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 3nu9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNVIGRNLL TQIGATLNF 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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 1.140 120.955 119.800 0.025 0.000 2.368 2 Q HA 0.610 4.962 4.340 0.019 0.000 0.263 2 Q C -1.087 174.928 176.000 0.025 0.000 1.009 2 Q CA -0.529 55.286 55.803 0.020 0.000 0.818 2 Q CB 0.711 29.463 28.738 0.023 0.000 1.239 2 Q HN 0.386 nan 8.270 nan 0.000 0.464 3 I N 4.332 124.912 120.570 0.016 0.000 2.312 3 I HA 0.211 4.392 4.170 0.019 0.000 0.290 3 I C 0.687 176.805 176.117 0.002 0.000 1.008 3 I CA -0.625 60.686 61.300 0.018 0.000 1.226 3 I CB 1.509 39.516 38.000 0.012 0.000 1.371 3 I HN 0.679 nan 8.210 nan 0.000 0.468 4 T N 3.984 118.550 114.554 0.022 0.000 2.813 4 T HA 0.347 4.708 4.350 0.019 0.000 0.297 4 T C 0.507 175.161 174.700 -0.077 0.000 1.036 4 T CA -0.387 61.692 62.100 -0.035 0.000 1.044 4 T CB 1.113 70.043 68.868 0.103 0.000 0.993 4 T HN 0.505 nan 8.240 nan 0.000 0.535 5 L N 0.161 121.233 121.223 -0.252 0.000 2.959 5 L HA 0.320 4.671 4.340 0.019 0.000 0.259 5 L C 1.364 178.131 176.870 -0.172 0.000 1.185 5 L CA -0.621 54.105 54.840 -0.189 0.000 0.998 5 L CB -0.175 41.759 42.059 -0.209 0.000 1.337 5 L HN 0.787 nan 8.230 nan 0.000 0.555 6 W N 1.436 122.732 121.300 -0.006 0.000 2.325 6 W HA -0.151 4.521 4.660 0.019 0.000 0.299 6 W C 1.096 177.610 176.519 -0.007 0.000 1.215 6 W CA 0.719 58.060 57.345 -0.007 0.000 1.244 6 W CB -0.041 29.416 29.460 -0.004 0.000 1.140 6 W HN 0.034 nan 8.180 nan 0.000 0.523 7 K N -0.270 120.260 120.400 0.216 0.000 2.352 7 K HA 0.413 4.745 4.320 0.019 0.000 0.240 7 K C -0.186 176.451 176.600 0.061 0.000 1.017 7 K CA -1.197 55.163 56.287 0.120 0.000 0.851 7 K CB 1.367 33.932 32.500 0.109 0.000 1.261 7 K HN -0.333 nan 8.250 nan 0.000 0.451 8 R N 2.197 122.721 120.500 0.040 0.000 2.538 8 R HA 0.023 4.374 4.340 0.019 0.000 0.282 8 R C -1.994 174.317 176.300 0.018 0.000 1.009 8 R CA -1.013 55.099 56.100 0.019 0.000 1.063 8 R CB -0.128 30.180 30.300 0.013 0.000 0.945 8 R HN 0.310 nan 8.270 nan 0.000 0.414 9 P HA 0.072 nan 4.420 nan 0.000 0.252 9 P C -0.743 176.562 177.300 0.008 0.000 1.727 9 P CA 0.220 63.324 63.100 0.007 0.000 1.134 9 P CB 0.101 31.798 31.700 -0.005 0.000 1.876 10 L N 3.531 124.762 121.223 0.013 0.000 2.289 10 L HA 0.531 4.882 4.340 0.019 0.000 0.285 10 L C 0.835 177.714 176.870 0.015 0.000 1.049 10 L CA -0.978 53.869 54.840 0.012 0.000 0.804 10 L CB 1.610 43.676 42.059 0.012 0.000 1.195 10 L HN 0.108 nan 8.230 nan 0.000 0.428 11 V N -0.719 119.203 119.914 0.013 0.000 3.001 11 V HA 0.599 4.730 4.120 0.019 0.000 0.314 11 V C 0.039 176.143 176.094 0.015 0.000 1.099 11 V CA -0.663 61.648 62.300 0.018 0.000 0.989 11 V CB 1.807 33.644 31.823 0.023 0.000 1.040 11 V HN 0.658 nan 8.190 nan 0.000 0.434 12 T N 4.599 119.164 114.554 0.018 0.000 2.832 12 T HA 0.634 4.996 4.350 0.019 0.000 0.296 12 T C 0.059 174.768 174.700 0.016 0.000 0.968 12 T CA 0.215 62.323 62.100 0.013 0.000 1.107 12 T CB 0.385 69.259 68.868 0.011 0.000 0.916 12 T HN 0.942 nan 8.240 nan 0.000 0.517 13 I N -0.396 120.179 120.570 0.009 0.000 2.957 13 I HA 0.807 4.989 4.170 0.019 0.000 0.310 13 I C -0.686 175.433 176.117 0.002 0.000 1.063 13 I CA -1.343 59.963 61.300 0.009 0.000 1.033 13 I CB 2.280 40.283 38.000 0.006 0.000 1.230 13 I HN 0.379 nan 8.210 nan 0.000 0.447 14 K N 4.351 124.752 120.400 0.001 0.000 2.507 14 K HA 0.665 4.996 4.320 0.019 0.000 0.252 14 K C -1.976 174.618 176.600 -0.011 0.000 0.943 14 K CA -0.636 55.648 56.287 -0.006 0.000 0.808 14 K CB 2.198 34.696 32.500 -0.005 0.000 1.142 14 K HN 0.827 nan 8.250 nan 0.000 0.426 15 I N 2.790 123.347 120.570 -0.021 0.000 2.607 15 I HA 0.372 4.553 4.170 0.019 0.000 0.290 15 I C 0.317 176.408 176.117 -0.043 0.000 1.129 15 I CA -0.033 61.248 61.300 -0.032 0.000 1.042 15 I CB 1.782 39.759 38.000 -0.039 0.000 1.242 15 I HN 0.885 nan 8.210 nan 0.000 0.421 16 G N 4.881 113.652 108.800 -0.048 0.000 2.356 16 G HA2 -0.154 3.818 3.960 0.019 0.000 0.296 16 G HA3 -0.154 3.818 3.960 0.019 0.000 0.296 16 G C 1.038 175.917 174.900 -0.036 0.000 1.022 16 G CA 0.614 45.683 45.100 -0.051 0.000 0.961 16 G HN 2.055 nan 8.290 nan 0.000 0.510 17 G N -2.003 106.781 108.800 -0.026 0.000 2.189 17 G HA2 -0.289 3.682 3.960 0.019 0.000 0.267 17 G HA3 -0.289 3.682 3.960 0.019 0.000 0.267 17 G C 0.282 175.171 174.900 -0.018 0.000 0.975 17 G CA 1.195 46.283 45.100 -0.019 0.000 0.644 17 G HN 1.177 nan 8.290 nan 0.000 0.537 18 Q N -0.439 119.347 119.800 -0.023 0.000 2.293 18 Q HA 0.680 5.032 4.340 0.019 0.000 0.261 18 Q C 0.099 176.089 176.000 -0.017 0.000 0.960 18 Q CA -0.712 55.078 55.803 -0.021 0.000 0.882 18 Q CB 1.837 30.559 28.738 -0.027 0.000 1.275 18 Q HN 0.341 nan 8.270 nan 0.000 0.445 19 L N 3.005 124.220 121.223 -0.013 0.000 2.290 19 L HA 0.402 4.753 4.340 0.019 0.000 0.284 19 L C -0.138 176.727 176.870 -0.010 0.000 1.078 19 L CA 0.139 54.974 54.840 -0.009 0.000 0.815 19 L CB 0.472 42.528 42.059 -0.006 0.000 1.162 19 L HN 0.447 nan 8.230 nan 0.000 0.435 20 K N 2.419 122.815 120.400 -0.008 0.000 2.512 20 K HA 0.469 4.801 4.320 0.019 0.000 0.263 20 K C -1.277 175.320 176.600 -0.004 0.000 0.966 20 K CA -1.036 55.246 56.287 -0.008 0.000 0.851 20 K CB 2.362 34.854 32.500 -0.013 0.000 1.395 20 K HN 0.304 nan 8.250 nan 0.000 0.440 21 E N 0.812 121.010 120.200 -0.003 0.000 2.231 21 E HA 0.601 4.962 4.350 0.019 0.000 0.277 21 E C -1.060 175.539 176.600 -0.002 0.000 0.999 21 E CA -0.543 55.857 56.400 0.000 0.000 0.827 21 E CB 1.960 31.661 29.700 0.001 0.000 1.101 21 E HN 0.663 nan 8.360 nan 0.000 0.393 22 A N 2.229 125.049 122.820 0.001 0.000 2.539 22 A HA 0.566 4.897 4.320 0.019 0.000 0.296 22 A C -1.411 176.172 177.584 -0.000 0.000 1.073 22 A CA -0.738 51.298 52.037 -0.001 0.000 0.700 22 A CB 1.232 20.231 19.000 -0.002 0.000 1.296 22 A HN 0.430 nan 8.150 nan 0.000 0.405 23 L N 1.582 122.803 121.223 -0.003 0.000 2.292 23 L HA 0.580 4.932 4.340 0.019 0.000 0.284 23 L C -0.795 176.071 176.870 -0.006 0.000 1.065 23 L CA -0.199 54.639 54.840 -0.004 0.000 0.806 23 L CB 0.645 42.700 42.059 -0.007 0.000 1.175 23 L HN 0.574 nan 8.230 nan 0.000 0.431 24 L N 5.118 126.337 121.223 -0.007 0.000 2.385 24 L HA 0.279 4.630 4.340 0.019 0.000 0.281 24 L C -0.463 176.399 176.870 -0.014 0.000 1.106 24 L CA 0.013 54.847 54.840 -0.010 0.000 0.856 24 L CB 0.254 42.306 42.059 -0.011 0.000 1.186 24 L HN 0.618 nan 8.230 nan 0.000 0.453 25 D N 1.887 122.278 120.400 -0.015 0.000 2.454 25 D HA 0.110 4.761 4.640 0.019 0.000 0.247 25 D C 1.174 177.463 176.300 -0.017 0.000 1.129 25 D CA -0.374 53.616 54.000 -0.018 0.000 0.877 25 D CB 1.485 42.274 40.800 -0.017 0.000 1.082 25 D HN 0.571 nan 8.370 nan 0.000 0.537 26 T N -0.238 114.305 114.554 -0.019 0.000 2.962 26 T HA 0.003 4.364 4.350 0.019 0.000 0.270 26 T C 1.773 176.463 174.700 -0.016 0.000 1.088 26 T CA 0.757 62.848 62.100 -0.015 0.000 1.127 26 T CB 0.001 68.862 68.868 -0.013 0.000 0.883 26 T HN 0.297 nan 8.240 nan 0.000 0.493 27 G N 0.807 109.594 108.800 -0.022 0.000 2.848 27 G HA2 0.451 4.423 3.960 0.019 0.000 0.208 27 G HA3 0.451 4.423 3.960 0.019 0.000 0.208 27 G C 0.451 175.336 174.900 -0.025 0.000 1.152 27 G CA 0.076 45.161 45.100 -0.025 0.000 0.789 27 G HN 0.842 nan 8.290 nan 0.000 0.531 28 A N 0.331 123.139 122.820 -0.020 0.000 2.271 28 A HA 0.535 4.866 4.320 0.019 0.000 0.317 28 A C 0.701 178.279 177.584 -0.010 0.000 1.245 28 A CA -0.499 51.527 52.037 -0.018 0.000 0.857 28 A CB 0.933 19.924 19.000 -0.017 0.000 1.175 28 A HN 0.029 nan 8.150 nan 0.000 0.512 29 D N 0.991 121.387 120.400 -0.007 0.000 2.104 29 D HA -0.070 4.581 4.640 0.019 0.000 0.194 29 D C 0.007 176.311 176.300 0.007 0.000 0.994 29 D CA 1.678 55.679 54.000 0.002 0.000 0.830 29 D CB 0.279 41.083 40.800 0.007 0.000 0.959 29 D HN 0.640 nan 8.370 nan 0.000 0.452 30 D N -0.698 119.707 120.400 0.009 0.000 2.490 30 D HA 0.199 4.850 4.640 0.019 0.000 0.232 30 D C -0.480 175.827 176.300 0.013 0.000 1.053 30 D CA -0.339 53.671 54.000 0.016 0.000 0.914 30 D CB 1.994 42.810 40.800 0.027 0.000 1.431 30 D HN -0.224 nan 8.370 nan 0.000 0.483 31 T N 0.723 115.287 114.554 0.017 0.000 2.870 31 T HA 0.318 4.680 4.350 0.019 0.000 0.300 31 T C 0.094 174.805 174.700 0.018 0.000 0.989 31 T CA -0.214 61.894 62.100 0.014 0.000 1.139 31 T CB 0.546 69.423 68.868 0.016 0.000 0.920 31 T HN 0.050 nan 8.240 nan 0.000 0.537 32 V N 5.161 125.080 119.914 0.008 0.000 2.577 32 V HA 0.500 4.631 4.120 0.019 0.000 0.303 32 V C -0.520 175.573 176.094 -0.002 0.000 1.042 32 V CA -0.981 61.323 62.300 0.008 0.000 0.872 32 V CB 1.765 33.589 31.823 0.001 0.000 0.998 32 V HN 0.689 nan 8.190 nan 0.000 0.423 33 I N 2.464 123.032 120.570 -0.004 0.000 2.530 33 I HA 0.465 4.646 4.170 0.019 0.000 0.297 33 I C 0.562 176.666 176.117 -0.022 0.000 1.011 33 I CA -0.737 60.553 61.300 -0.017 0.000 1.107 33 I CB 2.019 40.003 38.000 -0.027 0.000 1.285 33 I HN 0.717 nan 8.210 nan 0.000 0.436 34 E N 3.633 123.818 120.200 -0.024 0.000 2.436 34 E HA -0.017 4.345 4.350 0.019 0.000 0.262 34 E C -0.161 176.418 176.600 -0.035 0.000 1.063 34 E CA -0.252 56.133 56.400 -0.026 0.000 0.944 34 E CB 0.561 30.248 29.700 -0.022 0.000 0.950 34 E HN 0.308 nan 8.360 nan 0.000 0.444 35 E N 2.271 122.450 120.200 -0.036 0.000 2.694 35 E HA -0.084 4.277 4.350 0.019 0.000 0.250 35 E C 0.075 176.645 176.600 -0.049 0.000 0.963 35 E CA 1.001 57.374 56.400 -0.046 0.000 0.949 35 E CB 0.012 29.687 29.700 -0.042 0.000 0.911 35 E HN 0.388 nan 8.360 nan 0.000 0.500 36 M N -0.590 118.971 119.600 -0.065 0.000 2.880 36 M HA 0.395 4.887 4.480 0.019 0.000 0.269 36 M C -0.570 175.675 176.300 -0.092 0.000 1.248 36 M CA -1.015 54.243 55.300 -0.071 0.000 0.821 36 M CB 1.940 34.493 32.600 -0.079 0.000 1.650 36 M HN 0.115 nan 8.290 nan 0.000 0.479 37 S N 0.683 116.332 115.700 -0.085 0.000 2.554 37 S HA 0.797 5.278 4.470 0.019 0.000 0.278 37 S C -1.019 173.472 174.600 -0.181 0.000 1.242 37 S CA -0.620 57.528 58.200 -0.087 0.000 1.051 37 S CB 0.448 63.629 63.200 -0.032 0.000 0.986 37 S HN 0.604 nan 8.310 nan 0.000 0.502 38 L N 4.785 125.826 121.223 -0.304 0.000 2.388 38 L HA 0.582 4.933 4.340 0.019 0.000 0.264 38 L C -2.156 174.602 176.870 -0.187 0.000 0.998 38 L CA -2.286 52.288 54.840 -0.443 0.000 0.817 38 L CB 2.478 43.924 42.059 -1.023 0.000 1.338 38 L HN 0.560 nan 8.230 nan 0.000 0.414 39 P HA 0.425 nan 4.420 nan 0.000 0.274 39 P C -0.127 177.290 177.300 0.195 0.000 1.231 39 P CA 0.219 63.361 63.100 0.070 0.000 0.790 39 P CB 1.272 32.993 31.700 0.034 0.000 0.951 40 G N 0.983 109.922 108.800 0.230 0.000 2.555 40 G HA2 -0.073 3.898 3.960 0.019 0.000 0.686 40 G HA3 -0.073 3.898 3.960 0.019 0.000 0.686 40 G C -0.873 174.197 174.900 0.283 0.000 1.275 40 G CA -1.024 44.221 45.100 0.242 0.000 0.871 40 G HN 0.606 nan 8.290 nan 0.000 0.603 41 R N -0.294 120.289 120.500 0.138 0.000 2.641 41 R HA 0.464 4.815 4.340 0.019 0.000 0.269 41 R C 0.420 176.707 176.300 -0.021 0.000 1.074 41 R CA 0.364 56.466 56.100 0.002 0.000 1.133 41 R CB 0.602 30.854 30.300 -0.080 0.000 1.029 41 R HN 0.829 nan 8.270 nan 0.000 0.488 42 W N 0.532 121.665 121.300 -0.278 0.000 3.029 42 W HA 0.564 5.234 4.660 0.017 0.000 0.339 42 W C -1.091 175.268 176.519 -0.267 0.000 1.198 42 W CA -1.102 55.943 57.345 -0.501 0.000 1.148 42 W CB 0.873 29.707 29.460 -1.045 0.000 1.451 42 W HN 0.457 nan 8.180 nan 0.000 0.564 43 K N 1.328 121.780 120.400 0.087 0.000 2.426 43 K HA 0.599 4.931 4.320 0.019 0.000 0.251 43 K C -2.832 173.958 176.600 0.318 0.000 0.941 43 K CA -1.857 54.450 56.287 0.035 0.000 0.808 43 K CB 2.636 35.111 32.500 -0.042 0.000 1.265 43 K HN 0.009 nan 8.250 nan 0.000 0.432 44 P HA 0.103 nan 4.420 nan 0.000 0.272 44 P C -1.281 176.107 177.300 0.146 0.000 1.223 44 P CA -0.235 63.046 63.100 0.301 0.000 0.784 44 P CB 0.945 32.797 31.700 0.255 0.000 0.923 45 K N 1.579 122.049 120.400 0.117 0.000 2.551 45 K HA 0.500 4.831 4.320 0.019 0.000 0.269 45 K C -1.109 175.548 176.600 0.094 0.000 0.949 45 K CA -0.748 55.592 56.287 0.089 0.000 0.849 45 K CB 1.599 34.148 32.500 0.083 0.000 1.411 45 K HN 0.329 nan 8.250 nan 0.000 0.432 46 M N 5.036 124.701 119.600 0.109 0.000 2.294 46 M HA 0.443 4.935 4.480 0.019 0.000 0.335 46 M C -0.299 176.157 176.300 0.260 0.000 1.079 46 M CA -0.762 54.645 55.300 0.178 0.000 0.982 46 M CB 1.006 33.686 32.600 0.133 0.000 1.651 46 M HN 0.579 nan 8.290 nan 0.000 0.437 47 I N -0.401 120.318 120.570 0.248 0.000 2.608 47 I HA 0.972 5.153 4.170 0.019 0.000 0.295 47 I C -0.169 175.889 176.117 -0.099 0.000 1.049 47 I CA -0.806 60.566 61.300 0.120 0.000 1.063 47 I CB 2.281 40.301 38.000 0.033 0.000 1.248 47 I HN 0.647 nan 8.210 nan 0.000 0.424 48 G N 2.519 111.027 108.800 -0.488 0.000 2.495 48 G HA2 0.784 4.756 3.960 0.019 0.000 0.318 48 G HA3 0.784 4.756 3.960 0.019 0.000 0.318 48 G C -0.658 173.915 174.900 -0.545 0.000 1.257 48 G CA -0.554 43.849 45.100 -1.162 0.000 0.962 48 G HN 1.117 nan 8.290 nan 0.000 0.483 49 G N -0.146 108.398 108.800 -0.427 0.000 2.871 49 G HA2 0.470 4.442 3.960 0.019 0.000 0.282 49 G HA3 0.470 4.442 3.960 0.019 0.000 0.282 49 G C -0.832 173.963 174.900 -0.175 0.000 1.212 49 G CA -0.947 44.013 45.100 -0.233 0.000 0.812 49 G HN 0.696 nan 8.290 nan 0.000 0.547 50 I N 1.726 122.231 120.570 -0.108 0.000 2.662 50 I HA 0.291 4.473 4.170 0.019 0.000 0.285 50 I C 1.496 177.575 176.117 -0.063 0.000 1.161 50 I CA 2.272 63.529 61.300 -0.072 0.000 1.415 50 I CB 0.733 38.702 38.000 -0.051 0.000 1.385 50 I HN 1.202 nan 8.210 nan 0.000 0.552 51 G N 3.453 112.226 108.800 -0.045 0.000 2.194 51 G HA2 -0.008 3.964 3.960 0.019 0.000 0.236 51 G HA3 -0.008 3.964 3.960 0.019 0.000 0.236 51 G C 0.554 175.445 174.900 -0.015 0.000 0.987 51 G CA -0.271 44.814 45.100 -0.024 0.000 0.635 51 G HN 1.559 nan 8.290 nan 0.000 0.520 52 G N -1.264 107.503 108.800 -0.054 0.000 2.428 52 G HA2 0.306 4.278 3.960 0.019 0.000 0.202 52 G HA3 0.306 4.278 3.960 0.019 0.000 0.202 52 G C -0.357 174.467 174.900 -0.126 0.000 1.247 52 G CA -0.212 44.881 45.100 -0.011 0.000 1.020 52 G HN 1.112 nan 8.290 nan 0.000 0.529 53 F N 0.855 120.806 119.950 0.002 0.000 2.425 53 F HA 0.757 5.294 4.527 0.017 0.000 0.331 53 F C 1.114 176.915 175.800 0.002 0.000 1.085 53 F CA -0.259 57.743 58.000 0.003 0.000 1.028 53 F CB 1.692 40.695 39.000 0.005 0.000 1.177 53 F HN 0.625 nan 8.300 nan 0.000 0.487 54 I N -0.473 120.199 120.570 0.170 0.000 2.740 54 I HA 0.554 4.736 4.170 0.019 0.000 0.303 54 I C -1.065 175.121 176.117 0.116 0.000 1.044 54 I CA -1.112 60.253 61.300 0.108 0.000 1.064 54 I CB 2.076 40.103 38.000 0.044 0.000 1.249 54 I HN 0.463 nan 8.210 nan 0.000 0.433 55 K N 4.425 124.871 120.400 0.077 0.000 2.201 55 K HA 0.641 4.972 4.320 0.019 0.000 0.278 55 K C -0.734 175.881 176.600 0.025 0.000 1.027 55 K CA -0.596 55.728 56.287 0.062 0.000 0.909 55 K CB 1.405 33.936 32.500 0.051 0.000 1.062 55 K HN 0.680 nan 8.250 nan 0.000 0.465 56 V N 0.797 120.725 119.914 0.024 0.000 3.126 56 V HA 0.623 4.754 4.120 0.019 0.000 0.314 56 V C -0.880 175.181 176.094 -0.054 0.000 1.138 56 V CA -1.268 61.020 62.300 -0.020 0.000 1.034 56 V CB 1.752 33.581 31.823 0.010 0.000 1.075 56 V HN 0.754 nan 8.190 nan 0.000 0.442 57 R N 1.600 122.007 120.500 -0.155 0.000 2.265 57 R HA 0.465 4.816 4.340 0.019 0.000 0.319 57 R C -0.616 175.651 176.300 -0.055 0.000 1.006 57 R CA -0.412 55.533 56.100 -0.258 0.000 0.880 57 R CB 1.634 31.420 30.300 -0.857 0.000 1.077 57 R HN 0.896 nan 8.270 nan 0.000 0.454 58 Q N 3.595 123.413 119.800 0.031 0.000 2.331 58 Q HA 0.194 4.545 4.340 0.019 0.000 0.257 58 Q C -1.440 174.550 176.000 -0.016 0.000 0.957 58 Q CA -0.436 55.403 55.803 0.058 0.000 0.923 58 Q CB 0.724 29.508 28.738 0.076 0.000 1.212 58 Q HN 0.531 nan 8.270 nan 0.000 0.443 59 Y N 2.601 122.970 120.300 0.115 0.000 2.335 59 Y HA 0.299 4.853 4.550 0.006 0.000 0.338 59 Y C -0.180 175.764 175.900 0.074 0.000 0.977 59 Y CA -0.787 57.381 58.100 0.113 0.000 1.114 59 Y CB 1.470 39.981 38.460 0.085 0.000 1.182 59 Y HN 0.624 nan 8.280 nan 0.000 0.463 60 D N 1.786 122.304 120.400 0.196 0.000 2.332 60 D HA 0.177 4.829 4.640 0.019 0.000 0.252 60 D C -0.255 176.115 176.300 0.118 0.000 1.050 60 D CA -0.296 53.780 54.000 0.126 0.000 0.970 60 D CB 0.913 41.763 40.800 0.082 0.000 1.141 60 D HN 0.567 nan 8.370 nan 0.000 0.485 61 Q N -0.466 119.382 119.800 0.081 0.000 2.468 61 Q HA -0.167 4.184 4.340 0.019 0.000 0.289 61 Q C -0.500 175.536 176.000 0.061 0.000 1.299 61 Q CA 0.399 56.239 55.803 0.063 0.000 0.838 61 Q CB -1.089 27.684 28.738 0.057 0.000 1.195 61 Q HN 0.355 nan 8.270 nan 0.000 0.456 62 I N 1.125 121.732 120.570 0.061 0.000 2.353 62 I HA 0.349 4.531 4.170 0.019 0.000 0.293 62 I C 0.785 176.916 176.117 0.023 0.000 0.992 62 I CA -0.668 60.654 61.300 0.036 0.000 1.268 62 I CB 1.085 39.101 38.000 0.027 0.000 1.387 62 I HN 0.117 nan 8.210 nan 0.000 0.478 63 I N 6.927 127.504 120.570 0.012 0.000 2.331 63 I HA 0.379 4.561 4.170 0.019 0.000 0.292 63 I C 0.056 176.175 176.117 0.004 0.000 0.998 63 I CA -0.085 61.222 61.300 0.011 0.000 1.267 63 I CB 0.943 38.950 38.000 0.011 0.000 1.386 63 I HN 0.290 nan 8.210 nan 0.000 0.476 64 I N 5.526 126.102 120.570 0.010 0.000 2.545 64 I HA 0.322 4.503 4.170 0.019 0.000 0.292 64 I C -0.467 175.662 176.117 0.020 0.000 1.040 64 I CA -0.891 60.414 61.300 0.008 0.000 1.068 64 I CB 2.005 40.010 38.000 0.008 0.000 1.251 64 I HN 0.459 nan 8.210 nan 0.000 0.424 65 E N 6.685 126.895 120.200 0.018 0.000 2.167 65 E HA 0.447 4.808 4.350 0.019 0.000 0.284 65 E C -0.760 175.864 176.600 0.039 0.000 1.016 65 E CA -0.375 56.043 56.400 0.029 0.000 0.817 65 E CB 2.148 31.857 29.700 0.014 0.000 1.080 65 E HN 0.418 nan 8.360 nan 0.000 0.397 66 I N 1.435 122.047 120.570 0.070 0.000 2.354 66 I HA 0.226 4.408 4.170 0.019 0.000 0.286 66 I C 0.565 176.755 176.117 0.122 0.000 1.007 66 I CA -0.494 60.849 61.300 0.071 0.000 1.167 66 I CB 1.373 39.403 38.000 0.050 0.000 1.320 66 I HN 0.587 nan 8.210 nan 0.000 0.458 67 A N 4.991 127.863 122.820 0.086 0.000 2.640 67 A HA -0.095 4.236 4.320 0.019 0.000 0.300 67 A C 1.530 179.182 177.584 0.113 0.000 1.499 67 A CA 0.956 53.054 52.037 0.100 0.000 0.759 67 A CB -1.841 17.230 19.000 0.119 0.000 1.048 67 A HN 1.810 nan 8.150 nan 0.000 0.450 68 G N -2.321 106.503 108.800 0.041 0.000 2.179 68 G HA2 -0.259 3.712 3.960 0.019 0.000 0.260 68 G HA3 -0.259 3.712 3.960 0.019 0.000 0.260 68 G C -0.094 174.710 174.900 -0.159 0.000 0.977 68 G CA 1.039 46.103 45.100 -0.060 0.000 0.641 68 G HN 1.733 nan 8.290 nan 0.000 0.533 69 H N 0.177 119.248 119.070 0.001 0.000 2.488 69 H HA 0.555 5.121 4.556 0.018 0.000 0.322 69 H C 0.361 175.690 175.328 0.002 0.000 1.078 69 H CA -0.424 55.626 56.048 0.002 0.000 1.260 69 H CB 1.325 31.089 29.762 0.003 0.000 1.425 69 H HN 0.185 nan 8.280 nan 0.000 0.471 70 K N 2.537 122.995 120.400 0.097 0.000 2.339 70 K HA 0.564 4.896 4.320 0.019 0.000 0.286 70 K C -0.842 175.798 176.600 0.066 0.000 1.050 70 K CA -0.349 55.974 56.287 0.061 0.000 0.956 70 K CB 0.350 32.870 32.500 0.033 0.000 0.990 70 K HN 0.748 nan 8.250 nan 0.000 0.475 71 A N 4.796 127.644 122.820 0.048 0.000 2.454 71 A HA 0.647 4.978 4.320 0.019 0.000 0.302 71 A C -1.400 176.200 177.584 0.028 0.000 1.079 71 A CA -0.892 51.166 52.037 0.036 0.000 0.731 71 A CB 1.124 20.142 19.000 0.030 0.000 1.299 71 A HN 0.813 nan 8.150 nan 0.000 0.413 72 I N 0.651 121.236 120.570 0.026 0.000 2.545 72 I HA 0.766 4.948 4.170 0.019 0.000 0.292 72 I C 0.204 176.338 176.117 0.028 0.000 1.040 72 I CA 0.300 61.616 61.300 0.026 0.000 1.068 72 I CB 2.096 40.111 38.000 0.026 0.000 1.251 72 I HN 1.157 nan 8.210 nan 0.000 0.424 73 G N 3.557 112.377 108.800 0.034 0.000 2.335 73 G HA2 0.161 4.133 3.960 0.019 0.000 0.291 73 G HA3 0.161 4.133 3.960 0.019 0.000 0.291 73 G C -1.270 173.662 174.900 0.053 0.000 1.261 73 G CA -0.625 44.498 45.100 0.039 0.000 0.871 73 G HN 0.455 nan 8.290 nan 0.000 0.491 74 T N 0.334 114.922 114.554 0.057 0.000 2.884 74 T HA 0.499 4.860 4.350 0.019 0.000 0.298 74 T C -0.159 174.588 174.700 0.079 0.000 0.998 74 T CA 0.123 62.269 62.100 0.078 0.000 1.124 74 T CB 1.190 70.099 68.868 0.068 0.000 0.931 74 T HN 0.650 nan 8.240 nan 0.000 0.531 75 V N 5.388 125.371 119.914 0.114 0.000 2.483 75 V HA 0.402 4.533 4.120 0.019 0.000 0.297 75 V C -0.123 176.062 176.094 0.151 0.000 1.027 75 V CA -0.872 61.486 62.300 0.097 0.000 0.855 75 V CB 1.522 33.377 31.823 0.054 0.000 0.995 75 V HN 0.710 nan 8.190 nan 0.000 0.424 76 L N 5.142 126.427 121.223 0.102 0.000 2.334 76 L HA 0.694 5.046 4.340 0.019 0.000 0.277 76 L C -0.552 176.366 176.870 0.080 0.000 1.075 76 L CA -0.696 54.206 54.840 0.103 0.000 0.804 76 L CB 1.635 43.731 42.059 0.061 0.000 1.174 76 L HN 0.326 nan 8.230 nan 0.000 0.438 77 V N 1.691 121.657 119.914 0.087 0.000 2.588 77 V HA 0.929 5.061 4.120 0.019 0.000 0.304 77 V C 0.273 176.352 176.094 -0.025 0.000 1.042 77 V CA -0.267 62.050 62.300 0.028 0.000 0.877 77 V CB 1.518 33.364 31.823 0.039 0.000 0.996 77 V HN 1.011 nan 8.190 nan 0.000 0.425 78 G N 4.664 113.445 108.800 -0.032 0.000 2.428 78 G HA2 0.500 4.472 3.960 0.019 0.000 0.304 78 G HA3 0.500 4.472 3.960 0.019 0.000 0.304 78 G C -3.151 171.732 174.900 -0.029 0.000 1.303 78 G CA -0.586 44.490 45.100 -0.041 0.000 0.825 78 G HN 0.389 nan 8.290 nan 0.000 0.484 79 P HA 0.182 nan 4.420 nan 0.000 0.225 79 P C 0.267 177.559 177.300 -0.012 0.000 1.768 79 P CA 0.247 63.337 63.100 -0.017 0.000 0.943 79 P CB -0.126 31.567 31.700 -0.012 0.000 1.936 80 T N 1.946 116.492 114.554 -0.014 0.000 2.897 80 T HA 0.251 4.613 4.350 0.019 0.000 0.294 80 T C -1.105 173.587 174.700 -0.014 0.000 1.004 80 T CA -1.839 60.253 62.100 -0.014 0.000 1.106 80 T CB 0.644 69.503 68.868 -0.015 0.000 0.949 80 T HN 0.079 nan 8.240 nan 0.000 0.520 81 P HA 0.106 nan 4.420 nan 0.000 0.231 81 P C 0.143 177.435 177.300 -0.012 0.000 1.168 81 P CA 0.400 63.493 63.100 -0.012 0.000 0.779 81 P CB -0.073 31.620 31.700 -0.012 0.000 0.844 82 V N -3.353 116.553 119.914 -0.013 0.000 2.925 82 V HA 0.514 4.645 4.120 0.019 0.000 0.311 82 V C -0.885 175.201 176.094 -0.012 0.000 1.104 82 V CA -1.512 60.781 62.300 -0.012 0.000 0.954 82 V CB 1.523 33.339 31.823 -0.012 0.000 1.022 82 V HN -0.196 nan 8.190 nan 0.000 0.427 83 N N 1.638 120.331 118.700 -0.011 0.000 2.458 83 N HA 0.560 5.312 4.740 0.019 0.000 0.270 83 N C -0.460 175.044 175.510 -0.009 0.000 1.102 83 N CA -0.352 52.692 53.050 -0.011 0.000 0.967 83 N CB 1.714 40.195 38.487 -0.011 0.000 1.078 83 N HN 0.939 nan 8.380 nan 0.000 0.471 84 V N 0.631 120.540 119.914 -0.009 0.000 2.540 84 V HA 0.521 4.653 4.120 0.019 0.000 0.302 84 V C -0.444 175.646 176.094 -0.006 0.000 1.035 84 V CA -0.962 61.333 62.300 -0.009 0.000 0.873 84 V CB 1.305 33.121 31.823 -0.012 0.000 0.992 84 V HN 0.421 nan 8.190 nan 0.000 0.428 85 I N 5.363 125.930 120.570 -0.005 0.000 2.301 85 I HA 0.569 4.750 4.170 0.019 0.000 0.292 85 I C 1.093 177.206 176.117 -0.005 0.000 1.046 85 I CA 0.484 61.782 61.300 -0.003 0.000 1.282 85 I CB 0.532 38.530 38.000 -0.003 0.000 1.409 85 I HN 0.941 nan 8.210 nan 0.000 0.484 86 G N 5.815 114.613 108.800 -0.002 0.000 2.557 86 G HA2 0.373 4.345 3.960 0.019 0.000 0.302 86 G HA3 0.373 4.345 3.960 0.019 0.000 0.302 86 G C 0.901 175.800 174.900 -0.003 0.000 1.311 86 G CA -0.551 44.547 45.100 -0.003 0.000 1.030 86 G HN 0.568 nan 8.290 nan 0.000 0.509 87 R N 0.116 120.615 120.500 -0.003 0.000 2.127 87 R HA -0.145 4.206 4.340 0.019 0.000 0.238 87 R C 2.384 178.684 176.300 0.000 0.000 1.134 87 R CA 1.479 57.578 56.100 -0.003 0.000 0.975 87 R CB -0.169 30.131 30.300 -0.001 0.000 0.865 87 R HN 0.709 nan 8.270 nan 0.000 0.447 88 N N 1.132 119.835 118.700 0.006 0.000 2.272 88 N HA -0.190 4.562 4.740 0.019 0.000 0.185 88 N C 1.463 176.979 175.510 0.009 0.000 1.014 88 N CA 1.450 54.506 53.050 0.010 0.000 0.870 88 N CB -0.153 38.344 38.487 0.017 0.000 0.975 88 N HN 0.311 nan 8.380 nan 0.000 0.433 89 L N -0.359 120.867 121.223 0.005 0.000 2.537 89 L HA 0.233 4.584 4.340 0.019 0.000 0.224 89 L C 2.386 179.250 176.870 -0.009 0.000 1.065 89 L CA -0.042 54.800 54.840 0.003 0.000 0.860 89 L CB -0.096 41.968 42.059 0.008 0.000 1.086 89 L HN -0.028 nan 8.230 nan 0.000 0.482 90 L N 0.380 121.595 121.223 -0.014 0.000 2.079 90 L HA -0.220 4.132 4.340 0.019 0.000 0.210 90 L C 2.816 179.667 176.870 -0.032 0.000 1.081 90 L CA 2.092 56.916 54.840 -0.027 0.000 0.752 90 L CB -1.000 41.046 42.059 -0.022 0.000 0.896 90 L HN 0.459 nan 8.230 nan 0.000 0.433 91 T N -3.614 110.928 114.554 -0.019 0.000 2.788 91 T HA -0.212 4.149 4.350 0.019 0.000 0.268 91 T C 1.789 176.476 174.700 -0.021 0.000 1.044 91 T CA 0.878 62.967 62.100 -0.018 0.000 1.139 91 T CB -0.232 68.631 68.868 -0.008 0.000 0.867 91 T HN 0.270 nan 8.240 nan 0.000 0.454 92 Q N 1.234 121.024 119.800 -0.016 0.000 2.297 92 Q HA 0.171 4.522 4.340 0.019 0.000 0.204 92 Q C 2.365 178.351 176.000 -0.022 0.000 0.962 92 Q CA 0.885 56.683 55.803 -0.009 0.000 0.879 92 Q CB -0.389 28.352 28.738 0.005 0.000 0.947 92 Q HN 0.898 nan 8.270 nan 0.000 0.462 93 I N -4.087 116.446 120.570 -0.062 0.000 3.875 93 I HA 0.371 4.552 4.170 0.019 0.000 0.329 93 I C 0.743 176.757 176.117 -0.172 0.000 1.295 93 I CA 0.552 61.758 61.300 -0.156 0.000 1.129 93 I CB -0.079 37.765 38.000 -0.260 0.000 1.008 93 I HN 0.113 nan 8.210 nan 0.000 0.413 94 G N 1.921 110.667 108.800 -0.089 0.000 2.160 94 G HA2 -0.215 3.757 3.960 0.019 0.000 0.244 94 G HA3 -0.215 3.757 3.960 0.019 0.000 0.244 94 G C 0.342 175.201 174.900 -0.069 0.000 1.022 94 G CA 0.055 45.115 45.100 -0.066 0.000 0.741 94 G HN 0.943 nan 8.290 nan 0.000 0.508 95 A N 0.160 122.937 122.820 -0.072 0.000 2.440 95 A HA 0.800 5.132 4.320 0.019 0.000 0.251 95 A C 0.830 178.395 177.584 -0.033 0.000 1.089 95 A CA 1.146 53.148 52.037 -0.058 0.000 0.779 95 A CB 0.470 19.436 19.000 -0.057 0.000 1.022 95 A HN 1.878 nan 8.150 nan 0.000 0.492 96 T N -0.275 114.265 114.554 -0.024 0.000 2.906 96 T HA 0.597 4.958 4.350 0.019 0.000 0.295 96 T C -0.847 173.856 174.700 0.004 0.000 1.075 96 T CA -0.698 61.396 62.100 -0.010 0.000 1.005 96 T CB 1.175 70.034 68.868 -0.015 0.000 1.136 96 T HN 0.759 nan 8.240 nan 0.000 0.498 97 L N 2.181 123.420 121.223 0.027 0.000 2.287 97 L HA 0.553 4.904 4.340 0.019 0.000 0.287 97 L C -0.834 176.097 176.870 0.102 0.000 1.022 97 L CA -0.433 54.447 54.840 0.066 0.000 0.814 97 L CB 0.756 42.865 42.059 0.084 0.000 1.217 97 L HN 0.704 nan 8.230 nan 0.000 0.420 98 N N 6.031 124.791 118.700 0.101 0.000 2.342 98 N HA 0.630 5.382 4.740 0.019 0.000 0.293 98 N C -1.197 174.422 175.510 0.181 0.000 1.026 98 N CA -0.197 52.886 53.050 0.055 0.000 0.857 98 N CB 2.078 40.566 38.487 0.002 0.000 1.256 98 N HN 0.539 nan 8.380 nan 0.000 0.484 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.538 4.527 0.018 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574