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 1k6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL 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 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.711 31.700 0.019 0.000 0.726 2 Q N 0.641 120.447 119.800 0.010 0.000 2.330 2 Q HA 0.680 5.019 4.340 -0.002 0.000 0.269 2 Q C -1.225 174.782 176.000 0.012 0.000 1.022 2 Q CA -0.694 55.114 55.803 0.008 0.000 0.796 2 Q CB 1.355 30.102 28.738 0.016 0.000 1.271 2 Q HN 0.399 nan 8.270 nan 0.000 0.450 3 I N 3.510 124.081 120.570 0.001 0.000 2.406 3 I HA 0.292 4.461 4.170 -0.002 0.000 0.290 3 I C 0.462 176.572 176.117 -0.011 0.000 0.999 3 I CA -0.712 60.591 61.300 0.004 0.000 1.124 3 I CB 1.977 39.974 38.000 -0.006 0.000 1.289 3 I HN 0.685 nan 8.210 nan 0.000 0.441 4 T N 3.520 118.079 114.554 0.008 0.000 2.816 4 T HA 0.464 4.813 4.350 -0.002 0.000 0.282 4 T C 0.474 175.106 174.700 -0.113 0.000 0.993 4 T CA -0.615 61.448 62.100 -0.062 0.000 0.994 4 T CB 1.265 70.157 68.868 0.041 0.000 1.025 4 T HN 0.477 nan 8.240 nan 0.000 0.529 5 L N -0.226 120.820 121.223 -0.295 0.000 2.910 5 L HA 0.319 4.658 4.340 -0.002 0.000 0.252 5 L C 1.208 177.960 176.870 -0.197 0.000 1.195 5 L CA -0.562 54.143 54.840 -0.226 0.000 1.003 5 L CB -0.307 41.610 42.059 -0.237 0.000 1.328 5 L HN 0.766 nan 8.230 nan 0.000 0.540 6 W N 0.612 121.906 121.300 -0.010 0.000 2.374 6 W HA -0.086 4.571 4.660 -0.004 0.000 0.288 6 W C 1.306 177.818 176.519 -0.011 0.000 1.218 6 W CA 0.444 57.783 57.345 -0.010 0.000 1.245 6 W CB 0.201 29.657 29.460 -0.007 0.000 1.126 6 W HN -0.070 nan 8.180 nan 0.000 0.545 7 K N 0.130 120.647 120.400 0.196 0.000 2.352 7 K HA 0.362 4.680 4.320 -0.002 0.000 0.240 7 K C -0.233 176.397 176.600 0.050 0.000 1.017 7 K CA -1.177 55.176 56.287 0.109 0.000 0.851 7 K CB 0.971 33.532 32.500 0.102 0.000 1.261 7 K HN -0.193 nan 8.250 nan 0.000 0.451 8 R N 2.200 122.719 120.500 0.031 0.000 2.522 8 R HA 0.056 4.395 4.340 -0.002 0.000 0.284 8 R C -1.866 174.439 176.300 0.008 0.000 1.032 8 R CA -1.086 55.020 56.100 0.009 0.000 1.049 8 R CB -0.089 30.214 30.300 0.005 0.000 0.956 8 R HN 0.249 nan 8.270 nan 0.000 0.422 9 P HA 0.042 nan 4.420 nan 0.000 0.263 9 P C -0.826 176.472 177.300 -0.004 0.000 1.601 9 P CA 0.329 63.426 63.100 -0.005 0.000 1.161 9 P CB 0.167 31.856 31.700 -0.019 0.000 1.730 10 L N 4.039 125.264 121.223 0.003 0.000 2.309 10 L HA 0.627 4.966 4.340 -0.002 0.000 0.282 10 L C 0.822 177.694 176.870 0.003 0.000 1.036 10 L CA -1.025 53.815 54.840 0.001 0.000 0.806 10 L CB 1.832 43.894 42.059 0.004 0.000 1.220 10 L HN 0.138 nan 8.230 nan 0.000 0.429 11 V N -0.930 118.985 119.914 0.000 0.000 3.160 11 V HA 0.619 4.738 4.120 -0.002 0.000 0.310 11 V C -0.172 175.925 176.094 0.004 0.000 1.181 11 V CA -0.635 61.667 62.300 0.003 0.000 1.047 11 V CB 1.945 33.768 31.823 0.000 0.000 1.068 11 V HN 0.641 nan 8.190 nan 0.000 0.441 12 T N 3.643 118.202 114.554 0.009 0.000 2.856 12 T HA 0.712 5.061 4.350 -0.002 0.000 0.292 12 T C -0.068 174.638 174.700 0.010 0.000 0.980 12 T CA 0.080 62.185 62.100 0.008 0.000 1.091 12 T CB 0.562 69.436 68.868 0.010 0.000 0.936 12 T HN 0.966 nan 8.240 nan 0.000 0.503 13 I N 0.178 120.751 120.570 0.005 0.000 2.892 13 I HA 0.793 4.962 4.170 -0.002 0.000 0.306 13 I C -0.682 175.436 176.117 0.001 0.000 1.078 13 I CA -1.494 59.810 61.300 0.006 0.000 1.032 13 I CB 2.424 40.424 38.000 0.001 0.000 1.229 13 I HN 0.419 nan 8.210 nan 0.000 0.435 14 R N 4.822 125.324 120.500 0.003 0.000 2.439 14 R HA 0.755 5.094 4.340 -0.002 0.000 0.310 14 R C -1.837 174.458 176.300 -0.008 0.000 0.955 14 R CA -0.639 55.459 56.100 -0.003 0.000 0.853 14 R CB 1.840 32.140 30.300 0.001 0.000 1.171 14 R HN 0.905 nan 8.270 nan 0.000 0.449 15 I N 3.198 123.757 120.570 -0.018 0.000 2.571 15 I HA 0.404 4.573 4.170 -0.002 0.000 0.289 15 I C 0.265 176.360 176.117 -0.036 0.000 1.115 15 I CA 0.019 61.303 61.300 -0.027 0.000 1.045 15 I CB 1.975 39.952 38.000 -0.038 0.000 1.238 15 I HN 0.882 nan 8.210 nan 0.000 0.424 16 G N 4.711 113.490 108.800 -0.035 0.000 2.273 16 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.280 16 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.280 16 G C 1.028 175.912 174.900 -0.026 0.000 1.047 16 G CA 0.459 45.536 45.100 -0.037 0.000 0.869 16 G HN 2.132 nan 8.290 nan 0.000 0.502 17 G N -2.024 106.765 108.800 -0.018 0.000 2.168 17 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.263 17 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.263 17 G C 0.221 175.113 174.900 -0.014 0.000 0.977 17 G CA 1.215 46.307 45.100 -0.013 0.000 0.659 17 G HN 1.164 nan 8.290 nan 0.000 0.533 18 Q N -0.636 119.153 119.800 -0.018 0.000 2.309 18 Q HA 0.682 5.021 4.340 -0.002 0.000 0.264 18 Q C 0.064 176.055 176.000 -0.015 0.000 1.008 18 Q CA -0.783 55.009 55.803 -0.018 0.000 0.853 18 Q CB 1.797 30.520 28.738 -0.024 0.000 1.314 18 Q HN 0.317 nan 8.270 nan 0.000 0.448 19 L N 2.630 123.847 121.223 -0.011 0.000 2.276 19 L HA 0.504 4.843 4.340 -0.002 0.000 0.286 19 L C -0.197 176.667 176.870 -0.009 0.000 1.061 19 L CA -0.164 54.671 54.840 -0.007 0.000 0.807 19 L CB 0.662 42.719 42.059 -0.004 0.000 1.177 19 L HN 0.437 nan 8.230 nan 0.000 0.429 20 K N 2.331 122.725 120.400 -0.009 0.000 2.509 20 K HA 0.438 4.757 4.320 -0.002 0.000 0.266 20 K C -1.169 175.427 176.600 -0.007 0.000 0.987 20 K CA -0.976 55.305 56.287 -0.011 0.000 0.868 20 K CB 2.568 35.058 32.500 -0.017 0.000 1.421 20 K HN 0.417 nan 8.250 nan 0.000 0.444 21 E N 0.958 121.154 120.200 -0.007 0.000 2.227 21 E HA 0.466 4.815 4.350 -0.002 0.000 0.282 21 E C -1.032 175.564 176.600 -0.007 0.000 1.015 21 E CA -0.453 55.944 56.400 -0.005 0.000 0.823 21 E CB 1.826 31.523 29.700 -0.004 0.000 1.081 21 E HN 0.589 nan 8.360 nan 0.000 0.396 22 A N 2.937 125.753 122.820 -0.007 0.000 2.454 22 A HA 0.509 4.828 4.320 -0.002 0.000 0.302 22 A C -1.290 176.288 177.584 -0.010 0.000 1.079 22 A CA -0.755 51.277 52.037 -0.009 0.000 0.731 22 A CB 1.241 20.235 19.000 -0.010 0.000 1.299 22 A HN 0.457 nan 8.150 nan 0.000 0.413 23 L N 2.058 123.274 121.223 -0.012 0.000 2.265 23 L HA 0.489 4.828 4.340 -0.002 0.000 0.288 23 L C -0.655 176.204 176.870 -0.017 0.000 1.058 23 L CA -0.204 54.628 54.840 -0.014 0.000 0.809 23 L CB 0.551 42.601 42.059 -0.015 0.000 1.179 23 L HN 0.585 nan 8.230 nan 0.000 0.429 24 L N 5.098 126.309 121.223 -0.019 0.000 2.385 24 L HA 0.239 4.578 4.340 -0.002 0.000 0.281 24 L C -0.375 176.480 176.870 -0.025 0.000 1.106 24 L CA -0.015 54.811 54.840 -0.023 0.000 0.856 24 L CB 0.223 42.265 42.059 -0.027 0.000 1.186 24 L HN 0.603 nan 8.230 nan 0.000 0.453 25 D N 2.134 122.520 120.400 -0.024 0.000 2.464 25 D HA 0.101 4.740 4.640 -0.002 0.000 0.243 25 D C 1.257 177.542 176.300 -0.024 0.000 1.104 25 D CA -0.400 53.584 54.000 -0.026 0.000 0.883 25 D CB 1.405 42.189 40.800 -0.026 0.000 1.050 25 D HN 0.576 nan 8.370 nan 0.000 0.524 26 T N -0.211 114.327 114.554 -0.026 0.000 2.977 26 T HA -0.024 4.325 4.350 -0.002 0.000 0.271 26 T C 1.743 176.431 174.700 -0.021 0.000 1.105 26 T CA 0.800 62.888 62.100 -0.021 0.000 1.116 26 T CB 0.022 68.879 68.868 -0.019 0.000 0.878 26 T HN 0.306 nan 8.240 nan 0.000 0.509 27 G N 0.805 109.588 108.800 -0.027 0.000 2.712 27 G HA2 0.460 4.419 3.960 -0.002 0.000 0.212 27 G HA3 0.460 4.419 3.960 -0.002 0.000 0.212 27 G C 0.540 175.423 174.900 -0.029 0.000 1.142 27 G CA 0.059 45.142 45.100 -0.029 0.000 0.789 27 G HN 0.825 nan 8.290 nan 0.000 0.535 28 A N 0.528 123.332 122.820 -0.027 0.000 2.289 28 A HA 0.504 4.823 4.320 -0.002 0.000 0.298 28 A C 0.704 178.278 177.584 -0.018 0.000 1.208 28 A CA -0.437 51.584 52.037 -0.026 0.000 0.845 28 A CB 0.695 19.680 19.000 -0.026 0.000 1.125 28 A HN 0.085 nan 8.150 nan 0.000 0.517 29 D N 0.904 121.294 120.400 -0.017 0.000 2.234 29 D HA -0.014 4.625 4.640 -0.002 0.000 0.205 29 D C -0.034 176.266 176.300 -0.001 0.000 0.962 29 D CA 1.255 55.251 54.000 -0.007 0.000 0.855 29 D CB 0.348 41.146 40.800 -0.004 0.000 0.951 29 D HN 0.607 nan 8.370 nan 0.000 0.500 30 D N -0.410 119.988 120.400 -0.003 0.000 2.525 30 D HA 0.287 4.926 4.640 -0.002 0.000 0.249 30 D C -0.288 176.013 176.300 0.002 0.000 1.072 30 D CA -0.311 53.692 54.000 0.006 0.000 1.067 30 D CB 1.549 42.356 40.800 0.012 0.000 1.282 30 D HN -0.282 nan 8.370 nan 0.000 0.587 31 T N 0.437 114.996 114.554 0.009 0.000 2.794 31 T HA 0.498 4.847 4.350 -0.002 0.000 0.280 31 T C -0.327 174.377 174.700 0.007 0.000 0.987 31 T CA -0.518 61.585 62.100 0.005 0.000 0.993 31 T CB 1.186 70.060 68.868 0.010 0.000 0.939 31 T HN 0.029 nan 8.240 nan 0.000 0.449 32 V N 5.102 125.015 119.914 -0.003 0.000 2.531 32 V HA 0.532 4.650 4.120 -0.002 0.000 0.301 32 V C -0.460 175.627 176.094 -0.013 0.000 1.034 32 V CA -0.845 61.452 62.300 -0.005 0.000 0.865 32 V CB 1.570 33.386 31.823 -0.012 0.000 0.995 32 V HN 0.721 nan 8.190 nan 0.000 0.424 33 L N 3.480 124.694 121.223 -0.016 0.000 2.333 33 L HA 0.606 4.945 4.340 -0.002 0.000 0.269 33 L C 0.541 177.391 176.870 -0.032 0.000 1.010 33 L CA -0.805 54.019 54.840 -0.027 0.000 0.818 33 L CB 2.025 44.060 42.059 -0.040 0.000 1.306 33 L HN 0.811 nan 8.230 nan 0.000 0.430 34 E N 0.577 120.757 120.200 -0.033 0.000 2.418 34 E HA -0.008 4.341 4.350 -0.002 0.000 0.261 34 E C -0.434 176.140 176.600 -0.044 0.000 1.070 34 E CA -0.672 55.707 56.400 -0.034 0.000 0.931 34 E CB 0.705 30.387 29.700 -0.029 0.000 0.954 34 E HN 0.430 nan 8.360 nan 0.000 0.439 35 E N 2.801 122.975 120.200 -0.043 0.000 2.765 35 E HA -0.073 4.276 4.350 -0.002 0.000 0.256 35 E C -0.495 176.071 176.600 -0.056 0.000 0.935 35 E CA 0.925 57.294 56.400 -0.051 0.000 0.954 35 E CB 0.102 29.776 29.700 -0.043 0.000 0.908 35 E HN 0.557 nan 8.360 nan 0.000 0.500 36 M N 2.609 122.164 119.600 -0.074 0.000 2.534 36 M HA 0.417 4.895 4.480 -0.002 0.000 0.280 36 M C -1.049 175.194 176.300 -0.094 0.000 1.217 36 M CA -0.929 54.323 55.300 -0.080 0.000 0.893 36 M CB 1.589 34.134 32.600 -0.092 0.000 1.730 36 M HN 0.118 nan 8.290 nan 0.000 0.483 37 N N 2.542 121.200 118.700 -0.069 0.000 3.298 37 N HA 0.273 5.012 4.740 -0.002 0.000 0.292 37 N C -1.317 174.153 175.510 -0.067 0.000 1.271 37 N CA -0.144 52.879 53.050 -0.045 0.000 1.184 37 N CB 0.022 38.505 38.487 -0.008 0.000 1.452 37 N HN 0.539 nan 8.380 nan 0.000 0.534 38 L N 2.860 123.974 121.223 -0.181 0.000 2.426 38 L HA 0.359 4.698 4.340 -0.002 0.000 0.271 38 L C -1.451 175.403 176.870 -0.026 0.000 1.169 38 L CA -1.509 53.179 54.840 -0.253 0.000 0.836 38 L CB 0.027 41.650 42.059 -0.726 0.000 1.112 38 L HN 0.285 nan 8.230 nan 0.000 0.465 39 P HA 0.552 nan 4.420 nan 0.000 0.278 39 P C -0.328 177.129 177.300 0.261 0.000 1.258 39 P CA -0.204 62.985 63.100 0.147 0.000 0.811 39 P CB 1.557 33.305 31.700 0.080 0.000 1.063 40 G N 0.480 109.440 108.800 0.266 0.000 2.497 40 G HA2 0.003 3.961 3.960 -0.002 0.000 0.686 40 G HA3 0.003 3.961 3.960 -0.002 0.000 0.686 40 G C -0.815 174.243 174.900 0.264 0.000 1.288 40 G CA -0.780 44.476 45.100 0.261 0.000 0.899 40 G HN 0.895 nan 8.290 nan 0.000 0.608 41 R N -0.368 120.189 120.500 0.096 0.000 2.528 41 R HA 0.809 5.148 4.340 -0.002 0.000 0.271 41 R C 0.274 176.485 176.300 -0.148 0.000 1.056 41 R CA -0.325 55.710 56.100 -0.109 0.000 1.117 41 R CB 1.171 31.385 30.300 -0.143 0.000 1.085 41 R HN 1.221 nan 8.270 nan 0.000 0.530 42 W N -0.394 120.729 121.300 -0.295 0.000 3.025 42 W HA 0.492 5.152 4.660 0.001 0.000 0.343 42 W C -1.706 174.668 176.519 -0.242 0.000 1.246 42 W CA -1.239 55.840 57.345 -0.444 0.000 1.178 42 W CB 0.924 29.825 29.460 -0.931 0.000 1.463 42 W HN 0.519 nan 8.180 nan 0.000 0.578 43 K N 1.025 121.542 120.400 0.196 0.000 2.318 43 K HA 0.581 4.900 4.320 -0.002 0.000 0.249 43 K C -2.817 173.993 176.600 0.351 0.000 0.942 43 K CA -1.837 54.541 56.287 0.152 0.000 0.808 43 K CB 2.343 34.868 32.500 0.043 0.000 1.189 43 K HN -0.120 nan 8.250 nan 0.000 0.428 44 P HA 0.172 nan 4.420 nan 0.000 0.274 44 P C -1.169 176.212 177.300 0.136 0.000 1.231 44 P CA -0.441 62.816 63.100 0.262 0.000 0.790 44 P CB 0.676 32.515 31.700 0.232 0.000 0.951 45 K N 1.558 122.019 120.400 0.102 0.000 2.587 45 K HA 0.494 4.813 4.320 -0.002 0.000 0.276 45 K C -1.559 175.097 176.600 0.092 0.000 0.956 45 K CA -0.658 55.681 56.287 0.086 0.000 0.857 45 K CB 1.245 33.794 32.500 0.082 0.000 1.431 45 K HN 0.306 nan 8.250 nan 0.000 0.420 46 M N 4.887 124.559 119.600 0.120 0.000 2.294 46 M HA 0.468 4.947 4.480 -0.002 0.000 0.335 46 M C -0.320 176.149 176.300 0.282 0.000 1.079 46 M CA -0.737 54.684 55.300 0.201 0.000 0.982 46 M CB 0.898 33.605 32.600 0.178 0.000 1.651 46 M HN 0.556 nan 8.290 nan 0.000 0.437 47 I N -0.443 120.269 120.570 0.237 0.000 2.608 47 I HA 0.920 5.089 4.170 -0.002 0.000 0.295 47 I C 0.012 175.960 176.117 -0.282 0.000 1.049 47 I CA -0.916 60.417 61.300 0.056 0.000 1.063 47 I CB 2.224 40.221 38.000 -0.005 0.000 1.248 47 I HN 0.652 nan 8.210 nan 0.000 0.424 48 G N 2.652 110.996 108.800 -0.761 0.000 2.388 48 G HA2 0.706 4.665 3.960 -0.002 0.000 0.330 48 G HA3 0.706 4.665 3.960 -0.002 0.000 0.330 48 G C -0.403 174.168 174.900 -0.548 0.000 1.142 48 G CA -0.525 43.807 45.100 -1.279 0.000 0.908 48 G HN 1.039 nan 8.290 nan 0.000 0.473 49 G N 0.112 108.676 108.800 -0.394 0.000 3.262 49 G HA2 0.499 4.458 3.960 -0.002 0.000 0.229 49 G HA3 0.499 4.458 3.960 -0.002 0.000 0.229 49 G C -0.583 174.218 174.900 -0.164 0.000 1.280 49 G CA -0.852 44.121 45.100 -0.212 0.000 0.951 49 G HN 0.517 nan 8.290 nan 0.000 0.589 50 I N 1.584 122.093 120.570 -0.101 0.000 2.452 50 I HA 0.352 4.521 4.170 -0.002 0.000 0.287 50 I C 1.493 177.578 176.117 -0.054 0.000 1.079 50 I CA 1.705 62.965 61.300 -0.067 0.000 1.387 50 I CB 0.139 38.110 38.000 -0.048 0.000 1.404 50 I HN 1.104 nan 8.210 nan 0.000 0.522 51 G N 4.490 113.268 108.800 -0.038 0.000 2.254 51 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.225 51 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.225 51 G C 0.453 175.355 174.900 0.003 0.000 1.003 51 G CA 0.097 45.188 45.100 -0.015 0.000 0.622 51 G HN 1.375 nan 8.290 nan 0.000 0.507 52 G N -1.383 107.402 108.800 -0.025 0.000 2.350 52 G HA2 0.519 4.478 3.960 -0.002 0.000 0.276 52 G HA3 0.519 4.478 3.960 -0.002 0.000 0.276 52 G C -1.310 173.555 174.900 -0.058 0.000 1.313 52 G CA -0.234 44.895 45.100 0.047 0.000 0.903 52 G HN 0.858 nan 8.290 nan 0.000 0.490 53 F N 0.617 120.567 119.950 -0.000 0.000 2.492 53 F HA 0.797 5.323 4.527 -0.002 0.000 0.327 53 F C 0.859 176.659 175.800 -0.001 0.000 1.079 53 F CA -0.685 57.315 58.000 0.000 0.000 0.967 53 F CB 1.944 40.945 39.000 0.002 0.000 1.169 53 F HN 0.575 nan 8.300 nan 0.000 0.472 54 I N -0.320 120.340 120.570 0.150 0.000 2.689 54 I HA 0.548 4.717 4.170 -0.002 0.000 0.299 54 I C -0.991 175.183 176.117 0.095 0.000 1.059 54 I CA -1.101 60.252 61.300 0.089 0.000 1.055 54 I CB 2.108 40.126 38.000 0.029 0.000 1.243 54 I HN 0.458 nan 8.210 nan 0.000 0.425 55 K N 4.843 125.282 120.400 0.064 0.000 2.234 55 K HA 0.634 4.953 4.320 -0.002 0.000 0.282 55 K C -0.737 175.872 176.600 0.014 0.000 1.039 55 K CA -0.506 55.811 56.287 0.050 0.000 0.928 55 K CB 1.299 33.820 32.500 0.036 0.000 1.039 55 K HN 0.692 nan 8.250 nan 0.000 0.470 56 V N 0.707 120.627 119.914 0.011 0.000 3.160 56 V HA 0.618 4.737 4.120 -0.002 0.000 0.310 56 V C -1.150 174.907 176.094 -0.062 0.000 1.181 56 V CA -1.277 61.007 62.300 -0.028 0.000 1.047 56 V CB 1.856 33.679 31.823 0.001 0.000 1.068 56 V HN 0.775 nan 8.190 nan 0.000 0.441 57 R N 1.406 121.828 120.500 -0.131 0.000 2.338 57 R HA 0.489 4.828 4.340 -0.002 0.000 0.317 57 R C -0.713 175.567 176.300 -0.034 0.000 0.968 57 R CA -0.455 55.503 56.100 -0.236 0.000 0.849 57 R CB 1.837 31.697 30.300 -0.733 0.000 1.128 57 R HN 0.886 nan 8.270 nan 0.000 0.448 58 Q N 3.545 123.359 119.800 0.023 0.000 2.331 58 Q HA 0.188 4.527 4.340 -0.002 0.000 0.257 58 Q C -1.425 174.586 176.000 0.018 0.000 0.957 58 Q CA -0.395 55.452 55.803 0.075 0.000 0.923 58 Q CB 0.684 29.472 28.738 0.082 0.000 1.212 58 Q HN 0.512 nan 8.270 nan 0.000 0.443 59 Y N 2.633 122.998 120.300 0.108 0.000 2.335 59 Y HA 0.294 4.843 4.550 -0.003 0.000 0.338 59 Y C -0.053 175.892 175.900 0.076 0.000 0.977 59 Y CA -0.749 57.420 58.100 0.115 0.000 1.114 59 Y CB 1.389 39.901 38.460 0.087 0.000 1.182 59 Y HN 0.595 nan 8.280 nan 0.000 0.463 60 D N 2.079 122.593 120.400 0.189 0.000 2.387 60 D HA 0.124 4.763 4.640 -0.002 0.000 0.255 60 D C -0.126 176.242 176.300 0.115 0.000 1.081 60 D CA -0.217 53.856 54.000 0.123 0.000 0.994 60 D CB 0.798 41.645 40.800 0.079 0.000 1.127 60 D HN 0.459 nan 8.370 nan 0.000 0.513 61 Q N -0.027 119.821 119.800 0.079 0.000 2.416 61 Q HA -0.181 4.158 4.340 -0.002 0.000 0.319 61 Q C -0.468 175.571 176.000 0.065 0.000 1.318 61 Q CA 0.683 56.523 55.803 0.063 0.000 0.915 61 Q CB -1.194 27.576 28.738 0.054 0.000 1.184 61 Q HN 0.364 nan 8.270 nan 0.000 0.444 62 I N 1.169 121.780 120.570 0.068 0.000 2.342 62 I HA 0.257 4.426 4.170 -0.002 0.000 0.291 62 I C -1.880 174.254 176.117 0.029 0.000 1.010 62 I CA -2.458 58.872 61.300 0.049 0.000 1.308 62 I CB 0.867 38.893 38.000 0.042 0.000 1.400 62 I HN -0.130 nan 8.210 nan 0.000 0.488 63 P HA 0.417 nan 4.420 nan 0.000 0.276 63 P C -0.512 176.793 177.300 0.009 0.000 1.235 63 P CA -0.093 63.017 63.100 0.016 0.000 0.772 63 P CB 1.120 32.828 31.700 0.013 0.000 0.871 64 I N 1.057 121.635 120.570 0.013 0.000 2.752 64 I HA 0.358 4.527 4.170 -0.002 0.000 0.295 64 I C -1.112 175.016 176.117 0.019 0.000 1.219 64 I CA -0.862 60.444 61.300 0.010 0.000 1.030 64 I CB 2.275 40.280 38.000 0.008 0.000 1.259 64 I HN 0.204 nan 8.210 nan 0.000 0.423 65 E N 6.959 127.170 120.200 0.019 0.000 2.183 65 E HA 0.588 4.937 4.350 -0.002 0.000 0.271 65 E C -1.513 175.109 176.600 0.037 0.000 0.919 65 E CA -0.747 55.672 56.400 0.032 0.000 0.781 65 E CB 1.861 31.575 29.700 0.024 0.000 1.140 65 E HN 0.498 nan 8.360 nan 0.000 0.402 66 I N 3.681 124.288 120.570 0.061 0.000 2.448 66 I HA 0.196 4.364 4.170 -0.002 0.000 0.281 66 I C -0.440 175.733 176.117 0.092 0.000 1.027 66 I CA -0.789 60.541 61.300 0.051 0.000 1.111 66 I CB 1.338 39.353 38.000 0.025 0.000 1.236 66 I HN 0.684 nan 8.210 nan 0.000 0.452 67 C N 5.394 124.740 119.300 0.077 0.000 4.056 67 C HA -0.147 4.312 4.460 -0.002 0.000 0.302 67 C C 1.700 176.812 174.990 0.202 0.000 1.356 67 C CA 0.720 59.805 59.018 0.111 0.000 2.074 67 C CB -2.442 25.351 27.740 0.089 0.000 1.328 67 C HN 1.321 nan 8.230 nan 0.000 0.684 68 G N -0.462 108.405 108.800 0.111 0.000 2.196 68 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.268 68 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.268 68 G C -0.281 174.609 174.900 -0.015 0.000 0.975 68 G CA 0.956 46.082 45.100 0.043 0.000 0.648 68 G HN 0.947 nan 8.290 nan 0.000 0.538 69 H N 0.667 119.738 119.070 0.002 0.000 2.556 69 H HA 0.531 5.086 4.556 -0.001 0.000 0.310 69 H C 0.486 175.815 175.328 0.002 0.000 1.057 69 H CA -0.383 55.666 56.048 0.002 0.000 1.264 69 H CB 0.880 30.644 29.762 0.003 0.000 1.404 69 H HN 0.268 nan 8.280 nan 0.000 0.462 70 K N 2.131 122.568 120.400 0.063 0.000 2.270 70 K HA 0.650 4.969 4.320 -0.002 0.000 0.276 70 K C -0.379 176.253 176.600 0.053 0.000 1.023 70 K CA -0.333 55.980 56.287 0.043 0.000 0.955 70 K CB 1.036 33.544 32.500 0.014 0.000 0.975 70 K HN 0.658 nan 8.250 nan 0.000 0.471 71 A N 2.749 125.594 122.820 0.041 0.000 2.602 71 A HA 0.762 5.081 4.320 -0.002 0.000 0.290 71 A C -1.687 175.914 177.584 0.028 0.000 1.114 71 A CA -0.758 51.301 52.037 0.037 0.000 0.683 71 A CB 1.346 20.369 19.000 0.039 0.000 1.281 71 A HN 0.728 nan 8.150 nan 0.000 0.416 72 I N -0.012 120.574 120.570 0.028 0.000 2.680 72 I HA 0.682 4.851 4.170 -0.002 0.000 0.291 72 I C -0.132 176.004 176.117 0.031 0.000 1.244 72 I CA 0.401 61.718 61.300 0.028 0.000 1.042 72 I CB 1.956 39.972 38.000 0.027 0.000 1.277 72 I HN 1.439 nan 8.210 nan 0.000 0.423 73 G N 3.809 112.631 108.800 0.036 0.000 2.435 73 G HA2 0.291 4.250 3.960 -0.002 0.000 0.296 73 G HA3 0.291 4.250 3.960 -0.002 0.000 0.296 73 G C -1.353 173.579 174.900 0.054 0.000 1.240 73 G CA -0.452 44.673 45.100 0.040 0.000 0.872 73 G HN 0.449 nan 8.290 nan 0.000 0.480 74 T N 0.656 115.243 114.554 0.055 0.000 2.869 74 T HA 0.533 4.882 4.350 -0.002 0.000 0.295 74 T C 0.141 174.884 174.700 0.072 0.000 0.987 74 T CA 0.245 62.389 62.100 0.073 0.000 1.109 74 T CB 1.021 69.927 68.868 0.063 0.000 0.932 74 T HN 1.511 nan 8.240 nan 0.000 0.518 75 V N 2.075 122.051 119.914 0.103 0.000 2.760 75 V HA 0.682 4.801 4.120 -0.002 0.000 0.309 75 V C -0.866 175.305 176.094 0.128 0.000 1.077 75 V CA -1.185 61.167 62.300 0.086 0.000 0.910 75 V CB 1.418 33.274 31.823 0.054 0.000 1.008 75 V HN 0.744 nan 8.190 nan 0.000 0.424 76 L N 4.318 125.591 121.223 0.083 0.000 2.322 76 L HA 0.789 5.128 4.340 -0.002 0.000 0.279 76 L C -0.588 176.317 176.870 0.058 0.000 1.036 76 L CA -0.884 54.006 54.840 0.083 0.000 0.807 76 L CB 1.928 44.015 42.059 0.047 0.000 1.226 76 L HN 0.540 nan 8.230 nan 0.000 0.433 77 V N 1.723 121.675 119.914 0.062 0.000 2.487 77 V HA 0.920 5.039 4.120 -0.002 0.000 0.298 77 V C 0.280 176.355 176.094 -0.032 0.000 1.028 77 V CA -0.269 62.036 62.300 0.008 0.000 0.860 77 V CB 1.439 33.269 31.823 0.013 0.000 0.991 77 V HN 0.999 nan 8.190 nan 0.000 0.427 78 G N 4.708 113.486 108.800 -0.036 0.000 2.488 78 G HA2 0.523 4.482 3.960 -0.002 0.000 0.301 78 G HA3 0.523 4.482 3.960 -0.002 0.000 0.301 78 G C -3.187 171.694 174.900 -0.033 0.000 1.339 78 G CA -0.693 44.383 45.100 -0.041 0.000 0.803 78 G HN 0.398 nan 8.290 nan 0.000 0.482 79 P HA 0.182 nan 4.420 nan 0.000 0.241 79 P C -0.040 177.249 177.300 -0.018 0.000 1.760 79 P CA 0.407 63.494 63.100 -0.021 0.000 1.081 79 P CB 0.047 31.738 31.700 -0.016 0.000 1.975 80 T N 2.570 117.112 114.554 -0.021 0.000 2.837 80 T HA 0.331 4.680 4.350 -0.002 0.000 0.285 80 T C -1.165 173.524 174.700 -0.019 0.000 0.984 80 T CA -2.344 59.743 62.100 -0.021 0.000 1.049 80 T CB 1.007 69.862 68.868 -0.022 0.000 0.947 80 T HN 0.071 nan 8.240 nan 0.000 0.472 81 P HA 0.060 nan 4.420 nan 0.000 0.222 81 P C 0.478 177.769 177.300 -0.016 0.000 1.147 81 P CA 0.763 63.853 63.100 -0.016 0.000 0.790 81 P CB 0.273 31.965 31.700 -0.015 0.000 0.780 82 T N -0.827 113.717 114.554 -0.018 0.000 2.853 82 T HA 0.279 4.628 4.350 -0.002 0.000 0.311 82 T C -1.031 173.658 174.700 -0.018 0.000 1.307 82 T CA -0.842 61.248 62.100 -0.017 0.000 1.019 82 T CB 0.929 69.787 68.868 -0.015 0.000 1.264 82 T HN -0.237 nan 8.240 nan 0.000 0.497 83 N N 1.566 120.256 118.700 -0.018 0.000 2.520 83 N HA 0.445 5.183 4.740 -0.002 0.000 0.273 83 N C -0.853 174.647 175.510 -0.017 0.000 1.155 83 N CA -0.056 52.983 53.050 -0.018 0.000 0.967 83 N CB 1.383 39.859 38.487 -0.018 0.000 1.092 83 N HN 0.420 nan 8.380 nan 0.000 0.457 84 V N 3.252 123.156 119.914 -0.017 0.000 2.525 84 V HA 0.336 4.455 4.120 -0.002 0.000 0.299 84 V C -0.127 175.959 176.094 -0.013 0.000 1.034 84 V CA -0.833 61.457 62.300 -0.017 0.000 0.863 84 V CB 1.929 33.740 31.823 -0.020 0.000 0.999 84 V HN 0.421 nan 8.190 nan 0.000 0.423 85 I N 4.401 124.963 120.570 -0.013 0.000 2.297 85 I HA 0.473 4.642 4.170 -0.002 0.000 0.291 85 I C 1.044 177.154 176.117 -0.012 0.000 1.033 85 I CA 0.421 61.715 61.300 -0.010 0.000 1.253 85 I CB 0.953 38.946 38.000 -0.011 0.000 1.396 85 I HN 0.737 nan 8.210 nan 0.000 0.476 86 G N 5.892 114.688 108.800 -0.008 0.000 2.543 86 G HA2 0.316 4.274 3.960 -0.002 0.000 0.290 86 G HA3 0.316 4.274 3.960 -0.002 0.000 0.290 86 G C 0.935 175.832 174.900 -0.006 0.000 1.310 86 G CA -0.493 44.602 45.100 -0.008 0.000 1.025 86 G HN 0.582 nan 8.290 nan 0.000 0.502 87 R N 0.153 120.649 120.500 -0.005 0.000 2.120 87 R HA -0.133 4.205 4.340 -0.002 0.000 0.234 87 R C 2.417 178.718 176.300 0.002 0.000 1.123 87 R CA 1.410 57.508 56.100 -0.003 0.000 0.975 87 R CB -0.211 30.087 30.300 -0.002 0.000 0.866 87 R HN 0.715 nan 8.270 nan 0.000 0.446 88 N N 1.273 119.976 118.700 0.006 0.000 2.205 88 N HA -0.200 4.539 4.740 -0.002 0.000 0.186 88 N C 1.543 177.060 175.510 0.011 0.000 1.015 88 N CA 1.476 54.533 53.050 0.011 0.000 0.862 88 N CB -0.262 38.235 38.487 0.016 0.000 0.986 88 N HN 0.305 nan 8.380 nan 0.000 0.429 89 L N -0.242 120.986 121.223 0.008 0.000 2.357 89 L HA 0.204 4.543 4.340 -0.002 0.000 0.211 89 L C 2.438 179.309 176.870 0.002 0.000 1.075 89 L CA 0.038 54.883 54.840 0.009 0.000 0.830 89 L CB -0.156 41.909 42.059 0.009 0.000 0.996 89 L HN 0.002 nan 8.230 nan 0.000 0.467 90 L N 0.172 121.392 121.223 -0.006 0.000 2.083 90 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 90 L C 2.813 179.676 176.870 -0.013 0.000 1.083 90 L CA 1.965 56.795 54.840 -0.016 0.000 0.752 90 L CB -0.947 41.101 42.059 -0.018 0.000 0.899 90 L HN 0.436 nan 8.230 nan 0.000 0.433 91 T N -3.749 110.803 114.554 -0.004 0.000 2.833 91 T HA -0.193 4.156 4.350 -0.002 0.000 0.269 91 T C 1.832 176.536 174.700 0.006 0.000 1.054 91 T CA 0.744 62.844 62.100 0.000 0.000 1.135 91 T CB -0.232 68.639 68.868 0.004 0.000 0.869 91 T HN 0.228 nan 8.240 nan 0.000 0.466 92 Q N 1.558 121.365 119.800 0.011 0.000 2.170 92 Q HA 0.075 4.413 4.340 -0.002 0.000 0.203 92 Q C 2.297 178.316 176.000 0.032 0.000 0.976 92 Q CA 1.096 56.912 55.803 0.021 0.000 0.858 92 Q CB -0.542 28.211 28.738 0.025 0.000 0.907 92 Q HN 0.913 nan 8.270 nan 0.000 0.433 93 I N -3.831 116.749 120.570 0.017 0.000 3.855 93 I HA 0.414 4.583 4.170 -0.002 0.000 0.327 93 I C 0.700 176.806 176.117 -0.019 0.000 1.359 93 I CA 0.255 61.564 61.300 0.015 0.000 1.142 93 I CB -0.321 37.646 38.000 -0.054 0.000 1.041 93 I HN 0.082 nan 8.210 nan 0.000 0.403 94 G N 1.735 110.533 108.800 -0.003 0.000 2.305 94 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.287 94 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.287 94 G C 0.245 175.127 174.900 -0.030 0.000 1.036 94 G CA 0.273 45.368 45.100 -0.007 0.000 0.887 94 G HN 0.674 nan 8.290 nan 0.000 0.505 95 C N 1.659 120.934 119.300 -0.042 0.000 2.585 95 C HA 0.814 5.273 4.460 -0.002 0.000 0.406 95 C C 1.183 176.158 174.990 -0.025 0.000 1.312 95 C CA 0.627 59.617 59.018 -0.047 0.000 1.924 95 C CB -0.240 27.467 27.740 -0.055 0.000 2.578 95 C HN 1.074 nan 8.230 nan 0.000 0.580 96 T N 4.387 118.928 114.554 -0.021 0.000 2.916 96 T HA 0.650 4.999 4.350 -0.002 0.000 0.292 96 T C -0.991 173.711 174.700 0.003 0.000 1.064 96 T CA -0.876 61.220 62.100 -0.008 0.000 1.011 96 T CB 1.361 70.223 68.868 -0.010 0.000 1.152 96 T HN 0.518 nan 8.240 nan 0.000 0.510 97 L N 2.040 123.277 121.223 0.024 0.000 2.307 97 L HA 0.666 5.005 4.340 -0.002 0.000 0.284 97 L C -1.084 175.838 176.870 0.086 0.000 1.023 97 L CA -0.398 54.478 54.840 0.060 0.000 0.810 97 L CB 1.046 43.156 42.059 0.084 0.000 1.231 97 L HN 0.855 nan 8.230 nan 0.000 0.423 98 N N 4.583 123.349 118.700 0.109 0.000 2.260 98 N HA 0.790 5.529 4.740 -0.002 0.000 0.293 98 N C -1.255 174.376 175.510 0.202 0.000 1.058 98 N CA -0.464 52.633 53.050 0.077 0.000 0.824 98 N CB 1.888 40.379 38.487 0.007 0.000 1.551 98 N HN 0.410 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 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