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 1zzi_1_B DATA FIRST_RESID 11 DATA SEQUENCE GPIITTQVTI PKDLAGSIIG KGGQRIKQIR HESGASIKID EPLEGSEDRI DATA SEQUENCE ITITGTQDQI QNAQYLLQNS VKQYSGKFF 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 11 G C 0.000 174.899 174.900 -0.002 0.000 0.946 11 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 12 P HA 0.440 nan 4.420 nan 0.000 0.268 12 P C -0.397 176.903 177.300 -0.000 0.000 1.204 12 P CA -0.094 63.006 63.100 -0.001 0.000 0.768 12 P CB 0.654 32.354 31.700 -0.000 0.000 0.842 13 I N 4.192 124.762 120.570 0.000 0.000 2.352 13 I HA 0.298 4.468 4.170 0.001 0.000 0.290 13 I C 0.744 176.862 176.117 0.001 0.000 1.036 13 I CA -0.375 60.925 61.300 0.001 0.000 1.336 13 I CB 0.160 38.160 38.000 0.001 0.000 1.407 13 I HN 0.319 nan 8.210 nan 0.000 0.497 14 I N 2.151 122.722 120.570 0.002 0.000 3.343 14 I HA 0.671 4.842 4.170 0.001 0.000 0.315 14 I C -0.766 175.353 176.117 0.004 0.000 1.153 14 I CA -0.642 60.660 61.300 0.003 0.000 0.952 14 I CB 2.528 40.529 38.000 0.003 0.000 1.287 14 I HN 0.219 nan 8.210 nan 0.000 0.472 15 T N 0.790 115.346 114.554 0.004 0.000 2.861 15 T HA 0.609 4.959 4.350 0.001 0.000 0.287 15 T C -0.637 174.066 174.700 0.005 0.000 1.003 15 T CA -0.393 61.709 62.100 0.005 0.000 0.977 15 T CB 1.912 70.782 68.868 0.004 0.000 0.996 15 T HN 0.749 nan 8.240 nan 0.000 0.448 16 T N 3.055 117.612 114.554 0.006 0.000 2.900 16 T HA 0.519 4.869 4.350 0.001 0.000 0.295 16 T C -0.870 173.833 174.700 0.006 0.000 1.044 16 T CA -0.813 61.290 62.100 0.006 0.000 0.995 16 T CB 1.948 70.821 68.868 0.008 0.000 1.072 16 T HN 0.459 nan 8.240 nan 0.000 0.473 17 Q N 1.160 120.963 119.800 0.005 0.000 2.345 17 Q HA 0.777 5.118 4.340 0.001 0.000 0.268 17 Q C -0.846 175.156 176.000 0.003 0.000 1.054 17 Q CA -1.013 54.792 55.803 0.003 0.000 0.835 17 Q CB 2.496 31.236 28.738 0.002 0.000 1.339 17 Q HN 0.599 nan 8.270 nan 0.000 0.447 18 V N -1.891 118.023 119.914 0.001 0.000 3.007 18 V HA 0.810 4.930 4.120 0.001 0.000 0.311 18 V C -0.393 175.699 176.094 -0.004 0.000 1.120 18 V CA -0.855 61.445 62.300 -0.000 0.000 0.980 18 V CB 1.740 33.563 31.823 0.000 0.000 1.033 18 V HN 0.891 nan 8.190 nan 0.000 0.429 19 T N 1.069 115.620 114.554 -0.006 0.000 2.925 19 T HA 0.807 5.157 4.350 0.001 0.000 0.285 19 T C -0.563 174.128 174.700 -0.015 0.000 1.021 19 T CA -0.520 61.575 62.100 -0.009 0.000 1.042 19 T CB 1.839 70.702 68.868 -0.008 0.000 1.037 19 T HN 1.132 nan 8.240 nan 0.000 0.481 20 I N 1.969 122.527 120.570 -0.021 0.000 2.569 20 I HA 0.511 4.681 4.170 0.001 0.000 0.296 20 I C -2.768 173.326 176.117 -0.039 0.000 1.028 20 I CA -3.200 58.081 61.300 -0.032 0.000 1.082 20 I CB 2.574 40.551 38.000 -0.038 0.000 1.264 20 I HN 0.456 nan 8.210 nan 0.000 0.429 21 P HA 0.031 nan 4.420 nan 0.000 0.264 21 P C -0.369 176.892 177.300 -0.065 0.000 1.183 21 P CA 0.017 63.084 63.100 -0.054 0.000 0.763 21 P CB 0.429 32.087 31.700 -0.070 0.000 0.807 22 K N 2.166 122.540 120.400 -0.044 0.000 2.148 22 K HA -0.163 4.158 4.320 0.001 0.000 0.204 22 K C 0.648 177.222 176.600 -0.044 0.000 1.050 22 K CA 1.441 57.707 56.287 -0.035 0.000 0.942 22 K CB -0.464 32.026 32.500 -0.017 0.000 0.724 22 K HN 0.219 nan 8.250 nan 0.000 0.446 23 D N 1.220 121.585 120.400 -0.058 0.000 2.263 23 D HA -0.060 4.580 4.640 0.001 0.000 0.208 23 D C 1.642 177.854 176.300 -0.147 0.000 0.971 23 D CA 0.854 54.825 54.000 -0.048 0.000 0.867 23 D CB 0.098 40.879 40.800 -0.031 0.000 0.929 23 D HN 0.284 nan 8.370 nan 0.000 0.492 24 L N -0.372 120.684 121.223 -0.278 0.000 2.616 24 L HA 0.251 4.591 4.340 0.001 0.000 0.229 24 L C 2.155 178.925 176.870 -0.166 0.000 1.110 24 L CA 0.060 54.616 54.840 -0.473 0.000 0.884 24 L CB 0.058 41.855 42.059 -0.437 0.000 1.115 24 L HN -0.092 nan 8.230 nan 0.000 0.481 25 A N 0.730 123.502 122.820 -0.081 0.000 1.969 25 A HA -0.061 4.259 4.320 0.001 0.000 0.218 25 A C 2.338 179.923 177.584 0.003 0.000 1.169 25 A CA 1.483 53.500 52.037 -0.033 0.000 0.635 25 A CB -0.856 18.130 19.000 -0.023 0.000 0.810 25 A HN 0.400 nan 8.150 nan 0.000 0.445 26 G N 0.280 109.098 108.800 0.030 0.000 2.462 26 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 26 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 26 G C 1.878 176.818 174.900 0.066 0.000 1.121 26 G CA 1.712 46.843 45.100 0.053 0.000 0.758 26 G HN 0.838 nan 8.290 nan 0.000 0.559 27 S N 0.770 116.526 115.700 0.093 0.000 2.428 27 S HA -0.045 4.425 4.470 0.001 0.000 0.230 27 S C 2.355 176.986 174.600 0.052 0.000 1.014 27 S CA 1.004 59.266 58.200 0.103 0.000 0.957 27 S CB -0.341 62.962 63.200 0.173 0.000 0.784 27 S HN 0.702 nan 8.310 nan 0.000 0.499 28 I N -1.137 119.448 120.570 0.026 0.000 2.716 28 I HA 0.153 4.323 4.170 0.001 0.000 0.259 28 I C 2.058 178.183 176.117 0.013 0.000 1.172 28 I CA 0.715 62.021 61.300 0.011 0.000 1.478 28 I CB -0.303 37.694 38.000 -0.006 0.000 1.104 28 I HN 0.172 nan 8.210 nan 0.000 0.439 29 I N 1.775 122.355 120.570 0.017 0.000 2.235 29 I HA 0.194 4.365 4.170 0.001 0.000 0.241 29 I C 1.420 177.547 176.117 0.018 0.000 1.085 29 I CA 1.099 62.408 61.300 0.015 0.000 1.378 29 I CB -0.966 37.042 38.000 0.013 0.000 1.076 29 I HN 0.510 nan 8.210 nan 0.000 0.415 30 G N 1.520 110.334 108.800 0.022 0.000 2.758 30 G HA2 -0.167 3.793 3.960 0.001 0.000 0.686 30 G HA3 -0.167 3.793 3.960 0.001 0.000 0.686 30 G C -0.532 174.376 174.900 0.013 0.000 1.389 30 G CA -0.917 44.195 45.100 0.020 0.000 0.845 30 G HN 0.072 nan 8.290 nan 0.000 0.572 31 K N 0.720 121.125 120.400 0.009 0.000 2.451 31 K HA 0.385 4.705 4.320 0.001 0.000 0.280 31 K C 1.602 178.204 176.600 0.004 0.000 1.020 31 K CA 1.101 57.391 56.287 0.004 0.000 1.008 31 K CB 0.419 32.919 32.500 -0.000 0.000 0.917 31 K HN 2.288 nan 8.250 nan 0.000 0.478 32 G N 2.002 110.804 108.800 0.003 0.000 2.233 32 G HA2 -0.312 3.648 3.960 0.001 0.000 0.270 32 G HA3 -0.312 3.648 3.960 0.001 0.000 0.270 32 G C 0.779 175.681 174.900 0.004 0.000 1.011 32 G CA 1.185 46.286 45.100 0.002 0.000 0.762 32 G HN 1.131 nan 8.290 nan 0.000 0.511 33 G N -0.840 107.964 108.800 0.007 0.000 2.198 33 G HA2 -0.254 3.706 3.960 0.001 0.000 0.260 33 G HA3 -0.254 3.706 3.960 0.001 0.000 0.260 33 G C 1.178 176.084 174.900 0.009 0.000 1.025 33 G CA 1.418 46.523 45.100 0.009 0.000 0.769 33 G HN 1.779 nan 8.290 nan 0.000 0.507 34 Q N -0.926 118.879 119.800 0.008 0.000 2.119 34 Q HA -0.010 4.330 4.340 0.001 0.000 0.201 34 Q C 2.308 178.315 176.000 0.012 0.000 0.972 34 Q CA 1.355 57.162 55.803 0.006 0.000 0.847 34 Q CB -0.134 28.606 28.738 0.003 0.000 0.903 34 Q HN 0.415 nan 8.270 nan 0.000 0.433 35 R N 0.985 121.495 120.500 0.016 0.000 2.062 35 R HA -0.055 4.285 4.340 0.001 0.000 0.229 35 R C 2.006 178.320 176.300 0.023 0.000 1.128 35 R CA 1.230 57.342 56.100 0.020 0.000 0.960 35 R CB -0.765 29.547 30.300 0.020 0.000 0.855 35 R HN 0.419 nan 8.270 nan 0.000 0.432 36 I N 1.217 121.799 120.570 0.020 0.000 2.394 36 I HA -0.155 4.015 4.170 0.001 0.000 0.251 36 I C 1.997 178.132 176.117 0.031 0.000 1.136 36 I CA 1.527 62.840 61.300 0.022 0.000 1.425 36 I CB -0.417 37.593 38.000 0.017 0.000 1.079 36 I HN 0.246 nan 8.210 nan 0.000 0.425 37 K N -0.144 120.272 120.400 0.028 0.000 2.057 37 K HA -0.285 4.035 4.320 0.001 0.000 0.207 37 K C 2.215 178.849 176.600 0.057 0.000 1.049 37 K CA 1.826 58.134 56.287 0.035 0.000 0.931 37 K CB -0.192 32.318 32.500 0.017 0.000 0.714 37 K HN 0.332 nan 8.250 nan 0.000 0.440 38 Q N 1.211 121.040 119.800 0.048 0.000 2.084 38 Q HA -0.096 4.245 4.340 0.001 0.000 0.202 38 Q C 1.822 177.887 176.000 0.108 0.000 0.978 38 Q CA 1.646 57.494 55.803 0.075 0.000 0.844 38 Q CB -0.187 28.582 28.738 0.050 0.000 0.898 38 Q HN 0.456 nan 8.270 nan 0.000 0.426 39 I N -0.193 120.420 120.570 0.071 0.000 2.226 39 I HA -0.295 3.876 4.170 0.001 0.000 0.245 39 I C 2.389 178.543 176.117 0.063 0.000 1.100 39 I CA 1.316 62.653 61.300 0.060 0.000 1.374 39 I CB -0.252 37.769 38.000 0.035 0.000 1.057 39 I HN 0.180 nan 8.210 nan 0.000 0.413 40 R N -0.503 120.036 120.500 0.065 0.000 2.073 40 R HA -0.216 4.124 4.340 0.001 0.000 0.234 40 R C 2.465 178.810 176.300 0.075 0.000 1.134 40 R CA 1.545 57.681 56.100 0.060 0.000 0.952 40 R CB -0.713 29.620 30.300 0.055 0.000 0.850 40 R HN 0.501 nan 8.270 nan 0.000 0.433 41 H N 0.841 119.920 119.070 0.016 0.000 2.293 41 H HA -0.146 4.410 4.556 0.000 0.000 0.300 41 H C 1.892 177.231 175.328 0.020 0.000 1.082 41 H CA 1.971 58.029 56.048 0.016 0.000 1.308 41 H CB 0.168 29.939 29.762 0.015 0.000 1.375 41 H HN 0.274 nan 8.280 nan 0.000 0.495 42 E N 0.108 120.331 120.200 0.038 0.000 2.106 42 E HA -0.126 4.225 4.350 0.001 0.000 0.192 42 E C 2.424 178.999 176.600 -0.042 0.000 0.984 42 E CA 1.450 57.844 56.400 -0.010 0.000 0.806 42 E CB 0.097 29.849 29.700 0.088 0.000 0.750 42 E HN 0.541 nan 8.360 nan 0.000 0.458 43 S N -1.455 114.239 115.700 -0.010 0.000 2.425 43 S HA 0.119 4.590 4.470 0.001 0.000 0.225 43 S C 1.825 176.408 174.600 -0.029 0.000 1.024 43 S CA 0.711 58.909 58.200 -0.003 0.000 0.951 43 S CB 0.269 63.483 63.200 0.023 0.000 0.796 43 S HN 0.482 nan 8.310 nan 0.000 0.498 44 G N 1.307 110.080 108.800 -0.046 0.000 2.212 44 G HA2 -0.164 3.796 3.960 0.001 0.000 0.266 44 G HA3 -0.164 3.796 3.960 0.001 0.000 0.266 44 G C 0.292 175.184 174.900 -0.013 0.000 0.978 44 G CA 0.197 45.273 45.100 -0.040 0.000 0.632 44 G HN 1.332 nan 8.290 nan 0.000 0.537 45 A N 0.047 122.866 122.820 -0.002 0.000 2.371 45 A HA 0.725 5.046 4.320 0.001 0.000 0.257 45 A C 0.803 178.392 177.584 0.009 0.000 1.089 45 A CA 1.011 53.051 52.037 0.005 0.000 0.794 45 A CB 0.827 19.834 19.000 0.011 0.000 1.029 45 A HN 1.474 nan 8.150 nan 0.000 0.488 46 S N 1.003 116.708 115.700 0.008 0.000 2.474 46 S HA 0.533 5.004 4.470 0.001 0.000 0.276 46 S C -0.379 174.227 174.600 0.011 0.000 1.227 46 S CA -0.320 57.886 58.200 0.010 0.000 1.050 46 S CB -0.628 62.577 63.200 0.008 0.000 0.939 46 S HN 0.419 nan 8.310 nan 0.000 0.490 47 I N 4.412 124.990 120.570 0.012 0.000 2.498 47 I HA 0.482 4.652 4.170 0.001 0.000 0.290 47 I C -0.399 175.724 176.117 0.010 0.000 1.032 47 I CA -0.752 60.555 61.300 0.011 0.000 1.073 47 I CB 2.213 40.221 38.000 0.014 0.000 1.251 47 I HN 0.496 nan 8.210 nan 0.000 0.426 48 K N 7.063 127.467 120.400 0.007 0.000 2.463 48 K HA 0.631 4.952 4.320 0.001 0.000 0.255 48 K C -1.584 175.019 176.600 0.004 0.000 0.942 48 K CA -0.449 55.841 56.287 0.006 0.000 0.814 48 K CB 1.491 33.995 32.500 0.005 0.000 1.122 48 K HN 0.590 nan 8.250 nan 0.000 0.425 49 I N 4.120 124.693 120.570 0.004 0.000 2.330 49 I HA 0.157 4.327 4.170 0.001 0.000 0.286 49 I C -0.277 175.840 176.117 0.001 0.000 1.025 49 I CA -0.906 60.395 61.300 0.002 0.000 1.197 49 I CB 1.164 39.165 38.000 0.001 0.000 1.358 49 I HN 0.585 nan 8.210 nan 0.000 0.467 50 D N 5.968 126.368 120.400 0.000 0.000 2.419 50 D HA 0.035 4.676 4.640 0.001 0.000 0.236 50 D C 0.491 176.791 176.300 -0.000 0.000 1.165 50 D CA 0.123 54.123 54.000 0.000 0.000 0.882 50 D CB 0.779 41.579 40.800 -0.000 0.000 1.201 50 D HN 0.353 nan 8.370 nan 0.000 0.443 51 E N 1.239 121.439 120.200 0.000 0.000 2.408 51 E HA 0.122 4.472 4.350 0.001 0.000 0.259 51 E C -2.012 174.587 176.600 -0.001 0.000 1.110 51 E CA -1.314 55.086 56.400 0.000 0.000 0.929 51 E CB -0.212 29.488 29.700 0.001 0.000 0.971 51 E HN 0.203 nan 8.360 nan 0.000 0.438 52 P HA 0.028 nan 4.420 nan 0.000 0.263 52 P C -0.461 176.838 177.300 -0.001 0.000 1.195 52 P CA -0.124 62.975 63.100 -0.002 0.000 0.762 52 P CB 0.301 32.000 31.700 -0.001 0.000 0.799 53 L N 2.455 123.677 121.223 -0.002 0.000 2.375 53 L HA 0.259 4.600 4.340 0.001 0.000 0.271 53 L C 1.191 178.060 176.870 -0.001 0.000 1.107 53 L CA -0.421 54.418 54.840 -0.001 0.000 0.806 53 L CB -0.115 41.944 42.059 -0.001 0.000 1.146 53 L HN 0.446 nan 8.230 nan 0.000 0.447 54 E N 1.321 121.521 120.200 -0.000 0.000 2.366 54 E HA 0.337 4.687 4.350 0.001 0.000 0.266 54 E C 0.885 177.484 176.600 -0.000 0.000 1.015 54 E CA 0.752 57.152 56.400 -0.000 0.000 0.906 54 E CB 0.145 29.845 29.700 0.000 0.000 0.979 54 E HN 0.773 nan 8.360 nan 0.000 0.443 55 G N 3.102 111.903 108.800 0.000 0.000 2.176 55 G HA2 -0.268 3.693 3.960 0.001 0.000 0.232 55 G HA3 -0.268 3.693 3.960 0.001 0.000 0.232 55 G C 0.152 175.052 174.900 -0.000 0.000 0.986 55 G CA 0.207 45.307 45.100 0.000 0.000 0.643 55 G HN 0.658 nan 8.290 nan 0.000 0.522 56 S N -0.213 115.486 115.700 -0.001 0.000 2.475 56 S HA 0.596 5.067 4.470 0.001 0.000 0.298 56 S C 0.985 175.583 174.600 -0.003 0.000 1.119 56 S CA -0.355 57.844 58.200 -0.002 0.000 1.085 56 S CB 1.253 64.452 63.200 -0.003 0.000 1.028 56 S HN 0.162 nan 8.310 nan 0.000 0.489 57 E N 2.242 122.439 120.200 -0.004 0.000 2.489 57 E HA 0.166 4.517 4.350 0.001 0.000 0.193 57 E C -0.364 176.229 176.600 -0.011 0.000 1.057 57 E CA 0.487 56.883 56.400 -0.006 0.000 0.866 57 E CB 0.102 29.800 29.700 -0.004 0.000 0.916 57 E HN 0.630 nan 8.360 nan 0.000 0.500 58 D N 0.209 120.603 120.400 -0.010 0.000 2.423 58 D HA 0.379 5.019 4.640 0.001 0.000 0.235 58 D C -0.049 176.244 176.300 -0.012 0.000 1.011 58 D CA -0.569 53.422 54.000 -0.014 0.000 0.963 58 D CB 1.839 42.632 40.800 -0.011 0.000 1.349 58 D HN -0.202 nan 8.370 nan 0.000 0.508 59 R N 0.334 120.825 120.500 -0.015 0.000 2.670 59 R HA 0.582 4.922 4.340 0.001 0.000 0.289 59 R C -0.398 175.897 176.300 -0.009 0.000 0.965 59 R CA -0.738 55.355 56.100 -0.011 0.000 0.899 59 R CB 2.060 32.353 30.300 -0.012 0.000 1.173 59 R HN 0.302 nan 8.270 nan 0.000 0.456 60 I N 3.741 124.308 120.570 -0.006 0.000 2.396 60 I HA 0.308 4.478 4.170 0.001 0.000 0.292 60 I C -0.119 175.996 176.117 -0.003 0.000 0.999 60 I CA -0.392 60.905 61.300 -0.004 0.000 1.310 60 I CB 1.141 39.140 38.000 -0.002 0.000 1.404 60 I HN 0.356 nan 8.210 nan 0.000 0.496 61 I N 5.154 125.723 120.570 -0.003 0.000 2.404 61 I HA 0.320 4.491 4.170 0.001 0.000 0.293 61 I C -0.300 175.818 176.117 0.001 0.000 0.992 61 I CA -0.287 61.012 61.300 -0.001 0.000 1.149 61 I CB 1.892 39.891 38.000 -0.002 0.000 1.315 61 I HN 0.477 nan 8.210 nan 0.000 0.446 62 T N 6.944 121.499 114.554 0.003 0.000 2.797 62 T HA 0.664 5.014 4.350 0.001 0.000 0.279 62 T C -0.269 174.435 174.700 0.006 0.000 0.991 62 T CA -0.355 61.747 62.100 0.004 0.000 0.979 62 T CB 1.163 70.033 68.868 0.004 0.000 0.943 62 T HN 0.269 nan 8.240 nan 0.000 0.444 63 I N 2.449 123.023 120.570 0.007 0.000 2.466 63 I HA 0.439 4.609 4.170 0.001 0.000 0.289 63 I C -0.161 175.961 176.117 0.008 0.000 1.026 63 I CA -0.707 60.599 61.300 0.009 0.000 1.078 63 I CB 2.285 40.292 38.000 0.011 0.000 1.249 63 I HN 0.487 nan 8.210 nan 0.000 0.429 64 T N 3.813 118.371 114.554 0.008 0.000 2.861 64 T HA 0.842 5.193 4.350 0.001 0.000 0.287 64 T C -0.012 174.692 174.700 0.005 0.000 1.003 64 T CA -0.637 61.466 62.100 0.006 0.000 0.977 64 T CB 2.074 70.945 68.868 0.005 0.000 0.996 64 T HN 1.037 nan 8.240 nan 0.000 0.448 65 G N 1.514 110.316 108.800 0.004 0.000 2.333 65 G HA2 0.435 4.396 3.960 0.001 0.000 0.288 65 G HA3 0.435 4.396 3.960 0.001 0.000 0.288 65 G C -0.304 174.598 174.900 0.002 0.000 1.286 65 G CA -0.223 44.879 45.100 0.002 0.000 0.865 65 G HN 0.906 nan 8.290 nan 0.000 0.506 66 T N -1.729 112.825 114.554 0.000 0.000 2.766 66 T HA 0.308 4.658 4.350 0.001 0.000 0.295 66 T C 1.445 176.146 174.700 0.002 0.000 1.024 66 T CA 0.948 63.048 62.100 -0.000 0.000 1.018 66 T CB 1.500 70.366 68.868 -0.003 0.000 1.002 66 T HN 0.838 nan 8.240 nan 0.000 0.532 67 Q N 0.169 119.970 119.800 0.002 0.000 2.096 67 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 67 Q C 1.472 177.475 176.000 0.005 0.000 0.982 67 Q CA 2.173 57.978 55.803 0.004 0.000 0.850 67 Q CB -0.242 28.497 28.738 0.002 0.000 0.901 67 Q HN 0.768 nan 8.270 nan 0.000 0.422 68 D N 0.080 120.481 120.400 0.001 0.000 2.117 68 D HA -0.160 4.481 4.640 0.001 0.000 0.198 68 D C 1.977 178.279 176.300 0.005 0.000 0.982 68 D CA 1.166 55.166 54.000 -0.000 0.000 0.828 68 D CB -0.180 40.616 40.800 -0.006 0.000 0.967 68 D HN 0.420 nan 8.370 nan 0.000 0.464 69 Q N 0.107 119.909 119.800 0.003 0.000 2.084 69 Q HA -0.078 4.262 4.340 0.001 0.000 0.202 69 Q C 2.471 178.481 176.000 0.016 0.000 0.978 69 Q CA 0.774 56.580 55.803 0.006 0.000 0.844 69 Q CB 0.009 28.747 28.738 -0.000 0.000 0.898 69 Q HN 0.338 nan 8.270 nan 0.000 0.426 70 I N 0.523 121.102 120.570 0.015 0.000 2.252 70 I HA -0.298 3.873 4.170 0.001 0.000 0.245 70 I C 2.337 178.473 176.117 0.033 0.000 1.102 70 I CA 1.208 62.520 61.300 0.020 0.000 1.385 70 I CB -0.188 37.821 38.000 0.015 0.000 1.064 70 I HN 0.276 nan 8.210 nan 0.000 0.414 71 Q N 0.289 120.108 119.800 0.032 0.000 2.084 71 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 71 Q C 2.082 178.130 176.000 0.081 0.000 0.978 71 Q CA 1.741 57.572 55.803 0.046 0.000 0.844 71 Q CB -0.329 28.426 28.738 0.028 0.000 0.898 71 Q HN 0.545 nan 8.270 nan 0.000 0.426 72 N N 0.180 118.920 118.700 0.066 0.000 2.084 72 N HA -0.191 4.550 4.740 0.001 0.000 0.190 72 N C 1.830 177.420 175.510 0.133 0.000 1.030 72 N CA 1.159 54.270 53.050 0.101 0.000 0.849 72 N CB -0.032 38.488 38.487 0.054 0.000 1.012 72 N HN 0.197 nan 8.380 nan 0.000 0.423 73 A N 0.977 123.843 122.820 0.077 0.000 1.908 73 A HA -0.206 4.114 4.320 0.001 0.000 0.218 73 A C 2.143 179.759 177.584 0.053 0.000 1.181 73 A CA 1.388 53.459 52.037 0.058 0.000 0.627 73 A CB -0.740 18.280 19.000 0.034 0.000 0.818 73 A HN 0.514 nan 8.150 nan 0.000 0.445 74 Q N -2.276 117.562 119.800 0.062 0.000 2.119 74 Q HA -0.188 4.152 4.340 0.001 0.000 0.201 74 Q C 1.999 178.029 176.000 0.051 0.000 0.972 74 Q CA 1.725 57.556 55.803 0.046 0.000 0.847 74 Q CB -0.293 28.477 28.738 0.054 0.000 0.903 74 Q HN 0.880 nan 8.270 nan 0.000 0.433 75 Y N 0.998 121.302 120.300 0.007 0.000 2.163 75 Y HA -0.196 4.354 4.550 0.001 0.000 0.288 75 Y C 1.751 177.659 175.900 0.013 0.000 1.136 75 Y CA 1.359 59.464 58.100 0.008 0.000 1.147 75 Y CB -0.251 38.212 38.460 0.006 0.000 0.987 75 Y HN -0.009 nan 8.280 nan 0.000 0.509 76 L N -0.430 120.713 121.223 -0.133 0.000 2.093 76 L HA -0.216 4.125 4.340 0.001 0.000 0.208 76 L C 2.462 179.222 176.870 -0.182 0.000 1.085 76 L CA 1.050 55.776 54.840 -0.189 0.000 0.755 76 L CB -0.574 41.500 42.059 0.025 0.000 0.904 76 L HN 0.307 nan 8.230 nan 0.000 0.435 77 L N -0.373 120.786 121.223 -0.108 0.000 2.027 77 L HA -0.234 4.106 4.340 0.001 0.000 0.206 77 L C 2.770 179.580 176.870 -0.101 0.000 1.074 77 L CA 1.405 56.201 54.840 -0.074 0.000 0.745 77 L CB -0.398 41.640 42.059 -0.034 0.000 0.898 77 L HN 0.384 nan 8.230 nan 0.000 0.433 78 Q N -0.700 119.018 119.800 -0.137 0.000 2.172 78 Q HA -0.188 4.152 4.340 0.001 0.000 0.200 78 Q C 1.713 177.619 176.000 -0.157 0.000 0.964 78 Q CA 1.721 57.454 55.803 -0.117 0.000 0.855 78 Q CB -0.851 27.833 28.738 -0.090 0.000 0.918 78 Q HN 0.404 nan 8.270 nan 0.000 0.444 79 N N 0.098 118.608 118.700 -0.316 0.000 2.381 79 N HA -0.116 4.625 4.740 0.001 0.000 0.182 79 N C 0.940 176.372 175.510 -0.131 0.000 1.025 79 N CA 1.075 53.943 53.050 -0.303 0.000 0.888 79 N CB 0.047 38.151 38.487 -0.639 0.000 0.965 79 N HN 0.306 nan 8.380 nan 0.000 0.438 80 S N 0.084 115.723 115.700 -0.102 0.000 2.419 80 S HA -0.066 4.404 4.470 0.001 0.000 0.235 80 S C 1.904 176.531 174.600 0.045 0.000 1.019 80 S CA 0.626 58.814 58.200 -0.021 0.000 0.982 80 S CB -0.070 63.119 63.200 -0.018 0.000 0.789 80 S HN 0.211 nan 8.310 nan 0.000 0.490 81 V N 1.943 121.888 119.914 0.051 0.000 2.913 81 V HA -0.114 4.007 4.120 0.001 0.000 0.260 81 V C 2.175 178.449 176.094 0.300 0.000 1.098 81 V CA 1.154 63.544 62.300 0.150 0.000 1.121 81 V CB -0.534 31.350 31.823 0.102 0.000 0.714 81 V HN 0.437 nan 8.190 nan 0.000 0.487 82 K N 0.004 120.506 120.400 0.170 0.000 2.218 82 K HA -0.229 4.091 4.320 0.001 0.000 0.205 82 K C 1.875 178.628 176.600 0.255 0.000 1.046 82 K CA 1.377 57.772 56.287 0.181 0.000 0.933 82 K CB -0.080 32.459 32.500 0.065 0.000 0.728 82 K HN 0.504 nan 8.250 nan 0.000 0.454 83 Q N -0.231 119.689 119.800 0.199 0.000 2.246 83 Q HA -0.000 4.340 4.340 0.001 0.000 0.202 83 Q C -0.621 175.475 176.000 0.161 0.000 0.883 83 Q CA -0.357 55.535 55.803 0.149 0.000 0.952 83 Q CB 0.269 29.059 28.738 0.087 0.000 1.078 83 Q HN 0.151 nan 8.270 nan 0.000 0.493 84 Y N 0.687 121.033 120.300 0.076 0.000 2.610 84 Y HA -0.106 4.444 4.550 0.001 0.000 0.332 84 Y C 1.173 176.988 175.900 -0.142 0.000 1.201 84 Y CA 0.460 58.518 58.100 -0.071 0.000 1.465 84 Y CB 0.823 39.171 38.460 -0.187 0.000 1.283 84 Y HN 0.050 nan 8.280 nan 0.000 0.563 85 S N 2.524 117.851 115.700 -0.621 0.000 2.528 85 S HA 0.261 4.732 4.470 0.001 0.000 0.219 85 S C 0.913 175.020 174.600 -0.822 0.000 0.985 85 S CA 0.109 57.984 58.200 -0.542 0.000 0.914 85 S CB -0.312 62.692 63.200 -0.328 0.000 0.776 85 S HN 0.842 nan 8.310 nan 0.000 0.526 86 G N 0.869 108.630 108.800 -1.732 0.000 2.606 86 G HA2 0.504 4.464 3.960 0.001 0.000 0.262 86 G HA3 0.504 4.464 3.960 0.001 0.000 0.262 86 G C -0.868 173.547 174.900 -0.807 0.000 1.394 86 G CA -1.008 43.391 45.100 -1.169 0.000 1.044 86 G HN 0.238 nan 8.290 nan 0.000 0.553 87 K N -0.483 119.697 120.400 -0.365 0.000 2.143 87 K HA 0.300 4.620 4.320 0.001 0.000 0.272 87 K C 0.121 176.661 176.600 -0.100 0.000 1.001 87 K CA -0.366 55.770 56.287 -0.251 0.000 0.915 87 K CB 1.562 33.939 32.500 -0.205 0.000 1.047 87 K HN 0.353 nan 8.250 nan 0.000 0.458 88 F N 1.546 121.550 119.950 0.090 0.000 2.664 88 F HA 0.062 4.589 4.527 0.001 0.000 0.296 88 F C 0.728 176.711 175.800 0.305 0.000 1.125 88 F CA 0.187 58.328 58.000 0.235 0.000 1.444 88 F CB 0.128 39.303 39.000 0.291 0.000 1.114 88 F HN 0.478 nan 8.300 nan 0.000 0.576 89 F N 0.000 120.082 119.950 0.221 0.000 2.286 89 F HA 0.000 4.527 4.527 0.001 0.000 0.279 89 F CA 0.000 58.077 58.000 0.128 0.000 1.383 89 F CB 0.000 39.068 39.000 0.113 0.000 1.145 89 F HN 0.000 nan 8.300 nan 0.000 0.574