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 1xl5_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.993 120.808 119.800 0.025 0.000 2.325 2 Q HA 0.689 5.038 4.340 0.015 0.000 0.270 2 Q C -1.274 174.745 176.000 0.032 0.000 1.020 2 Q CA -0.673 55.145 55.803 0.026 0.000 0.785 2 Q CB 1.233 29.992 28.738 0.034 0.000 1.259 2 Q HN 0.429 nan 8.270 nan 0.000 0.452 3 I N 4.006 124.590 120.570 0.024 0.000 2.410 3 I HA 0.283 4.462 4.170 0.015 0.000 0.286 3 I C 0.392 176.524 176.117 0.025 0.000 1.009 3 I CA -0.771 60.545 61.300 0.027 0.000 1.111 3 I CB 1.889 39.894 38.000 0.009 0.000 1.262 3 I HN 0.701 nan 8.210 nan 0.000 0.443 4 T N 3.477 118.065 114.554 0.058 0.000 2.788 4 T HA 0.491 4.850 4.350 0.015 0.000 0.280 4 T C 0.444 175.125 174.700 -0.032 0.000 0.984 4 T CA -0.559 61.566 62.100 0.043 0.000 0.972 4 T CB 1.403 70.404 68.868 0.223 0.000 1.039 4 T HN 0.489 nan 8.240 nan 0.000 0.530 5 L N -0.386 120.702 121.223 -0.225 0.000 3.066 5 L HA 0.333 4.682 4.340 0.015 0.000 0.265 5 L C 0.921 177.627 176.870 -0.273 0.000 1.232 5 L CA -0.559 54.139 54.840 -0.236 0.000 1.031 5 L CB -0.164 41.732 42.059 -0.272 0.000 1.379 5 L HN 0.759 nan 8.230 nan 0.000 0.563 6 W N 1.132 122.426 121.300 -0.011 0.000 2.465 6 W HA -0.058 4.611 4.660 0.015 0.000 0.268 6 W C 1.397 177.909 176.519 -0.011 0.000 1.242 6 W CA 0.159 57.497 57.345 -0.012 0.000 1.248 6 W CB 0.048 29.503 29.460 -0.009 0.000 1.118 6 W HN 0.285 nan 8.180 nan 0.000 0.587 7 Q N -0.508 119.389 119.800 0.163 0.000 2.528 7 Q HA 0.473 4.822 4.340 0.015 0.000 0.289 7 Q C -0.264 175.756 176.000 0.035 0.000 1.091 7 Q CA -1.154 54.702 55.803 0.088 0.000 0.797 7 Q CB 1.003 29.794 28.738 0.088 0.000 1.466 7 Q HN -0.084 nan 8.270 nan 0.000 0.436 8 R N 1.438 121.949 120.500 0.019 0.000 2.538 8 R HA 0.095 4.444 4.340 0.015 0.000 0.282 8 R C -1.872 174.430 176.300 0.002 0.000 1.009 8 R CA -0.941 55.159 56.100 0.000 0.000 1.063 8 R CB 0.038 30.337 30.300 -0.001 0.000 0.945 8 R HN 0.473 nan 8.270 nan 0.000 0.414 9 P HA 0.072 nan 4.420 nan 0.000 0.237 9 P C -0.706 176.591 177.300 -0.007 0.000 1.788 9 P CA 0.155 63.251 63.100 -0.006 0.000 1.061 9 P CB 0.062 31.751 31.700 -0.018 0.000 1.967 10 L N 3.075 124.298 121.223 -0.000 0.000 2.292 10 L HA 0.452 4.802 4.340 0.015 0.000 0.284 10 L C 0.915 177.786 176.870 0.002 0.000 1.065 10 L CA -0.693 54.146 54.840 -0.001 0.000 0.806 10 L CB 1.439 43.499 42.059 0.001 0.000 1.175 10 L HN 0.123 nan 8.230 nan 0.000 0.431 11 V N -0.592 119.322 119.914 -0.001 0.000 3.141 11 V HA 0.626 4.755 4.120 0.015 0.000 0.312 11 V C -0.150 175.946 176.094 0.003 0.000 1.157 11 V CA -0.662 61.640 62.300 0.002 0.000 1.041 11 V CB 2.005 33.827 31.823 -0.001 0.000 1.071 11 V HN 0.605 nan 8.190 nan 0.000 0.441 12 T N 3.810 118.368 114.554 0.007 0.000 2.806 12 T HA 0.682 5.041 4.350 0.015 0.000 0.290 12 T C 0.007 174.712 174.700 0.009 0.000 0.966 12 T CA 0.064 62.168 62.100 0.007 0.000 1.060 12 T CB 0.525 69.399 68.868 0.009 0.000 0.927 12 T HN 0.925 nan 8.240 nan 0.000 0.485 13 I N -0.068 120.505 120.570 0.004 0.000 2.910 13 I HA 0.808 4.987 4.170 0.015 0.000 0.310 13 I C -0.553 175.565 176.117 0.002 0.000 1.043 13 I CA -1.281 60.022 61.300 0.005 0.000 1.053 13 I CB 2.037 40.036 38.000 -0.001 0.000 1.242 13 I HN 0.379 nan 8.210 nan 0.000 0.452 14 K N 4.524 124.926 120.400 0.003 0.000 2.471 14 K HA 0.706 5.035 4.320 0.015 0.000 0.252 14 K C -1.890 174.706 176.600 -0.007 0.000 0.938 14 K CA -0.660 55.626 56.287 -0.002 0.000 0.796 14 K CB 2.216 34.717 32.500 0.002 0.000 1.161 14 K HN 0.842 nan 8.250 nan 0.000 0.425 15 I N 2.637 123.197 120.570 -0.017 0.000 2.692 15 I HA 0.385 4.564 4.170 0.015 0.000 0.293 15 I C 0.271 176.368 176.117 -0.034 0.000 1.200 15 I CA 0.052 61.336 61.300 -0.026 0.000 1.036 15 I CB 1.902 39.882 38.000 -0.034 0.000 1.258 15 I HN 0.874 nan 8.210 nan 0.000 0.421 16 G N 4.537 113.316 108.800 -0.035 0.000 2.225 16 G HA2 -0.124 3.845 3.960 0.015 0.000 0.267 16 G HA3 -0.124 3.845 3.960 0.015 0.000 0.267 16 G C 1.063 175.948 174.900 -0.025 0.000 1.024 16 G CA 0.598 45.676 45.100 -0.036 0.000 0.784 16 G HN 2.146 nan 8.290 nan 0.000 0.507 17 G N -2.424 106.365 108.800 -0.018 0.000 2.179 17 G HA2 -0.218 3.751 3.960 0.015 0.000 0.260 17 G HA3 -0.218 3.751 3.960 0.015 0.000 0.260 17 G C 0.205 175.097 174.900 -0.013 0.000 0.977 17 G CA 1.153 46.245 45.100 -0.013 0.000 0.641 17 G HN 1.179 nan 8.290 nan 0.000 0.533 18 Q N -0.290 119.500 119.800 -0.017 0.000 2.342 18 Q HA 0.657 5.006 4.340 0.015 0.000 0.267 18 Q C 0.328 176.320 176.000 -0.014 0.000 1.038 18 Q CA -0.648 55.145 55.803 -0.016 0.000 0.832 18 Q CB 1.925 30.651 28.738 -0.022 0.000 1.323 18 Q HN 0.390 nan 8.270 nan 0.000 0.448 19 L N 1.824 123.041 121.223 -0.010 0.000 2.326 19 L HA 0.477 4.826 4.340 0.015 0.000 0.278 19 L C 0.204 177.068 176.870 -0.010 0.000 1.092 19 L CA -0.137 54.699 54.840 -0.008 0.000 0.810 19 L CB 0.548 42.605 42.059 -0.004 0.000 1.153 19 L HN 0.337 nan 8.230 nan 0.000 0.439 20 K N 1.958 122.352 120.400 -0.010 0.000 2.512 20 K HA 0.371 4.700 4.320 0.015 0.000 0.263 20 K C -1.178 175.417 176.600 -0.008 0.000 0.966 20 K CA -0.862 55.418 56.287 -0.011 0.000 0.851 20 K CB 2.859 35.349 32.500 -0.017 0.000 1.395 20 K HN 0.486 nan 8.250 nan 0.000 0.440 21 E N 1.182 121.377 120.200 -0.008 0.000 2.249 21 E HA 0.577 4.936 4.350 0.015 0.000 0.280 21 E C -1.480 175.115 176.600 -0.009 0.000 1.016 21 E CA -0.570 55.826 56.400 -0.006 0.000 0.830 21 E CB 1.265 30.962 29.700 -0.005 0.000 1.081 21 E HN 0.621 nan 8.360 nan 0.000 0.395 22 A N 3.858 126.673 122.820 -0.008 0.000 2.587 22 A HA 0.486 4.815 4.320 0.015 0.000 0.293 22 A C -1.809 175.768 177.584 -0.011 0.000 1.087 22 A CA -0.806 51.224 52.037 -0.011 0.000 0.692 22 A CB 1.377 20.370 19.000 -0.012 0.000 1.291 22 A HN 0.570 nan 8.150 nan 0.000 0.407 23 L N 1.572 122.786 121.223 -0.014 0.000 2.265 23 L HA 0.500 4.849 4.340 0.015 0.000 0.288 23 L C -0.570 176.289 176.870 -0.019 0.000 1.058 23 L CA -0.249 54.581 54.840 -0.016 0.000 0.809 23 L CB 0.550 42.598 42.059 -0.018 0.000 1.179 23 L HN 0.575 nan 8.230 nan 0.000 0.429 24 L N 5.039 126.249 121.223 -0.020 0.000 2.456 24 L HA 0.233 4.583 4.340 0.015 0.000 0.277 24 L C -0.345 176.509 176.870 -0.026 0.000 1.124 24 L CA 0.039 54.864 54.840 -0.024 0.000 0.880 24 L CB 0.195 42.238 42.059 -0.027 0.000 1.192 24 L HN 0.583 nan 8.230 nan 0.000 0.463 25 D N 2.078 122.463 120.400 -0.025 0.000 2.420 25 D HA 0.105 4.754 4.640 0.015 0.000 0.255 25 D C 1.132 177.418 176.300 -0.024 0.000 1.185 25 D CA -0.397 53.587 54.000 -0.027 0.000 0.904 25 D CB 1.424 42.208 40.800 -0.027 0.000 1.102 25 D HN 0.571 nan 8.370 nan 0.000 0.534 26 T N -0.353 114.187 114.554 -0.025 0.000 3.072 26 T HA 0.041 4.400 4.350 0.015 0.000 0.266 26 T C 1.718 176.407 174.700 -0.019 0.000 1.127 26 T CA 0.578 62.667 62.100 -0.019 0.000 1.107 26 T CB 0.086 68.944 68.868 -0.015 0.000 0.910 26 T HN 0.290 nan 8.240 nan 0.000 0.513 27 G N 0.654 109.439 108.800 -0.025 0.000 2.920 27 G HA2 0.470 4.439 3.960 0.015 0.000 0.208 27 G HA3 0.470 4.439 3.960 0.015 0.000 0.208 27 G C 0.424 175.308 174.900 -0.028 0.000 1.159 27 G CA 0.054 45.138 45.100 -0.028 0.000 0.784 27 G HN 0.824 nan 8.290 nan 0.000 0.535 28 A N 0.256 123.061 122.820 -0.024 0.000 2.303 28 A HA 0.558 4.887 4.320 0.015 0.000 0.320 28 A C 0.503 178.079 177.584 -0.012 0.000 1.192 28 A CA -0.512 51.512 52.037 -0.022 0.000 0.821 28 A CB 1.086 20.072 19.000 -0.023 0.000 1.188 28 A HN 0.008 nan 8.150 nan 0.000 0.492 29 D N 0.846 121.241 120.400 -0.008 0.000 2.144 29 D HA -0.025 4.624 4.640 0.015 0.000 0.200 29 D C 0.043 176.347 176.300 0.007 0.000 0.978 29 D CA 1.612 55.613 54.000 0.002 0.000 0.833 29 D CB 0.304 41.109 40.800 0.009 0.000 0.961 29 D HN 0.638 nan 8.370 nan 0.000 0.470 30 D N -0.985 119.419 120.400 0.006 0.000 2.531 30 D HA 0.254 4.903 4.640 0.015 0.000 0.244 30 D C -0.498 175.806 176.300 0.008 0.000 1.090 30 D CA -0.396 53.612 54.000 0.013 0.000 0.989 30 D CB 1.650 42.463 40.800 0.023 0.000 1.433 30 D HN -0.278 nan 8.370 nan 0.000 0.492 31 T N 0.547 115.109 114.554 0.014 0.000 2.767 31 T HA 0.429 4.788 4.350 0.015 0.000 0.288 31 T C -0.488 174.220 174.700 0.013 0.000 0.963 31 T CA -0.426 61.679 62.100 0.010 0.000 1.019 31 T CB 1.011 69.886 68.868 0.013 0.000 0.923 31 T HN 0.109 nan 8.240 nan 0.000 0.468 32 V N 6.253 126.169 119.914 0.002 0.000 2.623 32 V HA 0.641 4.770 4.120 0.015 0.000 0.304 32 V C -1.333 174.755 176.094 -0.009 0.000 1.054 32 V CA -0.782 61.518 62.300 0.001 0.000 0.882 32 V CB 1.290 33.111 31.823 -0.003 0.000 1.002 32 V HN 0.767 nan 8.190 nan 0.000 0.424 33 L N 4.485 125.700 121.223 -0.013 0.000 2.333 33 L HA 0.642 4.991 4.340 0.015 0.000 0.269 33 L C 0.225 177.076 176.870 -0.031 0.000 1.010 33 L CA -0.913 53.913 54.840 -0.025 0.000 0.818 33 L CB 2.055 44.094 42.059 -0.034 0.000 1.306 33 L HN 0.582 nan 8.230 nan 0.000 0.430 34 E N 0.655 120.835 120.200 -0.033 0.000 2.436 34 E HA -0.044 4.315 4.350 0.015 0.000 0.262 34 E C -0.356 176.217 176.600 -0.046 0.000 1.063 34 E CA -0.075 56.304 56.400 -0.035 0.000 0.944 34 E CB 0.452 30.134 29.700 -0.031 0.000 0.950 34 E HN 0.348 nan 8.360 nan 0.000 0.444 35 E N 2.805 122.976 120.200 -0.047 0.000 2.708 35 E HA -0.073 4.286 4.350 0.015 0.000 0.260 35 E C -0.665 175.897 176.600 -0.063 0.000 0.937 35 E CA 0.988 57.353 56.400 -0.058 0.000 0.953 35 E CB 0.074 29.745 29.700 -0.049 0.000 0.915 35 E HN 0.451 nan 8.360 nan 0.000 0.487 36 M N 1.163 120.713 119.600 -0.083 0.000 2.790 36 M HA 0.416 4.905 4.480 0.015 0.000 0.272 36 M C -1.296 174.928 176.300 -0.126 0.000 1.168 36 M CA -0.799 54.445 55.300 -0.094 0.000 0.829 36 M CB 1.516 34.056 32.600 -0.100 0.000 1.675 36 M HN 0.133 nan 8.290 nan 0.000 0.505 37 S N 1.827 117.457 115.700 -0.117 0.000 2.499 37 S HA 0.785 5.264 4.470 0.015 0.000 0.279 37 S C -0.705 173.770 174.600 -0.208 0.000 1.219 37 S CA -0.664 57.460 58.200 -0.127 0.000 1.062 37 S CB 0.554 63.715 63.200 -0.065 0.000 0.978 37 S HN 0.488 nan 8.310 nan 0.000 0.489 38 L N 4.072 125.096 121.223 -0.331 0.000 2.371 38 L HA 0.606 4.955 4.340 0.015 0.000 0.262 38 L C -2.087 174.673 176.870 -0.184 0.000 1.006 38 L CA -2.142 52.449 54.840 -0.416 0.000 0.818 38 L CB 2.142 43.632 42.059 -0.949 0.000 1.354 38 L HN 0.429 nan 8.230 nan 0.000 0.415 39 P HA 0.475 nan 4.420 nan 0.000 0.276 39 P C -0.088 177.336 177.300 0.207 0.000 1.244 39 P CA 0.168 63.312 63.100 0.073 0.000 0.801 39 P CB 1.494 33.221 31.700 0.044 0.000 1.006 40 G N 0.829 109.747 108.800 0.197 0.000 2.627 40 G HA2 -0.133 3.837 3.960 0.015 0.000 0.214 40 G HA3 -0.133 3.837 3.960 0.015 0.000 0.214 40 G C -0.823 174.222 174.900 0.242 0.000 1.331 40 G CA -0.789 44.431 45.100 0.200 0.000 0.891 40 G HN 0.734 nan 8.290 nan 0.000 0.539 41 R N -0.187 120.400 120.500 0.145 0.000 2.532 41 R HA 0.612 4.962 4.340 0.015 0.000 0.272 41 R C 0.324 176.634 176.300 0.017 0.000 1.032 41 R CA -0.149 55.982 56.100 0.052 0.000 1.089 41 R CB 0.948 31.216 30.300 -0.054 0.000 1.098 41 R HN 0.724 nan 8.270 nan 0.000 0.526 42 W N 0.800 121.935 121.300 -0.276 0.000 2.820 42 W HA 0.578 5.242 4.660 0.007 0.000 0.350 42 W C -1.152 175.215 176.519 -0.254 0.000 1.116 42 W CA -0.960 56.093 57.345 -0.487 0.000 1.146 42 W CB 0.713 29.606 29.460 -0.944 0.000 1.433 42 W HN 0.225 nan 8.180 nan 0.000 0.561 43 K N 1.636 122.046 120.400 0.016 0.000 2.395 43 K HA 0.477 4.806 4.320 0.015 0.000 0.247 43 K C -2.578 174.140 176.600 0.196 0.000 0.973 43 K CA -1.781 54.480 56.287 -0.044 0.000 0.828 43 K CB 2.600 35.078 32.500 -0.036 0.000 1.272 43 K HN 0.117 nan 8.250 nan 0.000 0.439 44 P HA 0.277 nan 4.420 nan 0.000 0.278 44 P C -1.176 176.204 177.300 0.133 0.000 1.238 44 P CA -0.370 62.857 63.100 0.213 0.000 0.794 44 P CB 1.094 32.863 31.700 0.115 0.000 0.955 45 K N 2.012 122.496 120.400 0.139 0.000 2.546 45 K HA 0.536 4.865 4.320 0.015 0.000 0.264 45 K C -1.086 175.580 176.600 0.110 0.000 0.937 45 K CA -0.640 55.709 56.287 0.103 0.000 0.833 45 K CB 1.420 33.975 32.500 0.093 0.000 1.378 45 K HN 0.270 nan 8.250 nan 0.000 0.432 46 M N 5.387 125.061 119.600 0.123 0.000 2.294 46 M HA 0.449 4.938 4.480 0.015 0.000 0.335 46 M C -0.387 176.056 176.300 0.238 0.000 1.079 46 M CA -0.717 54.696 55.300 0.189 0.000 0.982 46 M CB 0.751 33.472 32.600 0.202 0.000 1.651 46 M HN 0.624 nan 8.290 nan 0.000 0.437 47 I N -0.475 120.212 120.570 0.195 0.000 2.608 47 I HA 0.936 5.115 4.170 0.015 0.000 0.295 47 I C 0.011 175.994 176.117 -0.224 0.000 1.049 47 I CA -0.883 60.455 61.300 0.064 0.000 1.063 47 I CB 2.273 40.274 38.000 0.002 0.000 1.248 47 I HN 0.655 nan 8.210 nan 0.000 0.424 48 G N 3.005 111.434 108.800 -0.619 0.000 2.368 48 G HA2 0.671 4.640 3.960 0.015 0.000 0.320 48 G HA3 0.671 4.640 3.960 0.015 0.000 0.320 48 G C -0.353 174.193 174.900 -0.590 0.000 1.158 48 G CA -0.469 43.816 45.100 -1.358 0.000 0.912 48 G HN 1.060 nan 8.290 nan 0.000 0.456 49 G N 0.771 109.302 108.800 -0.448 0.000 3.217 49 G HA2 0.418 4.387 3.960 0.015 0.000 0.213 49 G HA3 0.418 4.387 3.960 0.015 0.000 0.213 49 G C 0.726 175.518 174.900 -0.180 0.000 1.294 49 G CA -0.456 44.503 45.100 -0.236 0.000 0.987 49 G HN 0.521 nan 8.290 nan 0.000 0.584 50 I N 0.574 121.078 120.570 -0.111 0.000 2.361 50 I HA 0.073 4.253 4.170 0.015 0.000 0.251 50 I C 2.294 178.376 176.117 -0.058 0.000 1.133 50 I CA 2.144 63.400 61.300 -0.074 0.000 1.413 50 I CB -0.204 37.764 38.000 -0.052 0.000 1.073 50 I HN 0.429 nan 8.210 nan 0.000 0.424 51 G N -0.972 107.792 108.800 -0.060 0.000 3.020 51 G HA2 0.543 4.512 3.960 0.015 0.000 0.217 51 G HA3 0.543 4.512 3.960 0.015 0.000 0.217 51 G C 0.652 175.543 174.900 -0.016 0.000 1.144 51 G CA 0.422 45.504 45.100 -0.030 0.000 0.760 51 G HN 0.801 nan 8.290 nan 0.000 0.548 52 G N -0.974 107.789 108.800 -0.061 0.000 2.320 52 G HA2 0.265 4.234 3.960 0.015 0.000 0.274 52 G HA3 0.265 4.234 3.960 0.015 0.000 0.274 52 G C -1.526 173.302 174.900 -0.120 0.000 1.324 52 G CA -1.150 43.964 45.100 0.022 0.000 0.957 52 G HN 0.094 nan 8.290 nan 0.000 0.481 53 F N 0.677 120.630 119.950 0.003 0.000 2.458 53 F HA 0.781 5.314 4.527 0.011 0.000 0.330 53 F C 0.973 176.776 175.800 0.006 0.000 1.082 53 F CA -0.516 57.487 58.000 0.005 0.000 0.995 53 F CB 1.869 40.874 39.000 0.007 0.000 1.170 53 F HN 0.592 nan 8.300 nan 0.000 0.478 54 I N -0.774 119.880 120.570 0.140 0.000 2.892 54 I HA 0.587 4.767 4.170 0.015 0.000 0.306 54 I C -1.394 174.787 176.117 0.106 0.000 1.078 54 I CA -1.152 60.202 61.300 0.091 0.000 1.032 54 I CB 2.225 40.243 38.000 0.029 0.000 1.229 54 I HN 0.402 nan 8.210 nan 0.000 0.435 55 K N 3.622 124.068 120.400 0.077 0.000 2.183 55 K HA 0.667 4.996 4.320 0.015 0.000 0.274 55 K C -0.683 175.938 176.600 0.035 0.000 1.009 55 K CA -0.738 55.593 56.287 0.073 0.000 0.888 55 K CB 2.135 34.680 32.500 0.075 0.000 1.078 55 K HN 0.610 nan 8.250 nan 0.000 0.459 56 V N -0.489 119.448 119.914 0.038 0.000 3.102 56 V HA 0.563 4.692 4.120 0.015 0.000 0.312 56 V C -0.749 175.327 176.094 -0.029 0.000 1.135 56 V CA -1.390 60.904 62.300 -0.010 0.000 1.022 56 V CB 1.895 33.725 31.823 0.011 0.000 1.056 56 V HN 0.672 nan 8.190 nan 0.000 0.436 57 R N 1.585 121.993 120.500 -0.154 0.000 2.265 57 R HA 0.478 4.827 4.340 0.015 0.000 0.319 57 R C -0.666 175.615 176.300 -0.032 0.000 1.006 57 R CA -0.400 55.543 56.100 -0.263 0.000 0.880 57 R CB 1.653 31.456 30.300 -0.830 0.000 1.077 57 R HN 0.897 nan 8.270 nan 0.000 0.454 58 Q N 3.377 123.210 119.800 0.055 0.000 2.340 58 Q HA 0.222 4.571 4.340 0.015 0.000 0.259 58 Q C -1.495 174.485 176.000 -0.033 0.000 0.964 58 Q CA -0.508 55.333 55.803 0.064 0.000 0.900 58 Q CB 0.744 29.532 28.738 0.084 0.000 1.228 58 Q HN 0.492 nan 8.270 nan 0.000 0.449 59 Y N 2.236 122.604 120.300 0.114 0.000 2.341 59 Y HA 0.347 4.904 4.550 0.012 0.000 0.337 59 Y C -0.184 175.758 175.900 0.070 0.000 1.014 59 Y CA -0.789 57.374 58.100 0.106 0.000 1.111 59 Y CB 1.443 39.948 38.460 0.076 0.000 1.194 59 Y HN 0.569 nan 8.280 nan 0.000 0.462 60 D N 1.747 122.263 120.400 0.193 0.000 2.272 60 D HA 0.168 4.817 4.640 0.015 0.000 0.247 60 D C -0.333 176.032 176.300 0.109 0.000 0.990 60 D CA -0.528 53.545 54.000 0.121 0.000 0.931 60 D CB 1.468 42.316 40.800 0.080 0.000 1.195 60 D HN 0.583 nan 8.370 nan 0.000 0.477 61 Q N 0.186 120.033 119.800 0.077 0.000 2.439 61 Q HA -0.172 4.177 4.340 0.015 0.000 0.325 61 Q C -0.818 175.217 176.000 0.059 0.000 1.372 61 Q CA 0.315 56.154 55.803 0.059 0.000 0.909 61 Q CB -0.572 28.197 28.738 0.051 0.000 1.167 61 Q HN 0.349 nan 8.270 nan 0.000 0.418 62 I N 1.564 122.169 120.570 0.059 0.000 2.353 62 I HA 0.203 4.382 4.170 0.015 0.000 0.293 62 I C 0.478 176.610 176.117 0.024 0.000 0.992 62 I CA -0.617 60.707 61.300 0.040 0.000 1.268 62 I CB 1.124 39.145 38.000 0.036 0.000 1.387 62 I HN 0.140 nan 8.210 nan 0.000 0.478 63 L N 7.335 128.567 121.223 0.014 0.000 2.367 63 L HA 0.367 4.716 4.340 0.015 0.000 0.275 63 L C 0.026 176.899 176.870 0.006 0.000 1.129 63 L CA 0.596 55.443 54.840 0.012 0.000 0.839 63 L CB 0.374 42.438 42.059 0.008 0.000 1.133 63 L HN 0.441 nan 8.230 nan 0.000 0.453 64 I N 2.315 122.892 120.570 0.012 0.000 2.692 64 I HA 0.356 4.535 4.170 0.015 0.000 0.293 64 I C -1.073 175.056 176.117 0.020 0.000 1.200 64 I CA -0.378 60.928 61.300 0.009 0.000 1.036 64 I CB 1.749 39.752 38.000 0.006 0.000 1.258 64 I HN 0.624 nan 8.210 nan 0.000 0.421 65 E N 7.332 127.544 120.200 0.020 0.000 2.191 65 E HA 0.552 4.911 4.350 0.015 0.000 0.274 65 E C -1.308 175.315 176.600 0.038 0.000 0.948 65 E CA -0.781 55.641 56.400 0.036 0.000 0.802 65 E CB 2.772 32.491 29.700 0.032 0.000 1.137 65 E HN 0.415 nan 8.360 nan 0.000 0.397 66 I N 1.562 122.167 120.570 0.059 0.000 2.439 66 I HA 0.138 4.317 4.170 0.015 0.000 0.283 66 I C -0.366 175.791 176.117 0.067 0.000 1.023 66 I CA -0.662 60.661 61.300 0.039 0.000 1.100 66 I CB 1.299 39.304 38.000 0.008 0.000 1.238 66 I HN 0.703 nan 8.210 nan 0.000 0.445 67 C N 5.164 124.496 119.300 0.053 0.000 3.886 67 C HA -0.128 4.341 4.460 0.015 0.000 0.295 67 C C 1.721 176.793 174.990 0.137 0.000 1.411 67 C CA 0.578 59.641 59.018 0.076 0.000 2.059 67 C CB -2.706 25.075 27.740 0.067 0.000 1.329 67 C HN 1.376 nan 8.230 nan 0.000 0.670 68 G N -1.285 107.573 108.800 0.097 0.000 2.245 68 G HA2 -0.282 3.687 3.960 0.015 0.000 0.264 68 G HA3 -0.282 3.687 3.960 0.015 0.000 0.264 68 G C -0.198 174.746 174.900 0.074 0.000 0.985 68 G CA 0.741 45.883 45.100 0.070 0.000 0.625 68 G HN 0.872 nan 8.290 nan 0.000 0.536 69 H N 1.503 120.575 119.070 0.002 0.000 2.742 69 H HA 0.501 5.066 4.556 0.015 0.000 0.302 69 H C 0.693 176.023 175.328 0.003 0.000 1.069 69 H CA 0.152 56.202 56.048 0.003 0.000 1.446 69 H CB 0.678 30.442 29.762 0.004 0.000 1.462 69 H HN 0.275 nan 8.280 nan 0.000 0.499 70 K N 2.441 122.885 120.400 0.072 0.000 2.322 70 K HA 0.557 4.886 4.320 0.015 0.000 0.283 70 K C -0.333 176.302 176.600 0.058 0.000 1.042 70 K CA -0.340 55.976 56.287 0.049 0.000 0.958 70 K CB 1.009 33.519 32.500 0.017 0.000 0.984 70 K HN 0.631 nan 8.250 nan 0.000 0.473 71 A N 3.591 126.439 122.820 0.046 0.000 2.469 71 A HA 0.769 5.098 4.320 0.015 0.000 0.299 71 A C -0.975 176.627 177.584 0.030 0.000 1.098 71 A CA -0.872 51.190 52.037 0.040 0.000 0.737 71 A CB 1.027 20.050 19.000 0.039 0.000 1.312 71 A HN 0.682 nan 8.150 nan 0.000 0.414 72 I N 0.879 121.467 120.570 0.029 0.000 2.500 72 I HA 0.644 4.823 4.170 0.015 0.000 0.286 72 I C 0.349 176.485 176.117 0.032 0.000 1.063 72 I CA -0.187 61.130 61.300 0.028 0.000 1.062 72 I CB 1.984 40.000 38.000 0.026 0.000 1.223 72 I HN 0.981 nan 8.210 nan 0.000 0.435 73 G N 3.210 112.032 108.800 0.036 0.000 2.490 73 G HA2 0.360 4.329 3.960 0.015 0.000 0.308 73 G HA3 0.360 4.329 3.960 0.015 0.000 0.308 73 G C -1.290 173.642 174.900 0.054 0.000 1.286 73 G CA -0.462 44.663 45.100 0.041 0.000 0.825 73 G HN 0.286 nan 8.290 nan 0.000 0.479 74 T N 0.449 115.036 114.554 0.056 0.000 2.832 74 T HA 0.511 4.870 4.350 0.015 0.000 0.296 74 T C -0.239 174.507 174.700 0.076 0.000 0.968 74 T CA 0.060 62.205 62.100 0.076 0.000 1.107 74 T CB 1.214 70.122 68.868 0.066 0.000 0.916 74 T HN 0.523 nan 8.240 nan 0.000 0.517 75 V N 5.344 125.324 119.914 0.109 0.000 2.531 75 V HA 0.441 4.570 4.120 0.015 0.000 0.301 75 V C -0.149 176.033 176.094 0.148 0.000 1.034 75 V CA -0.908 61.448 62.300 0.093 0.000 0.865 75 V CB 1.598 33.452 31.823 0.052 0.000 0.995 75 V HN 0.715 nan 8.190 nan 0.000 0.424 76 L N 4.831 126.113 121.223 0.098 0.000 2.343 76 L HA 0.751 5.100 4.340 0.015 0.000 0.275 76 L C -0.627 176.285 176.870 0.070 0.000 1.056 76 L CA -0.835 54.066 54.840 0.101 0.000 0.804 76 L CB 1.742 43.837 42.059 0.059 0.000 1.203 76 L HN 0.319 nan 8.230 nan 0.000 0.440 77 V N 1.140 121.096 119.914 0.070 0.000 2.588 77 V HA 0.948 5.077 4.120 0.015 0.000 0.304 77 V C 0.243 176.314 176.094 -0.038 0.000 1.042 77 V CA -0.246 62.059 62.300 0.009 0.000 0.877 77 V CB 1.444 33.276 31.823 0.016 0.000 0.996 77 V HN 1.027 nan 8.190 nan 0.000 0.425 78 G N 4.833 113.608 108.800 -0.041 0.000 2.321 78 G HA2 0.442 4.411 3.960 0.015 0.000 0.296 78 G HA3 0.442 4.411 3.960 0.015 0.000 0.296 78 G C -3.221 171.659 174.900 -0.034 0.000 1.287 78 G CA -0.567 44.505 45.100 -0.047 0.000 0.846 78 G HN 0.406 nan 8.290 nan 0.000 0.508 79 P HA 0.209 nan 4.420 nan 0.000 0.226 79 P C 0.192 177.480 177.300 -0.021 0.000 1.783 79 P CA 0.292 63.378 63.100 -0.023 0.000 0.980 79 P CB -0.033 31.657 31.700 -0.017 0.000 1.967 80 T N 2.104 116.643 114.554 -0.024 0.000 2.889 80 T HA 0.293 4.652 4.350 0.015 0.000 0.291 80 T C -1.062 173.624 174.700 -0.023 0.000 0.995 80 T CA -1.871 60.214 62.100 -0.024 0.000 1.092 80 T CB 0.566 69.419 68.868 -0.024 0.000 0.954 80 T HN 0.048 nan 8.240 nan 0.000 0.506 81 P HA 0.122 nan 4.420 nan 0.000 0.221 81 P C 0.097 177.385 177.300 -0.020 0.000 1.150 81 P CA 0.465 63.553 63.100 -0.021 0.000 0.800 81 P CB 0.215 31.901 31.700 -0.022 0.000 0.787 82 V N -0.518 119.383 119.914 -0.021 0.000 3.147 82 V HA 0.285 4.415 4.120 0.015 0.000 0.299 82 V C -1.421 174.661 176.094 -0.020 0.000 1.302 82 V CA -1.125 61.164 62.300 -0.019 0.000 1.015 82 V CB 2.205 34.017 31.823 -0.018 0.000 1.086 82 V HN -0.183 nan 8.190 nan 0.000 0.437 83 N N 4.367 123.056 118.700 -0.019 0.000 2.447 83 N HA 0.323 5.072 4.740 0.015 0.000 0.263 83 N C -0.696 174.803 175.510 -0.017 0.000 1.226 83 N CA 0.580 53.619 53.050 -0.019 0.000 0.906 83 N CB 0.599 39.075 38.487 -0.018 0.000 1.060 83 N HN 0.558 nan 8.380 nan 0.000 0.468 84 I N 3.285 123.845 120.570 -0.017 0.000 2.418 84 I HA 0.259 4.438 4.170 0.015 0.000 0.287 84 I C -0.253 175.856 176.117 -0.013 0.000 1.008 84 I CA -0.770 60.520 61.300 -0.017 0.000 1.104 84 I CB 1.619 39.607 38.000 -0.020 0.000 1.264 84 I HN 0.167 nan 8.210 nan 0.000 0.438 85 I N 5.649 126.210 120.570 -0.014 0.000 2.312 85 I HA 0.374 4.554 4.170 0.015 0.000 0.291 85 I C 0.853 176.962 176.117 -0.013 0.000 1.031 85 I CA 0.073 61.366 61.300 -0.012 0.000 1.293 85 I CB 0.380 38.372 38.000 -0.014 0.000 1.403 85 I HN 0.604 nan 8.210 nan 0.000 0.484 86 G N 5.764 114.559 108.800 -0.008 0.000 2.613 86 G HA2 0.420 4.389 3.960 0.015 0.000 0.303 86 G HA3 0.420 4.389 3.960 0.015 0.000 0.303 86 G C 0.811 175.708 174.900 -0.005 0.000 1.312 86 G CA -0.565 44.530 45.100 -0.008 0.000 1.036 86 G HN 0.547 nan 8.290 nan 0.000 0.513 87 R N 0.109 120.607 120.500 -0.004 0.000 2.152 87 R HA -0.122 4.227 4.340 0.015 0.000 0.232 87 R C 2.421 178.722 176.300 0.002 0.000 1.117 87 R CA 1.363 57.462 56.100 -0.002 0.000 0.981 87 R CB -0.145 30.155 30.300 -0.000 0.000 0.870 87 R HN 0.699 nan 8.270 nan 0.000 0.451 88 N N 1.343 120.047 118.700 0.007 0.000 2.149 88 N HA -0.202 4.547 4.740 0.015 0.000 0.188 88 N C 1.582 177.098 175.510 0.011 0.000 1.019 88 N CA 1.530 54.587 53.050 0.012 0.000 0.857 88 N CB -0.336 38.162 38.487 0.018 0.000 0.997 88 N HN 0.288 nan 8.380 nan 0.000 0.426 89 L N -0.068 121.159 121.223 0.007 0.000 2.354 89 L HA 0.187 4.536 4.340 0.015 0.000 0.212 89 L C 2.490 179.356 176.870 -0.006 0.000 1.091 89 L CA 0.044 54.887 54.840 0.005 0.000 0.828 89 L CB -0.201 41.861 42.059 0.006 0.000 0.973 89 L HN 0.011 nan 8.230 nan 0.000 0.461 90 L N 0.109 121.324 121.223 -0.013 0.000 2.083 90 L HA -0.191 4.159 4.340 0.015 0.000 0.209 90 L C 2.859 179.716 176.870 -0.021 0.000 1.083 90 L CA 1.961 56.786 54.840 -0.026 0.000 0.752 90 L CB -1.113 40.931 42.059 -0.024 0.000 0.899 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -3.465 111.084 114.554 -0.008 0.000 2.821 91 T HA -0.259 4.100 4.350 0.015 0.000 0.267 91 T C 1.826 176.528 174.700 0.003 0.000 1.046 91 T CA 1.047 63.146 62.100 -0.002 0.000 1.139 91 T CB -0.295 68.575 68.868 0.003 0.000 0.871 91 T HN 0.311 nan 8.240 nan 0.000 0.454 92 Q N 0.773 120.577 119.800 0.007 0.000 2.170 92 Q HA 0.016 4.365 4.340 0.015 0.000 0.203 92 Q C 2.206 178.222 176.000 0.026 0.000 0.976 92 Q CA 1.400 57.214 55.803 0.019 0.000 0.858 92 Q CB -0.326 28.426 28.738 0.023 0.000 0.907 92 Q HN 0.897 nan 8.270 nan 0.000 0.433 93 I N -4.860 115.712 120.570 0.003 0.000 3.883 93 I HA 0.362 4.541 4.170 0.015 0.000 0.326 93 I C 0.804 176.902 176.117 -0.032 0.000 1.283 93 I CA 0.547 61.843 61.300 -0.005 0.000 1.161 93 I CB 0.276 38.205 38.000 -0.117 0.000 1.012 93 I HN 0.121 nan 8.210 nan 0.000 0.421 94 G N 1.391 110.182 108.800 -0.015 0.000 2.142 94 G HA2 -0.267 3.702 3.960 0.015 0.000 0.225 94 G HA3 -0.267 3.702 3.960 0.015 0.000 0.225 94 G C 0.090 174.973 174.900 -0.029 0.000 1.015 94 G CA -0.021 45.075 45.100 -0.007 0.000 0.716 94 G HN 0.554 nan 8.290 nan 0.000 0.508 95 C N 1.880 121.154 119.300 -0.043 0.000 2.452 95 C HA 0.865 5.334 4.460 0.015 0.000 0.379 95 C C 1.071 176.048 174.990 -0.022 0.000 1.275 95 C CA 0.837 59.828 59.018 -0.044 0.000 2.056 95 C CB -0.093 27.613 27.740 -0.057 0.000 2.506 95 C HN 0.974 nan 8.230 nan 0.000 0.560 96 T N 4.429 118.974 114.554 -0.015 0.000 2.883 96 T HA 0.573 4.932 4.350 0.015 0.000 0.296 96 T C -0.848 173.856 174.700 0.008 0.000 1.117 96 T CA -0.793 61.305 62.100 -0.004 0.000 1.006 96 T CB 0.983 69.847 68.868 -0.007 0.000 1.191 96 T HN 0.586 nan 8.240 nan 0.000 0.508 97 L N 1.921 123.159 121.223 0.026 0.000 2.312 97 L HA 0.523 4.872 4.340 0.015 0.000 0.281 97 L C 0.061 176.977 176.870 0.075 0.000 1.070 97 L CA -0.754 54.126 54.840 0.066 0.000 0.805 97 L CB 0.801 42.923 42.059 0.105 0.000 1.174 97 L HN 0.649 nan 8.230 nan 0.000 0.434 98 N N 3.557 122.323 118.700 0.110 0.000 2.249 98 N HA 0.627 5.376 4.740 0.015 0.000 0.296 98 N C -1.248 174.390 175.510 0.213 0.000 1.051 98 N CA -0.335 52.751 53.050 0.060 0.000 0.815 98 N CB 2.728 41.225 38.487 0.017 0.000 1.487 98 N HN 0.336 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574