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 1heg_1_E DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEENSLPG 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 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.703 31.700 0.005 0.000 0.726 2 Q N 0.515 120.326 119.800 0.018 0.000 2.293 2 Q HA 0.660 5.001 4.340 0.000 0.000 0.261 2 Q C -0.712 175.305 176.000 0.028 0.000 0.960 2 Q CA -0.676 55.141 55.803 0.024 0.000 0.882 2 Q CB 1.541 30.298 28.738 0.032 0.000 1.275 2 Q HN 0.320 nan 8.270 nan 0.000 0.445 3 I N 2.885 123.471 120.570 0.027 0.000 2.439 3 I HA 0.249 4.419 4.170 0.000 0.000 0.285 3 I C 0.152 176.291 176.117 0.036 0.000 1.021 3 I CA -0.740 60.577 61.300 0.029 0.000 1.091 3 I CB 1.783 39.787 38.000 0.006 0.000 1.242 3 I HN 0.563 nan 8.210 nan 0.000 0.439 4 T N 3.567 118.166 114.554 0.075 0.000 2.909 4 T HA 0.524 4.874 4.350 0.000 0.000 0.286 4 T C 0.353 175.066 174.700 0.021 0.000 1.002 4 T CA -0.711 61.445 62.100 0.093 0.000 1.074 4 T CB 1.739 70.777 68.868 0.284 0.000 0.984 4 T HN 0.460 nan 8.240 nan 0.000 0.495 5 L N 2.001 123.123 121.223 -0.168 0.000 2.888 5 L HA 0.272 4.612 4.340 0.000 0.000 0.237 5 L C 0.727 177.382 176.870 -0.358 0.000 1.288 5 L CA -0.524 54.172 54.840 -0.239 0.000 1.110 5 L CB -0.615 41.292 42.059 -0.253 0.000 1.441 5 L HN 0.796 nan 8.230 nan 0.000 0.474 6 W N -0.139 121.152 121.300 -0.016 0.000 2.476 6 W HA 0.015 4.674 4.660 -0.001 0.000 0.281 6 W C 1.254 177.764 176.519 -0.015 0.000 1.230 6 W CA 0.156 57.492 57.345 -0.015 0.000 1.287 6 W CB 0.261 29.714 29.460 -0.011 0.000 1.108 6 W HN 0.217 nan 8.180 nan 0.000 0.567 7 Q N -0.276 119.613 119.800 0.149 0.000 2.394 7 Q HA 0.342 4.682 4.340 0.000 0.000 0.273 7 Q C -0.192 175.822 176.000 0.022 0.000 1.089 7 Q CA -0.979 54.871 55.803 0.078 0.000 0.812 7 Q CB 1.780 30.572 28.738 0.090 0.000 1.353 7 Q HN -0.171 nan 8.270 nan 0.000 0.438 8 R N 1.985 122.488 120.500 0.004 0.000 2.566 8 R HA -0.013 4.327 4.340 0.000 0.000 0.273 8 R C -2.138 174.156 176.300 -0.010 0.000 0.981 8 R CA -0.655 55.436 56.100 -0.015 0.000 1.091 8 R CB -0.056 30.235 30.300 -0.015 0.000 0.924 8 R HN 0.297 nan 8.270 nan 0.000 0.411 9 P HA 0.095 nan 4.420 nan 0.000 0.268 9 P C -0.776 176.513 177.300 -0.019 0.000 1.541 9 P CA 0.276 63.365 63.100 -0.018 0.000 1.093 9 P CB 0.277 31.960 31.700 -0.029 0.000 1.551 10 L N 2.595 123.811 121.223 -0.012 0.000 2.334 10 L HA 0.734 5.074 4.340 0.000 0.000 0.270 10 L C 0.171 177.031 176.870 -0.018 0.000 1.018 10 L CA -1.066 53.765 54.840 -0.016 0.000 0.811 10 L CB 1.902 43.954 42.059 -0.012 0.000 1.271 10 L HN 0.028 nan 8.230 nan 0.000 0.443 11 V N -0.159 119.743 119.914 -0.021 0.000 3.147 11 V HA 0.377 4.498 4.120 0.000 0.000 0.306 11 V C -0.573 175.509 176.094 -0.020 0.000 1.209 11 V CA -0.407 61.879 62.300 -0.024 0.000 1.023 11 V CB 2.983 34.785 31.823 -0.036 0.000 1.059 11 V HN 0.816 nan 8.190 nan 0.000 0.435 12 T N 5.736 120.280 114.554 -0.016 0.000 2.780 12 T HA 0.644 4.994 4.350 0.000 0.000 0.294 12 T C -0.271 174.423 174.700 -0.010 0.000 0.949 12 T CA 0.105 62.199 62.100 -0.011 0.000 1.074 12 T CB 0.137 69.003 68.868 -0.004 0.000 0.910 12 T HN 0.603 nan 8.240 nan 0.000 0.501 13 I N -0.313 120.251 120.570 -0.011 0.000 3.002 13 I HA 0.774 4.944 4.170 0.000 0.000 0.310 13 I C -0.725 175.387 176.117 -0.008 0.000 1.087 13 I CA -1.348 59.947 61.300 -0.009 0.000 1.017 13 I CB 2.462 40.453 38.000 -0.016 0.000 1.226 13 I HN 0.347 nan 8.210 nan 0.000 0.443 14 K N 4.313 124.711 120.400 -0.005 0.000 2.545 14 K HA 0.722 5.042 4.320 0.000 0.000 0.252 14 K C -1.983 174.612 176.600 -0.009 0.000 0.948 14 K CA -0.513 55.770 56.287 -0.006 0.000 0.827 14 K CB 1.659 34.159 32.500 0.001 0.000 1.128 14 K HN 0.762 nan 8.250 nan 0.000 0.429 15 I N 2.199 122.758 120.570 -0.018 0.000 2.512 15 I HA 0.317 4.487 4.170 0.000 0.000 0.287 15 I C 0.431 176.530 176.117 -0.029 0.000 1.069 15 I CA -0.909 60.375 61.300 -0.027 0.000 1.056 15 I CB 2.082 40.055 38.000 -0.046 0.000 1.229 15 I HN 0.751 nan 8.210 nan 0.000 0.429 16 G N 4.232 113.019 108.800 -0.020 0.000 2.196 16 G HA2 0.041 4.001 3.960 0.000 0.000 0.261 16 G HA3 0.041 4.001 3.960 0.000 0.000 0.261 16 G C 1.164 176.055 174.900 -0.014 0.000 0.832 16 G CA 0.816 45.908 45.100 -0.014 0.000 1.246 16 G HN 1.803 nan 8.290 nan 0.000 0.383 17 G N -0.203 108.592 108.800 -0.008 0.000 2.216 17 G HA2 -0.333 3.628 3.960 0.000 0.000 0.269 17 G HA3 -0.333 3.628 3.960 0.000 0.000 0.269 17 G C 0.427 175.321 174.900 -0.010 0.000 0.981 17 G CA 1.442 46.539 45.100 -0.006 0.000 0.658 17 G HN 1.187 nan 8.290 nan 0.000 0.539 18 Q N -0.384 119.406 119.800 -0.016 0.000 2.316 18 Q HA 0.631 4.971 4.340 0.000 0.000 0.264 18 Q C -0.325 175.664 176.000 -0.018 0.000 0.987 18 Q CA -1.050 54.742 55.803 -0.018 0.000 0.852 18 Q CB 1.895 30.617 28.738 -0.026 0.000 1.287 18 Q HN 0.078 nan 8.270 nan 0.000 0.448 19 L N 3.267 124.481 121.223 -0.014 0.000 2.295 19 L HA 0.376 4.716 4.340 0.000 0.000 0.288 19 L C -0.149 176.712 176.870 -0.016 0.000 1.079 19 L CA 0.253 55.086 54.840 -0.012 0.000 0.830 19 L CB -0.039 42.016 42.059 -0.008 0.000 1.200 19 L HN 0.539 nan 8.230 nan 0.000 0.438 20 K N 2.044 122.433 120.400 -0.019 0.000 2.346 20 K HA 0.613 4.933 4.320 0.000 0.000 0.238 20 K C -0.541 176.047 176.600 -0.019 0.000 1.039 20 K CA -0.687 55.587 56.287 -0.022 0.000 0.861 20 K CB 1.853 34.336 32.500 -0.029 0.000 1.278 20 K HN 0.370 nan 8.250 nan 0.000 0.460 21 E N 0.298 120.486 120.200 -0.020 0.000 2.222 21 E HA 0.702 5.052 4.350 0.000 0.000 0.267 21 E C -1.275 175.311 176.600 -0.023 0.000 0.884 21 E CA -1.173 55.216 56.400 -0.019 0.000 0.764 21 E CB 2.078 31.768 29.700 -0.016 0.000 1.169 21 E HN 0.528 nan 8.360 nan 0.000 0.413 22 A N 2.950 125.755 122.820 -0.024 0.000 2.469 22 A HA 0.596 4.917 4.320 0.000 0.000 0.299 22 A C -1.266 176.303 177.584 -0.026 0.000 1.098 22 A CA -0.756 51.265 52.037 -0.026 0.000 0.737 22 A CB 1.349 20.333 19.000 -0.028 0.000 1.312 22 A HN 0.613 nan 8.150 nan 0.000 0.414 23 L N 1.837 123.044 121.223 -0.027 0.000 2.272 23 L HA 0.416 4.756 4.340 0.000 0.000 0.289 23 L C -1.281 175.571 176.870 -0.030 0.000 1.032 23 L CA -0.887 53.936 54.840 -0.028 0.000 0.810 23 L CB 0.973 43.015 42.059 -0.028 0.000 1.205 23 L HN 0.643 nan 8.230 nan 0.000 0.422 24 L N 5.062 126.266 121.223 -0.031 0.000 2.385 24 L HA 0.228 4.568 4.340 0.000 0.000 0.281 24 L C -0.275 176.576 176.870 -0.033 0.000 1.106 24 L CA 0.424 55.245 54.840 -0.032 0.000 0.856 24 L CB 0.386 42.424 42.059 -0.035 0.000 1.186 24 L HN 0.480 nan 8.230 nan 0.000 0.453 25 D N 1.155 121.536 120.400 -0.030 0.000 2.454 25 D HA 0.164 4.804 4.640 0.000 0.000 0.247 25 D C 1.250 177.533 176.300 -0.028 0.000 1.129 25 D CA -0.084 53.897 54.000 -0.032 0.000 0.877 25 D CB 1.171 41.952 40.800 -0.032 0.000 1.082 25 D HN 0.625 nan 8.370 nan 0.000 0.537 26 T N -0.093 114.444 114.554 -0.029 0.000 2.929 26 T HA -0.034 4.316 4.350 0.000 0.000 0.271 26 T C 1.599 176.284 174.700 -0.024 0.000 1.085 26 T CA 0.772 62.858 62.100 -0.023 0.000 1.125 26 T CB -0.032 68.823 68.868 -0.022 0.000 0.874 26 T HN 0.314 nan 8.240 nan 0.000 0.494 27 G N 0.440 109.221 108.800 -0.031 0.000 3.383 27 G HA2 0.557 4.517 3.960 0.000 0.000 0.251 27 G HA3 0.557 4.517 3.960 0.000 0.000 0.251 27 G C 0.199 175.081 174.900 -0.030 0.000 1.203 27 G CA -0.059 45.022 45.100 -0.032 0.000 0.852 27 G HN 0.814 nan 8.290 nan 0.000 0.531 28 A N 0.300 123.105 122.820 -0.025 0.000 2.310 28 A HA 0.536 4.856 4.320 0.000 0.000 0.304 28 A C 0.427 178.003 177.584 -0.015 0.000 1.231 28 A CA -0.526 51.497 52.037 -0.023 0.000 0.799 28 A CB 0.986 19.971 19.000 -0.025 0.000 1.162 28 A HN 0.036 nan 8.150 nan 0.000 0.486 29 D N 0.827 121.220 120.400 -0.012 0.000 2.219 29 D HA -0.025 4.615 4.640 0.000 0.000 0.205 29 D C -0.088 176.213 176.300 0.001 0.000 0.970 29 D CA 1.554 55.552 54.000 -0.004 0.000 0.851 29 D CB 0.386 41.184 40.800 -0.002 0.000 0.943 29 D HN 0.558 nan 8.370 nan 0.000 0.488 30 D N -0.917 119.482 120.400 -0.001 0.000 2.601 30 D HA 0.239 4.879 4.640 0.000 0.000 0.230 30 D C -0.657 175.643 176.300 -0.001 0.000 1.106 30 D CA -0.338 53.664 54.000 0.004 0.000 0.873 30 D CB 2.087 42.892 40.800 0.009 0.000 1.515 30 D HN -0.278 nan 8.370 nan 0.000 0.468 31 T N 0.617 115.173 114.554 0.003 0.000 2.738 31 T HA 0.381 4.731 4.350 0.000 0.000 0.298 31 T C -0.292 174.404 174.700 -0.006 0.000 0.962 31 T CA -0.417 61.680 62.100 -0.004 0.000 0.972 31 T CB 0.808 69.675 68.868 -0.002 0.000 0.928 31 T HN 0.081 nan 8.240 nan 0.000 0.474 32 V N 6.682 126.586 119.914 -0.017 0.000 2.525 32 V HA 0.687 4.807 4.120 0.000 0.000 0.299 32 V C -1.468 174.603 176.094 -0.038 0.000 1.034 32 V CA -0.820 61.466 62.300 -0.023 0.000 0.863 32 V CB 1.007 32.819 31.823 -0.018 0.000 0.999 32 V HN 0.771 nan 8.190 nan 0.000 0.423 33 L N 5.017 126.208 121.223 -0.054 0.000 2.370 33 L HA 0.649 4.989 4.340 0.000 0.000 0.266 33 L C 0.487 177.310 176.870 -0.078 0.000 1.002 33 L CA -0.732 54.069 54.840 -0.066 0.000 0.818 33 L CB 1.842 43.854 42.059 -0.078 0.000 1.325 33 L HN 0.546 nan 8.230 nan 0.000 0.418 34 E N 0.945 121.104 120.200 -0.069 0.000 2.589 34 E HA -0.046 4.304 4.350 0.000 0.000 0.266 34 E C -0.392 176.155 176.600 -0.089 0.000 1.387 34 E CA 0.012 56.371 56.400 -0.068 0.000 1.155 34 E CB 0.337 30.003 29.700 -0.056 0.000 0.967 34 E HN 0.422 nan 8.360 nan 0.000 0.529 35 E N 1.994 122.146 120.200 -0.080 0.000 2.257 35 E HA 0.039 4.389 4.350 0.000 0.000 0.278 35 E C -0.312 176.231 176.600 -0.095 0.000 1.049 35 E CA -0.055 56.288 56.400 -0.096 0.000 0.876 35 E CB 0.314 29.967 29.700 -0.079 0.000 1.035 35 E HN 0.379 nan 8.360 nan 0.000 0.419 36 N N 0.438 119.062 118.700 -0.126 0.000 2.405 36 N HA 0.129 4.869 4.740 0.000 0.000 0.285 36 N C -0.909 174.536 175.510 -0.108 0.000 1.262 36 N CA -0.755 52.230 53.050 -0.109 0.000 0.773 36 N CB 1.404 39.825 38.487 -0.110 0.000 1.490 36 N HN 0.044 nan 8.380 nan 0.000 0.486 37 S N 0.524 116.180 115.700 -0.073 0.000 2.411 37 S HA 0.393 4.863 4.470 0.000 0.000 0.304 37 S C -0.840 173.729 174.600 -0.052 0.000 1.098 37 S CA -0.586 57.589 58.200 -0.042 0.000 1.068 37 S CB -1.072 62.118 63.200 -0.017 0.000 1.032 37 S HN 0.423 nan 8.310 nan 0.000 0.511 38 L N 7.763 128.949 121.223 -0.061 0.000 2.362 38 L HA 0.822 5.162 4.340 0.000 0.000 0.271 38 L C -2.381 174.577 176.870 0.147 0.000 1.002 38 L CA -1.624 53.179 54.840 -0.062 0.000 0.818 38 L CB 1.928 43.758 42.059 -0.383 0.000 1.298 38 L HN 0.447 nan 8.230 nan 0.000 0.420 39 P HA 0.857 nan 4.420 nan 0.000 0.304 39 P C -0.856 176.594 177.300 0.251 0.000 1.381 39 P CA -0.397 62.825 63.100 0.203 0.000 0.995 39 P CB 2.393 34.160 31.700 0.112 0.000 1.194 40 G N 1.846 110.779 108.800 0.221 0.000 2.359 40 G HA2 0.250 4.211 3.960 0.000 0.000 0.303 40 G HA3 0.250 4.211 3.960 0.000 0.000 0.303 40 G C -1.598 173.350 174.900 0.079 0.000 1.293 40 G CA -1.058 44.130 45.100 0.146 0.000 0.964 40 G HN 0.663 nan 8.290 nan 0.000 0.531 41 R N 0.061 120.552 120.500 -0.015 0.000 2.457 41 R HA 0.795 5.135 4.340 0.000 0.000 0.284 41 R C 0.325 176.505 176.300 -0.201 0.000 1.024 41 R CA -0.594 55.436 56.100 -0.116 0.000 1.025 41 R CB 0.658 30.871 30.300 -0.145 0.000 1.063 41 R HN 0.871 nan 8.270 nan 0.000 0.493 42 W N -0.090 120.978 121.300 -0.386 0.000 3.017 42 W HA 0.700 5.360 4.660 0.000 0.000 0.341 42 W C -1.408 174.970 176.519 -0.235 0.000 1.180 42 W CA -1.101 55.942 57.345 -0.503 0.000 1.097 42 W CB 1.092 30.043 29.460 -0.849 0.000 1.468 42 W HN 0.373 nan 8.180 nan 0.000 0.584 43 K N 1.658 122.166 120.400 0.180 0.000 2.426 43 K HA 0.441 4.761 4.320 0.000 0.000 0.251 43 K C -2.679 174.210 176.600 0.482 0.000 0.941 43 K CA -1.818 54.525 56.287 0.094 0.000 0.808 43 K CB 2.764 35.285 32.500 0.035 0.000 1.265 43 K HN 0.024 nan 8.250 nan 0.000 0.432 44 P HA 0.153 nan 4.420 nan 0.000 0.275 44 P C -1.173 176.249 177.300 0.203 0.000 1.228 44 P CA -0.200 63.128 63.100 0.380 0.000 0.786 44 P CB 1.036 32.890 31.700 0.256 0.000 0.927 45 K N 1.883 122.386 120.400 0.172 0.000 2.625 45 K HA 0.532 4.852 4.320 0.000 0.000 0.284 45 K C -1.566 175.099 176.600 0.109 0.000 0.984 45 K CA -0.717 55.642 56.287 0.120 0.000 0.865 45 K CB 1.619 34.188 32.500 0.115 0.000 1.468 45 K HN 0.386 nan 8.250 nan 0.000 0.407 46 M N 3.329 122.991 119.600 0.102 0.000 2.464 46 M HA 0.501 4.981 4.480 0.000 0.000 0.308 46 M C -0.901 175.473 176.300 0.123 0.000 1.127 46 M CA -0.989 54.386 55.300 0.123 0.000 0.913 46 M CB 1.751 34.433 32.600 0.138 0.000 1.689 46 M HN 0.564 nan 8.290 nan 0.000 0.445 47 I N -0.694 119.949 120.570 0.122 0.000 3.074 47 I HA 1.028 5.198 4.170 0.000 0.000 0.310 47 I C -0.283 175.849 176.117 0.024 0.000 1.153 47 I CA -0.647 60.694 61.300 0.068 0.000 0.993 47 I CB 2.071 40.090 38.000 0.031 0.000 1.237 47 I HN 0.623 nan 8.210 nan 0.000 0.443 48 G N 0.158 108.899 108.800 -0.098 0.000 2.519 48 G HA2 0.808 4.768 3.960 0.000 0.000 0.307 48 G HA3 0.808 4.768 3.960 0.000 0.000 0.307 48 G C -0.953 173.794 174.900 -0.255 0.000 1.266 48 G CA -0.612 44.277 45.100 -0.352 0.000 0.970 48 G HN 1.059 nan 8.290 nan 0.000 0.481 49 G N -0.366 108.252 108.800 -0.304 0.000 2.949 49 G HA2 0.532 4.492 3.960 0.000 0.000 0.285 49 G HA3 0.532 4.492 3.960 0.000 0.000 0.285 49 G C 1.011 175.794 174.900 -0.195 0.000 1.395 49 G CA -0.047 44.943 45.100 -0.183 0.000 0.901 49 G HN 0.949 nan 8.290 nan 0.000 0.519 50 I N -1.195 119.299 120.570 -0.127 0.000 2.151 50 I HA 0.035 4.205 4.170 0.000 0.000 0.243 50 I C 2.219 178.272 176.117 -0.107 0.000 1.080 50 I CA 2.144 63.381 61.300 -0.105 0.000 1.339 50 I CB -1.015 36.943 38.000 -0.069 0.000 1.039 50 I HN 0.456 nan 8.210 nan 0.000 0.409 51 G N -0.810 107.933 108.800 -0.095 0.000 2.920 51 G HA2 0.497 4.457 3.960 0.000 0.000 0.208 51 G HA3 0.497 4.457 3.960 0.000 0.000 0.208 51 G C 0.754 175.614 174.900 -0.068 0.000 1.159 51 G CA 0.428 45.491 45.100 -0.061 0.000 0.784 51 G HN 1.050 nan 8.290 nan 0.000 0.535 52 G N -0.494 108.174 108.800 -0.220 0.000 2.240 52 G HA2 0.270 4.230 3.960 0.000 0.000 0.199 52 G HA3 0.270 4.230 3.960 0.000 0.000 0.199 52 G C -1.352 173.126 174.900 -0.703 0.000 1.342 52 G CA -0.691 44.216 45.100 -0.322 0.000 1.145 52 G HN 0.462 nan 8.290 nan 0.000 0.477 53 F N 0.893 120.845 119.950 0.003 0.000 2.573 53 F HA 0.711 5.238 4.527 -0.001 0.000 0.316 53 F C 0.297 176.101 175.800 0.006 0.000 1.148 53 F CA -1.292 56.711 58.000 0.005 0.000 0.940 53 F CB 1.454 40.459 39.000 0.009 0.000 1.214 53 F HN 0.682 nan 8.300 nan 0.000 0.448 54 I N -0.500 120.173 120.570 0.172 0.000 2.525 54 I HA 0.682 4.852 4.170 0.000 0.000 0.301 54 I C -0.560 175.616 176.117 0.099 0.000 0.992 54 I CA -1.012 60.350 61.300 0.103 0.000 1.162 54 I CB 1.889 39.919 38.000 0.050 0.000 1.332 54 I HN 0.421 nan 8.210 nan 0.000 0.458 55 K N 4.343 124.789 120.400 0.077 0.000 2.249 55 K HA 0.573 4.893 4.320 0.000 0.000 0.280 55 K C -0.373 176.255 176.600 0.045 0.000 1.033 55 K CA -0.546 55.786 56.287 0.076 0.000 0.946 55 K CB 1.664 34.210 32.500 0.077 0.000 1.005 55 K HN 0.610 nan 8.250 nan 0.000 0.469 56 V N -0.272 119.674 119.914 0.054 0.000 3.181 56 V HA 0.591 4.711 4.120 0.000 0.000 0.314 56 V C -0.542 175.562 176.094 0.017 0.000 1.173 56 V CA -1.275 61.034 62.300 0.014 0.000 1.052 56 V CB 1.813 33.655 31.823 0.033 0.000 1.123 56 V HN 0.669 nan 8.190 nan 0.000 0.454 57 R N 0.748 121.225 120.500 -0.038 0.000 2.409 57 R HA 0.400 4.740 4.340 0.000 0.000 0.313 57 R C -0.929 175.508 176.300 0.228 0.000 0.953 57 R CA -0.410 55.651 56.100 -0.064 0.000 0.849 57 R CB 1.657 31.540 30.300 -0.695 0.000 1.171 57 R HN 0.891 nan 8.270 nan 0.000 0.458 58 Q N 3.945 123.919 119.800 0.290 0.000 2.421 58 Q HA 0.182 4.522 4.340 0.000 0.000 0.242 58 Q C -1.427 174.679 176.000 0.178 0.000 1.024 58 Q CA -0.398 55.552 55.803 0.245 0.000 0.891 58 Q CB 0.648 29.487 28.738 0.169 0.000 1.222 58 Q HN 0.482 nan 8.270 nan 0.000 0.483 59 Y N 2.139 122.516 120.300 0.128 0.000 2.326 59 Y HA 0.301 4.851 4.550 0.000 0.000 0.337 59 Y C 0.038 175.979 175.900 0.069 0.000 1.023 59 Y CA -0.503 57.661 58.100 0.107 0.000 1.143 59 Y CB 1.153 39.655 38.460 0.071 0.000 1.183 59 Y HN 0.483 nan 8.280 nan 0.000 0.485 60 D N 1.737 122.247 120.400 0.182 0.000 2.419 60 D HA 0.224 4.864 4.640 0.000 0.000 0.234 60 D C -0.431 175.931 176.300 0.104 0.000 1.014 60 D CA -0.562 53.509 54.000 0.119 0.000 0.919 60 D CB 1.705 42.552 40.800 0.078 0.000 1.366 60 D HN 0.519 nan 8.370 nan 0.000 0.490 61 Q N 0.057 119.903 119.800 0.077 0.000 2.478 61 Q HA -0.154 4.186 4.340 0.000 0.000 0.286 61 Q C -0.557 175.483 176.000 0.066 0.000 1.299 61 Q CA 0.439 56.279 55.803 0.062 0.000 0.826 61 Q CB -0.715 28.053 28.738 0.051 0.000 1.199 61 Q HN 0.388 nan 8.270 nan 0.000 0.451 62 I N 1.051 121.663 120.570 0.070 0.000 2.396 62 I HA 0.214 4.385 4.170 0.000 0.000 0.292 62 I C 0.527 176.665 176.117 0.035 0.000 0.999 62 I CA -0.711 60.623 61.300 0.057 0.000 1.310 62 I CB 0.850 38.879 38.000 0.048 0.000 1.404 62 I HN 0.146 nan 8.210 nan 0.000 0.496 63 L N 7.849 129.089 121.223 0.028 0.000 2.290 63 L HA 0.527 4.867 4.340 0.000 0.000 0.284 63 L C -0.568 176.310 176.870 0.012 0.000 1.078 63 L CA 0.431 55.283 54.840 0.021 0.000 0.815 63 L CB 0.297 42.368 42.059 0.021 0.000 1.162 63 L HN 0.381 nan 8.230 nan 0.000 0.435 64 I N 4.652 125.230 120.570 0.014 0.000 2.644 64 I HA 0.287 4.457 4.170 0.000 0.000 0.291 64 I C -0.855 175.274 176.117 0.020 0.000 1.180 64 I CA -0.591 60.715 61.300 0.009 0.000 1.040 64 I CB 2.314 40.316 38.000 0.004 0.000 1.255 64 I HN 0.570 nan 8.210 nan 0.000 0.422 65 E N 7.069 127.281 120.200 0.020 0.000 2.081 65 E HA 0.468 4.818 4.350 0.000 0.000 0.276 65 E C -0.831 175.789 176.600 0.033 0.000 0.950 65 E CA -0.515 55.907 56.400 0.036 0.000 0.776 65 E CB 2.175 31.894 29.700 0.032 0.000 1.094 65 E HN 0.366 nan 8.360 nan 0.000 0.402 66 I N 1.823 122.421 120.570 0.047 0.000 2.336 66 I HA 0.044 4.214 4.170 0.000 0.000 0.292 66 I C 0.879 176.998 176.117 0.003 0.000 0.991 66 I CA -0.696 60.610 61.300 0.010 0.000 1.227 66 I CB 1.415 39.410 38.000 -0.008 0.000 1.366 66 I HN 0.714 nan 8.210 nan 0.000 0.466 67 C N 6.289 125.575 119.300 -0.022 0.000 3.447 67 C HA -0.200 4.260 4.460 0.000 0.000 0.270 67 C C 1.613 176.667 174.990 0.107 0.000 1.417 67 C CA 0.805 59.808 59.018 -0.024 0.000 2.101 67 C CB -2.476 25.193 27.740 -0.119 0.000 1.375 67 C HN 1.322 nan 8.230 nan 0.000 0.564 68 G N 1.409 110.283 108.800 0.125 0.000 2.168 68 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 68 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 68 G C -0.313 174.729 174.900 0.236 0.000 0.997 68 G CA 0.889 46.085 45.100 0.159 0.000 0.708 68 G HN 1.113 nan 8.290 nan 0.000 0.520 69 H N 0.030 119.101 119.070 0.001 0.000 2.511 69 H HA 0.522 5.078 4.556 0.000 0.000 0.328 69 H C 0.303 175.632 175.328 0.002 0.000 1.044 69 H CA -0.694 55.355 56.048 0.002 0.000 1.212 69 H CB 1.102 30.866 29.762 0.003 0.000 1.428 69 H HN 0.189 nan 8.280 nan 0.000 0.483 70 K N 2.156 122.604 120.400 0.080 0.000 2.234 70 K HA 0.720 5.040 4.320 0.000 0.000 0.282 70 K C -0.432 176.197 176.600 0.049 0.000 1.039 70 K CA -0.500 55.816 56.287 0.049 0.000 0.928 70 K CB 1.395 33.908 32.500 0.021 0.000 1.039 70 K HN 0.689 nan 8.250 nan 0.000 0.470 71 A N 3.589 126.435 122.820 0.042 0.000 2.569 71 A HA 0.739 5.059 4.320 0.000 0.000 0.290 71 A C -1.252 176.349 177.584 0.029 0.000 1.136 71 A CA -0.788 51.271 52.037 0.036 0.000 0.710 71 A CB 1.361 20.386 19.000 0.042 0.000 1.303 71 A HN 0.606 nan 8.150 nan 0.000 0.413 72 I N 0.754 121.341 120.570 0.027 0.000 2.512 72 I HA 0.610 4.780 4.170 0.000 0.000 0.287 72 I C 0.308 176.443 176.117 0.030 0.000 1.069 72 I CA -0.029 61.288 61.300 0.028 0.000 1.056 72 I CB 1.657 39.673 38.000 0.027 0.000 1.229 72 I HN 1.006 nan 8.210 nan 0.000 0.429 73 G N 3.926 112.746 108.800 0.034 0.000 2.634 73 G HA2 0.466 4.426 3.960 0.000 0.000 0.309 73 G HA3 0.466 4.426 3.960 0.000 0.000 0.309 73 G C -1.270 173.660 174.900 0.050 0.000 1.299 73 G CA -0.303 44.819 45.100 0.037 0.000 0.798 73 G HN 0.330 nan 8.290 nan 0.000 0.490 74 T N 0.219 114.804 114.554 0.052 0.000 2.806 74 T HA 0.578 4.928 4.350 0.000 0.000 0.290 74 T C -0.489 174.249 174.700 0.063 0.000 0.966 74 T CA -0.179 61.964 62.100 0.071 0.000 1.060 74 T CB 1.582 70.491 68.868 0.069 0.000 0.927 74 T HN 0.442 nan 8.240 nan 0.000 0.485 75 V N 4.448 124.411 119.914 0.082 0.000 2.789 75 V HA 0.546 4.666 4.120 0.000 0.000 0.311 75 V C -0.758 175.386 176.094 0.083 0.000 1.073 75 V CA -0.931 61.396 62.300 0.046 0.000 0.921 75 V CB 1.928 33.751 31.823 0.000 0.000 1.009 75 V HN 0.719 nan 8.190 nan 0.000 0.426 76 L N 5.020 126.272 121.223 0.048 0.000 2.362 76 L HA 0.756 5.096 4.340 0.000 0.000 0.275 76 L C -0.756 176.112 176.870 -0.003 0.000 0.998 76 L CA -0.958 53.926 54.840 0.073 0.000 0.820 76 L CB 1.903 44.001 42.059 0.065 0.000 1.270 76 L HN 0.342 nan 8.230 nan 0.000 0.415 77 V N 0.846 120.745 119.914 -0.026 0.000 2.483 77 V HA 0.987 5.107 4.120 0.000 0.000 0.295 77 V C 0.441 176.481 176.094 -0.089 0.000 1.035 77 V CA -0.276 61.959 62.300 -0.109 0.000 0.896 77 V CB 1.072 32.756 31.823 -0.231 0.000 0.986 77 V HN 0.979 nan 8.190 nan 0.000 0.447 78 G N 3.545 112.299 108.800 -0.078 0.000 2.548 78 G HA2 0.619 4.579 3.960 0.000 0.000 0.301 78 G HA3 0.619 4.579 3.960 0.000 0.000 0.301 78 G C -3.250 171.620 174.900 -0.050 0.000 1.349 78 G CA -0.820 44.242 45.100 -0.062 0.000 0.792 78 G HN 0.481 nan 8.290 nan 0.000 0.481 79 P HA 0.240 nan 4.420 nan 0.000 0.231 79 P C -0.238 177.050 177.300 -0.022 0.000 1.811 79 P CA 0.186 63.270 63.100 -0.027 0.000 1.051 79 P CB 0.418 32.108 31.700 -0.017 0.000 1.951 80 T N 2.593 117.130 114.554 -0.028 0.000 2.829 80 T HA 0.418 4.768 4.350 0.000 0.000 0.282 80 T C -1.309 173.374 174.700 -0.027 0.000 0.990 80 T CA -2.155 59.928 62.100 -0.028 0.000 1.028 80 T CB 0.888 69.737 68.868 -0.032 0.000 0.951 80 T HN 0.003 nan 8.240 nan 0.000 0.460 81 P HA 0.049 nan 4.420 nan 0.000 0.217 81 P C 0.174 177.459 177.300 -0.025 0.000 1.150 81 P CA 0.769 63.855 63.100 -0.023 0.000 0.832 81 P CB -0.122 31.565 31.700 -0.022 0.000 0.787 82 V N -3.631 116.267 119.914 -0.027 0.000 2.925 82 V HA 0.494 4.614 4.120 0.000 0.000 0.311 82 V C -0.806 175.270 176.094 -0.031 0.000 1.104 82 V CA -1.415 60.868 62.300 -0.028 0.000 0.954 82 V CB 2.013 33.820 31.823 -0.026 0.000 1.022 82 V HN -0.082 nan 8.190 nan 0.000 0.427 83 N N 3.066 121.747 118.700 -0.032 0.000 2.525 83 N HA 0.588 5.328 4.740 0.000 0.000 0.271 83 N C -0.913 174.578 175.510 -0.032 0.000 1.194 83 N CA -0.143 52.886 53.050 -0.035 0.000 0.964 83 N CB 2.117 40.581 38.487 -0.039 0.000 1.126 83 N HN 0.694 nan 8.380 nan 0.000 0.452 84 I N 1.379 121.930 120.570 -0.031 0.000 2.647 84 I HA 0.325 4.495 4.170 0.000 0.000 0.295 84 I C -0.527 175.574 176.117 -0.026 0.000 1.078 84 I CA -0.821 60.462 61.300 -0.029 0.000 1.048 84 I CB 2.225 40.208 38.000 -0.029 0.000 1.239 84 I HN 0.247 nan 8.210 nan 0.000 0.421 85 I N 4.532 125.087 120.570 -0.025 0.000 2.328 85 I HA 0.390 4.561 4.170 0.000 0.000 0.287 85 I C 0.670 176.776 176.117 -0.019 0.000 1.012 85 I CA 0.014 61.302 61.300 -0.021 0.000 1.195 85 I CB 0.808 38.794 38.000 -0.024 0.000 1.350 85 I HN 0.640 nan 8.210 nan 0.000 0.464 86 G N 5.445 114.237 108.800 -0.013 0.000 2.531 86 G HA2 0.380 4.340 3.960 0.000 0.000 0.313 86 G HA3 0.380 4.340 3.960 0.000 0.000 0.313 86 G C 0.822 175.718 174.900 -0.006 0.000 1.238 86 G CA -0.515 44.579 45.100 -0.011 0.000 0.994 86 G HN 0.555 nan 8.290 nan 0.000 0.493 87 R N -0.007 120.491 120.500 -0.004 0.000 2.193 87 R HA -0.125 4.215 4.340 0.000 0.000 0.229 87 R C 2.158 178.461 176.300 0.005 0.000 1.110 87 R CA 1.368 57.467 56.100 -0.000 0.000 0.988 87 R CB -0.050 30.250 30.300 -0.000 0.000 0.871 87 R HN 0.686 nan 8.270 nan 0.000 0.458 88 N N 0.529 119.233 118.700 0.007 0.000 2.453 88 N HA -0.144 4.596 4.740 0.000 0.000 0.183 88 N C 1.428 176.946 175.510 0.013 0.000 1.041 88 N CA 1.123 54.180 53.050 0.012 0.000 0.900 88 N CB -0.102 38.394 38.487 0.016 0.000 0.961 88 N HN 0.286 nan 8.380 nan 0.000 0.443 89 L N -0.431 120.797 121.223 0.009 0.000 2.547 89 L HA 0.262 4.602 4.340 0.000 0.000 0.218 89 L C 2.048 178.924 176.870 0.009 0.000 1.048 89 L CA 0.046 54.892 54.840 0.010 0.000 0.859 89 L CB -0.011 42.053 42.059 0.007 0.000 1.128 89 L HN -0.013 nan 8.230 nan 0.000 0.483 90 L N 0.224 121.449 121.223 0.002 0.000 2.265 90 L HA -0.161 4.179 4.340 0.000 0.000 0.215 90 L C 2.664 179.538 176.870 0.007 0.000 1.117 90 L CA 1.691 56.530 54.840 -0.001 0.000 0.782 90 L CB -0.909 41.146 42.059 -0.007 0.000 0.914 90 L HN 0.447 nan 8.230 nan 0.000 0.441 91 T N -3.557 111.004 114.554 0.011 0.000 2.942 91 T HA -0.161 4.189 4.350 0.000 0.000 0.265 91 T C 1.769 176.482 174.700 0.022 0.000 1.062 91 T CA 0.725 62.834 62.100 0.015 0.000 1.139 91 T CB -0.086 68.790 68.868 0.014 0.000 0.883 91 T HN 0.355 nan 8.240 nan 0.000 0.468 92 Q N 0.893 120.708 119.800 0.024 0.000 2.119 92 Q HA 0.105 4.445 4.340 0.000 0.000 0.201 92 Q C 2.216 178.246 176.000 0.050 0.000 0.972 92 Q CA 1.449 57.271 55.803 0.033 0.000 0.847 92 Q CB -0.354 28.403 28.738 0.031 0.000 0.903 92 Q HN 0.847 nan 8.270 nan 0.000 0.433 93 I N -3.329 117.276 120.570 0.057 0.000 3.810 93 I HA 0.355 4.525 4.170 0.000 0.000 0.322 93 I C 0.643 176.811 176.117 0.084 0.000 1.288 93 I CA 0.105 61.468 61.300 0.105 0.000 1.143 93 I CB -0.410 37.632 38.000 0.071 0.000 1.012 93 I HN 0.047 nan 8.210 nan 0.000 0.423 94 G N 2.013 110.845 108.800 0.052 0.000 2.386 94 G HA2 -0.317 3.643 3.960 0.000 0.000 0.295 94 G HA3 -0.317 3.643 3.960 0.000 0.000 0.295 94 G C 0.126 175.042 174.900 0.026 0.000 0.979 94 G CA 0.248 45.370 45.100 0.037 0.000 1.193 94 G HN 0.629 nan 8.290 nan 0.000 0.508 95 C N 1.841 121.149 119.300 0.013 0.000 2.585 95 C HA 0.785 5.245 4.460 0.000 0.000 0.406 95 C C 1.237 176.232 174.990 0.009 0.000 1.312 95 C CA 0.510 59.530 59.018 0.003 0.000 1.924 95 C CB -0.537 27.197 27.740 -0.010 0.000 2.578 95 C HN 1.045 nan 8.230 nan 0.000 0.580 96 T N 4.504 119.065 114.554 0.011 0.000 2.916 96 T HA 0.660 5.010 4.350 0.000 0.000 0.292 96 T C -0.839 173.876 174.700 0.024 0.000 1.055 96 T CA -0.883 61.228 62.100 0.018 0.000 1.009 96 T CB 1.368 70.247 68.868 0.019 0.000 1.118 96 T HN 0.448 nan 8.240 nan 0.000 0.497 97 L N 1.598 122.843 121.223 0.037 0.000 2.344 97 L HA 0.634 4.974 4.340 0.000 0.000 0.272 97 L C -0.318 176.603 176.870 0.086 0.000 1.035 97 L CA -0.495 54.380 54.840 0.059 0.000 0.807 97 L CB 1.250 43.346 42.059 0.061 0.000 1.237 97 L HN 0.820 nan 8.230 nan 0.000 0.442 98 N N 2.913 121.683 118.700 0.115 0.000 2.277 98 N HA 0.613 5.353 4.740 0.000 0.000 0.286 98 N C -1.567 174.091 175.510 0.246 0.000 1.140 98 N CA -0.279 52.845 53.050 0.123 0.000 0.799 98 N CB 2.893 41.420 38.487 0.067 0.000 1.596 98 N HN 0.470 nan 8.380 nan 0.000 0.473 99 F N 0.000 119.946 119.950 -0.007 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574