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 1tcx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TILEEMSLPG RWKPKMVGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PINIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.721 31.700 0.036 0.000 0.726 2 Q N 0.496 120.308 119.800 0.020 0.000 2.241 2 Q HA 0.679 5.020 4.340 0.003 0.000 0.254 2 Q C -0.921 175.089 176.000 0.015 0.000 0.917 2 Q CA -0.648 55.164 55.803 0.015 0.000 0.919 2 Q CB 0.967 29.718 28.738 0.021 0.000 1.237 2 Q HN 0.352 nan 8.270 nan 0.000 0.434 3 I N 3.097 123.670 120.570 0.004 0.000 2.436 3 I HA 0.294 4.466 4.170 0.003 0.000 0.289 3 I C 0.026 176.135 176.117 -0.014 0.000 1.010 3 I CA -0.801 60.502 61.300 0.005 0.000 1.098 3 I CB 2.129 40.127 38.000 -0.004 0.000 1.266 3 I HN 0.670 nan 8.210 nan 0.000 0.434 4 T N 3.613 118.166 114.554 -0.002 0.000 2.899 4 T HA 0.497 4.848 4.350 0.003 0.000 0.284 4 T C 0.442 175.078 174.700 -0.108 0.000 1.004 4 T CA -0.704 61.349 62.100 -0.079 0.000 1.043 4 T CB 1.540 70.403 68.868 -0.008 0.000 1.013 4 T HN 0.447 nan 8.240 nan 0.000 0.518 5 L N 0.335 121.400 121.223 -0.264 0.000 2.872 5 L HA 0.301 4.643 4.340 0.003 0.000 0.245 5 L C 1.055 177.817 176.870 -0.180 0.000 1.211 5 L CA -0.495 54.226 54.840 -0.198 0.000 1.013 5 L CB -0.353 41.575 42.059 -0.219 0.000 1.326 5 L HN 0.778 nan 8.230 nan 0.000 0.525 6 W N 0.491 121.787 121.300 -0.007 0.000 2.388 6 W HA -0.076 4.586 4.660 0.003 0.000 0.294 6 W C 1.067 177.581 176.519 -0.009 0.000 1.212 6 W CA 0.094 57.434 57.345 -0.008 0.000 1.271 6 W CB 0.104 29.561 29.460 -0.005 0.000 1.126 6 W HN 0.185 nan 8.180 nan 0.000 0.535 7 Q N -0.622 119.309 119.800 0.218 0.000 2.351 7 Q HA 0.379 4.721 4.340 0.003 0.000 0.273 7 Q C -0.236 175.800 176.000 0.060 0.000 1.077 7 Q CA -0.937 54.939 55.803 0.122 0.000 0.843 7 Q CB 1.318 30.126 28.738 0.116 0.000 1.367 7 Q HN -0.138 nan 8.270 nan 0.000 0.449 8 R N 2.053 122.575 120.500 0.037 0.000 2.585 8 R HA 0.079 4.421 4.340 0.003 0.000 0.275 8 R C -1.897 174.409 176.300 0.010 0.000 1.018 8 R CA -0.917 55.191 56.100 0.014 0.000 1.072 8 R CB 0.118 30.424 30.300 0.010 0.000 0.953 8 R HN 0.402 nan 8.270 nan 0.000 0.419 9 P HA 0.115 nan 4.420 nan 0.000 0.232 9 P C -0.829 176.469 177.300 -0.003 0.000 1.814 9 P CA 0.017 63.115 63.100 -0.003 0.000 1.085 9 P CB 0.176 31.867 31.700 -0.016 0.000 1.901 10 L N 3.199 124.424 121.223 0.003 0.000 2.312 10 L HA 0.477 4.818 4.340 0.003 0.000 0.281 10 L C 0.758 177.630 176.870 0.004 0.000 1.070 10 L CA -0.592 54.250 54.840 0.002 0.000 0.805 10 L CB 1.515 43.577 42.059 0.005 0.000 1.174 10 L HN 0.154 nan 8.230 nan 0.000 0.434 11 V N -0.785 119.129 119.914 0.001 0.000 3.130 11 V HA 0.610 4.732 4.120 0.003 0.000 0.310 11 V C -0.245 175.852 176.094 0.004 0.000 1.158 11 V CA -0.689 61.613 62.300 0.004 0.000 1.029 11 V CB 1.902 33.725 31.823 0.001 0.000 1.057 11 V HN 0.598 nan 8.190 nan 0.000 0.436 12 T N 3.880 118.439 114.554 0.008 0.000 2.845 12 T HA 0.742 5.094 4.350 0.003 0.000 0.288 12 T C -0.083 174.623 174.700 0.010 0.000 0.980 12 T CA 0.090 62.194 62.100 0.008 0.000 1.071 12 T CB 0.641 69.515 68.868 0.010 0.000 0.941 12 T HN 0.969 nan 8.240 nan 0.000 0.487 13 I N -0.326 120.247 120.570 0.005 0.000 2.892 13 I HA 0.843 5.015 4.170 0.003 0.000 0.306 13 I C -0.789 175.330 176.117 0.003 0.000 1.078 13 I CA -1.420 59.883 61.300 0.006 0.000 1.032 13 I CB 2.283 40.283 38.000 0.000 0.000 1.229 13 I HN 0.340 nan 8.210 nan 0.000 0.435 14 K N 4.408 124.810 120.400 0.004 0.000 2.502 14 K HA 0.709 5.031 4.320 0.003 0.000 0.254 14 K C -1.847 174.749 176.600 -0.007 0.000 0.947 14 K CA -0.518 55.768 56.287 -0.001 0.000 0.834 14 K CB 1.761 34.263 32.500 0.002 0.000 1.112 14 K HN 0.813 nan 8.250 nan 0.000 0.427 15 I N 3.456 124.017 120.570 -0.016 0.000 2.512 15 I HA 0.417 4.588 4.170 0.003 0.000 0.287 15 I C 0.078 176.175 176.117 -0.033 0.000 1.069 15 I CA -0.013 61.271 61.300 -0.026 0.000 1.056 15 I CB 1.580 39.560 38.000 -0.033 0.000 1.229 15 I HN 0.858 nan 8.210 nan 0.000 0.429 16 G N 5.141 113.921 108.800 -0.034 0.000 2.371 16 G HA2 -0.093 3.868 3.960 0.003 0.000 0.299 16 G HA3 -0.093 3.868 3.960 0.003 0.000 0.299 16 G C 1.048 175.933 174.900 -0.025 0.000 1.014 16 G CA 0.555 45.634 45.100 -0.035 0.000 1.097 16 G HN 1.970 nan 8.290 nan 0.000 0.512 17 G N -1.271 107.518 108.800 -0.018 0.000 2.451 17 G HA2 -0.351 3.611 3.960 0.003 0.000 0.253 17 G HA3 -0.351 3.611 3.960 0.003 0.000 0.253 17 G C 0.591 175.482 174.900 -0.014 0.000 1.033 17 G CA 1.391 46.483 45.100 -0.013 0.000 0.633 17 G HN 1.254 nan 8.290 nan 0.000 0.537 18 Q N 0.132 119.921 119.800 -0.018 0.000 2.288 18 Q HA 0.674 5.016 4.340 0.003 0.000 0.254 18 Q C 0.362 176.354 176.000 -0.014 0.000 0.932 18 Q CA -0.285 55.508 55.803 -0.017 0.000 0.902 18 Q CB 1.413 30.137 28.738 -0.022 0.000 1.203 18 Q HN 0.429 nan 8.270 nan 0.000 0.415 19 L N 2.558 123.775 121.223 -0.010 0.000 2.325 19 L HA 0.503 4.844 4.340 0.003 0.000 0.279 19 L C -0.153 176.713 176.870 -0.008 0.000 1.054 19 L CA -0.250 54.587 54.840 -0.006 0.000 0.804 19 L CB 1.011 43.068 42.059 -0.003 0.000 1.200 19 L HN 0.563 nan 8.230 nan 0.000 0.436 20 K N 1.561 121.957 120.400 -0.006 0.000 2.555 20 K HA 0.434 4.756 4.320 0.003 0.000 0.279 20 K C -1.475 175.122 176.600 -0.005 0.000 0.986 20 K CA -1.018 55.265 56.287 -0.008 0.000 0.880 20 K CB 2.177 34.670 32.500 -0.012 0.000 1.474 20 K HN 0.264 nan 8.250 nan 0.000 0.433 21 E N 0.770 120.967 120.200 -0.005 0.000 2.191 21 E HA 0.645 4.997 4.350 0.003 0.000 0.278 21 E C -1.233 175.364 176.600 -0.005 0.000 0.972 21 E CA -0.528 55.870 56.400 -0.003 0.000 0.804 21 E CB 1.940 31.639 29.700 -0.002 0.000 1.110 21 E HN 0.654 nan 8.360 nan 0.000 0.394 22 A N 2.472 125.288 122.820 -0.005 0.000 2.515 22 A HA 0.531 4.853 4.320 0.003 0.000 0.298 22 A C -1.420 176.159 177.584 -0.008 0.000 1.059 22 A CA -0.725 51.307 52.037 -0.008 0.000 0.698 22 A CB 1.132 20.127 19.000 -0.009 0.000 1.289 22 A HN 0.431 nan 8.150 nan 0.000 0.404 23 L N 2.092 123.309 121.223 -0.010 0.000 2.290 23 L HA 0.487 4.828 4.340 0.003 0.000 0.284 23 L C -0.596 176.264 176.870 -0.016 0.000 1.078 23 L CA -0.112 54.720 54.840 -0.012 0.000 0.815 23 L CB 0.434 42.485 42.059 -0.013 0.000 1.162 23 L HN 0.568 nan 8.230 nan 0.000 0.435 24 L N 5.143 126.355 121.223 -0.018 0.000 2.342 24 L HA 0.270 4.612 4.340 0.003 0.000 0.285 24 L C -0.408 176.448 176.870 -0.024 0.000 1.095 24 L CA -0.178 54.649 54.840 -0.022 0.000 0.843 24 L CB 0.337 42.380 42.059 -0.027 0.000 1.201 24 L HN 0.578 nan 8.230 nan 0.000 0.445 25 D N 1.976 122.362 120.400 -0.023 0.000 2.441 25 D HA 0.114 4.756 4.640 0.003 0.000 0.231 25 D C 1.200 177.486 176.300 -0.024 0.000 1.073 25 D CA -0.358 53.627 54.000 -0.024 0.000 0.850 25 D CB 1.565 42.350 40.800 -0.024 0.000 1.062 25 D HN 0.562 nan 8.370 nan 0.000 0.524 26 T N -0.201 114.338 114.554 -0.025 0.000 3.085 26 T HA 0.067 4.419 4.350 0.003 0.000 0.263 26 T C 1.658 176.345 174.700 -0.022 0.000 1.127 26 T CA 0.467 62.554 62.100 -0.021 0.000 1.103 26 T CB 0.146 69.003 68.868 -0.019 0.000 0.921 26 T HN 0.293 nan 8.240 nan 0.000 0.510 27 G N 0.682 109.466 108.800 -0.027 0.000 2.985 27 G HA2 0.468 4.430 3.960 0.003 0.000 0.209 27 G HA3 0.468 4.430 3.960 0.003 0.000 0.209 27 G C 0.527 175.410 174.900 -0.028 0.000 1.165 27 G CA 0.008 45.091 45.100 -0.029 0.000 0.776 27 G HN 0.777 nan 8.290 nan 0.000 0.541 28 A N 0.696 123.501 122.820 -0.025 0.000 2.260 28 A HA 0.499 4.821 4.320 0.003 0.000 0.312 28 A C 0.724 178.299 177.584 -0.015 0.000 1.321 28 A CA -0.436 51.587 52.037 -0.023 0.000 0.928 28 A CB 0.567 19.555 19.000 -0.021 0.000 1.158 28 A HN 0.055 nan 8.150 nan 0.000 0.542 29 D N 1.070 121.463 120.400 -0.012 0.000 2.117 29 D HA -0.066 4.576 4.640 0.003 0.000 0.197 29 D C 0.211 176.512 176.300 0.002 0.000 0.987 29 D CA 1.602 55.600 54.000 -0.003 0.000 0.829 29 D CB 0.225 41.025 40.800 0.001 0.000 0.961 29 D HN 0.655 nan 8.370 nan 0.000 0.460 30 D N -0.572 119.830 120.400 0.003 0.000 2.340 30 D HA 0.245 4.887 4.640 0.003 0.000 0.243 30 D C -0.309 175.996 176.300 0.008 0.000 0.988 30 D CA -0.325 53.682 54.000 0.011 0.000 0.959 30 D CB 1.580 42.392 40.800 0.020 0.000 1.226 30 D HN -0.220 nan 8.370 nan 0.000 0.509 31 T N 1.225 115.788 114.554 0.015 0.000 2.806 31 T HA 0.421 4.773 4.350 0.003 0.000 0.290 31 T C 0.114 174.824 174.700 0.017 0.000 0.966 31 T CA -0.468 61.639 62.100 0.011 0.000 1.060 31 T CB 0.435 69.311 68.868 0.013 0.000 0.927 31 T HN 0.166 nan 8.240 nan 0.000 0.485 32 I N 4.320 124.894 120.570 0.008 0.000 2.466 32 I HA 0.473 4.645 4.170 0.003 0.000 0.289 32 I C -0.548 175.570 176.117 0.001 0.000 1.026 32 I CA -0.774 60.531 61.300 0.009 0.000 1.078 32 I CB 1.522 39.522 38.000 -0.000 0.000 1.249 32 I HN 0.423 nan 8.210 nan 0.000 0.429 33 L N 4.204 125.428 121.223 0.001 0.000 2.319 33 L HA 0.494 4.836 4.340 0.003 0.000 0.267 33 L C 0.490 177.351 176.870 -0.014 0.000 1.011 33 L CA -0.842 53.992 54.840 -0.010 0.000 0.818 33 L CB 2.014 44.062 42.059 -0.018 0.000 1.316 33 L HN 0.536 nan 8.230 nan 0.000 0.432 34 E N 0.526 120.715 120.200 -0.019 0.000 2.404 34 E HA 0.022 4.374 4.350 0.003 0.000 0.261 34 E C -0.540 176.043 176.600 -0.029 0.000 1.074 34 E CA -0.453 55.934 56.400 -0.022 0.000 0.917 34 E CB 0.552 30.240 29.700 -0.020 0.000 0.965 34 E HN 0.324 nan 8.360 nan 0.000 0.433 35 E N 2.545 122.726 120.200 -0.032 0.000 3.025 35 E HA -0.130 4.222 4.350 0.003 0.000 0.248 35 E C -0.587 175.986 176.600 -0.044 0.000 0.938 35 E CA 1.028 57.404 56.400 -0.041 0.000 0.958 35 E CB -0.123 29.554 29.700 -0.039 0.000 0.898 35 E HN 0.411 nan 8.360 nan 0.000 0.537 36 M N 0.941 120.508 119.600 -0.056 0.000 2.880 36 M HA 0.431 4.913 4.480 0.003 0.000 0.269 36 M C -0.954 175.294 176.300 -0.086 0.000 1.248 36 M CA -0.942 54.318 55.300 -0.066 0.000 0.821 36 M CB 1.714 34.270 32.600 -0.074 0.000 1.650 36 M HN 0.088 nan 8.290 nan 0.000 0.479 37 S N 1.240 116.889 115.700 -0.086 0.000 2.422 37 S HA 0.757 5.229 4.470 0.003 0.000 0.298 37 S C -1.029 173.472 174.600 -0.164 0.000 1.118 37 S CA -0.631 57.517 58.200 -0.088 0.000 1.083 37 S CB 0.065 63.239 63.200 -0.043 0.000 0.971 37 S HN 0.516 nan 8.310 nan 0.000 0.478 38 L N 6.578 127.633 121.223 -0.280 0.000 2.386 38 L HA 0.573 4.915 4.340 0.003 0.000 0.271 38 L C -2.036 174.697 176.870 -0.229 0.000 0.993 38 L CA -2.083 52.489 54.840 -0.447 0.000 0.819 38 L CB 2.457 43.891 42.059 -1.042 0.000 1.294 38 L HN 0.477 nan 8.230 nan 0.000 0.414 39 P HA 0.436 nan 4.420 nan 0.000 0.275 39 P C -0.109 177.298 177.300 0.178 0.000 1.228 39 P CA 0.247 63.386 63.100 0.064 0.000 0.786 39 P CB 1.677 33.393 31.700 0.027 0.000 0.927 40 G N 0.761 109.703 108.800 0.237 0.000 2.434 40 G HA2 -0.070 3.892 3.960 0.003 0.000 0.671 40 G HA3 -0.070 3.892 3.960 0.003 0.000 0.671 40 G C -1.219 173.879 174.900 0.329 0.000 1.280 40 G CA -0.853 44.400 45.100 0.256 0.000 0.975 40 G HN 0.801 nan 8.290 nan 0.000 0.510 41 R N -0.117 120.495 120.500 0.186 0.000 2.486 41 R HA 0.702 5.044 4.340 0.003 0.000 0.286 41 R C 0.275 176.567 176.300 -0.014 0.000 0.999 41 R CA -0.646 55.467 56.100 0.022 0.000 0.993 41 R CB 0.661 30.921 30.300 -0.066 0.000 1.084 41 R HN 0.856 nan 8.270 nan 0.000 0.487 42 W N 2.357 123.494 121.300 -0.272 0.000 2.902 42 W HA 0.526 5.187 4.660 0.003 0.000 0.346 42 W C -1.488 174.881 176.519 -0.250 0.000 1.139 42 W CA -1.282 55.777 57.345 -0.477 0.000 1.139 42 W CB 0.634 29.508 29.460 -0.977 0.000 1.439 42 W HN 0.490 nan 8.180 nan 0.000 0.558 43 K N 1.494 121.903 120.400 0.015 0.000 2.375 43 K HA 0.651 4.973 4.320 0.003 0.000 0.249 43 K C -2.918 173.812 176.600 0.217 0.000 0.942 43 K CA -1.864 54.391 56.287 -0.054 0.000 0.806 43 K CB 2.262 34.728 32.500 -0.057 0.000 1.227 43 K HN 0.118 nan 8.250 nan 0.000 0.430 44 P HA 0.285 nan 4.420 nan 0.000 0.282 44 P C -1.343 176.032 177.300 0.126 0.000 1.249 44 P CA -0.473 62.778 63.100 0.252 0.000 0.806 44 P CB 1.356 33.214 31.700 0.263 0.000 0.984 45 K N 1.852 122.320 120.400 0.113 0.000 2.533 45 K HA 0.584 4.906 4.320 0.003 0.000 0.272 45 K C -1.131 175.527 176.600 0.096 0.000 0.985 45 K CA -0.831 55.509 56.287 0.088 0.000 0.876 45 K CB 1.729 34.279 32.500 0.082 0.000 1.452 45 K HN 0.360 nan 8.250 nan 0.000 0.439 46 M N 2.988 122.658 119.600 0.117 0.000 2.253 46 M HA 0.383 4.865 4.480 0.003 0.000 0.314 46 M C -1.065 175.393 176.300 0.262 0.000 1.019 46 M CA -0.865 54.543 55.300 0.180 0.000 0.932 46 M CB 1.500 34.188 32.600 0.146 0.000 1.606 46 M HN 0.313 nan 8.290 nan 0.000 0.430 47 V N 1.540 121.589 119.914 0.226 0.000 2.769 47 V HA 0.916 5.038 4.120 0.003 0.000 0.312 47 V C 0.230 176.221 176.094 -0.171 0.000 1.061 47 V CA -0.735 61.618 62.300 0.089 0.000 0.931 47 V CB 2.340 34.174 31.823 0.019 0.000 1.010 47 V HN 0.986 nan 8.190 nan 0.000 0.433 48 G N 0.977 109.439 108.800 -0.563 0.000 2.495 48 G HA2 0.746 4.708 3.960 0.003 0.000 0.318 48 G HA3 0.746 4.708 3.960 0.003 0.000 0.318 48 G C -0.304 174.280 174.900 -0.527 0.000 1.257 48 G CA 0.030 44.467 45.100 -1.104 0.000 0.962 48 G HN 1.095 nan 8.290 nan 0.000 0.483 49 G N -0.027 108.543 108.800 -0.384 0.000 3.247 49 G HA2 0.518 4.480 3.960 0.003 0.000 0.226 49 G HA3 0.518 4.480 3.960 0.003 0.000 0.226 49 G C -0.865 173.933 174.900 -0.170 0.000 1.220 49 G CA -0.845 44.127 45.100 -0.213 0.000 0.875 49 G HN 0.603 nan 8.290 nan 0.000 0.606 50 I N 1.055 121.563 120.570 -0.104 0.000 2.692 50 I HA 0.380 4.552 4.170 0.003 0.000 0.284 50 I C 1.528 177.607 176.117 -0.063 0.000 1.159 50 I CA 2.101 63.360 61.300 -0.069 0.000 1.423 50 I CB 1.155 39.127 38.000 -0.047 0.000 1.380 50 I HN 1.186 nan 8.210 nan 0.000 0.580 51 G N 3.228 112.004 108.800 -0.040 0.000 2.284 51 G HA2 0.016 3.977 3.960 0.003 0.000 0.247 51 G HA3 0.016 3.977 3.960 0.003 0.000 0.247 51 G C 0.670 175.563 174.900 -0.011 0.000 1.012 51 G CA -0.062 45.026 45.100 -0.021 0.000 0.618 51 G HN 1.739 nan 8.290 nan 0.000 0.521 52 G N -1.366 107.400 108.800 -0.058 0.000 2.280 52 G HA2 0.416 4.378 3.960 0.003 0.000 0.277 52 G HA3 0.416 4.378 3.960 0.003 0.000 0.277 52 G C -0.679 174.130 174.900 -0.151 0.000 1.288 52 G CA -0.162 44.932 45.100 -0.010 0.000 1.075 52 G HN 1.074 nan 8.290 nan 0.000 0.480 53 F N 0.894 120.845 119.950 0.002 0.000 2.422 53 F HA 0.793 5.320 4.527 -0.000 0.000 0.333 53 F C 1.000 176.802 175.800 0.002 0.000 1.095 53 F CA -0.401 57.601 58.000 0.003 0.000 1.038 53 F CB 1.730 40.732 39.000 0.005 0.000 1.156 53 F HN 0.612 nan 8.300 nan 0.000 0.483 54 I N -0.533 120.129 120.570 0.154 0.000 2.785 54 I HA 0.558 4.729 4.170 0.003 0.000 0.302 54 I C -1.044 175.134 176.117 0.102 0.000 1.069 54 I CA -1.151 60.205 61.300 0.094 0.000 1.045 54 I CB 2.142 40.162 38.000 0.034 0.000 1.236 54 I HN 0.407 nan 8.210 nan 0.000 0.429 55 K N 3.767 124.209 120.400 0.069 0.000 2.183 55 K HA 0.707 5.029 4.320 0.003 0.000 0.274 55 K C -0.893 175.722 176.600 0.026 0.000 1.009 55 K CA -0.574 55.749 56.287 0.059 0.000 0.888 55 K CB 1.597 34.126 32.500 0.048 0.000 1.078 55 K HN 0.702 nan 8.250 nan 0.000 0.459 56 V N 0.859 120.790 119.914 0.028 0.000 3.141 56 V HA 0.646 4.768 4.120 0.003 0.000 0.312 56 V C -1.128 174.951 176.094 -0.024 0.000 1.157 56 V CA -1.347 60.950 62.300 -0.006 0.000 1.041 56 V CB 1.785 33.621 31.823 0.021 0.000 1.071 56 V HN 0.700 nan 8.190 nan 0.000 0.441 57 R N 1.516 121.953 120.500 -0.105 0.000 2.295 57 R HA 0.495 4.836 4.340 0.003 0.000 0.324 57 R C -0.405 175.869 176.300 -0.043 0.000 0.968 57 R CA -0.290 55.699 56.100 -0.186 0.000 0.837 57 R CB 1.409 31.266 30.300 -0.738 0.000 1.133 57 R HN 0.877 nan 8.270 nan 0.000 0.450 58 Q N 3.449 123.273 119.800 0.041 0.000 2.296 58 Q HA 0.220 4.562 4.340 0.003 0.000 0.257 58 Q C -1.246 174.749 176.000 -0.008 0.000 0.942 58 Q CA -0.410 55.427 55.803 0.057 0.000 0.939 58 Q CB 0.720 29.502 28.738 0.073 0.000 1.198 58 Q HN 0.571 nan 8.270 nan 0.000 0.429 59 Y N 2.300 122.672 120.300 0.120 0.000 2.364 59 Y HA 0.319 4.871 4.550 0.003 0.000 0.340 59 Y C -0.237 175.708 175.900 0.076 0.000 0.975 59 Y CA -0.769 57.401 58.100 0.118 0.000 1.089 59 Y CB 1.664 40.180 38.460 0.093 0.000 1.192 59 Y HN 0.590 nan 8.280 nan 0.000 0.454 60 D N 2.043 122.566 120.400 0.205 0.000 2.268 60 D HA 0.205 4.847 4.640 0.003 0.000 0.249 60 D C -0.543 175.829 176.300 0.119 0.000 1.008 60 D CA -0.526 53.551 54.000 0.128 0.000 0.939 60 D CB 1.424 42.274 40.800 0.084 0.000 1.170 60 D HN 0.561 nan 8.370 nan 0.000 0.468 61 Q N -0.015 119.834 119.800 0.083 0.000 2.443 61 Q HA -0.164 4.178 4.340 0.003 0.000 0.337 61 Q C -0.716 175.318 176.000 0.056 0.000 1.401 61 Q CA 0.421 56.261 55.803 0.061 0.000 0.943 61 Q CB -0.738 28.031 28.738 0.052 0.000 1.177 61 Q HN 0.323 nan 8.270 nan 0.000 0.394 62 I N 0.961 121.562 120.570 0.052 0.000 2.392 62 I HA 0.341 4.513 4.170 0.003 0.000 0.295 62 I C 0.190 176.318 176.117 0.019 0.000 0.985 62 I CA -0.905 60.411 61.300 0.027 0.000 1.221 62 I CB 1.240 39.249 38.000 0.015 0.000 1.366 62 I HN 0.219 nan 8.210 nan 0.000 0.467 63 L N 7.829 129.058 121.223 0.009 0.000 2.289 63 L HA 0.646 4.988 4.340 0.003 0.000 0.285 63 L C -0.653 176.220 176.870 0.004 0.000 1.049 63 L CA -0.029 54.817 54.840 0.010 0.000 0.804 63 L CB 1.121 43.185 42.059 0.009 0.000 1.195 63 L HN 0.572 nan 8.230 nan 0.000 0.428 64 I N 3.624 124.200 120.570 0.010 0.000 2.722 64 I HA 0.410 4.582 4.170 0.003 0.000 0.295 64 I C -1.435 174.694 176.117 0.020 0.000 1.161 64 I CA -0.455 60.850 61.300 0.008 0.000 1.032 64 I CB 1.917 39.919 38.000 0.003 0.000 1.244 64 I HN 0.794 nan 8.210 nan 0.000 0.421 65 E N 7.576 127.789 120.200 0.022 0.000 2.133 65 E HA 0.457 4.808 4.350 0.003 0.000 0.274 65 E C -1.604 175.021 176.600 0.042 0.000 0.930 65 E CA -0.697 55.727 56.400 0.039 0.000 0.770 65 E CB 1.349 31.067 29.700 0.030 0.000 1.104 65 E HN 0.582 nan 8.360 nan 0.000 0.403 66 I N 4.644 125.250 120.570 0.060 0.000 2.405 66 I HA 0.180 4.352 4.170 0.003 0.000 0.280 66 I C -0.359 175.813 176.117 0.093 0.000 1.027 66 I CA -0.426 60.897 61.300 0.038 0.000 1.161 66 I CB 1.089 39.083 38.000 -0.009 0.000 1.300 66 I HN 0.685 nan 8.210 nan 0.000 0.463 67 C N 5.485 124.839 119.300 0.089 0.000 3.896 67 C HA -0.108 4.354 4.460 0.003 0.000 0.300 67 C C 1.717 176.839 174.990 0.219 0.000 1.322 67 C CA 0.519 59.615 59.018 0.129 0.000 2.130 67 C CB -2.518 25.293 27.740 0.118 0.000 1.363 67 C HN 1.325 nan 8.230 nan 0.000 0.642 68 G N -0.577 108.294 108.800 0.118 0.000 2.284 68 G HA2 -0.282 3.680 3.960 0.003 0.000 0.261 68 G HA3 -0.282 3.680 3.960 0.003 0.000 0.261 68 G C -0.255 174.658 174.900 0.021 0.000 0.997 68 G CA 0.927 46.051 45.100 0.040 0.000 0.621 68 G HN 0.976 nan 8.290 nan 0.000 0.534 69 H N 1.168 120.239 119.070 0.001 0.000 2.562 69 H HA 0.596 5.154 4.556 0.003 0.000 0.314 69 H C 0.570 175.899 175.328 0.001 0.000 1.079 69 H CA -0.234 55.815 56.048 0.002 0.000 1.349 69 H CB 0.916 30.680 29.762 0.002 0.000 1.432 69 H HN 0.259 nan 8.280 nan 0.000 0.479 70 K N 1.815 122.279 120.400 0.107 0.000 2.270 70 K HA 0.667 4.989 4.320 0.003 0.000 0.276 70 K C -0.440 176.201 176.600 0.067 0.000 1.023 70 K CA -0.476 55.849 56.287 0.064 0.000 0.955 70 K CB 1.042 33.563 32.500 0.035 0.000 0.975 70 K HN 0.721 nan 8.250 nan 0.000 0.471 71 A N 2.832 125.679 122.820 0.046 0.000 2.574 71 A HA 0.644 4.966 4.320 0.003 0.000 0.297 71 A C -1.578 176.022 177.584 0.026 0.000 1.062 71 A CA -0.768 51.290 52.037 0.035 0.000 0.686 71 A CB 1.109 20.126 19.000 0.027 0.000 1.285 71 A HN 0.775 nan 8.150 nan 0.000 0.403 72 I N 0.742 121.327 120.570 0.025 0.000 2.647 72 I HA 0.882 5.054 4.170 0.003 0.000 0.295 72 I C -0.023 176.110 176.117 0.027 0.000 1.078 72 I CA 0.298 61.612 61.300 0.025 0.000 1.048 72 I CB 2.215 40.230 38.000 0.025 0.000 1.239 72 I HN 1.382 nan 8.210 nan 0.000 0.421 73 G N 3.369 112.189 108.800 0.032 0.000 2.340 73 G HA2 0.271 4.233 3.960 0.003 0.000 0.299 73 G HA3 0.271 4.233 3.960 0.003 0.000 0.299 73 G C -1.297 173.634 174.900 0.051 0.000 1.291 73 G CA -0.672 44.451 45.100 0.037 0.000 0.841 73 G HN 0.549 nan 8.290 nan 0.000 0.500 74 T N 0.147 114.735 114.554 0.057 0.000 2.916 74 T HA 0.469 4.820 4.350 0.003 0.000 0.303 74 T C -0.101 174.646 174.700 0.078 0.000 1.025 74 T CA 0.201 62.348 62.100 0.078 0.000 1.142 74 T CB 1.155 70.064 68.868 0.067 0.000 0.947 74 T HN 0.619 nan 8.240 nan 0.000 0.544 75 V N 4.824 124.805 119.914 0.112 0.000 2.638 75 V HA 0.449 4.571 4.120 0.003 0.000 0.306 75 V C -0.308 175.873 176.094 0.145 0.000 1.052 75 V CA -0.865 61.494 62.300 0.098 0.000 0.885 75 V CB 1.783 33.647 31.823 0.069 0.000 0.999 75 V HN 0.695 nan 8.190 nan 0.000 0.424 76 L N 4.865 126.149 121.223 0.101 0.000 2.322 76 L HA 0.728 5.070 4.340 0.003 0.000 0.279 76 L C -0.666 176.255 176.870 0.085 0.000 1.036 76 L CA -0.847 54.054 54.840 0.102 0.000 0.807 76 L CB 1.942 44.037 42.059 0.060 0.000 1.226 76 L HN 0.316 nan 8.230 nan 0.000 0.433 77 V N 1.685 121.656 119.914 0.096 0.000 2.540 77 V HA 0.948 5.070 4.120 0.003 0.000 0.302 77 V C 0.300 176.389 176.094 -0.008 0.000 1.035 77 V CA -0.166 62.163 62.300 0.049 0.000 0.873 77 V CB 1.454 33.335 31.823 0.097 0.000 0.992 77 V HN 1.008 nan 8.190 nan 0.000 0.428 78 G N 4.945 113.733 108.800 -0.019 0.000 2.321 78 G HA2 0.385 4.347 3.960 0.003 0.000 0.296 78 G HA3 0.385 4.347 3.960 0.003 0.000 0.296 78 G C -3.103 171.782 174.900 -0.024 0.000 1.287 78 G CA -0.473 44.608 45.100 -0.032 0.000 0.846 78 G HN 0.410 nan 8.290 nan 0.000 0.508 79 P HA 0.177 nan 4.420 nan 0.000 0.231 79 P C 0.134 177.426 177.300 -0.013 0.000 1.756 79 P CA 0.456 63.547 63.100 -0.016 0.000 0.990 79 P CB -0.170 31.523 31.700 -0.012 0.000 1.973 80 T N 2.068 116.614 114.554 -0.014 0.000 2.882 80 T HA 0.291 4.643 4.350 0.003 0.000 0.287 80 T C -0.960 173.731 174.700 -0.015 0.000 0.992 80 T CA -2.049 60.041 62.100 -0.015 0.000 1.076 80 T CB 0.862 69.721 68.868 -0.015 0.000 0.961 80 T HN 0.091 nan 8.240 nan 0.000 0.490 81 P HA 0.178 nan 4.420 nan 0.000 0.223 81 P C 0.339 177.631 177.300 -0.013 0.000 1.151 81 P CA 0.585 63.677 63.100 -0.013 0.000 0.787 81 P CB 0.426 32.118 31.700 -0.013 0.000 0.788 82 I N -1.070 119.492 120.570 -0.014 0.000 2.918 82 I HA 0.309 4.481 4.170 0.003 0.000 0.301 82 I C -1.342 174.767 176.117 -0.013 0.000 1.312 82 I CA -1.141 60.151 61.300 -0.013 0.000 1.007 82 I CB 2.351 40.343 38.000 -0.012 0.000 1.281 82 I HN -0.343 nan 8.210 nan 0.000 0.440 83 N N 6.445 125.138 118.700 -0.013 0.000 2.497 83 N HA 0.428 5.170 4.740 0.003 0.000 0.268 83 N C -1.030 174.473 175.510 -0.012 0.000 1.171 83 N CA 0.310 53.353 53.050 -0.012 0.000 0.948 83 N CB 1.194 39.673 38.487 -0.012 0.000 1.069 83 N HN 0.405 nan 8.380 nan 0.000 0.460 84 I N 3.008 123.571 120.570 -0.012 0.000 2.466 84 I HA 0.287 4.459 4.170 0.003 0.000 0.289 84 I C -0.412 175.699 176.117 -0.010 0.000 1.026 84 I CA -0.709 60.583 61.300 -0.013 0.000 1.078 84 I CB 1.828 39.818 38.000 -0.016 0.000 1.249 84 I HN 0.169 nan 8.210 nan 0.000 0.429 85 I N 5.513 126.076 120.570 -0.012 0.000 2.312 85 I HA 0.377 4.549 4.170 0.003 0.000 0.290 85 I C 0.809 176.919 176.117 -0.013 0.000 1.008 85 I CA 0.006 61.299 61.300 -0.011 0.000 1.226 85 I CB 0.657 38.648 38.000 -0.015 0.000 1.371 85 I HN 0.604 nan 8.210 nan 0.000 0.468 86 G N 5.714 114.509 108.800 -0.008 0.000 2.557 86 G HA2 0.374 4.336 3.960 0.003 0.000 0.302 86 G HA3 0.374 4.336 3.960 0.003 0.000 0.302 86 G C 0.893 175.788 174.900 -0.008 0.000 1.311 86 G CA -0.499 44.595 45.100 -0.009 0.000 1.030 86 G HN 0.559 nan 8.290 nan 0.000 0.509 87 R N 0.111 120.606 120.500 -0.007 0.000 2.127 87 R HA -0.140 4.201 4.340 0.003 0.000 0.238 87 R C 2.443 178.742 176.300 -0.002 0.000 1.134 87 R CA 1.477 57.573 56.100 -0.006 0.000 0.975 87 R CB -0.188 30.110 30.300 -0.004 0.000 0.865 87 R HN 0.718 nan 8.270 nan 0.000 0.447 88 N N 1.135 119.836 118.700 0.003 0.000 2.205 88 N HA -0.197 4.545 4.740 0.003 0.000 0.186 88 N C 1.450 176.964 175.510 0.006 0.000 1.015 88 N CA 1.497 54.552 53.050 0.008 0.000 0.862 88 N CB -0.174 38.321 38.487 0.014 0.000 0.986 88 N HN 0.306 nan 8.380 nan 0.000 0.429 89 L N -0.434 120.790 121.223 0.002 0.000 2.575 89 L HA 0.257 4.599 4.340 0.003 0.000 0.228 89 L C 2.323 179.184 176.870 -0.014 0.000 1.075 89 L CA -0.094 54.745 54.840 -0.001 0.000 0.867 89 L CB 0.021 42.081 42.059 0.000 0.000 1.097 89 L HN -0.024 nan 8.230 nan 0.000 0.485 90 L N 0.265 121.477 121.223 -0.019 0.000 2.093 90 L HA -0.161 4.181 4.340 0.003 0.000 0.208 90 L C 2.816 179.669 176.870 -0.030 0.000 1.085 90 L CA 1.947 56.768 54.840 -0.032 0.000 0.755 90 L CB -0.796 41.247 42.059 -0.027 0.000 0.904 90 L HN 0.438 nan 8.230 nan 0.000 0.435 91 T N -3.818 110.727 114.554 -0.016 0.000 2.788 91 T HA -0.201 4.151 4.350 0.003 0.000 0.268 91 T C 1.848 176.543 174.700 -0.008 0.000 1.044 91 T CA 0.704 62.798 62.100 -0.010 0.000 1.139 91 T CB -0.238 68.628 68.868 -0.003 0.000 0.867 91 T HN 0.182 nan 8.240 nan 0.000 0.454 92 Q N 1.497 121.295 119.800 -0.005 0.000 2.226 92 Q HA 0.040 4.382 4.340 0.003 0.000 0.204 92 Q C 2.352 178.354 176.000 0.004 0.000 0.975 92 Q CA 1.205 57.012 55.803 0.005 0.000 0.866 92 Q CB -0.561 28.184 28.738 0.012 0.000 0.915 92 Q HN 0.921 nan 8.270 nan 0.000 0.440 93 I N -4.729 115.822 120.570 -0.032 0.000 3.875 93 I HA 0.387 4.559 4.170 0.003 0.000 0.329 93 I C 0.819 176.888 176.117 -0.079 0.000 1.295 93 I CA 0.547 61.800 61.300 -0.079 0.000 1.129 93 I CB 0.016 37.856 38.000 -0.266 0.000 1.008 93 I HN 0.117 nan 8.210 nan 0.000 0.413 94 G N 1.478 110.256 108.800 -0.037 0.000 2.137 94 G HA2 -0.292 3.670 3.960 0.003 0.000 0.237 94 G HA3 -0.292 3.670 3.960 0.003 0.000 0.237 94 G C 0.230 175.107 174.900 -0.037 0.000 1.002 94 G CA 0.021 45.108 45.100 -0.023 0.000 0.702 94 G HN 0.584 nan 8.290 nan 0.000 0.515 95 C N 2.328 121.597 119.300 -0.052 0.000 2.585 95 C HA 0.761 5.223 4.460 0.003 0.000 0.406 95 C C 1.239 176.215 174.990 -0.024 0.000 1.312 95 C CA 0.869 59.859 59.018 -0.047 0.000 1.924 95 C CB -0.572 27.132 27.740 -0.059 0.000 2.578 95 C HN 1.074 nan 8.230 nan 0.000 0.580 96 T N 4.429 118.974 114.554 -0.015 0.000 2.916 96 T HA 0.645 4.997 4.350 0.003 0.000 0.292 96 T C -0.974 173.731 174.700 0.007 0.000 1.064 96 T CA -0.894 61.204 62.100 -0.003 0.000 1.011 96 T CB 1.377 70.243 68.868 -0.005 0.000 1.152 96 T HN 0.515 nan 8.240 nan 0.000 0.510 97 L N 2.042 123.282 121.223 0.028 0.000 2.296 97 L HA 0.671 5.013 4.340 0.003 0.000 0.286 97 L C -1.080 175.850 176.870 0.100 0.000 1.023 97 L CA -0.327 54.552 54.840 0.065 0.000 0.812 97 L CB 0.931 43.037 42.059 0.078 0.000 1.223 97 L HN 0.847 nan 8.230 nan 0.000 0.421 98 N N 4.405 123.176 118.700 0.119 0.000 2.229 98 N HA 0.830 5.572 4.740 0.003 0.000 0.298 98 N C -1.298 174.341 175.510 0.216 0.000 1.114 98 N CA -0.410 52.691 53.050 0.085 0.000 0.776 98 N CB 1.951 40.443 38.487 0.007 0.000 1.501 98 N HN 0.412 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.929 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574