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 1zlf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK VIGTVLVGPT 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 0.000 177.318 177.300 0.031 0.000 1.155 1 P CA 0.000 63.125 63.100 0.041 0.000 0.800 1 P CB 0.000 31.725 31.700 0.041 0.000 0.726 2 Q N 0.513 120.333 119.800 0.034 0.000 2.257 2 Q HA 0.693 5.119 4.340 0.144 0.000 0.255 2 Q C -1.041 174.984 176.000 0.042 0.000 0.920 2 Q CA -0.497 55.328 55.803 0.036 0.000 0.927 2 Q CB 0.657 29.419 28.738 0.041 0.000 1.229 2 Q HN 0.329 nan 8.270 nan 0.000 0.433 3 I N 3.765 124.359 120.570 0.041 0.000 2.478 3 I HA 0.262 4.518 4.170 0.144 0.000 0.287 3 I C 0.191 176.341 176.117 0.055 0.000 1.042 3 I CA -0.796 60.533 61.300 0.048 0.000 1.067 3 I CB 2.107 40.125 38.000 0.030 0.000 1.233 3 I HN 0.735 nan 8.210 nan 0.000 0.431 4 T N 3.243 117.854 114.554 0.094 0.000 2.754 4 T HA 0.435 4.872 4.350 0.144 0.000 0.286 4 T C 0.481 175.203 174.700 0.036 0.000 0.997 4 T CA -0.486 61.678 62.100 0.107 0.000 0.982 4 T CB 1.147 70.200 68.868 0.309 0.000 1.027 4 T HN 0.476 nan 8.240 nan 0.000 0.529 5 L N -0.387 120.761 121.223 -0.124 0.000 2.965 5 L HA 0.327 4.753 4.340 0.144 0.000 0.254 5 L C 1.124 177.863 176.870 -0.218 0.000 1.220 5 L CA -0.515 54.224 54.840 -0.170 0.000 1.023 5 L CB -0.222 41.711 42.059 -0.211 0.000 1.355 5 L HN 0.750 nan 8.230 nan 0.000 0.545 6 W N 0.602 121.901 121.300 -0.001 0.000 2.374 6 W HA -0.058 4.688 4.660 0.144 0.000 0.288 6 W C 1.194 177.711 176.519 -0.003 0.000 1.218 6 W CA 0.490 57.834 57.345 -0.002 0.000 1.245 6 W CB 0.047 29.507 29.460 -0.001 0.000 1.126 6 W HN 0.210 nan 8.180 nan 0.000 0.545 7 Q N -0.571 119.340 119.800 0.185 0.000 2.416 7 Q HA 0.392 4.818 4.340 0.144 0.000 0.279 7 Q C -0.176 175.853 176.000 0.048 0.000 1.101 7 Q CA -1.209 54.658 55.803 0.106 0.000 0.830 7 Q CB 1.668 30.467 28.738 0.102 0.000 1.402 7 Q HN -0.173 nan 8.270 nan 0.000 0.445 8 R N 2.115 122.633 120.500 0.030 0.000 2.585 8 R HA 0.035 4.461 4.340 0.144 0.000 0.275 8 R C -1.925 174.383 176.300 0.014 0.000 1.018 8 R CA -0.768 55.339 56.100 0.012 0.000 1.072 8 R CB 0.012 30.317 30.300 0.009 0.000 0.953 8 R HN 0.318 nan 8.270 nan 0.000 0.419 9 P HA 0.062 nan 4.420 nan 0.000 0.244 9 P C -0.713 176.589 177.300 0.003 0.000 1.769 9 P CA 0.219 63.322 63.100 0.005 0.000 1.102 9 P CB 0.109 31.806 31.700 -0.004 0.000 1.937 10 L N 3.126 124.354 121.223 0.007 0.000 2.312 10 L HA 0.459 4.885 4.340 0.144 0.000 0.281 10 L C 0.862 177.735 176.870 0.005 0.000 1.070 10 L CA -0.724 54.119 54.840 0.005 0.000 0.805 10 L CB 1.582 43.645 42.059 0.007 0.000 1.174 10 L HN 0.131 nan 8.230 nan 0.000 0.434 11 V N -0.590 119.324 119.914 0.000 0.000 3.130 11 V HA 0.599 4.806 4.120 0.144 0.000 0.310 11 V C -0.195 175.900 176.094 0.002 0.000 1.158 11 V CA -0.651 61.650 62.300 0.001 0.000 1.029 11 V CB 1.968 33.787 31.823 -0.006 0.000 1.057 11 V HN 0.622 nan 8.190 nan 0.000 0.436 12 T N 4.149 118.707 114.554 0.006 0.000 2.806 12 T HA 0.690 5.126 4.350 0.144 0.000 0.290 12 T C -0.052 174.652 174.700 0.006 0.000 0.966 12 T CA 0.038 62.142 62.100 0.006 0.000 1.060 12 T CB 0.472 69.346 68.868 0.009 0.000 0.927 12 T HN 0.944 nan 8.240 nan 0.000 0.485 13 I N -0.000 120.571 120.570 0.002 0.000 2.740 13 I HA 0.735 4.991 4.170 0.144 0.000 0.303 13 I C -0.647 175.470 176.117 -0.000 0.000 1.044 13 I CA -1.205 60.096 61.300 0.003 0.000 1.064 13 I CB 2.198 40.197 38.000 -0.003 0.000 1.249 13 I HN 0.373 nan 8.210 nan 0.000 0.433 14 K N 6.370 126.772 120.400 0.002 0.000 2.483 14 K HA 0.626 5.032 4.320 0.144 0.000 0.256 14 K C -1.878 174.718 176.600 -0.007 0.000 0.961 14 K CA -0.628 55.658 56.287 -0.002 0.000 0.873 14 K CB 1.757 34.259 32.500 0.003 0.000 1.107 14 K HN 0.850 nan 8.250 nan 0.000 0.432 15 I N 2.934 123.493 120.570 -0.018 0.000 2.571 15 I HA 0.355 4.611 4.170 0.144 0.000 0.289 15 I C 0.202 176.295 176.117 -0.040 0.000 1.115 15 I CA 0.053 61.337 61.300 -0.027 0.000 1.045 15 I CB 1.702 39.682 38.000 -0.033 0.000 1.238 15 I HN 0.906 nan 8.210 nan 0.000 0.424 16 G N 4.774 113.549 108.800 -0.042 0.000 2.273 16 G HA2 -0.139 3.907 3.960 0.144 0.000 0.280 16 G HA3 -0.139 3.907 3.960 0.144 0.000 0.280 16 G C 1.006 175.883 174.900 -0.038 0.000 1.047 16 G CA 0.461 45.531 45.100 -0.051 0.000 0.869 16 G HN 2.016 nan 8.290 nan 0.000 0.502 17 G N -2.004 106.781 108.800 -0.025 0.000 2.212 17 G HA2 -0.266 3.780 3.960 0.144 0.000 0.266 17 G HA3 -0.266 3.780 3.960 0.144 0.000 0.266 17 G C 0.334 175.222 174.900 -0.019 0.000 0.978 17 G CA 1.315 46.403 45.100 -0.019 0.000 0.632 17 G HN 1.274 nan 8.290 nan 0.000 0.537 18 Q N -0.357 119.428 119.800 -0.024 0.000 2.266 18 Q HA 0.738 5.164 4.340 0.144 0.000 0.261 18 Q C 0.031 176.020 176.000 -0.018 0.000 0.985 18 Q CA -0.745 55.044 55.803 -0.023 0.000 0.873 18 Q CB 1.866 30.586 28.738 -0.031 0.000 1.306 18 Q HN 0.334 nan 8.270 nan 0.000 0.447 19 L N 2.092 123.306 121.223 -0.014 0.000 2.289 19 L HA 0.545 4.971 4.340 0.144 0.000 0.285 19 L C -0.252 176.611 176.870 -0.012 0.000 1.049 19 L CA -0.352 54.482 54.840 -0.010 0.000 0.804 19 L CB 0.824 42.879 42.059 -0.006 0.000 1.195 19 L HN 0.482 nan 8.230 nan 0.000 0.428 20 K N 2.054 122.448 120.400 -0.011 0.000 2.509 20 K HA 0.500 4.907 4.320 0.144 0.000 0.266 20 K C -1.290 175.306 176.600 -0.008 0.000 0.987 20 K CA -0.903 55.378 56.287 -0.011 0.000 0.868 20 K CB 2.735 35.225 32.500 -0.017 0.000 1.421 20 K HN 0.441 nan 8.250 nan 0.000 0.444 21 E N 0.437 120.633 120.200 -0.007 0.000 2.191 21 E HA 0.633 5.069 4.350 0.144 0.000 0.274 21 E C -1.422 175.174 176.600 -0.006 0.000 0.948 21 E CA -0.744 55.653 56.400 -0.005 0.000 0.802 21 E CB 1.918 31.617 29.700 -0.003 0.000 1.137 21 E HN 0.562 nan 8.360 nan 0.000 0.397 22 A N 2.725 125.542 122.820 -0.006 0.000 2.515 22 A HA 0.513 4.919 4.320 0.144 0.000 0.298 22 A C -1.662 175.918 177.584 -0.006 0.000 1.059 22 A CA -0.718 51.314 52.037 -0.007 0.000 0.698 22 A CB 1.127 20.122 19.000 -0.008 0.000 1.289 22 A HN 0.509 nan 8.150 nan 0.000 0.404 23 L N 2.103 123.322 121.223 -0.007 0.000 2.265 23 L HA 0.512 4.938 4.340 0.144 0.000 0.288 23 L C -0.667 176.197 176.870 -0.009 0.000 1.058 23 L CA -0.190 54.646 54.840 -0.007 0.000 0.809 23 L CB 0.518 42.573 42.059 -0.007 0.000 1.179 23 L HN 0.600 nan 8.230 nan 0.000 0.429 24 L N 5.184 126.401 121.223 -0.011 0.000 2.456 24 L HA 0.216 4.642 4.340 0.144 0.000 0.277 24 L C -0.376 176.486 176.870 -0.013 0.000 1.124 24 L CA 0.079 54.910 54.840 -0.014 0.000 0.880 24 L CB 0.180 42.228 42.059 -0.018 0.000 1.192 24 L HN 0.618 nan 8.230 nan 0.000 0.463 25 D N 1.952 122.346 120.400 -0.010 0.000 2.461 25 D HA 0.114 4.840 4.640 0.144 0.000 0.240 25 D C 1.166 177.462 176.300 -0.007 0.000 1.094 25 D CA -0.425 53.569 54.000 -0.009 0.000 0.868 25 D CB 1.481 42.277 40.800 -0.007 0.000 1.062 25 D HN 0.559 nan 8.370 nan 0.000 0.530 26 T N -0.072 114.477 114.554 -0.007 0.000 3.007 26 T HA 0.023 4.460 4.350 0.144 0.000 0.270 26 T C 1.636 176.336 174.700 -0.001 0.000 1.107 26 T CA 0.601 62.700 62.100 -0.002 0.000 1.118 26 T CB 0.063 68.931 68.868 0.001 0.000 0.889 26 T HN 0.321 nan 8.240 nan 0.000 0.506 27 G N 0.500 109.298 108.800 -0.004 0.000 3.141 27 G HA2 0.533 4.579 3.960 0.144 0.000 0.218 27 G HA3 0.533 4.579 3.960 0.144 0.000 0.218 27 G C 0.329 175.230 174.900 0.002 0.000 1.170 27 G CA -0.008 45.091 45.100 -0.002 0.000 0.769 27 G HN 0.804 nan 8.290 nan 0.000 0.546 28 A N 0.361 123.183 122.820 0.003 0.000 2.318 28 A HA 0.553 4.960 4.320 0.144 0.000 0.324 28 A C 0.602 178.192 177.584 0.009 0.000 1.170 28 A CA -0.574 51.468 52.037 0.007 0.000 0.810 28 A CB 1.043 20.047 19.000 0.006 0.000 1.198 28 A HN 0.088 nan 8.150 nan 0.000 0.484 29 D N 0.970 121.377 120.400 0.012 0.000 2.234 29 D HA -0.020 4.706 4.640 0.144 0.000 0.205 29 D C -0.250 176.060 176.300 0.015 0.000 0.962 29 D CA 1.094 55.102 54.000 0.013 0.000 0.855 29 D CB 0.292 41.100 40.800 0.014 0.000 0.951 29 D HN 0.569 nan 8.370 nan 0.000 0.500 30 D N 0.223 120.634 120.400 0.018 0.000 2.340 30 D HA 0.290 5.016 4.640 0.144 0.000 0.243 30 D C -0.222 176.090 176.300 0.020 0.000 0.988 30 D CA -0.241 53.773 54.000 0.022 0.000 0.959 30 D CB 1.742 42.559 40.800 0.028 0.000 1.226 30 D HN -0.272 nan 8.370 nan 0.000 0.509 31 T N 0.409 114.977 114.554 0.023 0.000 2.794 31 T HA 0.450 4.887 4.350 0.144 0.000 0.280 31 T C -0.591 174.123 174.700 0.024 0.000 0.987 31 T CA -0.563 61.548 62.100 0.019 0.000 0.993 31 T CB 1.235 70.115 68.868 0.019 0.000 0.939 31 T HN 0.141 nan 8.240 nan 0.000 0.449 32 V N 6.191 126.115 119.914 0.016 0.000 2.569 32 V HA 0.650 4.856 4.120 0.144 0.000 0.301 32 V C -1.473 174.624 176.094 0.005 0.000 1.044 32 V CA -0.798 61.512 62.300 0.016 0.000 0.874 32 V CB 1.085 32.918 31.823 0.016 0.000 1.002 32 V HN 0.784 nan 8.190 nan 0.000 0.424 33 L N 4.995 126.219 121.223 0.001 0.000 2.330 33 L HA 0.651 5.077 4.340 0.144 0.000 0.271 33 L C 0.493 177.352 176.870 -0.019 0.000 1.013 33 L CA -0.835 53.998 54.840 -0.012 0.000 0.816 33 L CB 1.739 43.785 42.059 -0.021 0.000 1.287 33 L HN 0.601 nan 8.230 nan 0.000 0.435 34 E N 0.524 120.710 120.200 -0.023 0.000 2.442 34 E HA -0.046 4.390 4.350 0.144 0.000 0.260 34 E C -0.426 176.152 176.600 -0.036 0.000 1.148 34 E CA -0.257 56.127 56.400 -0.028 0.000 0.976 34 E CB 0.414 30.099 29.700 -0.026 0.000 0.967 34 E HN 0.372 nan 8.360 nan 0.000 0.454 35 E N 1.584 121.761 120.200 -0.040 0.000 2.558 35 E HA -0.026 4.410 4.350 0.144 0.000 0.255 35 E C -0.668 175.900 176.600 -0.054 0.000 0.968 35 E CA 0.791 57.162 56.400 -0.049 0.000 0.939 35 E CB 0.077 29.749 29.700 -0.046 0.000 0.921 35 E HN 0.404 nan 8.360 nan 0.000 0.477 36 M N 1.376 120.932 119.600 -0.073 0.000 2.578 36 M HA 0.400 4.967 4.480 0.144 0.000 0.276 36 M C -0.792 175.440 176.300 -0.113 0.000 1.245 36 M CA -0.900 54.350 55.300 -0.083 0.000 0.871 36 M CB 1.902 34.449 32.600 -0.088 0.000 1.722 36 M HN 0.164 nan 8.290 nan 0.000 0.473 37 S N 1.637 117.277 115.700 -0.099 0.000 2.422 37 S HA 0.613 5.170 4.470 0.144 0.000 0.283 37 S C -1.080 173.423 174.600 -0.162 0.000 1.163 37 S CA -0.464 57.674 58.200 -0.104 0.000 1.054 37 S CB -0.070 63.093 63.200 -0.062 0.000 0.967 37 S HN 0.521 nan 8.310 nan 0.000 0.499 38 L N 7.339 128.408 121.223 -0.256 0.000 2.386 38 L HA 0.725 5.151 4.340 0.144 0.000 0.271 38 L C -2.290 174.431 176.870 -0.249 0.000 0.993 38 L CA -1.724 52.879 54.840 -0.394 0.000 0.819 38 L CB 1.845 43.355 42.059 -0.916 0.000 1.294 38 L HN 0.488 nan 8.230 nan 0.000 0.414 39 P HA 0.856 nan 4.420 nan 0.000 0.283 39 P C -0.560 176.810 177.300 0.116 0.000 1.271 39 P CA -0.387 62.724 63.100 0.018 0.000 0.841 39 P CB 1.554 33.260 31.700 0.010 0.000 1.122 40 G N 0.282 109.204 108.800 0.203 0.000 2.422 40 G HA2 0.041 4.087 3.960 0.144 0.000 0.607 40 G HA3 0.041 4.087 3.960 0.144 0.000 0.607 40 G C -1.215 173.899 174.900 0.356 0.000 1.270 40 G CA -0.839 44.412 45.100 0.252 0.000 0.992 40 G HN 0.858 nan 8.290 nan 0.000 0.499 41 R N -0.409 120.247 120.500 0.260 0.000 2.486 41 R HA 0.795 5.221 4.340 0.144 0.000 0.286 41 R C 0.003 176.388 176.300 0.142 0.000 0.999 41 R CA -0.593 55.601 56.100 0.157 0.000 0.993 41 R CB 1.487 31.804 30.300 0.028 0.000 1.084 41 R HN 1.230 nan 8.270 nan 0.000 0.487 42 W N 0.599 121.783 121.300 -0.193 0.000 3.083 42 W HA 0.524 5.263 4.660 0.132 0.000 0.333 42 W C -1.518 174.879 176.519 -0.204 0.000 1.217 42 W CA -1.211 55.928 57.345 -0.344 0.000 1.170 42 W CB 0.874 29.846 29.460 -0.813 0.000 1.437 42 W HN 0.348 nan 8.180 nan 0.000 0.557 43 K N 2.895 123.292 120.400 -0.005 0.000 2.221 43 K HA 0.472 4.878 4.320 0.144 0.000 0.258 43 K C -2.372 174.346 176.600 0.198 0.000 0.944 43 K CA -1.992 54.251 56.287 -0.072 0.000 0.823 43 K CB 2.409 34.891 32.500 -0.031 0.000 1.113 43 K HN 0.169 nan 8.250 nan 0.000 0.431 44 P HA 0.262 nan 4.420 nan 0.000 0.276 44 P C -0.767 176.631 177.300 0.165 0.000 1.244 44 P CA -0.348 62.956 63.100 0.340 0.000 0.801 44 P CB 1.278 33.162 31.700 0.307 0.000 1.006 45 K N 0.806 121.292 120.400 0.143 0.000 2.607 45 K HA 0.537 4.943 4.320 0.144 0.000 0.287 45 K C -1.356 175.306 176.600 0.104 0.000 0.996 45 K CA -0.705 55.641 56.287 0.097 0.000 0.876 45 K CB 1.702 34.249 32.500 0.079 0.000 1.496 45 K HN 0.410 nan 8.250 nan 0.000 0.415 46 M N 4.391 124.052 119.600 0.100 0.000 2.395 46 M HA 0.499 5.065 4.480 0.144 0.000 0.307 46 M C -0.508 175.867 176.300 0.124 0.000 1.091 46 M CA -0.953 54.438 55.300 0.151 0.000 0.919 46 M CB 1.629 34.336 32.600 0.178 0.000 1.662 46 M HN 0.580 nan 8.290 nan 0.000 0.440 47 I N -0.994 119.666 120.570 0.150 0.000 2.934 47 I HA 1.070 5.326 4.170 0.144 0.000 0.306 47 I C -0.503 175.704 176.117 0.150 0.000 1.110 47 I CA -0.827 60.540 61.300 0.111 0.000 1.019 47 I CB 2.483 40.526 38.000 0.072 0.000 1.227 47 I HN 0.685 nan 8.210 nan 0.000 0.434 48 G N 0.868 109.736 108.800 0.113 0.000 2.605 48 G HA2 0.812 4.858 3.960 0.144 0.000 0.296 48 G HA3 0.812 4.858 3.960 0.144 0.000 0.296 48 G C -0.893 174.049 174.900 0.071 0.000 1.304 48 G CA -0.468 44.706 45.100 0.124 0.000 0.941 48 G HN 1.118 nan 8.290 nan 0.000 0.475 49 G N -0.970 107.867 108.800 0.062 0.000 3.003 49 G HA2 0.607 4.653 3.960 0.144 0.000 0.243 49 G HA3 0.607 4.653 3.960 0.144 0.000 0.243 49 G C -0.863 174.057 174.900 0.034 0.000 1.176 49 G CA -0.123 44.999 45.100 0.037 0.000 0.812 49 G HN 1.240 nan 8.290 nan 0.000 0.584 50 I N -1.762 118.820 120.570 0.021 0.000 2.612 50 I HA 0.755 5.012 4.170 0.144 0.000 0.295 50 I C 1.199 177.326 176.117 0.017 0.000 1.011 50 I CA 0.251 61.561 61.300 0.017 0.000 1.326 50 I CB 1.296 39.301 38.000 0.007 0.000 1.427 50 I HN 1.696 nan 8.210 nan 0.000 0.537 51 G N 1.778 110.589 108.800 0.018 0.000 2.195 51 G HA2 0.246 4.292 3.960 0.144 0.000 0.246 51 G HA3 0.246 4.292 3.960 0.144 0.000 0.246 51 G C 0.867 175.780 174.900 0.021 0.000 0.984 51 G CA -0.031 45.076 45.100 0.011 0.000 0.633 51 G HN 2.435 nan 8.290 nan 0.000 0.525 52 G N -0.893 107.940 108.800 0.055 0.000 2.384 52 G HA2 0.490 4.536 3.960 0.144 0.000 0.200 52 G HA3 0.490 4.536 3.960 0.144 0.000 0.200 52 G C -0.200 174.801 174.900 0.169 0.000 1.205 52 G CA 0.220 45.390 45.100 0.116 0.000 1.116 52 G HN 1.945 nan 8.290 nan 0.000 0.547 53 F N 0.395 120.346 119.950 0.002 0.000 2.579 53 F HA 0.914 5.447 4.527 0.010 0.000 0.324 53 F C -0.039 175.763 175.800 0.003 0.000 1.058 53 F CA -1.249 56.753 58.000 0.003 0.000 0.944 53 F CB 1.391 40.394 39.000 0.005 0.000 1.245 53 F HN 1.012 nan 8.300 nan 0.000 0.477 54 I N -0.087 120.433 120.570 -0.084 0.000 3.074 54 I HA 0.697 4.954 4.170 0.144 0.000 0.310 54 I C -1.400 174.741 176.117 0.040 0.000 1.153 54 I CA -1.346 59.855 61.300 -0.165 0.000 0.993 54 I CB 2.265 40.209 38.000 -0.094 0.000 1.237 54 I HN 0.727 nan 8.210 nan 0.000 0.443 55 K N 3.752 124.157 120.400 0.007 0.000 2.185 55 K HA 0.745 5.151 4.320 0.144 0.000 0.269 55 K C -1.179 175.434 176.600 0.022 0.000 0.987 55 K CA -0.383 55.945 56.287 0.069 0.000 0.865 55 K CB 1.604 34.151 32.500 0.079 0.000 1.090 55 K HN 0.759 nan 8.250 nan 0.000 0.450 56 V N 0.527 120.461 119.914 0.033 0.000 3.007 56 V HA 0.658 4.864 4.120 0.144 0.000 0.311 56 V C -0.809 175.270 176.094 -0.025 0.000 1.120 56 V CA -1.289 61.007 62.300 -0.007 0.000 0.980 56 V CB 1.782 33.614 31.823 0.015 0.000 1.033 56 V HN 0.754 nan 8.190 nan 0.000 0.429 57 R N 1.580 121.998 120.500 -0.136 0.000 2.349 57 R HA 0.486 4.912 4.340 0.144 0.000 0.299 57 R C -0.279 175.955 176.300 -0.109 0.000 1.027 57 R CA -0.298 55.646 56.100 -0.260 0.000 0.958 57 R CB 1.218 30.958 30.300 -0.933 0.000 1.047 57 R HN 0.869 nan 8.270 nan 0.000 0.468 58 Q N 3.379 123.178 119.800 -0.002 0.000 2.398 58 Q HA 0.176 4.602 4.340 0.144 0.000 0.251 58 Q C -1.347 174.646 176.000 -0.011 0.000 0.999 58 Q CA -0.436 55.389 55.803 0.036 0.000 0.874 58 Q CB 0.602 29.385 28.738 0.074 0.000 1.215 58 Q HN 0.554 nan 8.270 nan 0.000 0.470 59 Y N 2.598 122.969 120.300 0.118 0.000 2.328 59 Y HA 0.254 4.891 4.550 0.145 0.000 0.337 59 Y C -0.377 175.570 175.900 0.078 0.000 1.008 59 Y CA -0.499 57.671 58.100 0.116 0.000 1.129 59 Y CB 1.296 39.796 38.460 0.066 0.000 1.185 59 Y HN 0.621 nan 8.280 nan 0.000 0.476 60 D N 1.350 121.872 120.400 0.204 0.000 2.384 60 D HA 0.284 5.010 4.640 0.144 0.000 0.250 60 D C -0.640 175.728 176.300 0.113 0.000 1.029 60 D CA -0.546 53.531 54.000 0.128 0.000 0.990 60 D CB 0.657 41.509 40.800 0.087 0.000 1.175 60 D HN 0.258 nan 8.370 nan 0.000 0.532 61 Q N -0.073 119.774 119.800 0.079 0.000 2.451 61 Q HA -0.168 4.258 4.340 0.144 0.000 0.305 61 Q C -0.989 175.048 176.000 0.062 0.000 1.345 61 Q CA 0.516 56.357 55.803 0.062 0.000 0.854 61 Q CB -0.915 27.858 28.738 0.057 0.000 1.162 61 Q HN 0.464 nan 8.270 nan 0.000 0.440 62 I N 0.873 121.479 120.570 0.061 0.000 2.498 62 I HA 0.354 4.610 4.170 0.144 0.000 0.301 62 I C 0.017 176.150 176.117 0.027 0.000 0.984 62 I CA -1.048 60.277 61.300 0.042 0.000 1.204 62 I CB 1.549 39.572 38.000 0.038 0.000 1.362 62 I HN 0.324 nan 8.210 nan 0.000 0.471 63 L N 8.510 129.742 121.223 0.016 0.000 2.312 63 L HA 0.579 5.005 4.340 0.144 0.000 0.281 63 L C -0.997 175.879 176.870 0.009 0.000 1.070 63 L CA 0.156 55.005 54.840 0.015 0.000 0.805 63 L CB 0.804 42.871 42.059 0.012 0.000 1.174 63 L HN 0.399 nan 8.230 nan 0.000 0.434 64 I N 3.832 124.411 120.570 0.015 0.000 2.722 64 I HA 0.344 4.601 4.170 0.144 0.000 0.295 64 I C -0.857 175.273 176.117 0.023 0.000 1.161 64 I CA -0.642 60.665 61.300 0.012 0.000 1.032 64 I CB 2.320 40.325 38.000 0.010 0.000 1.244 64 I HN 0.587 nan 8.210 nan 0.000 0.421 65 E N 6.506 126.719 120.200 0.022 0.000 2.113 65 E HA 0.528 4.964 4.350 0.144 0.000 0.273 65 E C -1.054 175.569 176.600 0.037 0.000 0.924 65 E CA -0.469 55.954 56.400 0.038 0.000 0.764 65 E CB 2.301 32.020 29.700 0.032 0.000 1.104 65 E HN 0.388 nan 8.360 nan 0.000 0.406 66 I N 2.293 122.893 120.570 0.050 0.000 2.382 66 I HA 0.149 4.405 4.170 0.144 0.000 0.285 66 I C 0.025 176.173 176.117 0.051 0.000 1.007 66 I CA -0.787 60.527 61.300 0.023 0.000 1.142 66 I CB 1.270 39.259 38.000 -0.018 0.000 1.289 66 I HN 0.697 nan 8.210 nan 0.000 0.453 67 C N 5.482 124.816 119.300 0.056 0.000 4.235 67 C HA -0.173 4.373 4.460 0.144 0.000 0.301 67 C C 1.714 176.837 174.990 0.220 0.000 1.409 67 C CA 0.768 59.843 59.018 0.096 0.000 2.024 67 C CB -2.457 25.310 27.740 0.046 0.000 1.286 67 C HN 1.307 nan 8.230 nan 0.000 0.746 68 G N -1.017 107.872 108.800 0.149 0.000 2.550 68 G HA2 -0.286 3.760 3.960 0.144 0.000 0.233 68 G HA3 -0.286 3.760 3.960 0.144 0.000 0.233 68 G C -0.176 174.801 174.900 0.129 0.000 1.170 68 G CA 0.608 45.777 45.100 0.115 0.000 0.693 68 G HN 0.931 nan 8.290 nan 0.000 0.512 69 H N 2.635 121.707 119.070 0.004 0.000 3.091 69 H HA 0.494 5.136 4.556 0.144 0.000 0.289 69 H C 0.826 176.157 175.328 0.004 0.000 0.995 69 H CA 0.559 56.609 56.048 0.005 0.000 1.461 69 H CB 0.392 30.158 29.762 0.006 0.000 1.510 69 H HN 0.486 nan 8.280 nan 0.000 0.546 70 K N 2.659 123.120 120.400 0.101 0.000 2.218 70 K HA 0.453 4.859 4.320 0.144 0.000 0.276 70 K C -0.202 176.438 176.600 0.067 0.000 1.022 70 K CA -0.707 55.618 56.287 0.064 0.000 0.946 70 K CB 1.290 33.811 32.500 0.034 0.000 1.000 70 K HN 0.452 nan 8.250 nan 0.000 0.468 71 V N -0.390 119.554 119.914 0.050 0.000 3.147 71 V HA 0.640 4.846 4.120 0.144 0.000 0.306 71 V C -1.045 175.069 176.094 0.032 0.000 1.209 71 V CA -1.099 61.226 62.300 0.042 0.000 1.023 71 V CB 1.638 33.484 31.823 0.038 0.000 1.059 71 V HN 0.659 nan 8.190 nan 0.000 0.435 72 I N 2.049 122.637 120.570 0.030 0.000 2.545 72 I HA 0.966 5.222 4.170 0.144 0.000 0.292 72 I C 0.540 176.676 176.117 0.032 0.000 1.040 72 I CA 0.308 61.626 61.300 0.030 0.000 1.068 72 I CB 2.002 40.019 38.000 0.029 0.000 1.251 72 I HN 1.286 nan 8.210 nan 0.000 0.424 73 G N 2.784 111.606 108.800 0.037 0.000 2.428 73 G HA2 0.336 4.382 3.960 0.144 0.000 0.304 73 G HA3 0.336 4.382 3.960 0.144 0.000 0.304 73 G C -1.372 173.559 174.900 0.053 0.000 1.303 73 G CA -0.588 44.535 45.100 0.040 0.000 0.825 73 G HN 0.355 nan 8.290 nan 0.000 0.484 74 T N 0.010 114.597 114.554 0.055 0.000 2.897 74 T HA 0.566 5.003 4.350 0.144 0.000 0.294 74 T C -0.261 174.482 174.700 0.072 0.000 1.004 74 T CA -0.072 62.072 62.100 0.073 0.000 1.106 74 T CB 1.498 70.404 68.868 0.064 0.000 0.949 74 T HN 0.592 nan 8.240 nan 0.000 0.520 75 V N 3.480 123.455 119.914 0.102 0.000 2.841 75 V HA 0.480 4.686 4.120 0.144 0.000 0.310 75 V C -1.016 175.157 176.094 0.133 0.000 1.090 75 V CA -0.923 61.431 62.300 0.090 0.000 0.930 75 V CB 2.157 34.018 31.823 0.065 0.000 1.014 75 V HN 0.572 nan 8.190 nan 0.000 0.425 76 L N 4.150 125.431 121.223 0.095 0.000 2.329 76 L HA 0.697 5.123 4.340 0.144 0.000 0.279 76 L C -0.313 176.605 176.870 0.080 0.000 1.014 76 L CA -0.172 54.724 54.840 0.094 0.000 0.814 76 L CB 1.919 44.013 42.059 0.058 0.000 1.257 76 L HN 0.411 nan 8.230 nan 0.000 0.424 77 V N 2.571 122.539 119.914 0.091 0.000 2.540 77 V HA 1.001 5.207 4.120 0.144 0.000 0.302 77 V C 0.291 176.379 176.094 -0.010 0.000 1.035 77 V CA -0.111 62.215 62.300 0.042 0.000 0.873 77 V CB 1.251 33.121 31.823 0.079 0.000 0.992 77 V HN 0.919 nan 8.190 nan 0.000 0.428 78 G N 4.666 113.452 108.800 -0.024 0.000 2.341 78 G HA2 0.382 4.428 3.960 0.144 0.000 0.299 78 G HA3 0.382 4.428 3.960 0.144 0.000 0.299 78 G C -2.780 172.099 174.900 -0.036 0.000 1.274 78 G CA -0.217 44.860 45.100 -0.038 0.000 0.853 78 G HN 0.382 nan 8.290 nan 0.000 0.493 79 P HA 0.074 nan 4.420 nan 0.000 0.259 79 P C 0.772 178.050 177.300 -0.037 0.000 1.307 79 P CA 0.600 63.674 63.100 -0.042 0.000 0.768 79 P CB -0.412 31.255 31.700 -0.054 0.000 1.199 80 T N 2.368 116.905 114.554 -0.028 0.000 2.946 80 T HA 0.068 4.504 4.350 0.144 0.000 0.311 80 T C -0.909 173.778 174.700 -0.022 0.000 1.063 80 T CA -1.124 60.962 62.100 -0.022 0.000 1.139 80 T CB 0.439 69.299 68.868 -0.014 0.000 0.994 80 T HN 0.069 nan 8.240 nan 0.000 0.547 81 P HA 0.041 nan 4.420 nan 0.000 0.216 81 P C 0.629 177.920 177.300 -0.016 0.000 1.153 81 P CA 0.929 64.018 63.100 -0.019 0.000 0.844 81 P CB -0.100 31.590 31.700 -0.017 0.000 0.787 82 T N -2.448 112.098 114.554 -0.013 0.000 2.930 82 T HA 0.383 4.820 4.350 0.144 0.000 0.290 82 T C -0.086 174.608 174.700 -0.011 0.000 1.052 82 T CA -0.990 61.103 62.100 -0.011 0.000 1.017 82 T CB 1.172 70.035 68.868 -0.009 0.000 1.137 82 T HN -0.194 nan 8.240 nan 0.000 0.511 83 N N 1.365 120.058 118.700 -0.011 0.000 2.458 83 N HA 0.440 5.266 4.740 0.144 0.000 0.270 83 N C -0.274 175.232 175.510 -0.007 0.000 1.102 83 N CA -0.317 52.728 53.050 -0.010 0.000 0.967 83 N CB 1.519 39.998 38.487 -0.012 0.000 1.078 83 N HN 0.760 nan 8.380 nan 0.000 0.471 84 V N 0.002 119.913 119.914 -0.005 0.000 2.656 84 V HA 0.543 4.749 4.120 0.144 0.000 0.307 84 V C -0.238 175.855 176.094 -0.002 0.000 1.051 84 V CA -0.981 61.317 62.300 -0.004 0.000 0.893 84 V CB 1.963 33.785 31.823 -0.002 0.000 0.999 84 V HN 0.311 nan 8.190 nan 0.000 0.426 85 I N 4.660 125.228 120.570 -0.005 0.000 2.304 85 I HA 0.577 4.833 4.170 0.144 0.000 0.291 85 I C 1.041 177.156 176.117 -0.004 0.000 1.018 85 I CA 0.370 61.668 61.300 -0.005 0.000 1.260 85 I CB 0.797 38.790 38.000 -0.011 0.000 1.390 85 I HN 0.950 nan 8.210 nan 0.000 0.475 86 G N 5.565 114.366 108.800 0.002 0.000 2.535 86 G HA2 0.347 4.393 3.960 0.144 0.000 0.303 86 G HA3 0.347 4.393 3.960 0.144 0.000 0.303 86 G C 0.875 175.777 174.900 0.003 0.000 1.237 86 G CA -0.525 44.577 45.100 0.004 0.000 0.986 86 G HN 0.586 nan 8.290 nan 0.000 0.494 87 R N 0.115 120.618 120.500 0.004 0.000 2.159 87 R HA -0.137 4.289 4.340 0.144 0.000 0.237 87 R C 2.386 178.690 176.300 0.006 0.000 1.131 87 R CA 1.449 57.551 56.100 0.004 0.000 0.982 87 R CB -0.145 30.159 30.300 0.006 0.000 0.868 87 R HN 0.730 nan 8.270 nan 0.000 0.453 88 N N 0.979 119.685 118.700 0.010 0.000 2.289 88 N HA -0.186 4.641 4.740 0.144 0.000 0.184 88 N C 1.516 177.033 175.510 0.012 0.000 1.016 88 N CA 1.307 54.366 53.050 0.014 0.000 0.872 88 N CB -0.122 38.376 38.487 0.019 0.000 0.973 88 N HN 0.305 nan 8.380 nan 0.000 0.433 89 L N -0.077 121.151 121.223 0.008 0.000 2.425 89 L HA 0.200 4.626 4.340 0.144 0.000 0.215 89 L C 2.476 179.341 176.870 -0.007 0.000 1.065 89 L CA 0.023 54.865 54.840 0.004 0.000 0.842 89 L CB -0.178 41.883 42.059 0.003 0.000 1.033 89 L HN -0.014 nan 8.230 nan 0.000 0.474 90 L N 0.355 121.571 121.223 -0.011 0.000 2.079 90 L HA -0.201 4.225 4.340 0.144 0.000 0.210 90 L C 2.823 179.683 176.870 -0.016 0.000 1.081 90 L CA 2.056 56.883 54.840 -0.022 0.000 0.752 90 L CB -0.991 41.058 42.059 -0.017 0.000 0.896 90 L HN 0.470 nan 8.230 nan 0.000 0.433 91 T N -3.782 110.769 114.554 -0.004 0.000 2.867 91 T HA -0.174 4.262 4.350 0.144 0.000 0.268 91 T C 1.817 176.520 174.700 0.005 0.000 1.057 91 T CA 0.636 62.737 62.100 0.001 0.000 1.136 91 T CB -0.191 68.680 68.868 0.006 0.000 0.874 91 T HN 0.251 nan 8.240 nan 0.000 0.466 92 Q N 1.555 121.359 119.800 0.007 0.000 2.124 92 Q HA 0.019 4.445 4.340 0.144 0.000 0.202 92 Q C 2.416 178.431 176.000 0.024 0.000 0.977 92 Q CA 1.404 57.217 55.803 0.017 0.000 0.850 92 Q CB -0.533 28.217 28.738 0.020 0.000 0.901 92 Q HN 0.906 nan 8.270 nan 0.000 0.429 93 I N -3.836 116.732 120.570 -0.004 0.000 3.875 93 I HA 0.383 4.640 4.170 0.144 0.000 0.329 93 I C 0.711 176.819 176.117 -0.014 0.000 1.295 93 I CA 0.502 61.789 61.300 -0.021 0.000 1.129 93 I CB -0.124 37.763 38.000 -0.187 0.000 1.008 93 I HN 0.136 nan 8.210 nan 0.000 0.413 94 G N 1.566 110.367 108.800 0.002 0.000 2.198 94 G HA2 -0.310 3.736 3.960 0.144 0.000 0.257 94 G HA3 -0.310 3.736 3.960 0.144 0.000 0.257 94 G C 0.187 175.081 174.900 -0.010 0.000 1.042 94 G CA 0.124 45.229 45.100 0.007 0.000 0.791 94 G HN 0.612 nan 8.290 nan 0.000 0.502 95 C N 1.919 121.203 119.300 -0.026 0.000 2.514 95 C HA 0.810 5.356 4.460 0.144 0.000 0.392 95 C C 1.176 176.160 174.990 -0.010 0.000 1.294 95 C CA 0.672 59.674 59.018 -0.027 0.000 1.957 95 C CB -0.355 27.360 27.740 -0.041 0.000 2.541 95 C HN 1.084 nan 8.230 nan 0.000 0.569 96 T N 4.778 119.329 114.554 -0.005 0.000 2.916 96 T HA 0.632 5.068 4.350 0.144 0.000 0.292 96 T C -0.777 173.931 174.700 0.013 0.000 1.055 96 T CA -0.787 61.313 62.100 0.001 0.000 1.009 96 T CB 1.049 69.913 68.868 -0.006 0.000 1.118 96 T HN 0.625 nan 8.240 nan 0.000 0.497 97 L N 1.902 123.141 121.223 0.027 0.000 2.343 97 L HA 0.623 5.049 4.340 0.144 0.000 0.275 97 L C -0.473 176.431 176.870 0.057 0.000 1.056 97 L CA -0.885 53.995 54.840 0.066 0.000 0.804 97 L CB 1.312 43.437 42.059 0.110 0.000 1.203 97 L HN 0.741 nan 8.230 nan 0.000 0.440 98 N N 2.395 121.151 118.700 0.095 0.000 2.235 98 N HA 0.760 5.586 4.740 0.144 0.000 0.293 98 N C -1.220 174.387 175.510 0.161 0.000 1.083 98 N CA -0.480 52.583 53.050 0.021 0.000 0.801 98 N CB 2.158 40.647 38.487 0.002 0.000 1.559 98 N HN 0.446 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.946 119.950 -0.006 0.000 2.286 99 F HA 0.000 4.613 4.527 0.143 0.000 0.279 99 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 99 F CB 0.000 38.990 39.000 -0.017 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574