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 2rcf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKIMQVEKTL VSTNRIADMG HKPLLVVWEK PGAPRQVAVD AIGCIPGDWV DATA SEQUENCE LCVGSSAARE AAGSKSYPSD LTIIGIIDQW N 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 K N 1.580 121.971 120.400 -0.016 0.000 2.203 2 K HA 0.749 5.070 4.320 0.002 0.000 0.251 2 K C -1.089 175.489 176.600 -0.037 0.000 0.944 2 K CA -0.407 55.875 56.287 -0.009 0.000 0.829 2 K CB 1.538 34.051 32.500 0.022 0.000 1.125 2 K HN 0.698 nan 8.250 nan 0.000 0.430 3 I N 3.274 123.809 120.570 -0.057 0.000 2.342 3 I HA 0.320 4.491 4.170 0.002 0.000 0.291 3 I C 0.206 176.381 176.117 0.098 0.000 1.010 3 I CA -0.064 61.169 61.300 -0.111 0.000 1.308 3 I CB 0.520 38.296 38.000 -0.373 0.000 1.400 3 I HN 0.276 nan 8.210 nan 0.000 0.488 4 M N 5.235 124.942 119.600 0.178 0.000 2.575 4 M HA 0.377 4.858 4.480 0.002 0.000 0.284 4 M C -0.978 175.421 176.300 0.165 0.000 1.253 4 M CA -0.681 54.765 55.300 0.243 0.000 0.861 4 M CB 2.730 35.408 32.600 0.129 0.000 1.733 4 M HN 0.467 nan 8.290 nan 0.000 0.462 5 Q N 1.234 120.989 119.800 -0.076 0.000 2.274 5 Q HA 0.570 4.911 4.340 0.002 0.000 0.260 5 Q C -1.461 174.439 176.000 -0.167 0.000 0.974 5 Q CA -0.664 54.842 55.803 -0.496 0.000 0.876 5 Q CB 2.049 30.144 28.738 -1.071 0.000 1.297 5 Q HN 0.595 nan 8.270 nan 0.000 0.446 6 V N 4.303 124.087 119.914 -0.217 0.000 2.470 6 V HA -0.011 4.111 4.120 0.002 0.000 0.276 6 V C 0.981 176.954 176.094 -0.202 0.000 1.040 6 V CA 0.365 62.554 62.300 -0.184 0.000 1.008 6 V CB 1.074 32.815 31.823 -0.138 0.000 0.990 6 V HN 0.952 nan 8.190 nan 0.000 0.477 7 E N 4.827 124.825 120.200 -0.335 0.000 2.057 7 E HA 0.064 4.415 4.350 0.002 0.000 0.190 7 E C 0.560 177.017 176.600 -0.238 0.000 0.969 7 E CA 0.704 56.884 56.400 -0.366 0.000 0.812 7 E CB 0.480 29.651 29.700 -0.882 0.000 0.777 7 E HN 0.822 nan 8.360 nan 0.000 0.455 8 K N -1.138 119.117 120.400 -0.243 0.000 2.617 8 K HA 0.299 4.620 4.320 0.002 0.000 0.293 8 K C -1.215 175.303 176.600 -0.137 0.000 1.034 8 K CA -0.792 55.398 56.287 -0.161 0.000 0.884 8 K CB 1.235 33.644 32.500 -0.153 0.000 1.541 8 K HN -0.248 nan 8.250 nan 0.000 0.409 9 T N 1.748 116.245 114.554 -0.095 0.000 2.907 9 T HA 0.151 4.502 4.350 0.002 0.000 0.298 9 T C -0.363 174.293 174.700 -0.074 0.000 1.017 9 T CA -0.642 61.413 62.100 -0.074 0.000 1.118 9 T CB 0.359 69.197 68.868 -0.050 0.000 0.948 9 T HN 0.375 nan 8.240 nan 0.000 0.531 10 L N 5.251 126.436 121.223 -0.064 0.000 2.257 10 L HA 0.421 4.762 4.340 0.002 0.000 0.290 10 L C -0.755 176.094 176.870 -0.034 0.000 1.044 10 L CA -0.457 54.350 54.840 -0.056 0.000 0.810 10 L CB 0.722 42.748 42.059 -0.054 0.000 1.193 10 L HN 0.378 nan 8.230 nan 0.000 0.425 11 V N 4.898 124.793 119.914 -0.031 0.000 2.368 11 V HA 0.229 4.351 4.120 0.002 0.000 0.266 11 V C 0.587 176.672 176.094 -0.015 0.000 1.045 11 V CA -0.163 62.126 62.300 -0.019 0.000 0.899 11 V CB 1.020 32.832 31.823 -0.019 0.000 1.006 11 V HN 0.864 nan 8.190 nan 0.000 0.470 12 S N 3.032 118.727 115.700 -0.008 0.000 2.395 12 S HA 0.191 4.662 4.470 0.002 0.000 0.207 12 S C 1.020 175.618 174.600 -0.003 0.000 1.454 12 S CA -0.039 58.156 58.200 -0.008 0.000 1.211 12 S CB 1.227 64.421 63.200 -0.010 0.000 1.093 12 S HN 0.856 nan 8.310 nan 0.000 0.472 13 T N 2.578 117.130 114.554 -0.003 0.000 2.821 13 T HA -0.007 4.345 4.350 0.002 0.000 0.267 13 T C 0.863 175.561 174.700 -0.004 0.000 1.046 13 T CA 1.162 63.263 62.100 0.002 0.000 1.139 13 T CB -0.289 68.580 68.868 0.002 0.000 0.871 13 T HN 0.519 nan 8.240 nan 0.000 0.454 14 N N 2.094 120.788 118.700 -0.009 0.000 2.767 14 N HA 0.182 4.923 4.740 0.002 0.000 0.238 14 N C -0.646 174.852 175.510 -0.020 0.000 1.083 14 N CA -0.445 52.596 53.050 -0.014 0.000 0.964 14 N CB 0.004 38.483 38.487 -0.013 0.000 1.252 14 N HN 0.608 nan 8.380 nan 0.000 0.512 15 R N 2.002 122.487 120.500 -0.026 0.000 2.837 15 R HA 0.520 4.861 4.340 0.002 0.000 0.271 15 R C 0.337 176.605 176.300 -0.052 0.000 0.993 15 R CA -0.919 55.160 56.100 -0.036 0.000 0.931 15 R CB 0.863 31.143 30.300 -0.032 0.000 1.206 15 R HN 0.251 nan 8.270 nan 0.000 0.474 16 I N -0.139 120.391 120.570 -0.067 0.000 2.872 16 I HA 0.149 4.320 4.170 0.002 0.000 0.291 16 I C 1.118 177.172 176.117 -0.104 0.000 1.216 16 I CA 0.147 61.398 61.300 -0.082 0.000 1.424 16 I CB 0.995 38.939 38.000 -0.093 0.000 1.351 16 I HN 0.890 nan 8.210 nan 0.000 0.592 17 A N 3.538 126.300 122.820 -0.098 0.000 1.972 17 A HA -0.150 4.171 4.320 0.002 0.000 0.219 17 A C 1.702 179.202 177.584 -0.140 0.000 1.169 17 A CA 1.479 53.451 52.037 -0.108 0.000 0.635 17 A CB -0.699 18.250 19.000 -0.084 0.000 0.810 17 A HN 0.929 nan 8.150 nan 0.000 0.446 18 D N -0.157 120.146 120.400 -0.163 0.000 2.354 18 D HA -0.137 4.504 4.640 0.002 0.000 0.216 18 D C 1.704 177.777 176.300 -0.378 0.000 0.970 18 D CA 0.927 54.792 54.000 -0.225 0.000 0.905 18 D CB -0.264 40.393 40.800 -0.238 0.000 0.903 18 D HN 0.510 nan 8.370 nan 0.000 0.508 19 M N -0.200 119.204 119.600 -0.328 0.000 2.476 19 M HA 0.066 4.547 4.480 0.002 0.000 0.262 19 M C 1.521 177.830 176.300 0.014 0.000 1.079 19 M CA 0.636 55.761 55.300 -0.292 0.000 1.104 19 M CB -0.248 32.278 32.600 -0.124 0.000 1.409 19 M HN 0.018 nan 8.290 nan 0.000 0.467 20 G N 0.906 109.657 108.800 -0.082 0.000 2.566 20 G HA2 -0.286 3.675 3.960 0.002 0.000 0.280 20 G HA3 -0.286 3.675 3.960 0.002 0.000 0.280 20 G C 0.099 174.867 174.900 -0.219 0.000 1.225 20 G CA 0.159 45.184 45.100 -0.126 0.000 0.966 20 G HN 0.603 nan 8.290 nan 0.000 0.560 21 H N 1.494 120.606 119.070 0.071 0.000 2.505 21 H HA 0.196 4.753 4.556 0.002 0.000 0.286 21 H C 0.701 176.056 175.328 0.044 0.000 1.072 21 H CA 0.146 56.221 56.048 0.044 0.000 1.141 21 H CB 0.260 30.037 29.762 0.025 0.000 1.550 21 H HN 0.184 nan 8.280 nan 0.000 0.547 22 K N 2.322 122.813 120.400 0.151 0.000 2.451 22 K HA 0.121 4.442 4.320 0.002 0.000 0.280 22 K C -2.329 174.314 176.600 0.072 0.000 1.020 22 K CA -1.685 54.653 56.287 0.085 0.000 1.008 22 K CB 0.160 32.686 32.500 0.043 0.000 0.917 22 K HN 0.150 nan 8.250 nan 0.000 0.478 23 P HA 0.173 nan 4.420 nan 0.000 0.271 23 P C -0.431 176.875 177.300 0.009 0.000 1.216 23 P CA -0.114 62.997 63.100 0.019 0.000 0.771 23 P CB 0.505 32.204 31.700 -0.001 0.000 0.864 24 L N 3.369 124.596 121.223 0.006 0.000 2.317 24 L HA 0.528 4.870 4.340 0.002 0.000 0.281 24 L C -0.065 176.785 176.870 -0.033 0.000 1.024 24 L CA -0.676 54.161 54.840 -0.006 0.000 0.810 24 L CB 0.969 43.031 42.059 0.004 0.000 1.240 24 L HN 0.176 nan 8.230 nan 0.000 0.427 25 L N 3.068 124.261 121.223 -0.050 0.000 2.386 25 L HA 0.525 4.866 4.340 0.002 0.000 0.271 25 L C -0.500 176.304 176.870 -0.110 0.000 0.993 25 L CA -0.987 53.804 54.840 -0.081 0.000 0.819 25 L CB 2.574 44.585 42.059 -0.080 0.000 1.294 25 L HN 0.227 nan 8.230 nan 0.000 0.414 26 V N 3.521 123.339 119.914 -0.161 0.000 2.508 26 V HA 0.296 4.418 4.120 0.002 0.000 0.281 26 V C 0.107 176.022 176.094 -0.298 0.000 1.041 26 V CA -0.346 61.817 62.300 -0.229 0.000 1.016 26 V CB 1.313 32.956 31.823 -0.300 0.000 0.984 26 V HN 0.520 nan 8.190 nan 0.000 0.478 27 V N 2.356 122.122 119.914 -0.248 0.000 2.962 27 V HA 0.920 5.041 4.120 0.002 0.000 0.313 27 V C -1.334 174.723 176.094 -0.060 0.000 1.099 27 V CA -0.767 61.422 62.300 -0.186 0.000 0.971 27 V CB 2.172 33.958 31.823 -0.062 0.000 1.028 27 V HN 0.988 nan 8.190 nan 0.000 0.430 28 W N 0.510 121.781 121.300 -0.047 0.000 3.118 28 W HA 0.714 5.375 4.660 0.001 0.000 0.328 28 W C 0.299 176.838 176.519 0.033 0.000 1.239 28 W CA -1.423 55.917 57.345 -0.008 0.000 1.176 28 W CB 0.914 30.370 29.460 -0.008 0.000 1.433 28 W HN 0.640 nan 8.180 nan 0.000 0.562 29 E N 0.936 121.312 120.200 0.294 0.000 2.150 29 E HA -0.136 4.215 4.350 0.002 0.000 0.193 29 E C 0.036 176.793 176.600 0.261 0.000 0.985 29 E CA 1.530 58.078 56.400 0.246 0.000 0.814 29 E CB 0.285 30.083 29.700 0.164 0.000 0.752 29 E HN 0.489 nan 8.360 nan 0.000 0.466 30 K N -0.802 119.610 120.400 0.020 0.000 2.579 30 K HA 0.393 4.714 4.320 0.002 0.000 0.284 30 K C -3.165 172.911 176.600 -0.874 0.000 0.990 30 K CA -2.101 54.090 56.287 -0.161 0.000 0.880 30 K CB 1.180 33.675 32.500 -0.008 0.000 1.488 30 K HN -0.343 nan 8.250 nan 0.000 0.425 31 P HA 0.011 nan 4.420 nan 0.000 0.262 31 P C 0.575 177.305 177.300 -0.950 0.000 1.182 31 P CA 1.614 63.795 63.100 -1.531 0.000 0.761 31 P CB 0.540 31.851 31.700 -0.650 0.000 0.795 32 G N 1.845 110.053 108.800 -0.988 0.000 2.234 32 G HA2 -0.187 3.774 3.960 0.002 0.000 0.235 32 G HA3 -0.187 3.774 3.960 0.002 0.000 0.235 32 G C 0.487 175.322 174.900 -0.108 0.000 0.997 32 G CA 0.026 44.947 45.100 -0.298 0.000 0.623 32 G HN 0.844 nan 8.290 nan 0.000 0.514 33 A N 1.037 123.770 122.820 -0.145 0.000 2.346 33 A HA 0.672 4.993 4.320 0.002 0.000 0.252 33 A C -1.599 176.111 177.584 0.210 0.000 1.089 33 A CA -0.455 51.607 52.037 0.042 0.000 0.797 33 A CB -0.093 18.931 19.000 0.039 0.000 1.047 33 A HN 0.216 nan 8.150 nan 0.000 0.494 34 P HA 0.121 nan 4.420 nan 0.000 0.264 34 P C -0.480 176.943 177.300 0.204 0.000 1.193 34 P CA 0.359 63.556 63.100 0.161 0.000 0.763 34 P CB 0.308 32.068 31.700 0.100 0.000 0.810 35 R N 2.750 123.348 120.500 0.164 0.000 2.438 35 R HA 0.249 4.590 4.340 0.002 0.000 0.287 35 R C 0.514 176.831 176.300 0.029 0.000 1.077 35 R CA -0.016 56.126 56.100 0.070 0.000 1.034 35 R CB 0.440 30.714 30.300 -0.043 0.000 0.993 35 R HN 0.554 nan 8.270 nan 0.000 0.459 36 Q N 0.706 120.508 119.800 0.003 0.000 2.552 36 Q HA 0.569 4.910 4.340 0.002 0.000 0.289 36 Q C -1.178 174.795 176.000 -0.044 0.000 1.097 36 Q CA -1.111 54.689 55.803 -0.006 0.000 0.812 36 Q CB 2.732 31.483 28.738 0.021 0.000 1.460 36 Q HN 0.248 nan 8.270 nan 0.000 0.452 37 V N 0.549 120.445 119.914 -0.031 0.000 2.540 37 V HA 0.782 4.904 4.120 0.002 0.000 0.302 37 V C -0.979 175.104 176.094 -0.019 0.000 1.035 37 V CA -0.605 61.671 62.300 -0.039 0.000 0.873 37 V CB 1.455 33.258 31.823 -0.033 0.000 0.992 37 V HN 0.824 nan 8.190 nan 0.000 0.428 38 A N 3.585 126.390 122.820 -0.026 0.000 2.374 38 A HA 0.852 5.174 4.320 0.002 0.000 0.317 38 A C -0.594 176.982 177.584 -0.015 0.000 1.094 38 A CA -0.652 51.376 52.037 -0.015 0.000 0.765 38 A CB 1.977 20.963 19.000 -0.023 0.000 1.268 38 A HN 1.202 nan 8.150 nan 0.000 0.438 39 V N 1.284 121.192 119.914 -0.010 0.000 2.530 39 V HA 0.384 4.505 4.120 0.002 0.000 0.282 39 V C -0.435 175.624 176.094 -0.058 0.000 1.048 39 V CA -0.223 62.060 62.300 -0.028 0.000 0.997 39 V CB 1.128 32.919 31.823 -0.054 0.000 0.987 39 V HN 0.851 nan 8.190 nan 0.000 0.477 40 D N 5.310 125.679 120.400 -0.052 0.000 2.365 40 D HA 0.491 5.133 4.640 0.002 0.000 0.237 40 D C 0.565 176.826 176.300 -0.065 0.000 1.190 40 D CA 0.368 54.337 54.000 -0.052 0.000 0.867 40 D CB 1.444 42.220 40.800 -0.039 0.000 1.050 40 D HN 0.746 nan 8.370 nan 0.000 0.491 41 A N 4.467 127.244 122.820 -0.071 0.000 2.308 41 A HA 0.125 4.446 4.320 0.002 0.000 0.217 41 A C 1.516 179.070 177.584 -0.050 0.000 1.216 41 A CA -0.013 51.978 52.037 -0.077 0.000 0.864 41 A CB 0.020 18.964 19.000 -0.093 0.000 0.902 41 A HN 0.616 nan 8.150 nan 0.000 0.499 42 I N -1.422 119.125 120.570 -0.038 0.000 3.300 42 I HA 0.235 4.406 4.170 0.002 0.000 0.279 42 I C 1.145 177.250 176.117 -0.020 0.000 1.172 42 I CA 1.652 62.937 61.300 -0.026 0.000 1.431 42 I CB -0.474 37.514 38.000 -0.020 0.000 1.240 42 I HN 0.431 nan 8.210 nan 0.000 0.453 43 G N 2.049 110.837 108.800 -0.022 0.000 2.662 43 G HA2 -0.098 3.863 3.960 0.002 0.000 0.558 43 G HA3 -0.098 3.863 3.960 0.002 0.000 0.558 43 G C -0.598 174.293 174.900 -0.015 0.000 1.081 43 G CA -0.584 44.505 45.100 -0.017 0.000 1.261 43 G HN 0.230 nan 8.290 nan 0.000 0.559 44 C N 2.034 121.322 119.300 -0.021 0.000 2.562 44 C HA 0.927 5.388 4.460 0.002 0.000 0.332 44 C C 0.820 175.794 174.990 -0.027 0.000 1.201 44 C CA -0.619 58.385 59.018 -0.022 0.000 1.803 44 C CB 1.233 28.954 27.740 -0.030 0.000 2.328 44 C HN 0.970 nan 8.230 nan 0.000 0.500 45 I N -0.848 119.706 120.570 -0.027 0.000 2.846 45 I HA 0.602 4.774 4.170 0.002 0.000 0.307 45 I C -2.958 173.131 176.117 -0.048 0.000 1.053 45 I CA -2.628 58.653 61.300 -0.031 0.000 1.050 45 I CB 1.336 39.325 38.000 -0.018 0.000 1.239 45 I HN 0.288 nan 8.210 nan 0.000 0.439 46 P HA 0.133 nan 4.420 nan 0.000 0.264 46 P C 0.727 177.989 177.300 -0.062 0.000 1.183 46 P CA 1.316 64.374 63.100 -0.070 0.000 0.763 46 P CB 0.607 32.273 31.700 -0.057 0.000 0.807 47 G N 2.079 110.818 108.800 -0.102 0.000 2.254 47 G HA2 -0.192 3.770 3.960 0.002 0.000 0.225 47 G HA3 -0.192 3.770 3.960 0.002 0.000 0.225 47 G C -0.032 174.765 174.900 -0.171 0.000 1.003 47 G CA -0.331 44.699 45.100 -0.117 0.000 0.622 47 G HN 0.510 nan 8.290 nan 0.000 0.507 48 D N 0.498 120.830 120.400 -0.112 0.000 2.488 48 D HA 0.323 4.965 4.640 0.002 0.000 0.238 48 D C 0.203 176.412 176.300 -0.151 0.000 1.138 48 D CA 0.233 54.202 54.000 -0.052 0.000 0.873 48 D CB 0.277 41.067 40.800 -0.016 0.000 1.183 48 D HN 0.352 nan 8.370 nan 0.000 0.458 49 W N 2.018 123.354 121.300 0.060 0.000 2.338 49 W HA 0.394 5.055 4.660 0.001 0.000 0.307 49 W C 0.048 176.533 176.519 -0.057 0.000 1.167 49 W CA -0.652 56.701 57.345 0.013 0.000 1.208 49 W CB 0.868 30.351 29.460 0.038 0.000 1.228 49 W HN 0.068 nan 8.180 nan 0.000 0.499 50 V N 2.272 122.259 119.914 0.122 0.000 2.914 50 V HA 0.638 4.759 4.120 0.002 0.000 0.314 50 V C -1.224 174.859 176.094 -0.019 0.000 1.084 50 V CA -1.537 60.779 62.300 0.028 0.000 0.963 50 V CB 1.647 33.471 31.823 0.001 0.000 1.025 50 V HN 0.347 nan 8.190 nan 0.000 0.432 51 L N 3.461 124.659 121.223 -0.043 0.000 2.264 51 L HA 0.736 5.077 4.340 0.002 0.000 0.289 51 L C -0.326 176.523 176.870 -0.037 0.000 1.044 51 L CA 0.341 55.144 54.840 -0.062 0.000 0.807 51 L CB 0.424 42.442 42.059 -0.069 0.000 1.192 51 L HN 0.981 nan 8.230 nan 0.000 0.425 52 C N 4.224 123.507 119.300 -0.029 0.000 2.417 52 C HA 0.707 5.168 4.460 0.002 0.000 0.324 52 C C -0.054 174.926 174.990 -0.015 0.000 1.240 52 C CA -1.022 57.986 59.018 -0.018 0.000 1.632 52 C CB 1.389 29.126 27.740 -0.005 0.000 2.241 52 C HN 0.649 nan 8.230 nan 0.000 0.499 53 V N 3.261 123.167 119.914 -0.014 0.000 2.628 53 V HA 0.914 5.035 4.120 0.002 0.000 0.306 53 V C 0.384 176.476 176.094 -0.002 0.000 1.045 53 V CA 0.484 62.779 62.300 -0.009 0.000 0.905 53 V CB 1.815 33.631 31.823 -0.013 0.000 0.997 53 V HN 1.092 nan 8.190 nan 0.000 0.436 54 G N 2.649 111.451 108.800 0.003 0.000 3.122 54 G HA2 0.574 4.535 3.960 0.002 0.000 0.180 54 G HA3 0.574 4.535 3.960 0.002 0.000 0.180 54 G C 0.213 175.119 174.900 0.010 0.000 1.279 54 G CA 0.246 45.352 45.100 0.009 0.000 0.987 54 G HN 1.636 nan 8.290 nan 0.000 0.589 55 S N -1.939 113.769 115.700 0.013 0.000 3.245 55 S HA -0.306 4.165 4.470 0.002 0.000 0.631 55 S C 2.115 176.724 174.600 0.015 0.000 2.821 55 S CA 2.342 60.550 58.200 0.013 0.000 3.266 55 S CB -1.527 61.679 63.200 0.009 0.000 0.314 55 S HN 2.126 nan 8.310 nan 0.000 1.621 56 S N 1.213 116.921 115.700 0.014 0.000 2.428 56 S HA 0.195 4.666 4.470 0.002 0.000 0.230 56 S C 2.107 176.716 174.600 0.016 0.000 1.014 56 S CA 1.506 59.716 58.200 0.016 0.000 0.957 56 S CB -0.994 62.214 63.200 0.013 0.000 0.784 56 S HN 1.609 nan 8.310 nan 0.000 0.499 57 A N 2.020 124.846 122.820 0.010 0.000 2.019 57 A HA 0.292 4.614 4.320 0.002 0.000 0.219 57 A C 2.462 180.047 177.584 0.002 0.000 1.164 57 A CA 1.473 53.512 52.037 0.004 0.000 0.644 57 A CB -1.327 17.673 19.000 -0.000 0.000 0.805 57 A HN 0.814 nan 8.150 nan 0.000 0.449 58 A N 0.004 122.828 122.820 0.007 0.000 2.024 58 A HA -0.184 4.137 4.320 0.002 0.000 0.220 58 A C 2.231 179.822 177.584 0.012 0.000 1.164 58 A CA 1.539 53.579 52.037 0.005 0.000 0.643 58 A CB -0.399 18.612 19.000 0.019 0.000 0.806 58 A HN 0.623 nan 8.150 nan 0.000 0.451 59 R N -0.875 119.648 120.500 0.039 0.000 2.056 59 R HA -0.067 4.274 4.340 0.002 0.000 0.227 59 R C 2.251 178.574 176.300 0.039 0.000 1.149 59 R CA 1.380 57.529 56.100 0.082 0.000 0.937 59 R CB -0.456 29.895 30.300 0.086 0.000 0.835 59 R HN 0.640 nan 8.270 nan 0.000 0.430 60 E N 0.635 120.847 120.200 0.020 0.000 2.153 60 E HA -0.144 4.208 4.350 0.002 0.000 0.194 60 E C 1.941 178.522 176.600 -0.030 0.000 0.988 60 E CA 0.835 57.236 56.400 0.002 0.000 0.811 60 E CB 0.024 29.727 29.700 0.005 0.000 0.746 60 E HN 0.373 nan 8.360 nan 0.000 0.466 61 A N 0.946 123.744 122.820 -0.037 0.000 1.940 61 A HA -0.126 4.195 4.320 0.002 0.000 0.219 61 A C 2.240 179.758 177.584 -0.109 0.000 1.176 61 A CA 1.660 53.662 52.037 -0.058 0.000 0.631 61 A CB -0.440 18.533 19.000 -0.046 0.000 0.814 61 A HN 0.330 nan 8.150 nan 0.000 0.446 62 A N -2.439 120.278 122.820 -0.171 0.000 2.208 62 A HA 0.423 4.744 4.320 0.002 0.000 0.209 62 A C 1.680 179.031 177.584 -0.387 0.000 1.161 62 A CA 1.403 53.218 52.037 -0.369 0.000 0.782 62 A CB -0.490 18.117 19.000 -0.654 0.000 0.816 62 A HN 1.713 nan 8.150 nan 0.000 0.477 63 G N -2.499 106.191 108.800 -0.183 0.000 2.551 63 G HA2 0.042 4.004 3.960 0.002 0.000 0.186 63 G HA3 0.042 4.004 3.960 0.002 0.000 0.186 63 G C 0.118 175.013 174.900 -0.008 0.000 1.002 63 G CA 0.427 45.471 45.100 -0.094 0.000 0.723 63 G HN 1.374 nan 8.290 nan 0.000 0.481 64 S N -0.851 114.870 115.700 0.035 0.000 2.535 64 S HA 0.547 5.018 4.470 0.002 0.000 0.272 64 S C 0.698 175.350 174.600 0.086 0.000 1.149 64 S CA 0.133 58.378 58.200 0.076 0.000 0.888 64 S CB 1.403 64.676 63.200 0.121 0.000 1.110 64 S HN 0.236 nan 8.310 nan 0.000 0.463 65 K N 1.493 121.925 120.400 0.054 0.000 2.360 65 K HA 0.019 4.340 4.320 0.002 0.000 0.201 65 K C 1.266 177.898 176.600 0.053 0.000 1.046 65 K CA 1.417 57.731 56.287 0.046 0.000 0.940 65 K CB -0.038 32.479 32.500 0.027 0.000 0.748 65 K HN 0.399 nan 8.250 nan 0.000 0.465 66 S N -0.514 115.223 115.700 0.060 0.000 2.556 66 S HA 0.045 4.516 4.470 0.002 0.000 0.216 66 S C -0.292 174.333 174.600 0.041 0.000 0.970 66 S CA -0.439 57.783 58.200 0.037 0.000 0.912 66 S CB -0.034 63.175 63.200 0.016 0.000 0.790 66 S HN 0.247 nan 8.310 nan 0.000 0.504 67 Y N 4.627 124.919 120.300 -0.012 0.000 2.442 67 Y HA 0.205 4.756 4.550 0.001 0.000 0.330 67 Y C -2.357 173.534 175.900 -0.014 0.000 1.129 67 Y CA -2.258 55.833 58.100 -0.015 0.000 1.365 67 Y CB 0.617 39.069 38.460 -0.014 0.000 1.233 67 Y HN 0.038 nan 8.280 nan 0.000 0.529 68 P HA 0.053 nan 4.420 nan 0.000 0.252 68 P C -1.042 176.290 177.300 0.053 0.000 1.727 68 P CA 0.186 63.193 63.100 -0.156 0.000 1.134 68 P CB 0.385 31.929 31.700 -0.259 0.000 1.876 69 S N 2.209 118.027 115.700 0.197 0.000 2.548 69 S HA 0.429 4.900 4.470 0.002 0.000 0.276 69 S C -0.028 174.629 174.600 0.095 0.000 1.129 69 S CA -0.615 57.698 58.200 0.188 0.000 0.931 69 S CB 1.154 64.511 63.200 0.261 0.000 1.068 69 S HN 0.293 nan 8.310 nan 0.000 0.480 70 D N 3.299 123.734 120.400 0.059 0.000 2.469 70 D HA 0.279 4.920 4.640 0.002 0.000 0.215 70 D C -0.245 176.071 176.300 0.027 0.000 1.154 70 D CA -0.050 53.972 54.000 0.036 0.000 0.832 70 D CB 0.196 41.011 40.800 0.026 0.000 1.008 70 D HN 0.277 nan 8.370 nan 0.000 0.506 71 L N 0.498 121.737 121.223 0.028 0.000 2.596 71 L HA 0.491 4.833 4.340 0.002 0.000 0.265 71 L C -1.567 175.305 176.870 0.003 0.000 0.962 71 L CA 0.173 55.021 54.840 0.013 0.000 0.891 71 L CB 2.217 44.283 42.059 0.012 0.000 1.248 71 L HN -0.112 nan 8.230 nan 0.000 0.410 72 T N 5.530 120.077 114.554 -0.012 0.000 2.881 72 T HA 0.586 4.937 4.350 0.002 0.000 0.290 72 T C -0.143 174.536 174.700 -0.035 0.000 1.000 72 T CA -0.326 61.753 62.100 -0.034 0.000 0.978 72 T CB 1.491 70.326 68.868 -0.055 0.000 0.997 72 T HN 0.363 nan 8.240 nan 0.000 0.443 73 I N 4.338 124.883 120.570 -0.041 0.000 2.436 73 I HA 0.225 4.396 4.170 0.002 0.000 0.289 73 I C 1.303 177.396 176.117 -0.040 0.000 1.083 73 I CA 0.056 61.334 61.300 -0.037 0.000 1.372 73 I CB 0.489 38.467 38.000 -0.036 0.000 1.408 73 I HN 0.703 nan 8.210 nan 0.000 0.516 74 I N 2.466 123.016 120.570 -0.034 0.000 4.154 74 I HA 0.577 4.748 4.170 0.002 0.000 0.334 74 I C 0.541 176.642 176.117 -0.026 0.000 1.371 74 I CA -0.183 61.097 61.300 -0.033 0.000 1.110 74 I CB 0.623 38.604 38.000 -0.031 0.000 1.085 74 I HN 0.535 nan 8.210 nan 0.000 0.398 75 G N 1.521 110.307 108.800 -0.024 0.000 2.667 75 G HA2 0.582 4.544 3.960 0.002 0.000 0.294 75 G HA3 0.582 4.544 3.960 0.002 0.000 0.294 75 G C -1.629 173.266 174.900 -0.008 0.000 1.467 75 G CA -0.596 44.494 45.100 -0.016 0.000 0.852 75 G HN 0.085 nan 8.290 nan 0.000 0.521 76 I N 1.240 121.814 120.570 0.007 0.000 2.377 76 I HA 0.371 4.542 4.170 0.002 0.000 0.293 76 I C 0.032 176.173 176.117 0.041 0.000 0.987 76 I CA -0.735 60.583 61.300 0.030 0.000 1.185 76 I CB 1.759 39.782 38.000 0.038 0.000 1.341 76 I HN 0.238 nan 8.210 nan 0.000 0.455 77 I N 5.885 126.491 120.570 0.061 0.000 2.416 77 I HA 0.045 4.216 4.170 0.002 0.000 0.288 77 I C 0.826 177.031 176.117 0.147 0.000 1.051 77 I CA -0.066 61.270 61.300 0.060 0.000 1.375 77 I CB 0.891 38.859 38.000 -0.053 0.000 1.407 77 I HN 0.609 nan 8.210 nan 0.000 0.516 78 D N 4.186 124.666 120.400 0.132 0.000 2.120 78 D HA -0.172 4.470 4.640 0.002 0.000 0.191 78 D C 0.264 176.657 176.300 0.156 0.000 0.994 78 D CA 1.819 55.894 54.000 0.125 0.000 0.838 78 D CB 0.107 40.964 40.800 0.096 0.000 0.976 78 D HN 0.584 nan 8.370 nan 0.000 0.447 79 Q N -0.750 119.157 119.800 0.178 0.000 2.397 79 Q HA 0.273 4.614 4.340 0.002 0.000 0.260 79 Q C -1.173 174.929 176.000 0.170 0.000 1.002 79 Q CA -0.398 55.494 55.803 0.149 0.000 0.716 79 Q CB 1.593 30.372 28.738 0.068 0.000 1.258 79 Q HN 0.280 nan 8.270 nan 0.000 0.477 80 W N 3.967 125.218 121.300 -0.082 0.000 2.529 80 W HA 0.356 5.017 4.660 0.002 0.000 0.321 80 W C -0.468 175.800 176.519 -0.418 0.000 1.047 80 W CA -0.573 56.584 57.345 -0.312 0.000 1.216 80 W CB 1.394 30.542 29.460 -0.521 0.000 1.357 80 W HN 0.691 nan 8.180 nan 0.000 0.489 81 N N 0.000 118.051 118.700 -1.082 0.000 0.000 81 N HA 0.000 4.741 4.740 0.002 0.000 0.000 81 N CA 0.000 52.561 53.050 -0.815 0.000 0.000 81 N CB 0.000 38.019 38.487 -0.780 0.000 0.000 81 N HN 0.000 nan 8.380 nan 0.000 0.000