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 1ztz_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK 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 0.000 177.293 177.300 -0.011 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 Q N 0.814 120.618 119.800 0.007 0.000 2.341 2 Q HA 0.668 5.009 4.340 0.002 0.000 0.268 2 Q C -1.277 174.735 176.000 0.020 0.000 1.013 2 Q CA -0.601 55.209 55.803 0.011 0.000 0.798 2 Q CB 1.003 29.754 28.738 0.023 0.000 1.253 2 Q HN 0.382 nan 8.270 nan 0.000 0.457 3 I N 3.856 124.433 120.570 0.012 0.000 2.362 3 I HA 0.266 4.437 4.170 0.002 0.000 0.289 3 I C 0.474 176.600 176.117 0.016 0.000 0.994 3 I CA -0.640 60.671 61.300 0.018 0.000 1.158 3 I CB 1.926 39.928 38.000 0.004 0.000 1.315 3 I HN 0.695 nan 8.210 nan 0.000 0.451 4 T N 3.715 118.299 114.554 0.049 0.000 2.788 4 T HA 0.406 4.757 4.350 0.002 0.000 0.287 4 T C 0.552 175.224 174.700 -0.045 0.000 1.007 4 T CA -0.509 61.605 62.100 0.023 0.000 1.005 4 T CB 1.096 70.096 68.868 0.219 0.000 1.012 4 T HN 0.485 nan 8.240 nan 0.000 0.530 5 L N -0.218 120.862 121.223 -0.237 0.000 2.857 5 L HA 0.310 4.651 4.340 0.002 0.000 0.249 5 L C 1.387 178.114 176.870 -0.238 0.000 1.172 5 L CA -0.553 54.150 54.840 -0.228 0.000 0.980 5 L CB -0.225 41.678 42.059 -0.261 0.000 1.299 5 L HN 0.773 nan 8.230 nan 0.000 0.535 6 W N 1.384 122.678 121.300 -0.010 0.000 2.342 6 W HA -0.125 4.535 4.660 -0.001 0.000 0.297 6 W C 1.128 177.641 176.519 -0.010 0.000 1.213 6 W CA 0.683 58.022 57.345 -0.010 0.000 1.251 6 W CB 0.074 29.530 29.460 -0.007 0.000 1.136 6 W HN 0.006 nan 8.180 nan 0.000 0.526 7 K N -0.056 120.467 120.400 0.205 0.000 2.295 7 K HA 0.408 4.729 4.320 0.002 0.000 0.239 7 K C -0.203 176.428 176.600 0.052 0.000 0.991 7 K CA -1.178 55.176 56.287 0.113 0.000 0.845 7 K CB 1.249 33.811 32.500 0.103 0.000 1.197 7 K HN -0.320 nan 8.250 nan 0.000 0.441 8 R N 2.243 122.762 120.500 0.032 0.000 2.494 8 R HA -0.026 4.315 4.340 0.002 0.000 0.291 8 R C -1.936 174.372 176.300 0.013 0.000 0.953 8 R CA -0.723 55.385 56.100 0.012 0.000 1.098 8 R CB -0.215 30.091 30.300 0.010 0.000 0.911 8 R HN 0.307 nan 8.270 nan 0.000 0.407 9 P HA 0.015 nan 4.420 nan 0.000 0.241 9 P C -0.728 176.574 177.300 0.002 0.000 1.760 9 P CA 0.344 63.445 63.100 0.001 0.000 1.081 9 P CB 0.121 31.814 31.700 -0.012 0.000 1.975 10 L N 3.179 124.407 121.223 0.008 0.000 2.275 10 L HA 0.427 4.768 4.340 0.002 0.000 0.288 10 L C 0.767 177.642 176.870 0.009 0.000 1.046 10 L CA -0.834 54.010 54.840 0.007 0.000 0.805 10 L CB 1.656 43.721 42.059 0.009 0.000 1.193 10 L HN 0.099 nan 8.230 nan 0.000 0.426 11 V N -0.484 119.433 119.914 0.006 0.000 3.001 11 V HA 0.567 4.688 4.120 0.002 0.000 0.314 11 V C 0.067 176.166 176.094 0.008 0.000 1.099 11 V CA -0.714 61.590 62.300 0.008 0.000 0.989 11 V CB 1.778 33.604 31.823 0.005 0.000 1.040 11 V HN 0.626 nan 8.190 nan 0.000 0.434 12 T N 4.596 119.156 114.554 0.010 0.000 2.814 12 T HA 0.567 4.918 4.350 0.002 0.000 0.297 12 T C 0.020 174.726 174.700 0.011 0.000 0.956 12 T CA 0.390 62.496 62.100 0.009 0.000 1.123 12 T CB -0.083 68.791 68.868 0.010 0.000 0.902 12 T HN 0.919 nan 8.240 nan 0.000 0.528 13 I N 0.052 120.626 120.570 0.006 0.000 2.603 13 I HA 0.758 4.929 4.170 0.002 0.000 0.300 13 I C -0.445 175.673 176.117 0.002 0.000 1.017 13 I CA -1.299 60.005 61.300 0.007 0.000 1.098 13 I CB 1.894 39.897 38.000 0.004 0.000 1.279 13 I HN 0.306 nan 8.210 nan 0.000 0.437 14 K N 6.012 126.414 120.400 0.003 0.000 2.235 14 K HA 0.745 5.066 4.320 0.002 0.000 0.266 14 K C -1.516 175.077 176.600 -0.012 0.000 0.980 14 K CA -0.672 55.612 56.287 -0.004 0.000 0.849 14 K CB 1.549 34.048 32.500 -0.001 0.000 1.098 14 K HN 0.847 nan 8.250 nan 0.000 0.445 15 I N 3.152 123.708 120.570 -0.023 0.000 2.685 15 I HA 0.323 4.495 4.170 0.002 0.000 0.289 15 I C 0.055 176.141 176.117 -0.051 0.000 1.292 15 I CA 0.068 61.346 61.300 -0.037 0.000 1.050 15 I CB 1.673 39.648 38.000 -0.042 0.000 1.301 15 I HN 0.877 nan 8.210 nan 0.000 0.425 16 G N 4.565 113.329 108.800 -0.060 0.000 2.198 16 G HA2 -0.146 3.815 3.960 0.002 0.000 0.260 16 G HA3 -0.146 3.815 3.960 0.002 0.000 0.260 16 G C 1.048 175.922 174.900 -0.043 0.000 1.025 16 G CA 0.462 45.523 45.100 -0.066 0.000 0.769 16 G HN 2.133 nan 8.290 nan 0.000 0.507 17 G N -1.936 106.846 108.800 -0.031 0.000 2.166 17 G HA2 -0.256 3.705 3.960 0.002 0.000 0.260 17 G HA3 -0.256 3.705 3.960 0.002 0.000 0.260 17 G C 0.231 175.119 174.900 -0.020 0.000 0.986 17 G CA 1.415 46.502 45.100 -0.021 0.000 0.683 17 G HN 1.155 nan 8.290 nan 0.000 0.527 18 Q N -1.116 118.670 119.800 -0.024 0.000 2.351 18 Q HA 0.750 5.091 4.340 0.002 0.000 0.273 18 Q C -0.038 175.953 176.000 -0.016 0.000 1.077 18 Q CA -0.921 54.870 55.803 -0.020 0.000 0.843 18 Q CB 1.857 30.580 28.738 -0.025 0.000 1.367 18 Q HN 0.278 nan 8.270 nan 0.000 0.449 19 L N 1.841 123.057 121.223 -0.011 0.000 2.295 19 L HA 0.550 4.892 4.340 0.002 0.000 0.285 19 L C -0.301 176.564 176.870 -0.008 0.000 1.035 19 L CA -0.623 54.212 54.840 -0.007 0.000 0.806 19 L CB 0.800 42.857 42.059 -0.003 0.000 1.214 19 L HN 0.348 nan 8.230 nan 0.000 0.426 20 K N 2.092 122.488 120.400 -0.008 0.000 2.435 20 K HA 0.479 4.800 4.320 0.002 0.000 0.251 20 K C -1.119 175.479 176.600 -0.003 0.000 0.954 20 K CA -0.993 55.289 56.287 -0.008 0.000 0.820 20 K CB 2.855 35.348 32.500 -0.012 0.000 1.292 20 K HN 0.337 nan 8.250 nan 0.000 0.436 21 E N 0.701 120.899 120.200 -0.003 0.000 2.249 21 E HA 0.564 4.915 4.350 0.002 0.000 0.280 21 E C -1.431 175.169 176.600 -0.000 0.000 1.016 21 E CA -0.314 56.086 56.400 0.000 0.000 0.830 21 E CB 1.401 31.102 29.700 0.001 0.000 1.081 21 E HN 0.653 nan 8.360 nan 0.000 0.395 22 A N 3.399 126.219 122.820 0.001 0.000 2.572 22 A HA 0.570 4.891 4.320 0.002 0.000 0.295 22 A C -1.802 175.782 177.584 0.000 0.000 1.072 22 A CA -0.805 51.232 52.037 0.000 0.000 0.691 22 A CB 1.043 20.043 19.000 -0.000 0.000 1.291 22 A HN 0.562 nan 8.150 nan 0.000 0.404 23 L N 1.986 123.209 121.223 -0.001 0.000 2.265 23 L HA 0.501 4.842 4.340 0.002 0.000 0.288 23 L C -0.660 176.208 176.870 -0.004 0.000 1.058 23 L CA -0.190 54.648 54.840 -0.002 0.000 0.809 23 L CB 0.470 42.528 42.059 -0.003 0.000 1.179 23 L HN 0.578 nan 8.230 nan 0.000 0.429 24 L N 5.203 126.422 121.223 -0.007 0.000 2.407 24 L HA 0.227 4.568 4.340 0.002 0.000 0.282 24 L C -0.406 176.457 176.870 -0.012 0.000 1.110 24 L CA 0.016 54.850 54.840 -0.010 0.000 0.863 24 L CB 0.077 42.127 42.059 -0.014 0.000 1.207 24 L HN 0.617 nan 8.230 nan 0.000 0.454 25 D N 2.072 122.467 120.400 -0.009 0.000 2.454 25 D HA 0.109 4.750 4.640 0.002 0.000 0.247 25 D C 1.202 177.497 176.300 -0.008 0.000 1.129 25 D CA -0.414 53.580 54.000 -0.010 0.000 0.877 25 D CB 1.437 42.233 40.800 -0.007 0.000 1.082 25 D HN 0.546 nan 8.370 nan 0.000 0.537 26 T N -0.239 114.308 114.554 -0.012 0.000 3.035 26 T HA 0.032 4.383 4.350 0.002 0.000 0.268 26 T C 1.765 176.461 174.700 -0.006 0.000 1.109 26 T CA 0.661 62.756 62.100 -0.007 0.000 1.119 26 T CB 0.065 68.928 68.868 -0.008 0.000 0.900 26 T HN 0.295 nan 8.240 nan 0.000 0.503 27 G N 0.862 109.657 108.800 -0.009 0.000 2.712 27 G HA2 0.441 4.402 3.960 0.002 0.000 0.212 27 G HA3 0.441 4.402 3.960 0.002 0.000 0.212 27 G C 0.532 175.430 174.900 -0.003 0.000 1.142 27 G CA 0.077 45.173 45.100 -0.008 0.000 0.789 27 G HN 0.821 nan 8.290 nan 0.000 0.535 28 A N 0.462 123.281 122.820 -0.001 0.000 2.274 28 A HA 0.530 4.851 4.320 0.002 0.000 0.309 28 A C 0.621 178.209 177.584 0.007 0.000 1.226 28 A CA -0.444 51.595 52.037 0.004 0.000 0.853 28 A CB 0.810 19.813 19.000 0.004 0.000 1.146 28 A HN 0.038 nan 8.150 nan 0.000 0.518 29 D N 0.872 121.278 120.400 0.009 0.000 2.183 29 D HA -0.015 4.626 4.640 0.002 0.000 0.203 29 D C 0.136 176.445 176.300 0.015 0.000 0.969 29 D CA 1.571 55.578 54.000 0.012 0.000 0.842 29 D CB 0.283 41.090 40.800 0.013 0.000 0.957 29 D HN 0.627 nan 8.370 nan 0.000 0.484 30 D N -1.238 119.172 120.400 0.017 0.000 2.687 30 D HA 0.365 5.006 4.640 0.002 0.000 0.264 30 D C -0.518 175.794 176.300 0.021 0.000 1.091 30 D CA -0.375 53.638 54.000 0.022 0.000 1.123 30 D CB 1.429 42.244 40.800 0.026 0.000 1.407 30 D HN -0.285 nan 8.370 nan 0.000 0.591 31 T N 0.369 114.938 114.554 0.026 0.000 2.841 31 T HA 0.520 4.871 4.350 0.002 0.000 0.285 31 T C -0.516 174.200 174.700 0.028 0.000 0.991 31 T CA -0.557 61.557 62.100 0.024 0.000 0.966 31 T CB 1.355 70.237 68.868 0.024 0.000 0.962 31 T HN 0.075 nan 8.240 nan 0.000 0.438 32 V N 4.792 124.719 119.914 0.021 0.000 2.540 32 V HA 0.622 4.743 4.120 0.002 0.000 0.302 32 V C -0.690 175.412 176.094 0.012 0.000 1.035 32 V CA -0.932 61.381 62.300 0.021 0.000 0.873 32 V CB 1.700 33.535 31.823 0.019 0.000 0.992 32 V HN 0.713 nan 8.190 nan 0.000 0.428 33 I N 2.936 123.512 120.570 0.010 0.000 2.608 33 I HA 0.396 4.567 4.170 0.002 0.000 0.295 33 I C 0.455 176.567 176.117 -0.009 0.000 1.049 33 I CA -0.724 60.574 61.300 -0.003 0.000 1.063 33 I CB 2.247 40.240 38.000 -0.011 0.000 1.248 33 I HN 0.948 nan 8.210 nan 0.000 0.424 34 E N 4.012 124.205 120.200 -0.013 0.000 2.459 34 E HA -0.030 4.322 4.350 0.002 0.000 0.264 34 E C -0.281 176.302 176.600 -0.027 0.000 1.055 34 E CA -0.244 56.146 56.400 -0.017 0.000 0.957 34 E CB 0.751 30.442 29.700 -0.016 0.000 0.952 34 E HN 0.503 nan 8.360 nan 0.000 0.448 35 E N 1.732 121.914 120.200 -0.029 0.000 2.452 35 E HA 0.075 4.426 4.350 0.002 0.000 0.261 35 E C -0.154 176.419 176.600 -0.045 0.000 0.987 35 E CA 0.512 56.887 56.400 -0.042 0.000 0.926 35 E CB 0.369 30.044 29.700 -0.042 0.000 0.934 35 E HN 0.490 nan 8.360 nan 0.000 0.452 36 M N 0.288 119.852 119.600 -0.060 0.000 2.732 36 M HA 0.344 4.825 4.480 0.002 0.000 0.272 36 M C -1.211 175.038 176.300 -0.084 0.000 1.203 36 M CA -1.018 54.243 55.300 -0.065 0.000 0.841 36 M CB 1.601 34.158 32.600 -0.071 0.000 1.685 36 M HN 0.247 nan 8.290 nan 0.000 0.492 37 S N 1.977 117.634 115.700 -0.072 0.000 2.474 37 S HA 0.711 5.182 4.470 0.002 0.000 0.276 37 S C -0.562 173.957 174.600 -0.135 0.000 1.227 37 S CA -0.661 57.496 58.200 -0.071 0.000 1.050 37 S CB 0.018 63.201 63.200 -0.028 0.000 0.939 37 S HN 0.600 nan 8.310 nan 0.000 0.490 38 L N 3.387 124.476 121.223 -0.223 0.000 2.333 38 L HA 0.601 4.942 4.340 0.002 0.000 0.269 38 L C -2.121 174.680 176.870 -0.116 0.000 1.010 38 L CA -2.527 52.102 54.840 -0.352 0.000 0.818 38 L CB 1.694 43.164 42.059 -0.982 0.000 1.306 38 L HN 0.467 nan 8.230 nan 0.000 0.430 39 P HA 0.248 nan 4.420 nan 0.000 0.271 39 P C 0.272 177.723 177.300 0.251 0.000 1.216 39 P CA 0.409 63.564 63.100 0.092 0.000 0.776 39 P CB 1.111 32.842 31.700 0.051 0.000 0.881 40 G N 0.619 109.579 108.800 0.266 0.000 2.539 40 G HA2 -0.033 3.929 3.960 0.002 0.000 0.256 40 G HA3 -0.033 3.929 3.960 0.002 0.000 0.256 40 G C 0.007 175.121 174.900 0.357 0.000 1.233 40 G CA 0.013 45.267 45.100 0.258 0.000 0.936 40 G HN 0.822 nan 8.290 nan 0.000 0.571 41 R N -0.163 120.448 120.500 0.185 0.000 2.459 41 R HA 0.706 5.047 4.340 0.002 0.000 0.281 41 R C 0.358 176.636 176.300 -0.037 0.000 1.050 41 R CA 0.688 56.766 56.100 -0.036 0.000 1.055 41 R CB 0.472 30.717 30.300 -0.092 0.000 1.045 41 R HN 1.978 nan 8.270 nan 0.000 0.495 42 W N 0.077 121.208 121.300 -0.283 0.000 3.066 42 W HA 0.523 5.184 4.660 0.002 0.000 0.330 42 W C -1.370 174.990 176.519 -0.265 0.000 1.253 42 W CA -1.060 55.995 57.345 -0.484 0.000 1.187 42 W CB 0.915 29.684 29.460 -1.151 0.000 1.434 42 W HN 0.771 nan 8.180 nan 0.000 0.572 43 K N 1.457 121.886 120.400 0.050 0.000 2.318 43 K HA 0.585 4.906 4.320 0.002 0.000 0.249 43 K C -2.748 174.028 176.600 0.292 0.000 0.942 43 K CA -1.941 54.335 56.287 -0.018 0.000 0.808 43 K CB 2.596 35.059 32.500 -0.062 0.000 1.189 43 K HN -0.033 nan 8.250 nan 0.000 0.428 44 P HA 0.159 nan 4.420 nan 0.000 0.271 44 P C -1.206 176.174 177.300 0.134 0.000 1.226 44 P CA -0.224 63.055 63.100 0.298 0.000 0.765 44 P CB 0.822 32.650 31.700 0.214 0.000 0.835 45 K N 2.641 123.105 120.400 0.107 0.000 2.444 45 K HA 0.685 5.006 4.320 0.002 0.000 0.252 45 K C -0.172 176.453 176.600 0.042 0.000 0.993 45 K CA -0.737 55.585 56.287 0.059 0.000 0.847 45 K CB 1.867 34.399 32.500 0.054 0.000 1.340 45 K HN 0.514 nan 8.250 nan 0.000 0.446 46 M N 2.196 121.812 119.600 0.027 0.000 2.464 46 M HA 0.694 5.175 4.480 0.002 0.000 0.308 46 M C -0.921 175.401 176.300 0.036 0.000 1.127 46 M CA -0.844 54.467 55.300 0.018 0.000 0.913 46 M CB 1.577 34.167 32.600 -0.018 0.000 1.689 46 M HN 0.604 nan 8.290 nan 0.000 0.445 47 I N -1.224 119.380 120.570 0.057 0.000 2.827 47 I HA 0.939 5.110 4.170 0.002 0.000 0.298 47 I C -0.015 176.174 176.117 0.121 0.000 1.235 47 I CA -0.298 61.047 61.300 0.074 0.000 1.021 47 I CB 2.407 40.439 38.000 0.054 0.000 1.259 47 I HN 0.996 nan 8.210 nan 0.000 0.427 48 G N 2.820 111.696 108.800 0.127 0.000 2.624 48 G HA2 0.082 4.043 3.960 0.002 0.000 0.190 48 G HA3 0.082 4.043 3.960 0.002 0.000 0.190 48 G C 0.181 175.156 174.900 0.126 0.000 1.008 48 G CA -0.199 44.980 45.100 0.132 0.000 0.731 48 G HN 1.284 nan 8.290 nan 0.000 0.478 49 G N -0.774 108.166 108.800 0.233 0.000 2.735 49 G HA2 0.714 4.675 3.960 0.002 0.000 0.301 49 G HA3 0.714 4.675 3.960 0.002 0.000 0.301 49 G C 0.234 175.207 174.900 0.122 0.000 1.279 49 G CA 0.169 45.388 45.100 0.198 0.000 1.019 49 G HN 1.426 nan 8.290 nan 0.000 0.497 50 I N 0.373 120.997 120.570 0.089 0.000 2.357 50 I HA 0.589 4.760 4.170 0.002 0.000 0.300 50 I C 1.440 177.599 176.117 0.071 0.000 1.159 50 I CA 0.819 62.157 61.300 0.063 0.000 1.339 50 I CB -0.739 37.286 38.000 0.042 0.000 1.458 50 I HN 1.935 nan 8.210 nan 0.000 0.577 51 G N 3.068 111.908 108.800 0.065 0.000 1.929 51 G HA2 0.520 4.481 3.960 0.002 0.000 0.219 51 G HA3 0.520 4.481 3.960 0.002 0.000 0.219 51 G C 0.753 175.690 174.900 0.062 0.000 2.200 51 G CA 0.330 45.463 45.100 0.055 0.000 1.552 51 G HN 2.816 nan 8.290 nan 0.000 0.498 52 G N -1.594 107.264 108.800 0.095 0.000 2.402 52 G HA2 0.603 4.564 3.960 0.002 0.000 0.301 52 G HA3 0.603 4.564 3.960 0.002 0.000 0.301 52 G C -0.502 174.446 174.900 0.079 0.000 1.615 52 G CA 0.372 45.531 45.100 0.098 0.000 0.889 52 G HN 0.822 nan 8.290 nan 0.000 0.647 53 F N 0.347 120.301 119.950 0.006 0.000 2.463 53 F HA 0.459 4.987 4.527 0.002 0.000 0.271 53 F C 1.227 177.030 175.800 0.004 0.000 0.888 53 F CA 0.383 58.386 58.000 0.005 0.000 1.149 53 F CB 0.463 39.465 39.000 0.003 0.000 1.071 53 F HN 0.511 nan 8.300 nan 0.000 0.802 54 I N 1.190 121.853 120.570 0.153 0.000 2.331 54 I HA 0.273 4.444 4.170 0.002 0.000 0.292 54 I C -0.468 175.669 176.117 0.034 0.000 0.998 54 I CA -0.425 60.929 61.300 0.090 0.000 1.267 54 I CB 1.012 39.066 38.000 0.090 0.000 1.386 54 I HN -0.028 nan 8.210 nan 0.000 0.476 55 K N 6.854 127.260 120.400 0.009 0.000 2.382 55 K HA 0.402 4.724 4.320 0.002 0.000 0.286 55 K C -0.723 175.859 176.600 -0.029 0.000 1.062 55 K CA -0.231 56.051 56.287 -0.008 0.000 1.000 55 K CB 0.471 32.963 32.500 -0.014 0.000 0.954 55 K HN 0.627 nan 8.250 nan 0.000 0.470 56 V N 0.702 120.603 119.914 -0.023 0.000 2.735 56 V HA 0.493 4.614 4.120 0.002 0.000 0.310 56 V C -0.439 175.615 176.094 -0.066 0.000 1.061 56 V CA -1.381 60.891 62.300 -0.047 0.000 0.913 56 V CB 1.783 33.605 31.823 -0.002 0.000 1.005 56 V HN 0.605 nan 8.190 nan 0.000 0.428 57 R N 2.734 123.117 120.500 -0.195 0.000 2.267 57 R HA 0.333 4.674 4.340 0.002 0.000 0.319 57 R C -0.014 176.274 176.300 -0.021 0.000 1.067 57 R CA -0.167 55.773 56.100 -0.266 0.000 0.936 57 R CB 0.805 30.554 30.300 -0.918 0.000 1.006 57 R HN 0.886 nan 8.270 nan 0.000 0.452 58 Q N 3.660 123.511 119.800 0.086 0.000 2.323 58 Q HA 0.080 4.421 4.340 0.002 0.000 0.257 58 Q C -1.298 174.746 176.000 0.072 0.000 1.022 58 Q CA -0.148 55.713 55.803 0.097 0.000 0.919 58 Q CB 0.481 29.273 28.738 0.089 0.000 1.220 58 Q HN 0.519 nan 8.270 nan 0.000 0.427 59 Y N 3.109 123.489 120.300 0.134 0.000 2.331 59 Y HA 0.250 4.801 4.550 0.002 0.000 0.338 59 Y C -0.188 175.763 175.900 0.084 0.000 0.992 59 Y CA -0.693 57.487 58.100 0.134 0.000 1.121 59 Y CB 1.324 39.842 38.460 0.096 0.000 1.184 59 Y HN 0.637 nan 8.280 nan 0.000 0.469 60 D N 1.798 122.324 120.400 0.210 0.000 2.388 60 D HA 0.182 4.823 4.640 0.002 0.000 0.254 60 D C -0.224 176.152 176.300 0.128 0.000 1.111 60 D CA -0.364 53.716 54.000 0.134 0.000 0.993 60 D CB 0.827 41.679 40.800 0.087 0.000 1.118 60 D HN 0.553 nan 8.370 nan 0.000 0.502 61 Q N -0.648 119.204 119.800 0.086 0.000 2.453 61 Q HA -0.166 4.175 4.340 0.002 0.000 0.294 61 Q C -0.526 175.512 176.000 0.063 0.000 1.295 61 Q CA 0.305 56.148 55.803 0.067 0.000 0.853 61 Q CB -0.909 27.866 28.738 0.062 0.000 1.193 61 Q HN 0.350 nan 8.270 nan 0.000 0.461 62 I N 1.202 121.809 120.570 0.061 0.000 2.371 62 I HA 0.228 4.399 4.170 0.002 0.000 0.290 62 I C 0.871 176.997 176.117 0.016 0.000 1.028 62 I CA -0.395 60.922 61.300 0.027 0.000 1.345 62 I CB 0.776 38.784 38.000 0.013 0.000 1.407 62 I HN 0.158 nan 8.210 nan 0.000 0.501 63 I N 7.238 127.810 120.570 0.004 0.000 2.416 63 I HA 0.252 4.423 4.170 0.002 0.000 0.288 63 I C 0.276 176.391 176.117 -0.002 0.000 1.051 63 I CA 0.146 61.449 61.300 0.005 0.000 1.375 63 I CB 0.515 38.517 38.000 0.003 0.000 1.407 63 I HN 0.287 nan 8.210 nan 0.000 0.516 64 I N 5.857 126.431 120.570 0.007 0.000 2.569 64 I HA 0.389 4.560 4.170 0.002 0.000 0.296 64 I C -0.297 175.831 176.117 0.018 0.000 1.028 64 I CA -0.687 60.616 61.300 0.006 0.000 1.082 64 I CB 2.205 40.210 38.000 0.008 0.000 1.264 64 I HN 0.588 nan 8.210 nan 0.000 0.429 65 E N 5.772 125.982 120.200 0.017 0.000 2.171 65 E HA 0.606 4.957 4.350 0.002 0.000 0.271 65 E C -1.420 175.204 176.600 0.040 0.000 0.916 65 E CA -0.649 55.770 56.400 0.032 0.000 0.774 65 E CB 1.951 31.664 29.700 0.021 0.000 1.128 65 E HN 0.438 nan 8.360 nan 0.000 0.403 66 I N 3.988 124.599 120.570 0.068 0.000 2.448 66 I HA 0.175 4.346 4.170 0.002 0.000 0.281 66 I C -0.279 175.903 176.117 0.108 0.000 1.027 66 I CA -0.844 60.494 61.300 0.063 0.000 1.111 66 I CB 1.234 39.254 38.000 0.034 0.000 1.236 66 I HN 0.714 nan 8.210 nan 0.000 0.452 67 C N 4.638 123.990 119.300 0.086 0.000 4.028 67 C HA -0.128 4.333 4.460 0.002 0.000 0.300 67 C C 1.533 176.647 174.990 0.206 0.000 1.399 67 C CA 0.449 59.534 59.018 0.113 0.000 2.051 67 C CB -2.738 25.054 27.740 0.088 0.000 1.318 67 C HN 1.358 nan 8.230 nan 0.000 0.696 68 G N -0.946 107.927 108.800 0.122 0.000 2.157 68 G HA2 -0.208 3.753 3.960 0.002 0.000 0.239 68 G HA3 -0.208 3.753 3.960 0.002 0.000 0.239 68 G C -0.226 174.620 174.900 -0.090 0.000 0.982 68 G CA 0.387 45.502 45.100 0.025 0.000 0.650 68 G HN 0.926 nan 8.290 nan 0.000 0.527 69 H N 0.605 119.677 119.070 0.003 0.000 2.638 69 H HA 0.370 4.925 4.556 -0.001 0.000 0.317 69 H C 0.014 175.343 175.328 0.003 0.000 1.006 69 H CA -0.564 55.486 56.048 0.003 0.000 1.222 69 H CB 1.203 30.968 29.762 0.004 0.000 1.419 69 H HN 0.162 nan 8.280 nan 0.000 0.489 70 K N 1.874 122.307 120.400 0.055 0.000 2.249 70 K HA 0.580 4.901 4.320 0.002 0.000 0.280 70 K C -0.493 176.137 176.600 0.050 0.000 1.033 70 K CA -0.389 55.921 56.287 0.038 0.000 0.946 70 K CB 1.256 33.762 32.500 0.010 0.000 1.005 70 K HN 0.616 nan 8.250 nan 0.000 0.469 71 A N 3.456 126.300 122.820 0.041 0.000 2.498 71 A HA 0.686 5.007 4.320 0.002 0.000 0.298 71 A C -1.123 176.478 177.584 0.028 0.000 1.075 71 A CA -0.767 51.293 52.037 0.038 0.000 0.714 71 A CB 0.986 20.009 19.000 0.039 0.000 1.299 71 A HN 0.659 nan 8.150 nan 0.000 0.407 72 I N 1.012 121.598 120.570 0.028 0.000 2.545 72 I HA 0.716 4.887 4.170 0.002 0.000 0.292 72 I C 0.536 176.672 176.117 0.032 0.000 1.040 72 I CA -0.220 61.096 61.300 0.028 0.000 1.068 72 I CB 2.351 40.367 38.000 0.026 0.000 1.251 72 I HN 0.996 nan 8.210 nan 0.000 0.424 73 G N 3.123 111.945 108.800 0.037 0.000 2.427 73 G HA2 0.270 4.232 3.960 0.002 0.000 0.306 73 G HA3 0.270 4.232 3.960 0.002 0.000 0.306 73 G C -1.360 173.574 174.900 0.057 0.000 1.280 73 G CA -0.496 44.629 45.100 0.042 0.000 0.837 73 G HN 0.347 nan 8.290 nan 0.000 0.482 74 T N 0.438 115.028 114.554 0.059 0.000 2.794 74 T HA 0.535 4.886 4.350 0.002 0.000 0.296 74 T C -0.207 174.539 174.700 0.077 0.000 0.949 74 T CA -0.035 62.111 62.100 0.077 0.000 1.101 74 T CB 1.293 70.200 68.868 0.065 0.000 0.905 74 T HN 0.570 nan 8.240 nan 0.000 0.516 75 V N 4.856 124.834 119.914 0.107 0.000 2.588 75 V HA 0.408 4.529 4.120 0.002 0.000 0.304 75 V C -0.247 175.924 176.094 0.129 0.000 1.042 75 V CA -0.958 61.398 62.300 0.094 0.000 0.877 75 V CB 1.886 33.749 31.823 0.067 0.000 0.996 75 V HN 0.741 nan 8.190 nan 0.000 0.425 76 L N 4.946 126.222 121.223 0.088 0.000 2.260 76 L HA 0.529 4.870 4.340 0.002 0.000 0.289 76 L C -0.578 176.333 176.870 0.068 0.000 1.057 76 L CA -0.496 54.393 54.840 0.081 0.000 0.811 76 L CB 1.401 43.492 42.059 0.053 0.000 1.184 76 L HN 0.357 nan 8.230 nan 0.000 0.429 77 V N 3.358 123.323 119.914 0.085 0.000 2.313 77 V HA 0.831 4.952 4.120 0.002 0.000 0.278 77 V C 0.455 176.540 176.094 -0.016 0.000 1.017 77 V CA -0.223 62.105 62.300 0.046 0.000 0.823 77 V CB 1.045 32.921 31.823 0.089 0.000 1.010 77 V HN 0.954 nan 8.190 nan 0.000 0.443 78 G N 5.205 113.992 108.800 -0.021 0.000 2.548 78 G HA2 0.502 4.463 3.960 0.002 0.000 0.301 78 G HA3 0.502 4.463 3.960 0.002 0.000 0.301 78 G C -3.099 171.790 174.900 -0.019 0.000 1.349 78 G CA -0.930 44.149 45.100 -0.035 0.000 0.792 78 G HN 0.327 nan 8.290 nan 0.000 0.481 79 P HA 0.100 nan 4.420 nan 0.000 0.297 79 P C 0.692 177.995 177.300 0.004 0.000 1.544 79 P CA 0.337 63.434 63.100 -0.004 0.000 0.798 79 P CB -0.508 31.192 31.700 0.000 0.000 1.757 80 T N 1.686 116.242 114.554 0.004 0.000 2.940 80 T HA 0.073 4.424 4.350 0.002 0.000 0.309 80 T C -0.870 173.832 174.700 0.003 0.000 1.056 80 T CA -1.287 60.818 62.100 0.008 0.000 1.137 80 T CB 0.170 69.042 68.868 0.008 0.000 0.976 80 T HN 0.128 nan 8.240 nan 0.000 0.547 81 P HA 0.129 nan 4.420 nan 0.000 0.233 81 P C -0.311 176.988 177.300 -0.001 0.000 1.167 81 P CA 0.341 63.440 63.100 -0.001 0.000 0.770 81 P CB 0.221 31.919 31.700 -0.003 0.000 0.837 82 V N 0.686 120.599 119.914 -0.001 0.000 2.851 82 V HA 0.217 4.338 4.120 0.002 0.000 0.307 82 V C -0.398 175.696 176.094 -0.000 0.000 1.129 82 V CA -1.032 61.267 62.300 -0.001 0.000 0.932 82 V CB 2.127 33.949 31.823 -0.001 0.000 1.024 82 V HN -0.067 nan 8.190 nan 0.000 0.426 83 N N 4.082 122.781 118.700 -0.001 0.000 2.475 83 N HA 0.459 5.200 4.740 0.002 0.000 0.267 83 N C -0.811 174.699 175.510 0.001 0.000 1.169 83 N CA 0.180 53.229 53.050 -0.001 0.000 0.947 83 N CB 1.456 39.941 38.487 -0.003 0.000 1.061 83 N HN 0.552 nan 8.380 nan 0.000 0.466 84 I N 3.333 123.905 120.570 0.003 0.000 2.439 84 I HA 0.261 4.433 4.170 0.002 0.000 0.285 84 I C -0.287 175.833 176.117 0.005 0.000 1.021 84 I CA -0.660 60.642 61.300 0.003 0.000 1.091 84 I CB 1.613 39.615 38.000 0.004 0.000 1.242 84 I HN 0.187 nan 8.210 nan 0.000 0.439 85 I N 5.716 126.288 120.570 0.003 0.000 2.301 85 I HA 0.354 4.525 4.170 0.002 0.000 0.292 85 I C 0.913 177.032 176.117 0.004 0.000 1.046 85 I CA 0.153 61.456 61.300 0.004 0.000 1.282 85 I CB 0.493 38.494 38.000 0.002 0.000 1.409 85 I HN 0.598 nan 8.210 nan 0.000 0.484 86 G N 5.769 114.574 108.800 0.008 0.000 2.568 86 G HA2 0.387 4.348 3.960 0.002 0.000 0.293 86 G HA3 0.387 4.348 3.960 0.002 0.000 0.293 86 G C 0.884 175.788 174.900 0.007 0.000 1.347 86 G CA -0.541 44.564 45.100 0.007 0.000 1.039 86 G HN 0.560 nan 8.290 nan 0.000 0.523 87 R N 0.151 120.656 120.500 0.007 0.000 2.127 87 R HA -0.146 4.195 4.340 0.002 0.000 0.238 87 R C 2.461 178.767 176.300 0.011 0.000 1.134 87 R CA 1.515 57.619 56.100 0.007 0.000 0.975 87 R CB -0.226 30.079 30.300 0.008 0.000 0.865 87 R HN 0.706 nan 8.270 nan 0.000 0.447 88 N N 1.248 119.957 118.700 0.014 0.000 2.192 88 N HA -0.213 4.528 4.740 0.002 0.000 0.188 88 N C 1.503 177.024 175.510 0.019 0.000 1.013 88 N CA 1.591 54.652 53.050 0.018 0.000 0.863 88 N CB -0.270 38.231 38.487 0.022 0.000 0.990 88 N HN 0.314 nan 8.380 nan 0.000 0.430 89 L N -0.339 120.894 121.223 0.017 0.000 2.470 89 L HA 0.228 4.569 4.340 0.002 0.000 0.219 89 L C 2.409 179.286 176.870 0.012 0.000 1.071 89 L CA -0.030 54.821 54.840 0.017 0.000 0.850 89 L CB -0.081 41.989 42.059 0.018 0.000 1.040 89 L HN -0.001 nan 8.230 nan 0.000 0.475 90 L N 0.211 121.437 121.223 0.005 0.000 2.079 90 L HA -0.194 4.147 4.340 0.002 0.000 0.210 90 L C 2.757 179.625 176.870 -0.003 0.000 1.081 90 L CA 1.973 56.810 54.840 -0.004 0.000 0.752 90 L CB -0.921 41.134 42.059 -0.006 0.000 0.896 90 L HN 0.446 nan 8.230 nan 0.000 0.433 91 T N -4.050 110.507 114.554 0.005 0.000 2.915 91 T HA -0.146 4.205 4.350 0.002 0.000 0.269 91 T C 1.797 176.505 174.700 0.014 0.000 1.071 91 T CA 0.567 62.672 62.100 0.007 0.000 1.132 91 T CB -0.129 68.745 68.868 0.010 0.000 0.878 91 T HN 0.231 nan 8.240 nan 0.000 0.479 92 Q N 1.366 121.177 119.800 0.019 0.000 2.230 92 Q HA 0.165 4.506 4.340 0.002 0.000 0.202 92 Q C 2.351 178.378 176.000 0.045 0.000 0.963 92 Q CA 0.921 56.742 55.803 0.030 0.000 0.866 92 Q CB -0.417 28.339 28.738 0.031 0.000 0.931 92 Q HN 0.889 nan 8.270 nan 0.000 0.452 93 I N -4.153 116.438 120.570 0.035 0.000 3.875 93 I HA 0.390 4.561 4.170 0.002 0.000 0.329 93 I C 0.788 176.909 176.117 0.006 0.000 1.295 93 I CA 0.510 61.839 61.300 0.049 0.000 1.129 93 I CB -0.093 37.908 38.000 0.001 0.000 1.008 93 I HN 0.112 nan 8.210 nan 0.000 0.413 94 G N 1.605 110.410 108.800 0.008 0.000 2.160 94 G HA2 -0.311 3.650 3.960 0.002 0.000 0.244 94 G HA3 -0.311 3.650 3.960 0.002 0.000 0.244 94 G C 0.227 175.106 174.900 -0.034 0.000 1.022 94 G CA 0.105 45.204 45.100 -0.002 0.000 0.741 94 G HN 0.605 nan 8.290 nan 0.000 0.508 95 C N 2.351 121.625 119.300 -0.043 0.000 2.566 95 C HA 0.756 5.217 4.460 0.002 0.000 0.393 95 C C 1.252 176.226 174.990 -0.026 0.000 1.309 95 C CA 0.678 59.665 59.018 -0.051 0.000 1.801 95 C CB -0.768 26.943 27.740 -0.048 0.000 2.493 95 C HN 0.988 nan 8.230 nan 0.000 0.575 96 T N 4.749 119.290 114.554 -0.023 0.000 2.930 96 T HA 0.634 4.985 4.350 0.002 0.000 0.290 96 T C -0.639 174.064 174.700 0.005 0.000 1.052 96 T CA -0.839 61.256 62.100 -0.008 0.000 1.017 96 T CB 1.044 69.904 68.868 -0.013 0.000 1.137 96 T HN 0.606 nan 8.240 nan 0.000 0.511 97 L N 1.861 123.100 121.223 0.027 0.000 2.325 97 L HA 0.565 4.906 4.340 0.002 0.000 0.279 97 L C 0.040 176.959 176.870 0.081 0.000 1.054 97 L CA -0.838 54.045 54.840 0.072 0.000 0.804 97 L CB 0.929 43.056 42.059 0.114 0.000 1.200 97 L HN 0.690 nan 8.230 nan 0.000 0.436 98 N N 3.479 122.256 118.700 0.128 0.000 2.425 98 N HA 0.576 5.317 4.740 0.002 0.000 0.289 98 N C -1.297 174.327 175.510 0.190 0.000 1.074 98 N CA -0.297 52.787 53.050 0.056 0.000 0.905 98 N CB 2.692 41.188 38.487 0.013 0.000 1.586 98 N HN 0.435 nan 8.380 nan 0.000 0.490 99 F N 0.000 119.936 119.950 -0.023 0.000 2.286 99 F HA 0.000 4.531 4.527 0.006 0.000 0.279 99 F CA 0.000 57.986 58.000 -0.022 0.000 1.383 99 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574