 0.000 1.224 13 Q HN 0.437 8.695 8.270 -0.019 0.000 0.422 14 A N 3.443 126.264 122.820 0.001 0.000 2.567 14 A HA -0.410 nan 4.320 nan 0.000 0.240 14 A C 0.429 178.014 177.584 0.001 0.000 1.053 14 A CA 1.566 53.607 52.037 0.006 0.000 0.755 14 A CB -0.424 18.582 19.000 0.009 0.000 0.978 14 A HN 0.117 8.268 8.150 0.003 0.000 0.507 15 G N 4.498 113.300 108.800 0.004 0.000 2.234 15 G HA2 -0.349 nan 3.960 nan 0.000 0.235 15 G HA3 -0.349 nan 3.960 nan 0.000 0.235 15 G C -0.383 174.511 174.900 -0.009 0.000 0.997 15 G CA -0.371 44.729 45.100 -0.000 0.000 0.623 15 G HN 0.801 8.984 8.290 0.011 0.113 0.514 16 G N -0.401 108.389 108.800 -0.016 0.000 2.588 16 G HA2 0.054 nan 3.960 nan 0.000 0.278 16 G HA3 0.054 nan 3.960 nan 0.000 0.278 16 G C -2.231 172.641 174.900 -0.047 0.000 1.307 16 G CA -0.667 44.415 45.100 -0.030 0.000 1.016 16 G HN 0.063 8.262 8.290 -0.012 0.084 0.503 17 S N -1.906 113.753 115.700 -0.067 0.000 2.638 17 S HA 0.767 nan 4.470 nan 0.000 0.302 17 S C -1.676 172.845 174.600 -0.132 0.000 1.096 17 S CA -0.819 57.319 58.200 -0.104 0.000 0.953 17 S CB 2.771 65.914 63.200 -0.095 0.000 1.107 17 S HN -0.035 8.239 8.310 -0.060 0.000 0.503 18 L N 1.046 122.152 121.223 -0.195 0.000 2.545 18 L HA 0.295 nan 4.340 nan 0.000 0.258 18 L C -2.792 173.919 176.870 -0.265 0.000 0.942 18 L CA 0.036 54.751 54.840 -0.209 0.000 0.855 18 L CB 4.144 46.062 42.059 -0.235 0.000 1.374 18 L HN 0.562 8.650 8.230 -0.236 0.000 0.411 19 R N 3.012 123.390 120.500 -0.202 0.000 2.437 19 R HA 0.607 nan 4.340 nan 0.000 0.310 19 R C -1.019 175.183 176.300 -0.163 0.000 0.955 19 R CA -1.076 54.910 56.100 -0.191 0.000 0.851 19 R CB 1.856 32.088 30.300 -0.112 0.000 1.161 19 R HN 0.154 8.331 8.270 -0.154 0.000 0.446 20 L N 6.474 127.546 121.223 -0.251 0.000 2.334 20 L HA 0.629 nan 4.340 nan 0.000 0.272 20 L C -1.542 175.362 176.870 0.057 0.000 1.020 20 L CA -0.960 53.752 54.840 -0.215 0.000 0.812 20 L CB 2.970 44.633 42.059 -0.661 0.000 1.264 20 L HN 0.735 8.755 8.230 -0.350 0.000 0.439 21 S N 0.293 116.143 115.700 0.250 0.000 2.542 21 S HA 0.718 nan 4.470 nan 0.000 0.293 21 S C -2.390 172.442 174.600 0.387 0.000 1.089 21 S CA -0.581 57.795 58.200 0.294 0.000 0.961 21 S CB 2.894 66.210 63.200 0.195 0.000 1.062 21 S HN 0.543 8.987 8.310 0.223 0.000 0.483 22 c N 3.456 122.190 118.600 0.224 0.000 2.442 22 c HA 0.626 nan 4.570 nan 0.000 0.335 22 c C -1.958 172.121 174.090 -0.018 0.000 1.134 22 c CA -1.954 54.409 56.329 0.057 0.000 1.344 22 c CB 1.438 43.824 42.510 -0.206 0.000 1.956 22 c HN 0.587 8.874 8.230 0.094 0.000 0.438 23 A N 7.900 130.716 122.820 -0.007 0.000 2.289 23 A HA 0.807 nan 4.320 nan 0.000 0.298 23 A C -2.272 175.294 177.584 -0.031 0.000 1.208 23 A CA -1.625 50.407 52.037 -0.008 0.000 0.845 23 A CB 1.631 20.639 19.000 0.013 0.000 1.125 23 A HN 0.959 9.117 8.150 0.013 0.000 0.517 24 A N 3.786 126.577 122.820 -0.047 0.000 2.312 24 A HA 0.879 nan 4.320 nan 0.000 0.328 24 A C -1.396 176.131 177.584 -0.096 0.000 1.158 24 A CA -1.337 50.646 52.037 -0.090 0.000 0.821 24 A CB 1.497 20.408 19.000 -0.148 0.000 1.170 24 A HN 0.578 8.712 8.150 -0.026 0.000 0.490 25 S N 1.853 117.496 115.700 -0.096 0.000 2.546 25 S HA 0.065 nan 4.470 nan 0.000 0.272 25 S C -0.381 174.158 174.600 -0.101 0.000 1.140 25 S CA -0.124 58.024 58.200 -0.087 0.000 0.920 25 S CB 2.052 65.223 63.200 -0.048 0.000 1.083 25 S HN -0.060 8.197 8.310 -0.090 0.000 0.476 26 G N 2.166 110.900 108.800 -0.111 0.000 3.144 26 G HA2 -0.428 nan 3.960 nan 0.000 0.247 26 G HA3 -0.428 nan 3.960 nan 0.000 0.247 26 G C -1.118 173.696 174.900 -0.144 0.000 0.899 26 G CA -0.152 44.883 45.100 -0.108 0.000 0.822 26 G HN 0.043 8.268 8.290 -0.109 0.000 0.362 27 R N 0.624 121.017 120.500 -0.178 0.000 2.011 27 R HA -0.285 nan 4.340 nan 0.000 0.379 27 R C -2.134 173.939 176.300 -0.379 0.000 1.107 27 R CA 0.389 56.361 56.100 -0.213 0.000 0.754 27 R CB -1.582 nan 30.300 nan 0.000 2.460 27 R HN 0.196 8.365 8.270 -0.168 0.000 0.482 28 T N -0.219 114.032 114.554 -0.505 0.000 2.618 28 T HA 0.238 nan 4.350 nan 0.000 0.293 28 T C -1.666 172.684 174.700 -0.584 0.000 1.093 28 T CA -0.878 60.631 62.100 -0.985 0.000 1.061 28 T CB 1.944 70.013 68.868 -1.332 0.000 1.498 28 T HN -0.298 7.727 8.240 -0.359 0.000 0.494 29 G N -0.522 107.961 108.800 -0.528 0.000 2.369 29 G HA2 -0.148 nan 3.960 nan 0.000 0.295 29 G HA3 -0.148 nan 3.960 nan 0.000 0.295 29 G C -0.370 174.563 174.900 0.054 0.000 1.298 29 G CA -0.246 44.778 45.100 -0.127 0.000 0.940 29 G HN -0.569 7.256 8.290 -0.775 0.000 0.536 30 S N -1.328 114.427 115.700 0.091 0.000 2.447 30 S HA -0.123 nan 4.470 nan 0.000 0.233 30 S C 1.290 175.968 174.600 0.130 0.000 1.006 30 S CA 2.458 60.739 58.200 0.134 0.000 0.957 30 S CB -0.311 nan 63.200 nan 0.000 0.773 30 S HN 0.337 8.677 8.310 0.050 0.000 0.507 31 T N -0.965 113.641 114.554 0.087 0.000 3.129 31 T HA 0.085 nan 4.350 nan 0.000 0.251 31 T C -1.276 173.491 174.700 0.111 0.000 1.117 31 T CA 0.048 62.189 62.100 0.069 0.000 1.034 31 T CB -0.242 68.636 68.868 0.018 0.000 0.968 31 T HN -0.213 8.029 8.240 0.050 0.028 0.526 32 Y N -0.079 120.204 120.300 -0.028 0.000 2.387 32 Y HA 0.594 nan 4.550 nan 0.000 0.330 32 Y C -3.072 172.824 175.900 -0.007 0.000 1.133 32 Y CA -4.314 53.743 58.100 -0.072 0.000 1.152 32 Y CB 1.061 39.438 38.460 -0.138 0.000 1.215 32 Y HN -0.876 7.537 8.280 0.317 0.058 0.466 33 D N 3.642 123.847 120.400 -0.325 0.000 2.342 33 D HA 0.704 nan 4.640 nan 0.000 0.243 33 D C -1.459 174.570 176.300 -0.451 0.000 1.019 33 D CA -0.530 53.287 54.000 -0.305 0.000 0.864 33 D CB 3.998 44.638 40.800 -0.267 0.000 1.315 33 D HN 0.652 8.807 8.370 -0.358 0.000 0.468 34 M N 0.176 119.660 119.600 -0.193 0.000 2.456 34 M HA 0.830 nan 4.480 nan 0.000 0.324 34 M C -1.310 175.054 176.300 0.107 0.000 1.124 34 M CA -1.679 53.552 55.300 -0.115 0.000 0.959 34 M CB 4.017 36.541 32.600 -0.126 0.000 1.692 34 M HN 0.701 8.961 8.290 -0.051 0.000 0.444 35 G N -0.138 108.631 108.800 -0.051 0.000 2.690 35 G HA2 0.685 nan 3.960 nan 0.000 0.291 35 G HA3 0.685 nan 3.960 nan 0.000 0.291 35 G C -3.223 171.414 174.900 -0.437 0.000 1.403 35 G CA -0.221 44.712 45.100 -0.278 0.000 0.864 35 G HN 0.711 8.927 8.290 -0.122 0.000 0.480 36 W N -1.232 119.861 121.300 -0.345 0.000 2.632 36 W HA 0.769 nan 4.660 nan 0.000 0.328 36 W C -1.734 174.525 176.519 -0.434 0.000 1.044 36 W CA -1.392 55.877 57.345 -0.126 0.000 1.225 36 W CB 3.512 33.010 29.460 0.063 0.000 1.396 36 W HN 0.828 8.894 8.180 -0.190 0.000 0.499 37 F N 0.930 121.044 119.950 0.273 0.000 2.611 37 F HA 0.873 nan 4.527 nan 0.000 0.324 37 F C -1.584 174.249 175.800 0.056 0.000 1.061 37 F CA -1.732 56.340 58.000 0.119 0.000 0.954 37 F CB 4.715 43.747 39.000 0.053 0.000 1.301 37 F HN 0.921 9.589 8.300 0.614 0.000 0.482 38 R N -1.870 118.667 120.500 0.061 0.000 2.740 38 R HA 0.755 nan 4.340 nan 0.000 0.273 38 R C -2.596 173.620 176.300 -0.139 0.000 0.998 38 R CA -1.182 54.761 56.100 -0.262 0.000 0.900 38 R CB 4.024 33.869 30.300 -0.758 0.000 1.223 38 R HN 0.974 9.314 8.270 0.118 0.000 0.466 39 Q N 2.026 121.730 119.800 -0.159 0.000 2.295 39 Q HA 0.301 nan 4.340 nan 0.000 0.259 39 Q C -2.146 173.808 176.000 -0.077 0.000 0.966 39 Q CA -0.822 54.927 55.803 -0.089 0.000 0.763 39 Q CB 3.792 32.488 28.738 -0.070 0.000 1.283 39 Q HN 0.326 8.467 8.270 -0.215 0.000 0.445 40 A N 7.184 129.969 122.820 -0.057 0.000 2.304 40 A HA 0.506 nan 4.320 nan 0.000 0.271 40 A C -2.517 175.058 177.584 -0.016 0.000 1.091 40 A CA -2.985 49.036 52.037 -0.026 0.000 0.812 40 A CB -0.595 18.397 19.000 -0.013 0.000 1.056 40 A HN 0.637 8.755 8.150 -0.054 0.000 0.489 41 P HA -0.083 nan 4.420 nan 0.000 0.264 41 P C -0.167 177.129 177.300 -0.007 0.000 1.193 41 P CA 1.716 64.814 63.100 -0.004 0.000 0.763 41 P CB -0.122 31.581 31.700 0.005 0.000 0.810 42 G N 2.617 111.410 108.800 -0.011 0.000 2.162 42 G HA2 -0.357 nan 3.960 nan 0.000 0.260 42 G HA3 -0.357 nan 3.960 nan 0.000 0.260 42 G C -0.991 173.901 174.900 -0.013 0.000 0.976 42 G CA -0.131 44.962 45.100 -0.011 0.000 0.655 42 G HN 0.444 8.726 8.290 -0.014 0.000 0.533 43 K N 0.087 120.476 120.400 -0.017 0.000 2.306 43 K HA 0.321 nan 4.320 nan 0.000 0.236 43 K C -1.068 175.516 176.600 -0.026 0.000 1.013 43 K CA -1.814 54.463 56.287 -0.018 0.000 0.857 43 K CB 1.886 34.377 32.500 -0.016 0.000 1.214 43 K HN -0.194 7.984 8.250 -0.019 0.060 0.449 44 E N 0.385 120.571 120.200 -0.022 0.000 2.313 44 E HA -0.042 nan 4.350 nan 0.000 0.272 44 E C -0.568 176.015 176.600 -0.028 0.000 1.038 44 E CA -0.691 55.692 56.400 -0.029 0.000 0.863 44 E CB 1.253 30.943 29.700 -0.017 0.000 1.060 44 E HN 0.122 8.474 8.360 -0.015 0.000 0.402 45 R N 2.538 123.010 120.500 -0.048 0.000 2.623 45 R HA -0.066 nan 4.340 nan 0.000 0.271 45 R C -0.381 175.943 176.300 0.040 0.000 1.043 45 R CA 0.852 56.931 56.100 -0.034 0.000 1.083 45 R CB 0.457 30.686 30.300 -0.119 0.000 0.974 45 R HN 0.234 8.461 8.270 -0.071 0.000 0.436 46 E N 4.360 124.621 120.200 0.101 0.000 2.367 46 E HA 0.330 nan 4.350 nan 0.000 0.273 46 E C -1.867 174.851 176.600 0.198 0.000 0.903 46 E CA -2.161 54.323 56.400 0.141 0.000 0.764 46 E CB 4.164 33.905 29.700 0.068 0.000 1.252 46 E HN 0.731 9.143 8.360 0.087 0.000 0.446 47 S N 0.424 116.219 115.700 0.159 0.000 2.576 47 S HA 0.151 nan 4.470 nan 0.000 0.276 47 S C -0.035 174.542 174.600 -0.038 0.000 1.339 47 S CA 0.381 58.505 58.200 -0.126 0.000 1.039 47 S CB 0.580 63.742 63.200 -0.062 0.000 0.902 47 S HN 0.112 8.530 8.310 0.178 0.000 0.516 48 V N -0.758 119.096 119.914 -0.099 0.000 2.948 48 V HA 0.358 nan 4.120 nan 0.000 0.234 48 V C -1.382 174.770 176.094 0.097 0.000 1.205 48 V CA 1.387 63.733 62.300 0.076 0.000 1.234 48 V CB 1.717 33.690 31.823 0.250 0.000 1.020 48 V HN 0.524 8.510 8.190 -0.340 0.000 0.491 49 A N -4.223 118.639 122.820 0.071 0.000 2.608 49 A HA 0.759 nan 4.320 nan 0.000 0.292 49 A C -3.215 174.400 177.584 0.053 0.000 1.066 49 A CA -0.473 51.593 52.037 0.049 0.000 0.676 49 A CB 3.316 22.388 19.000 0.119 0.000 1.277 49 A HN -0.553 7.582 8.150 -0.024 0.000 0.413 50 A N -1.019 121.846 122.820 0.075 0.000 2.587 50 A HA 1.154 nan 4.320 nan 0.000 0.293 50 A C -2.881 174.756 177.584 0.089 0.000 1.087 50 A CA -0.632 51.492 52.037 0.146 0.000 0.692 50 A CB 3.517 22.697 19.000 0.301 0.000 1.291 50 A HN 0.291 8.417 8.150 -0.040 0.000 0.407 51 I N -1.841 118.800 120.570 0.118 0.000 4.031 51 I HA 0.690 nan 4.170 nan 0.000 0.263 51 I C -1.951 174.235 176.117 0.114 0.000 1.059 51 I CA -1.572 59.784 61.300 0.093 0.000 1.413 51 I CB 3.167 41.230 38.000 0.104 0.000 1.218 51 I HN 0.698 8.998 8.210 0.150 0.000 0.398 52 W N 0.531 121.924 121.300 0.154 0.000 3.178 52 W HA 0.167 nan 4.660 nan 0.000 0.241 52 W C 1.233 177.827 176.519 0.126 0.000 1.122 52 W CA 2.610 60.090 57.345 0.225 0.000 1.595 52 W CB 2.665 32.399 29.460 0.458 0.000 0.918 52 W HN 0.315 8.817 8.180 0.536 0.000 0.700 53 D N -1.732 118.804 120.400 0.228 0.000 2.120 53 D HA -0.154 nan 4.640 nan 0.000 0.202 53 D C 1.381 177.690 176.300 0.015 0.000 0.972 53 D CA 3.283 57.337 54.000 0.090 0.000 0.837 53 D CB 0.426 41.297 40.800 0.120 0.000 0.989 53 D HN 0.328 8.888 8.370 0.318 0.000 0.469 54 S N -1.909 113.812 115.700 0.036 0.000 2.503 54 S HA -0.015 nan 4.470 nan 0.000 0.217 54 S C 0.547 175.149 174.600 0.005 0.000 0.999 54 S CA -0.125 58.086 58.200 0.017 0.000 0.914 54 S CB 1.077 64.295 63.200 0.031 0.000 0.782 54 S HN -0.043 8.309 8.310 0.069 0.000 0.520 55 A N 1.919 124.740 122.820 0.002 0.000 2.887 55 A HA -0.298 nan 4.320 nan 0.000 0.257 55 A C -0.791 176.811 177.584 0.029 0.000 1.372 55 A CA 0.898 52.935 52.037 -0.000 0.000 0.879 55 A CB -1.445 17.542 19.000 -0.022 0.000 1.082 55 A HN -0.333 7.826 8.150 0.015 0.000 0.703 56 R N -0.682 119.841 120.500 0.038 0.000 2.489 56 R HA -0.079 nan 4.340 nan 0.000 0.287 56 R C -1.013 175.311 176.300 0.041 0.000 1.053 56 R CA 0.443 56.569 56.100 0.045 0.000 1.036 56 R CB 1.295 31.623 30.300 0.046 0.000 0.966 56 R HN -0.731 7.517 8.270 0.041 0.046 0.432 57 T N 0.763 115.335 114.554 0.029 0.000 2.950 57 T HA 0.702 nan 4.350 nan 0.000 0.288 57 T C -1.742 172.934 174.700 -0.041 0.000 1.035 57 T CA -2.440 59.624 62.100 -0.060 0.000 1.028 57 T CB 2.225 70.999 68.868 -0.156 0.000 1.109 57 T HN -0.029 8.241 8.240 0.050 0.000 0.514 58 Y N 1.929 122.031 120.300 -0.330 0.000 2.433 58 Y HA 0.291 nan 4.550 nan 0.000 0.337 58 Y C -2.750 172.905 175.900 -0.409 0.000 1.026 58 Y CA -1.349 56.624 58.100 -0.212 0.000 1.037 58 Y CB 3.428 41.847 38.460 -0.068 0.000 1.245 58 Y HN 0.178 8.264 8.280 -0.323 0.000 0.443 59 Y N 5.007 124.788 120.300 -0.866 0.000 2.391 59 Y HA 0.323 nan 4.550 nan 0.000 0.341 59 Y C -1.171 174.189 175.900 -0.900 0.000 0.965 59 Y CA -1.979 55.726 58.100 -0.657 0.000 1.067 59 Y CB 2.829 41.115 38.460 -0.290 0.000 1.199 59 Y HN 0.339 8.170 8.280 -0.748 0.000 0.450 60 A N 2.525 125.093 122.820 -0.420 0.000 2.445 60 A HA 0.139 nan 4.320 nan 0.000 0.242 60 A C 0.863 178.369 177.584 -0.129 0.000 1.075 60 A CA -0.133 51.790 52.037 -0.190 0.000 0.777 60 A CB 0.535 19.531 19.000 -0.006 0.000 1.013 60 A HN 0.160 8.178 8.150 -0.220 0.000 0.493 61 S N 1.608 117.268 115.700 -0.067 0.000 2.402 61 S HA -0.392 nan 4.470 nan 0.000 0.233 61 S C 1.729 176.273 174.600 -0.094 0.000 1.030 61 S CA 3.086 61.248 58.200 -0.064 0.000 1.003 61 S CB -0.535 62.652 63.200 -0.022 0.000 0.813 61 S HN 0.739 9.040 8.310 -0.014 0.000 0.477 62 S N 0.737 116.379 115.700 -0.096 0.000 2.400 62 S HA -0.160 nan 4.470 nan 0.000 0.232 62 S C 0.928 175.387 174.600 -0.236 0.000 1.025 62 S CA 1.969 60.092 58.200 -0.128 0.000 0.993 62 S CB 0.153 63.295 63.200 -0.097 0.000 0.808 62 S HN -0.065 8.182 8.310 -0.068 0.022 0.478 63 V N -6.727 112.995 119.914 -0.321 0.000 3.477 63 V HA 0.319 nan 4.120 nan 0.000 0.297 63 V C -0.636 175.212 176.094 -0.411 0.000 1.433 63 V CA -2.001 59.946 62.300 -0.589 0.000 1.052 63 V CB 0.016 31.179 31.823 -1.100 0.000 0.895 63 V HN -0.671 7.353 8.190 -0.239 0.023 0.438 64 R N 2.631 122.976 120.500 -0.259 0.000 2.502 64 R HA -0.253 nan 4.340 nan 0.000 0.292 64 R C 1.123 177.286 176.300 -0.229 0.000 0.998 64 R CA 1.799 57.756 56.100 -0.239 0.000 1.056 64 R CB 0.060 30.273 30.300 -0.146 0.000 0.939 64 R HN -0.624 7.406 8.270 -0.213 0.112 0.411 65 G N 4.441 113.075 108.800 -0.277 0.000 2.195 65 G HA2 -0.218 nan 3.960 nan 0.000 0.246 65 G HA3 -0.218 nan 3.960 nan 0.000 0.246 65 G C -0.488 174.328 174.900 -0.140 0.000 0.984 65 G CA 0.186 45.173 45.100 -0.188 0.000 0.633 65 G HN 0.746 8.787 8.290 -0.415 0.000 0.525 66 R N -2.155 118.267 120.500 -0.131 0.000 2.310 66 R HA 0.221 nan 4.340 nan 0.000 0.199 66 R C -0.661 175.803 176.300 0.273 0.000 0.891 66 R CA 0.660 56.777 56.100 0.028 0.000 1.060 66 R CB 1.994 32.300 30.300 0.010 0.000 1.188 66 R HN -0.231 7.837 8.270 -0.212 0.075 0.607 67 F N -1.356 118.484 119.950 -0.184 0.000 2.458 67 F HA 0.490 nan 4.527 nan 0.000 0.330 67 F C -0.865 174.828 175.800 -0.179 0.000 1.082 67 F CA -2.708 55.214 58.000 -0.129 0.000 0.995 67 F CB 1.684 40.668 39.000 -0.026 0.000 1.170 67 F HN -0.561 7.732 8.300 -0.013 0.000 0.478 68 T N 3.588 118.228 114.554 0.144 0.000 2.879 68 T HA 0.464 nan 4.350 nan 0.000 0.290 68 T C -2.230 172.638 174.700 0.279 0.000 0.993 68 T CA -0.528 61.686 62.100 0.190 0.000 0.975 68 T CB 2.237 71.144 68.868 0.065 0.000 0.981 68 T HN 0.600 8.883 8.240 0.072 0.000 0.439 69 I N 6.884 127.708 120.570 0.423 0.000 2.412 69 I HA 0.730 nan 4.170 nan 0.000 0.296 69 I C -2.553 173.702 176.117 0.230 0.000 0.987 69 I CA -2.057 59.412 61.300 0.282 0.000 1.180 69 I CB 2.295 40.431 38.000 0.227 0.000 1.340 69 I HN 0.382 8.986 8.210 0.656 0.000 0.455 70 S N 6.523 122.367 115.700 0.240 0.000 2.638 70 S HA 0.413 nan 4.470 nan 0.000 0.274 70 S C -2.491 172.242 174.600 0.221 0.000 1.157 70 S CA -1.071 57.247 58.200 0.196 0.000 0.826 70 S CB 2.826 66.132 63.200 0.177 0.000 1.139 70 S HN 0.534 9.021 8.310 0.295 0.000 0.474 71 R N -2.068 118.494 120.500 0.103 0.000 2.651 71 R HA 0.657 nan 4.340 nan 0.000 0.278 71 R C -1.772 174.484 176.300 -0.073 0.000 1.010 71 R CA -0.984 55.116 56.100 0.000 0.000 0.896 71 R CB 2.775 32.942 30.300 -0.223 0.000 1.211 71 R HN 0.255 8.553 8.270 0.047 0.000 0.456 72 D N 2.147 122.548 120.400 0.003 0.000 2.441 72 D HA 0.194 nan 4.640 nan 0.000 0.231 72 D C -0.632 175.652 176.300 -0.026 0.000 1.073 72 D CA -1.599 52.426 54.000 0.041 0.000 0.850 72 D CB 1.979 42.921 40.800 0.235 0.000 1.062 72 D HN 0.358 8.766 8.370 0.063 0.000 0.524 73 N N 6.552 125.151 118.700 -0.168 0.000 2.069 73 N HA -0.327 nan 4.740 nan 0.000 0.191 73 N C 1.811 177.437 175.510 0.194 0.000 1.031 73 N CA 3.558 56.582 53.050 -0.043 0.000 0.852 73 N CB 0.147 38.553 38.487 -0.134 0.000 1.018 73 N HN 0.575 8.829 8.380 -0.210 0.000 0.423 74 A N 0.254 123.139 122.820 0.108 0.000 1.940 74 A HA -0.150 nan 4.320 nan 0.000 0.219 74 A C 1.224 178.888 177.584 0.134 0.000 1.176 74 A CA 2.616 54.719 52.037 0.110 0.000 0.631 74 A CB -0.445 18.599 19.000 0.073 0.000 0.814 74 A HN 0.022 8.244 8.150 0.055 -0.039 0.446 75 K N -4.808 115.686 120.400 0.157 0.000 2.393 75 K HA 0.037 nan 4.320 nan 0.000 0.193 75 K C -0.491 176.217 176.600 0.181 0.000 1.026 75 K CA -0.377 56.002 56.287 0.153 0.000 1.064 75 K CB 0.658 33.256 32.500 0.164 0.000 0.833 75 K HN -0.575 8.051 8.250 0.158 -0.281 0.521 76 K N -3.435 117.149 120.400 0.307 0.000 3.077 76 K HA -0.337 nan 4.320 nan 0.000 0.264 76 K C -1.294 175.482 176.600 0.293 0.000 1.008 76 K CA 0.625 57.141 56.287 0.381 0.000 0.740 76 K CB -2.803 29.764 32.500 0.112 0.000 1.273 76 K HN -0.417 7.852 8.250 0.343 0.187 0.477 77 T N -1.189 113.554 114.554 0.316 0.000 2.876 77 T HA 0.674 nan 4.350 nan 0.000 0.289 77 T C -1.791 172.897 174.700 -0.020 0.000 1.014 77 T CA -0.155 61.967 62.100 0.037 0.000 0.986 77 T CB 3.657 72.402 68.868 -0.204 0.000 1.021 77 T HN -0.626 7.824 8.240 0.358 0.006 0.458 78 V N 4.113 123.993 119.914 -0.057 0.000 2.513 78 V HA 0.795 nan 4.120 nan 0.000 0.299 78 V C -1.453 174.626 176.094 -0.025 0.000 1.035 78 V CA -1.411 60.931 62.300 0.071 0.000 0.889 78 V CB 2.274 34.245 31.823 0.247 0.000 0.988 78 V HN 0.603 8.765 8.190 -0.046 0.000 0.440 79 Y N 4.152 124.639 120.300 0.311 0.000 2.509 79 Y HA 0.684 nan 4.550 nan 0.000 0.341 79 Y C -1.702 174.270 175.900 0.121 0.000 1.038 79 Y CA -2.199 56.028 58.100 0.211 0.000 1.089 79 Y CB 3.362 41.877 38.460 0.092 0.000 1.241 79 Y HN 0.781 9.158 8.280 0.341 0.108 0.468 80 L N 1.778 123.001 121.223 0.001 0.000 2.377 80 L HA 0.514 nan 4.340 nan 0.000 0.270 80 L C -2.308 174.362 176.870 -0.333 0.000 0.991 80 L CA -1.088 53.565 54.840 -0.312 0.000 0.851 80 L CB 2.911 44.349 42.059 -1.036 0.000 1.218 80 L HN 0.551 8.772 8.230 -0.014 0.000 0.420 81 Q N 7.304 126.980 119.800 -0.206 0.000 2.230 81 Q HA 0.905 nan 4.340 nan 0.000 0.248 81 Q C -1.699 174.063 176.000 -0.397 0.000 0.915 81 Q CA -1.271 54.388 55.803 -0.242 0.000 0.900 81 Q CB 2.653 31.318 28.738 -0.123 0.000 1.229 81 Q HN 0.944 9.061 8.270 -0.085 0.102 0.439 82 L N 2.415 123.674 121.223 0.060 0.000 2.700 82 L HA 0.342 nan 4.340 nan 0.000 0.255 82 L C -2.283 174.622 176.870 0.058 0.000 0.933 82 L CA 0.161 55.050 54.840 0.081 0.000 0.920 82 L CB 4.641 46.718 42.059 0.031 0.000 1.472 82 L HN 0.678 8.923 8.230 0.024 0.000 0.426 83 K N 1.350 121.793 120.400 0.072 0.000 2.340 83 K HA 0.572 nan 4.320 nan 0.000 0.244 83 K C -1.812 174.821 176.600 0.055 0.000 0.973 83 K CA -2.787 53.530 56.287 0.049 0.000 0.828 83 K CB 0.451 32.975 32.500 0.039 0.000 1.226 83 K HN 0.371 9.016 8.250 0.105 -0.332 0.437 84 P HA -0.223 nan 4.420 nan 0.000 0.217 84 P C 1.132 178.462 177.300 0.052 0.000 1.148 84 P CA 2.504 65.628 63.100 0.041 0.000 0.828 84 P CB 0.083 31.800 31.700 0.028 0.000 0.783 85 E N -3.185 117.044 120.200 0.048 0.000 2.478 85 E HA -0.179 nan 4.350 nan 0.000 0.198 85 E C 0.634 177.280 176.600 0.076 0.000 1.046 85 E CA 1.949 58.377 56.400 0.047 0.000 0.870 85 E CB -1.114 28.603 29.700 0.029 0.000 0.818 85 E HN 0.503 8.852 8.360 0.041 0.035 0.527 86 D N -1.712 118.758 120.400 0.116 0.000 2.339 86 D HA 0.139 nan 4.640 nan 0.000 0.217 86 D C -0.422 176.031 176.300 0.255 0.000 1.050 86 D CA 0.699 54.826 54.000 0.210 0.000 0.856 86 D CB 0.565 41.527 40.800 0.270 0.000 0.922 86 D HN 0.075 8.308 8.370 0.102 0.198 0.518 87 T N 3.271 117.921 114.554 0.161 0.000 2.867 87 T HA -0.093 nan 4.350 nan 0.000 0.297 87 T C -1.211 173.575 174.700 0.143 0.000 0.989 87 T CA 2.374 64.567 62.100 0.155 0.000 1.159 87 T CB -0.109 68.813 68.868 0.090 0.000 0.928 87 T HN -0.624 7.524 8.240 0.116 0.161 0.538 88 A N 5.891 128.826 122.820 0.192 0.000 2.490 88 A HA 0.288 nan 4.320 nan 0.000 0.292 88 A C -2.736 174.924 177.584 0.126 0.000 1.047 88 A CA 0.255 52.330 52.037 0.063 0.000 0.632 88 A CB 2.328 21.243 19.000 -0.142 0.000 1.323 88 A HN 0.144 8.461 8.150 0.278 0.000 0.448 89 V N -0.704 119.227 119.914 0.029 0.000 2.406 89 V HA 0.517 nan 4.120 nan 0.000 0.272 89 V C -0.894 175.238 176.094 0.062 0.000 1.043 89 V CA -0.447 61.920 62.300 0.112 0.000 0.915 89 V CB -0.074 31.788 31.823 0.065 0.000 0.988 89 V HN -0.049 8.121 8.190 -0.033 0.000 0.466 90 Y N 7.992 128.401 120.300 0.182 0.000 2.328 90 Y HA 0.378 nan 4.550 nan 0.000 0.337 90 Y C -0.656 175.492 175.900 0.413 0.000 1.008 90 Y CA -1.352 56.929 58.100 0.303 0.000 1.129 90 Y CB 1.528 40.132 38.460 0.240 0.000 1.185 90 Y HN 0.987 9.578 8.280 0.519 0.000 0.476 91 T N 4.909 119.777 114.554 0.523 0.000 2.876 91 T HA 0.601 nan 4.350 nan 0.000 0.289 91 T C -1.798 173.052 174.700 0.249 0.000 1.014 91 T CA -0.809 61.511 62.100 0.367 0.000 0.986 91 T CB 2.242 71.258 68.868 0.247 0.000 1.021 91 T HN 0.926 9.349 8.240 0.498 0.116 0.458 92 c N 1.856 120.360 118.600 -0.160 0.000 2.366 92 c HA 1.086 nan 4.570 nan 0.000 0.345 92 c C -0.996 172.974 174.090 -0.200 0.000 1.209 92 c CA -3.834 52.172 56.329 -0.538 0.000 2.050 92 c CB 1.680 43.472 42.510 -1.195 0.000 2.359 92 c HN 0.699 9.239 8.230 -0.086 -0.362 0.527 93 G N -0.903 107.732 108.800 -0.274 0.000 2.694 93 G HA2 0.806 nan 3.960 nan 0.000 0.290 93 G HA3 0.806 nan 3.960 nan 0.000 0.290 93 G C -3.460 171.302 174.900 -0.229 0.000 1.386 93 G CA -0.983 43.845 45.100 -0.453 0.000 0.872 93 G HN 0.716 8.716 8.290 -0.313 0.102 0.475 94 A N -2.240 120.450 122.820 -0.216 0.000 2.515 94 A HA 1.110 nan 4.320 nan 0.000 0.296 94 A C -2.190 175.315 177.584 -0.132 0.000 1.094 94 A CA -1.922 50.039 52.037 -0.127 0.000 0.718 94 A CB 3.180 22.055 19.000 -0.208 0.000 1.307 94 A HN 0.331 8.209 8.150 -0.454 0.000 0.408 95 G N -2.057 106.566 108.800 -0.296 0.000 2.342 95 G HA2 0.572 nan 3.960 nan 0.000 0.297 95 G HA3 0.572 nan 3.960 nan 0.000 0.297 95 G C -3.384 171.286 174.900 -0.383 0.000 1.313 95 G CA 0.792 45.668 45.100 -0.373 0.000 0.830 95 G HN 0.120 8.177 8.290 -0.389 0.000 0.506 96 E N -2.318 117.681 120.200 -0.335 0.000 2.392 96 E HA 0.508 nan 4.350 nan 0.000 0.279 96 E C 0.731 177.187 176.600 -0.240 0.000 0.964 96 E CA -1.798 54.457 56.400 -0.242 0.000 0.777 96 E CB 2.895 32.531 29.700 -0.106 0.000 1.249 96 E HN -0.107 8.058 8.360 -0.325 0.000 0.449 97 G N 1.794 110.477 108.800 -0.194 0.000 2.198 97 G HA2 -0.469 nan 3.960 nan 0.000 0.260 97 G HA3 -0.469 nan 3.960 nan 0.000 0.260 97 G C 0.279 175.063 174.900 -0.194 0.000 1.025 97 G CA 0.733 45.739 45.100 -0.157 0.000 0.769 97 G HN 1.008 9.195 8.290 -0.172 0.000 0.507 98 G N -2.085 106.538 108.800 -0.294 0.000 2.143 98 G HA2 -0.481 nan 3.960 nan 0.000 0.248 98 G HA3 -0.481 nan 3.960 nan 0.000 0.248 98 G C -0.805 173.874 174.900 -0.369 0.000 0.991 98 G CA 0.014 44.930 45.100 -0.308 0.000 0.689 98 G HN 0.389 8.441 8.290 -0.353 0.026 0.522 99 T N 1.834 116.107 114.554 -0.468 0.000 2.863 99 T HA 0.284 nan 4.350 nan 0.000 0.285 99 T C -1.710 172.645 174.700 -0.576 0.000 1.009 99 T CA -0.539 61.341 62.100 -0.367 0.000 0.989 99 T CB 2.233 70.999 68.868 -0.170 0.000 1.004 99 T HN -0.646 7.160 8.240 -0.470 0.151 0.455 100 W N 3.607 124.869 121.300 -0.063 0.000 2.376 100 W HA 0.223 nan 4.660 nan 0.000 0.312 100 W C -0.303 176.090 176.519 -0.209 0.000 1.060 100 W CA -1.160 56.040 57.345 -0.241 0.000 1.221 100 W CB 1.455 30.713 29.460 -0.337 0.000 1.281 100 W HN 0.258 8.483 8.180 0.074 0.000 0.456 101 D N 1.628 121.946 120.400 -0.137 0.000 2.514 101 D HA 0.071 nan 4.640 nan 0.000 0.225 101 D C -0.043 176.173 176.300 -0.139 0.000 1.159 101 D CA -0.536 53.428 54.000 -0.060 0.000 0.823 101 D CB 1.709 42.486 40.800 -0.040 0.000 1.097 101 D HN 0.314 8.558 8.370 -0.210 0.000 0.519 102 S N 0.115 115.568 115.700 -0.413 0.000 2.536 102 S HA 0.349 nan 4.470 nan 0.000 0.287 102 S C -1.908 172.312 174.600 -0.635 0.000 1.101 102 S CA -0.261 57.753 58.200 -0.310 0.000 0.950 102 S CB 1.717 64.811 63.200 -0.177 0.000 1.056 102 S HN -0.588 7.389 8.310 -0.555 0.000 0.481 103 W N 2.250 123.522 121.300 -0.046 0.000 3.033 103 W HA 0.454 nan 4.660 nan 0.000 0.336 103 W C -0.698 175.779 176.519 -0.071 0.000 1.173 103 W CA -1.238 56.057 57.345 -0.084 0.000 1.185 103 W CB 3.577 32.970 29.460 -0.112 0.000 1.425 103 W HN -0.064 8.194 8.180 0.131 0.000 0.536 104 G N -0.611 108.290 108.800 0.168 0.000 2.525 104 G HA2 0.256 nan 3.960 nan 0.000 0.287 104 G HA3 0.256 nan 3.960 nan 0.000 0.287 104 G C -0.937 174.027 174.900 0.106 0.000 1.350 104 G CA -0.896 44.254 45.100 0.083 0.000 1.039 104 G HN 0.345 8.756 8.290 0.202 0.000 0.513 105 Q N -1.215 118.633 119.800 0.081 0.000 2.398 105 Q HA -0.094 nan 4.340 nan 0.000 0.204 105 Q C 0.042 176.093 176.000 0.085 0.000 0.932 105 Q CA 0.010 55.856 55.803 0.072 0.000 0.916 105 Q CB 0.750 29.524 28.738 0.060 0.000 1.024 105 Q HN -0.104 8.339 8.270 0.071 -0.131 0.504 106 G N -1.573 107.302 108.800 0.125 0.000 2.675 106 G HA2 -0.311 nan 3.960 nan 0.000 0.686 106 G HA3 -0.311 nan 3.960 nan 0.000 0.686 106 G C -1.817 173.191 174.900 0.181 0.000 1.215 106 G CA -0.592 44.608 45.100 0.167 0.000 0.777 106 G HN -0.735 8.118 8.290 0.129 -0.486 0.638 107 T N 0.075 114.772 114.554 0.238 0.000 2.952 107 T HA 0.306 nan 4.350 nan 0.000 0.305 107 T C -2.200 172.624 174.700 0.207 0.000 1.064 107 T CA -0.717 61.503 62.100 0.200 0.000 1.008 107 T CB 3.178 72.172 68.868 0.210 0.000 1.078 107 T HN 0.196 8.517 8.240 0.303 0.100 0.459 108 Q N 6.618 126.504 119.800 0.143 0.000 2.267 108 Q HA 0.520 nan 4.340 nan 0.000 0.255 108 Q C -1.693 174.376 176.000 0.114 0.000 0.923 108 Q CA -0.463 55.423 55.803 0.139 0.000 0.925 108 Q CB 1.328 30.121 28.738 0.091 0.000 1.195 108 Q HN 0.250 8.587 8.270 0.112 0.000 0.417 109 V N 8.630 128.638 119.914 0.156 0.000 2.407 109 V HA 0.470 nan 4.120 nan 0.000 0.291 109 V C -1.698 174.454 176.094 0.097 0.000 1.018 109 V CA -0.867 61.477 62.300 0.074 0.000 0.842 109 V CB 1.583 33.396 31.823 -0.017 0.000 0.996 109 V HN 0.344 8.676 8.190 0.237 0.000 0.426 110 T N 9.874 124.458 114.554 0.050 0.000 2.791 110 T HA 0.476 nan 4.350 nan 0.000 0.288 110 T C -1.651 173.068 174.700 0.031 0.000 0.999 110 T CA -0.800 61.330 62.100 0.049 0.000 0.952 110 T CB 0.679 69.569 68.868 0.038 0.000 0.938 110 T HN 0.506 8.762 8.240 0.026 0.000 0.444 111 V N 7.439 127.378 119.914 0.041 0.000 2.370 111 V HA 0.741 nan 4.120 nan 0.000 0.283 111 V C -1.414 174.696 176.094 0.026 0.000 1.023 111 V CA -1.470 60.847 62.300 0.028 0.000 0.857 111 V CB 0.257 32.104 31.823 0.039 0.000 0.985 111 V HN 0.280 8.505 8.190 0.057 0.000 0.443 112 S N 7.652 123.362 115.700 0.016 0.000 2.704 112 S HA 0.413 nan 4.470 nan 0.000 0.305 112 S C -0.630 173.977 174.600 0.011 0.000 1.107 112 S CA -1.735 56.473 58.200 0.014 0.000 0.993 112 S CB 2.300 65.507 63.200 0.011 0.000 1.110 112 S HN 0.206 8.522 8.310 0.011 0.000 0.534 113 S N 0.000 115.706 115.700 0.010 0.000 2.498 113 S HA 0.000 nan 4.470 nan 0.000 0.327 113 S CA 0.000 58.204 58.200 0.007 0.000 1.107 113 S CB 0.000 63.204 63.200 0.007 0.000 0.593 113 S HN 0.000 8.316 8.310 0.010 0.000 0.517