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 1d2z_1_C DATA FIRST_RESID 22 DATA SEQUENCE GSHMSHLDNT MAIRLLPLPV RAQLCAHLDA LDVWQQLATA VKLYPDQVEQ DATA SEQUENCE ISSQKQRGRS ASNEFLNIWG GQYNHTVQTL FALFKKLKLH NAMRLIKDYV DATA SEQUENCE SEDLHKYI 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 22 G C 0.000 174.856 174.900 -0.073 0.000 0.946 22 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 23 S N 0.035 115.682 115.700 -0.089 0.000 2.732 23 S HA 0.774 5.245 4.470 0.001 0.000 0.293 23 S C -0.580 173.946 174.600 -0.123 0.000 1.159 23 S CA -1.073 57.009 58.200 -0.196 0.000 0.847 23 S CB 1.571 64.683 63.200 -0.148 0.000 1.169 23 S HN 0.355 nan 8.310 nan 0.000 0.501 24 H N 1.387 120.449 119.070 -0.012 0.000 2.615 24 H HA 0.307 4.863 4.556 0.001 0.000 0.363 24 H C 1.182 176.456 175.328 -0.091 0.000 1.148 24 H CA -0.352 55.673 56.048 -0.038 0.000 1.401 24 H CB 0.530 30.286 29.762 -0.009 0.000 1.461 24 H HN 0.837 nan 8.280 nan 0.000 0.588 25 M N -0.239 119.363 119.600 0.003 0.000 2.686 25 M HA 0.126 4.607 4.480 0.001 0.000 0.246 25 M C 0.154 176.423 176.300 -0.052 0.000 1.096 25 M CA 0.647 55.880 55.300 -0.113 0.000 1.076 25 M CB 0.429 32.837 32.600 -0.318 0.000 1.504 25 M HN 0.271 nan 8.290 nan 0.000 0.524 26 S N -0.892 114.770 115.700 -0.063 0.000 2.608 26 S HA 0.270 4.741 4.470 0.001 0.000 0.285 26 S C -0.387 174.150 174.600 -0.106 0.000 1.108 26 S CA -0.811 57.295 58.200 -0.156 0.000 0.858 26 S CB 0.467 63.648 63.200 -0.032 0.000 1.077 26 S HN 0.548 nan 8.310 nan 0.000 0.450 27 H N 2.490 121.617 119.070 0.096 0.000 2.535 27 H HA 0.398 4.955 4.556 0.001 0.000 0.273 27 H C 0.412 175.775 175.328 0.058 0.000 0.983 27 H CA 0.445 56.548 56.048 0.092 0.000 1.238 27 H CB 0.097 29.902 29.762 0.072 0.000 1.412 27 H HN 0.206 nan 8.280 nan 0.000 0.562 28 L N 0.588 121.882 121.223 0.118 0.000 2.387 28 L HA 0.348 4.689 4.340 0.001 0.000 0.266 28 L C -0.472 176.419 176.870 0.034 0.000 1.059 28 L CA -0.774 54.109 54.840 0.072 0.000 0.801 28 L CB 1.235 43.330 42.059 0.058 0.000 1.223 28 L HN 0.109 nan 8.230 nan 0.000 0.456 29 D N 0.694 121.105 120.400 0.020 0.000 2.333 29 D HA 0.075 4.715 4.640 0.001 0.000 0.225 29 D C -0.820 175.480 176.300 0.001 0.000 1.345 29 D CA -0.436 53.566 54.000 0.004 0.000 0.971 29 D CB 0.718 41.515 40.800 -0.006 0.000 1.451 29 D HN 0.556 nan 8.370 nan 0.000 0.561 30 N N 1.565 120.263 118.700 -0.003 0.000 2.321 30 N HA 0.058 4.799 4.740 0.001 0.000 0.242 30 N C -0.097 175.414 175.510 0.003 0.000 1.141 30 N CA -0.318 52.730 53.050 -0.003 0.000 0.864 30 N CB 0.270 38.752 38.487 -0.009 0.000 1.100 30 N HN 0.306 nan 8.380 nan 0.000 0.510 31 T N -1.914 112.645 114.554 0.007 0.000 2.943 31 T HA 0.577 4.927 4.350 0.001 0.000 0.284 31 T C 0.667 175.384 174.700 0.030 0.000 1.015 31 T CA -1.036 61.082 62.100 0.029 0.000 1.042 31 T CB 1.372 70.260 68.868 0.033 0.000 1.055 31 T HN 0.263 nan 8.240 nan 0.000 0.500 32 M N 1.591 121.225 119.600 0.057 0.000 2.202 32 M HA 0.683 5.164 4.480 0.001 0.000 0.316 32 M C 0.310 176.617 176.300 0.011 0.000 1.138 32 M CA -0.932 54.391 55.300 0.039 0.000 1.151 32 M CB 0.258 32.899 32.600 0.068 0.000 1.422 32 M HN 0.763 nan 8.290 nan 0.000 0.471 33 A N 1.872 124.684 122.820 -0.012 0.000 2.445 33 A HA 0.285 4.606 4.320 0.001 0.000 0.242 33 A C 0.932 178.497 177.584 -0.031 0.000 1.075 33 A CA -0.467 51.547 52.037 -0.037 0.000 0.777 33 A CB -0.259 18.709 19.000 -0.053 0.000 1.013 33 A HN 1.018 nan 8.150 nan 0.000 0.493 34 I N 0.789 121.336 120.570 -0.038 0.000 2.335 34 I HA -0.295 3.875 4.170 0.001 0.000 0.251 34 I C 2.586 178.692 176.117 -0.018 0.000 1.129 34 I CA 1.458 62.748 61.300 -0.017 0.000 1.402 34 I CB -0.320 37.684 38.000 0.006 0.000 1.069 34 I HN 0.771 nan 8.210 nan 0.000 0.424 35 R N 0.344 120.827 120.500 -0.029 0.000 2.082 35 R HA -0.187 4.154 4.340 0.001 0.000 0.234 35 R C 1.975 178.262 176.300 -0.022 0.000 1.136 35 R CA 1.344 57.429 56.100 -0.026 0.000 0.935 35 R CB -0.631 29.647 30.300 -0.037 0.000 0.842 35 R HN 0.179 nan 8.270 nan 0.000 0.430 36 L N 1.243 122.452 121.223 -0.022 0.000 2.633 36 L HA -0.022 4.319 4.340 0.001 0.000 0.235 36 L C 0.510 177.365 176.870 -0.026 0.000 1.163 36 L CA 0.475 55.307 54.840 -0.014 0.000 0.859 36 L CB -0.848 41.210 42.059 -0.001 0.000 0.973 36 L HN 0.124 nan 8.230 nan 0.000 0.451 37 L N 1.557 122.745 121.223 -0.059 0.000 2.513 37 L HA 0.160 4.501 4.340 0.001 0.000 0.272 37 L C -1.873 174.928 176.870 -0.115 0.000 1.187 37 L CA -1.194 53.558 54.840 -0.147 0.000 0.895 37 L CB -0.158 41.804 42.059 -0.161 0.000 1.147 37 L HN -0.070 nan 8.230 nan 0.000 0.483 38 P HA -0.034 nan 4.420 nan 0.000 0.262 38 P C 0.831 178.105 177.300 -0.043 0.000 1.182 38 P CA 0.191 63.264 63.100 -0.045 0.000 0.761 38 P CB 0.451 32.156 31.700 0.008 0.000 0.795 39 L N 5.403 126.620 121.223 -0.010 0.000 2.081 39 L HA -0.171 4.170 4.340 0.001 0.000 0.212 39 L C -0.611 176.265 176.870 0.010 0.000 1.080 39 L CA 1.914 56.755 54.840 0.002 0.000 0.754 39 L CB -1.843 40.222 42.059 0.010 0.000 0.893 39 L HN 0.443 nan 8.230 nan 0.000 0.433 40 P HA -0.162 nan 4.420 nan 0.000 0.215 40 P C 1.978 179.296 177.300 0.031 0.000 1.157 40 P CA 1.102 64.220 63.100 0.030 0.000 0.863 40 P CB 0.072 31.797 31.700 0.042 0.000 0.787 41 V N -0.042 119.883 119.914 0.019 0.000 2.548 41 V HA -0.176 3.944 4.120 0.001 0.000 0.249 41 V C 2.518 178.618 176.094 0.009 0.000 1.055 41 V CA 1.625 63.935 62.300 0.017 0.000 1.065 41 V CB -0.758 31.059 31.823 -0.010 0.000 0.681 41 V HN -0.042 nan 8.190 nan 0.000 0.462 42 R N -0.043 120.452 120.500 -0.008 0.000 2.081 42 R HA -0.099 4.241 4.340 0.001 0.000 0.235 42 R C 2.239 178.571 176.300 0.054 0.000 1.131 42 R CA 1.721 57.836 56.100 0.025 0.000 0.960 42 R CB -0.522 29.786 30.300 0.013 0.000 0.856 42 R HN 0.561 nan 8.270 nan 0.000 0.436 43 A N 0.569 123.415 122.820 0.043 0.000 1.898 43 A HA -0.218 4.103 4.320 0.001 0.000 0.216 43 A C 2.080 179.698 177.584 0.057 0.000 1.181 43 A CA 1.431 53.497 52.037 0.048 0.000 0.620 43 A CB -0.561 18.461 19.000 0.037 0.000 0.819 43 A HN 0.545 nan 8.150 nan 0.000 0.442 44 Q N -0.964 118.869 119.800 0.054 0.000 2.084 44 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 44 Q C 2.019 178.064 176.000 0.076 0.000 0.978 44 Q CA 1.683 57.521 55.803 0.059 0.000 0.844 44 Q CB -0.228 28.540 28.738 0.050 0.000 0.898 44 Q HN 0.573 nan 8.270 nan 0.000 0.426 45 L N 0.057 121.327 121.223 0.078 0.000 2.017 45 L HA -0.175 4.166 4.340 0.001 0.000 0.208 45 L C 2.197 179.147 176.870 0.134 0.000 1.073 45 L CA 1.753 56.651 54.840 0.097 0.000 0.745 45 L CB -0.735 41.406 42.059 0.137 0.000 0.894 45 L HN 0.346 nan 8.230 nan 0.000 0.432 46 C N -0.304 119.071 119.300 0.125 0.000 2.435 46 C HA -0.029 4.432 4.460 0.001 0.000 0.279 46 C C 3.002 178.049 174.990 0.096 0.000 1.321 46 C CA 0.506 59.597 59.018 0.122 0.000 1.752 46 C CB -1.659 26.146 27.740 0.109 0.000 1.959 46 C HN 0.721 nan 8.230 nan 0.000 0.500 47 A N -0.094 122.778 122.820 0.087 0.000 1.933 47 A HA -0.235 4.085 4.320 0.001 0.000 0.218 47 A C 1.856 179.480 177.584 0.067 0.000 1.175 47 A CA 2.184 54.261 52.037 0.067 0.000 0.628 47 A CB -0.906 18.131 19.000 0.062 0.000 0.814 47 A HN 0.777 nan 8.150 nan 0.000 0.444 48 H N -0.169 118.900 119.070 -0.003 0.000 2.299 48 H HA 0.040 4.597 4.556 0.002 0.000 0.302 48 H C 1.741 177.045 175.328 -0.040 0.000 1.078 48 H CA 1.912 57.942 56.048 -0.029 0.000 1.323 48 H CB -0.224 29.505 29.762 -0.055 0.000 1.381 48 H HN 0.341 nan 8.280 nan 0.000 0.498 49 L N 0.103 121.347 121.223 0.035 0.000 2.131 49 L HA -0.144 4.196 4.340 0.001 0.000 0.210 49 L C 1.893 178.754 176.870 -0.014 0.000 1.092 49 L CA 1.135 55.965 54.840 -0.017 0.000 0.759 49 L CB -0.274 41.825 42.059 0.066 0.000 0.903 49 L HN 0.373 nan 8.230 nan 0.000 0.435 50 D N 0.293 120.704 120.400 0.018 0.000 2.123 50 D HA -0.109 4.531 4.640 0.001 0.000 0.200 50 D C 2.287 178.586 176.300 -0.002 0.000 0.976 50 D CA 1.442 55.464 54.000 0.037 0.000 0.831 50 D CB -0.021 40.802 40.800 0.038 0.000 0.974 50 D HN 0.270 nan 8.370 nan 0.000 0.469 51 A N 0.734 123.522 122.820 -0.053 0.000 1.933 51 A HA -0.111 4.210 4.320 0.001 0.000 0.218 51 A C 2.310 179.832 177.584 -0.103 0.000 1.175 51 A CA 0.937 52.929 52.037 -0.075 0.000 0.628 51 A CB -0.691 18.250 19.000 -0.098 0.000 0.814 51 A HN 0.219 nan 8.150 nan 0.000 0.444 52 L N -1.407 119.716 121.223 -0.166 0.000 2.418 52 L HA -0.022 4.319 4.340 0.001 0.000 0.218 52 L C 0.493 177.305 176.870 -0.097 0.000 1.125 52 L CA 0.623 55.366 54.840 -0.161 0.000 0.835 52 L CB -0.428 41.484 42.059 -0.244 0.000 0.953 52 L HN 0.455 nan 8.230 nan 0.000 0.454 53 D N 0.237 120.610 120.400 -0.045 0.000 2.828 53 D HA -0.139 4.502 4.640 0.001 0.000 0.241 53 D C 0.471 176.725 176.300 -0.076 0.000 1.142 53 D CA 0.749 54.759 54.000 0.016 0.000 0.755 53 D CB -0.542 40.269 40.800 0.018 0.000 1.014 53 D HN 0.184 nan 8.370 nan 0.000 0.420 54 V N 0.188 120.056 119.914 -0.076 0.000 3.214 54 V HA 0.246 4.367 4.120 0.001 0.000 0.330 54 V C 2.100 178.075 176.094 -0.198 0.000 1.403 54 V CA 0.271 62.468 62.300 -0.171 0.000 1.143 54 V CB -0.686 31.045 31.823 -0.153 0.000 1.098 54 V HN 0.491 nan 8.190 nan 0.000 0.463 55 W N 1.050 122.259 121.300 -0.151 0.000 2.338 55 W HA -0.197 4.463 4.660 -0.001 0.000 0.304 55 W C 1.570 177.970 176.519 -0.199 0.000 1.212 55 W CA 1.455 58.688 57.345 -0.187 0.000 1.264 55 W CB -0.929 28.490 29.460 -0.067 0.000 1.142 55 W HN 0.351 nan 8.180 nan 0.000 0.512 56 Q N 0.891 120.030 119.800 -1.102 0.000 2.124 56 Q HA -0.279 4.062 4.340 0.001 0.000 0.202 56 Q C 2.507 178.217 176.000 -0.483 0.000 0.977 56 Q CA 2.318 57.516 55.803 -1.008 0.000 0.850 56 Q CB -0.436 27.614 28.738 -1.146 0.000 0.901 56 Q HN 0.483 nan 8.270 nan 0.000 0.429 57 Q N 0.575 120.122 119.800 -0.422 0.000 2.079 57 Q HA -0.153 4.188 4.340 0.001 0.000 0.200 57 Q C 1.979 177.787 176.000 -0.320 0.000 0.974 57 Q CA 0.967 56.586 55.803 -0.307 0.000 0.840 57 Q CB 0.033 28.617 28.738 -0.257 0.000 0.898 57 Q HN 0.366 nan 8.270 nan 0.000 0.430 58 L N 0.008 120.980 121.223 -0.419 0.000 2.017 58 L HA -0.154 4.187 4.340 0.001 0.000 0.208 58 L C 2.595 179.143 176.870 -0.537 0.000 1.073 58 L CA 1.056 55.496 54.840 -0.668 0.000 0.745 58 L CB -0.682 40.634 42.059 -1.238 0.000 0.894 58 L HN 0.303 nan 8.230 nan 0.000 0.432 59 A N -0.451 122.193 122.820 -0.293 0.000 1.902 59 A HA -0.198 4.123 4.320 0.001 0.000 0.217 59 A C 2.367 179.907 177.584 -0.073 0.000 1.181 59 A CA 2.379 54.427 52.037 0.019 0.000 0.623 59 A CB -0.895 18.221 19.000 0.192 0.000 0.818 59 A HN 0.401 nan 8.150 nan 0.000 0.443 60 T N 0.150 114.617 114.554 -0.145 0.000 2.777 60 T HA 0.050 4.400 4.350 0.001 0.000 0.266 60 T C 2.258 176.868 174.700 -0.151 0.000 1.040 60 T CA 1.399 63.417 62.100 -0.137 0.000 1.141 60 T CB -0.456 68.321 68.868 -0.151 0.000 0.868 60 T HN 0.594 nan 8.240 nan 0.000 0.444 61 A N 1.494 124.200 122.820 -0.190 0.000 1.908 61 A HA -0.083 4.237 4.320 0.001 0.000 0.218 61 A C 2.453 179.924 177.584 -0.190 0.000 1.181 61 A CA 1.948 53.871 52.037 -0.189 0.000 0.627 61 A CB -0.882 17.982 19.000 -0.226 0.000 0.818 61 A HN 0.545 nan 8.150 nan 0.000 0.445 62 V N -4.411 115.360 119.914 -0.239 0.000 3.649 62 V HA 0.257 4.378 4.120 0.001 0.000 0.275 62 V C 0.480 176.475 176.094 -0.165 0.000 1.281 62 V CA 0.520 62.683 62.300 -0.229 0.000 1.143 62 V CB -1.138 30.384 31.823 -0.501 0.000 0.892 62 V HN 0.508 nan 8.190 nan 0.000 0.441 63 K N 0.683 120.988 120.400 -0.158 0.000 3.244 63 K HA -0.153 4.168 4.320 0.001 0.000 0.270 63 K C -0.076 176.364 176.600 -0.268 0.000 1.016 63 K CA 0.384 56.562 56.287 -0.182 0.000 0.754 63 K CB -1.743 30.650 32.500 -0.177 0.000 1.326 63 K HN 0.574 nan 8.250 nan 0.000 0.465 64 L N 1.259 122.388 121.223 -0.156 0.000 2.483 64 L HA 0.065 4.406 4.340 0.001 0.000 0.276 64 L C 0.981 177.780 176.870 -0.118 0.000 1.213 64 L CA -0.092 54.688 54.840 -0.100 0.000 0.843 64 L CB 0.083 42.198 42.059 0.093 0.000 1.107 64 L HN 0.051 nan 8.230 nan 0.000 0.487 65 Y N 2.916 123.279 120.300 0.104 0.000 2.357 65 Y HA 0.064 4.614 4.550 0.001 0.000 0.340 65 Y C -1.218 174.738 175.900 0.093 0.000 1.260 65 Y CA -1.505 56.651 58.100 0.093 0.000 1.425 65 Y CB -0.321 38.201 38.460 0.103 0.000 1.326 65 Y HN 0.476 nan 8.280 nan 0.000 0.580 66 P HA -0.245 nan 4.420 nan 0.000 0.216 66 P C 1.078 178.470 177.300 0.153 0.000 1.154 66 P CA 2.295 65.492 63.100 0.162 0.000 0.865 66 P CB 0.128 31.908 31.700 0.134 0.000 0.789 67 D N -0.521 119.973 120.400 0.157 0.000 2.144 67 D HA -0.207 4.434 4.640 0.001 0.000 0.200 67 D C 1.724 178.104 176.300 0.132 0.000 0.978 67 D CA 1.290 55.361 54.000 0.119 0.000 0.833 67 D CB -0.873 39.980 40.800 0.089 0.000 0.961 67 D HN 0.280 nan 8.370 nan 0.000 0.470 68 Q N 0.463 120.374 119.800 0.185 0.000 2.079 68 Q HA -0.053 4.288 4.340 0.001 0.000 0.200 68 Q C 2.691 178.796 176.000 0.177 0.000 0.974 68 Q CA 0.985 56.900 55.803 0.187 0.000 0.840 68 Q CB 0.048 28.940 28.738 0.255 0.000 0.898 68 Q HN 0.172 nan 8.270 nan 0.000 0.430 69 V N 1.080 121.114 119.914 0.199 0.000 2.295 69 V HA -0.270 3.850 4.120 0.001 0.000 0.246 69 V C 2.241 178.450 176.094 0.193 0.000 1.049 69 V CA 2.085 64.535 62.300 0.251 0.000 1.024 69 V CB -0.543 31.419 31.823 0.233 0.000 0.648 69 V HN 0.346 nan 8.190 nan 0.000 0.447 70 E N 0.378 120.660 120.200 0.137 0.000 2.077 70 E HA -0.273 4.078 4.350 0.001 0.000 0.193 70 E C 2.253 178.868 176.600 0.026 0.000 0.989 70 E CA 1.849 58.301 56.400 0.086 0.000 0.800 70 E CB -0.444 29.301 29.700 0.075 0.000 0.746 70 E HN 0.643 nan 8.360 nan 0.000 0.452 71 Q N -0.176 119.644 119.800 0.033 0.000 2.112 71 Q HA -0.184 4.157 4.340 0.001 0.000 0.206 71 Q C 2.240 178.201 176.000 -0.065 0.000 0.987 71 Q CA 2.089 57.893 55.803 0.002 0.000 0.858 71 Q CB -0.188 28.570 28.738 0.034 0.000 0.905 71 Q HN 0.450 nan 8.270 nan 0.000 0.420 72 I N -0.315 120.194 120.570 -0.101 0.000 2.233 72 I HA -0.229 3.942 4.170 0.001 0.000 0.243 72 I C 2.632 178.422 176.117 -0.545 0.000 1.093 72 I CA 0.978 62.100 61.300 -0.296 0.000 1.380 72 I CB -0.444 37.373 38.000 -0.306 0.000 1.067 72 I HN 0.202 nan 8.210 nan 0.000 0.413 73 S N 0.815 116.214 115.700 -0.501 0.000 2.359 73 S HA -0.224 4.247 4.470 0.001 0.000 0.224 73 S C 2.304 176.791 174.600 -0.188 0.000 1.035 73 S CA 2.223 60.204 58.200 -0.364 0.000 1.018 73 S CB -0.374 62.842 63.200 0.026 0.000 0.876 73 S HN 0.612 nan 8.310 nan 0.000 0.448 74 S N 0.543 116.176 115.700 -0.112 0.000 2.382 74 S HA -0.084 4.386 4.470 0.001 0.000 0.228 74 S C 1.945 176.493 174.600 -0.087 0.000 1.027 74 S CA 0.822 58.982 58.200 -0.067 0.000 0.991 74 S CB -0.617 62.562 63.200 -0.034 0.000 0.823 74 S HN 0.489 nan 8.310 nan 0.000 0.469 75 Q N 1.446 121.173 119.800 -0.123 0.000 2.119 75 Q HA 0.008 4.349 4.340 0.001 0.000 0.201 75 Q C 2.187 178.112 176.000 -0.126 0.000 0.972 75 Q CA 1.365 57.103 55.803 -0.110 0.000 0.847 75 Q CB -0.391 28.282 28.738 -0.109 0.000 0.903 75 Q HN 0.767 nan 8.270 nan 0.000 0.433 76 K N 0.851 121.131 120.400 -0.200 0.000 2.097 76 K HA -0.160 4.161 4.320 0.001 0.000 0.206 76 K C 1.893 178.441 176.600 -0.087 0.000 1.049 76 K CA 1.168 57.348 56.287 -0.179 0.000 0.933 76 K CB 0.129 32.453 32.500 -0.295 0.000 0.717 76 K HN 0.187 nan 8.250 nan 0.000 0.442 77 Q N -0.094 119.663 119.800 -0.071 0.000 2.224 77 Q HA -0.078 4.263 4.340 0.001 0.000 0.203 77 Q C 1.566 177.551 176.000 -0.026 0.000 0.970 77 Q CA 1.028 56.812 55.803 -0.030 0.000 0.865 77 Q CB 0.089 28.817 28.738 -0.018 0.000 0.922 77 Q HN 0.237 nan 8.270 nan 0.000 0.445 78 R N -0.407 120.071 120.500 -0.036 0.000 2.319 78 R HA 0.050 4.391 4.340 0.001 0.000 0.204 78 R C 0.754 177.040 176.300 -0.023 0.000 0.954 78 R CA 0.512 56.597 56.100 -0.026 0.000 1.066 78 R CB 0.249 30.532 30.300 -0.028 0.000 0.991 78 R HN 0.353 nan 8.270 nan 0.000 0.486 79 G N 1.360 110.145 108.800 -0.026 0.000 2.136 79 G HA2 -0.307 3.654 3.960 0.001 0.000 0.242 79 G HA3 -0.307 3.654 3.960 0.001 0.000 0.242 79 G C 0.000 174.888 174.900 -0.021 0.000 0.989 79 G CA -0.075 45.014 45.100 -0.019 0.000 0.682 79 G HN 0.282 nan 8.290 nan 0.000 0.522 80 R N -0.196 120.284 120.500 -0.035 0.000 2.782 80 R HA 0.649 4.989 4.340 0.001 0.000 0.258 80 R C 0.520 176.795 176.300 -0.042 0.000 1.055 80 R CA -0.081 56.000 56.100 -0.032 0.000 1.065 80 R CB 1.045 31.325 30.300 -0.033 0.000 1.172 80 R HN 0.238 nan 8.270 nan 0.000 0.510 81 S N 0.648 116.335 115.700 -0.023 0.000 2.481 81 S HA 0.089 4.560 4.470 0.001 0.000 0.282 81 S C 1.110 175.685 174.600 -0.042 0.000 1.243 81 S CA -0.092 58.100 58.200 -0.013 0.000 1.078 81 S CB 0.774 63.987 63.200 0.022 0.000 0.916 81 S HN 0.669 nan 8.310 nan 0.000 0.495 82 A N 4.792 127.556 122.820 -0.094 0.000 1.898 82 A HA -0.034 4.287 4.320 0.001 0.000 0.216 82 A C 2.450 180.030 177.584 -0.007 0.000 1.181 82 A CA 1.780 53.685 52.037 -0.219 0.000 0.620 82 A CB -1.241 17.441 19.000 -0.529 0.000 0.819 82 A HN 1.192 nan 8.150 nan 0.000 0.442 83 S N 0.309 116.071 115.700 0.104 0.000 2.402 83 S HA -0.201 4.270 4.470 0.001 0.000 0.229 83 S C 1.730 176.483 174.600 0.256 0.000 1.021 83 S CA 1.541 59.877 58.200 0.226 0.000 0.974 83 S CB -0.708 62.608 63.200 0.193 0.000 0.800 83 S HN 0.631 nan 8.310 nan 0.000 0.484 84 N N 1.737 120.527 118.700 0.151 0.000 2.188 84 N HA -0.123 4.617 4.740 0.001 0.000 0.184 84 N C 1.724 177.303 175.510 0.114 0.000 1.018 84 N CA 1.434 54.561 53.050 0.128 0.000 0.858 84 N CB -0.372 38.160 38.487 0.074 0.000 0.989 84 N HN 0.494 nan 8.380 nan 0.000 0.426 85 E N -0.513 119.738 120.200 0.086 0.000 2.107 85 E HA -0.114 4.237 4.350 0.001 0.000 0.191 85 E C 1.554 178.223 176.600 0.114 0.000 0.982 85 E CA 0.747 57.182 56.400 0.058 0.000 0.809 85 E CB -0.526 29.166 29.700 -0.014 0.000 0.756 85 E HN 0.482 nan 8.360 nan 0.000 0.459 86 F N 0.636 120.631 119.950 0.075 0.000 2.102 86 F HA -0.121 4.407 4.527 0.001 0.000 0.298 86 F C 1.703 177.629 175.800 0.209 0.000 1.105 86 F CA 1.439 59.523 58.000 0.139 0.000 1.239 86 F CB -0.246 38.844 39.000 0.150 0.000 0.991 86 F HN 0.033 nan 8.300 nan 0.000 0.474 87 L N 0.219 121.522 121.223 0.134 0.000 2.131 87 L HA -0.237 4.103 4.340 0.001 0.000 0.210 87 L C 2.212 179.100 176.870 0.031 0.000 1.092 87 L CA 1.062 55.960 54.840 0.096 0.000 0.759 87 L CB -0.901 41.282 42.059 0.207 0.000 0.903 87 L HN 0.194 nan 8.230 nan 0.000 0.435 88 N N 0.405 119.125 118.700 0.035 0.000 2.120 88 N HA -0.134 4.607 4.740 0.001 0.000 0.188 88 N C 1.864 177.383 175.510 0.016 0.000 1.024 88 N CA 1.399 54.461 53.050 0.021 0.000 0.852 88 N CB -0.119 38.381 38.487 0.022 0.000 1.003 88 N HN 0.328 nan 8.380 nan 0.000 0.424 89 I N -1.124 119.458 120.570 0.020 0.000 2.206 89 I HA -0.179 3.992 4.170 0.001 0.000 0.239 89 I C 2.210 178.454 176.117 0.211 0.000 1.078 89 I CA 0.681 62.035 61.300 0.089 0.000 1.367 89 I CB -0.216 37.851 38.000 0.112 0.000 1.078 89 I HN 0.141 nan 8.210 nan 0.000 0.413 90 W N 1.622 122.811 121.300 -0.184 0.000 2.388 90 W HA -0.064 4.598 4.660 0.003 0.000 0.294 90 W C 2.290 178.858 176.519 0.082 0.000 1.212 90 W CA 1.650 58.941 57.345 -0.090 0.000 1.271 90 W CB -0.592 28.505 29.460 -0.605 0.000 1.126 90 W HN 0.067 nan 8.180 nan 0.000 0.535 91 G N -0.984 107.844 108.800 0.047 0.000 2.437 91 G HA2 -0.005 3.956 3.960 0.001 0.000 0.212 91 G HA3 -0.005 3.956 3.960 0.001 0.000 0.212 91 G C 1.682 176.546 174.900 -0.061 0.000 1.174 91 G CA 0.691 45.763 45.100 -0.047 0.000 0.811 91 G HN 0.407 nan 8.290 nan 0.000 0.537 92 G N 0.232 109.014 108.800 -0.030 0.000 2.433 92 G HA2 -0.208 3.752 3.960 0.001 0.000 0.216 92 G HA3 -0.208 3.752 3.960 0.001 0.000 0.216 92 G C 1.694 176.531 174.900 -0.105 0.000 1.186 92 G CA 1.319 46.387 45.100 -0.054 0.000 0.779 92 G HN 0.497 nan 8.290 nan 0.000 0.543 93 Q N -1.136 118.588 119.800 -0.127 0.000 2.123 93 Q HA 0.009 4.350 4.340 0.001 0.000 0.196 93 Q C 2.088 177.814 176.000 -0.456 0.000 0.958 93 Q CA 0.706 56.329 55.803 -0.300 0.000 0.841 93 Q CB -0.057 28.441 28.738 -0.400 0.000 0.915 93 Q HN 0.592 nan 8.270 nan 0.000 0.455 94 Y N 0.678 120.869 120.300 -0.181 0.000 2.511 94 Y HA 0.155 4.706 4.550 0.001 0.000 0.279 94 Y C 0.434 176.010 175.900 -0.541 0.000 1.157 94 Y CA 0.490 58.380 58.100 -0.351 0.000 1.300 94 Y CB -0.006 38.218 38.460 -0.392 0.000 1.052 94 Y HN 0.249 nan 8.280 nan 0.000 0.529 95 N N 1.009 119.531 118.700 -0.296 0.000 2.740 95 N HA -0.234 4.506 4.740 0.001 0.000 0.248 95 N C -0.837 174.460 175.510 -0.356 0.000 1.062 95 N CA -0.296 52.591 53.050 -0.272 0.000 0.704 95 N CB -0.853 37.505 38.487 -0.214 0.000 0.968 95 N HN 0.350 nan 8.380 nan 0.000 0.547 96 H N 0.350 119.215 119.070 -0.342 0.000 2.551 96 H HA 0.174 4.730 4.556 0.001 0.000 0.358 96 H C 0.952 176.098 175.328 -0.303 0.000 1.151 96 H CA 0.890 56.658 56.048 -0.466 0.000 1.374 96 H CB 1.307 30.451 29.762 -1.030 0.000 1.473 96 H HN 0.338 nan 8.280 nan 0.000 0.574 97 T N -2.040 112.464 114.554 -0.083 0.000 2.862 97 T HA 0.195 4.546 4.350 0.001 0.000 0.276 97 T C 1.606 176.286 174.700 -0.033 0.000 0.974 97 T CA -0.813 61.256 62.100 -0.052 0.000 0.966 97 T CB 0.582 69.432 68.868 -0.031 0.000 1.072 97 T HN 0.215 nan 8.240 nan 0.000 0.538 98 V N 1.042 120.962 119.914 0.010 0.000 2.515 98 V HA -0.136 3.985 4.120 0.001 0.000 0.250 98 V C 2.983 179.124 176.094 0.078 0.000 1.058 98 V CA 2.060 64.391 62.300 0.052 0.000 1.064 98 V CB -1.094 30.781 31.823 0.086 0.000 0.675 98 V HN 0.999 nan 8.190 nan 0.000 0.461 99 Q N -0.077 119.752 119.800 0.047 0.000 2.084 99 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 99 Q C 2.226 178.286 176.000 0.099 0.000 0.978 99 Q CA 2.225 58.065 55.803 0.061 0.000 0.844 99 Q CB -0.176 28.570 28.738 0.014 0.000 0.898 99 Q HN 0.613 nan 8.270 nan 0.000 0.426 100 T N 1.360 115.926 114.554 0.020 0.000 2.788 100 T HA -0.139 4.212 4.350 0.001 0.000 0.268 100 T C 1.650 176.392 174.700 0.070 0.000 1.044 100 T CA 1.108 63.202 62.100 -0.010 0.000 1.139 100 T CB -0.222 68.546 68.868 -0.167 0.000 0.867 100 T HN 0.238 nan 8.240 nan 0.000 0.454 101 L N 0.584 121.835 121.223 0.047 0.000 2.083 101 L HA 0.081 4.422 4.340 0.001 0.000 0.209 101 L C 1.956 178.614 176.870 -0.353 0.000 1.083 101 L CA 1.546 56.351 54.840 -0.058 0.000 0.752 101 L CB -0.814 41.195 42.059 -0.083 0.000 0.899 101 L HN 0.233 nan 8.230 nan 0.000 0.433 102 F N 0.143 119.978 119.950 -0.193 0.000 2.171 102 F HA -0.167 4.361 4.527 0.002 0.000 0.300 102 F C 2.273 178.061 175.800 -0.021 0.000 1.090 102 F CA 1.482 59.462 58.000 -0.033 0.000 1.293 102 F CB -0.446 38.596 39.000 0.070 0.000 1.013 102 F HN 0.153 nan 8.300 nan 0.000 0.486 103 A N 0.021 122.899 122.820 0.097 0.000 1.930 103 A HA -0.126 4.195 4.320 0.001 0.000 0.217 103 A C 2.055 179.594 177.584 -0.075 0.000 1.175 103 A CA 1.521 53.553 52.037 -0.009 0.000 0.627 103 A CB -1.148 17.869 19.000 0.028 0.000 0.815 103 A HN 0.467 nan 8.150 nan 0.000 0.443 104 L N -1.154 120.019 121.223 -0.084 0.000 2.017 104 L HA -0.083 4.258 4.340 0.001 0.000 0.208 104 L C 2.091 178.922 176.870 -0.064 0.000 1.073 104 L CA 1.968 56.732 54.840 -0.127 0.000 0.745 104 L CB -0.951 40.969 42.059 -0.232 0.000 0.894 104 L HN 0.319 nan 8.230 nan 0.000 0.432 105 F N 0.420 120.292 119.950 -0.130 0.000 2.161 105 F HA -0.190 4.337 4.527 0.001 0.000 0.300 105 F C 2.550 178.174 175.800 -0.293 0.000 1.089 105 F CA 1.546 59.425 58.000 -0.201 0.000 1.282 105 F CB -1.253 37.629 39.000 -0.197 0.000 1.010 105 F HN 0.204 nan 8.300 nan 0.000 0.485 106 K N 1.106 121.415 120.400 -0.151 0.000 2.026 106 K HA -0.195 4.126 4.320 0.001 0.000 0.208 106 K C 2.068 178.567 176.600 -0.168 0.000 1.048 106 K CA 1.626 57.771 56.287 -0.237 0.000 0.929 106 K CB -0.442 31.905 32.500 -0.254 0.000 0.713 106 K HN 0.101 nan 8.250 nan 0.000 0.439 107 K N -0.051 120.276 120.400 -0.122 0.000 2.152 107 K HA -0.061 4.260 4.320 0.001 0.000 0.206 107 K C 1.328 177.869 176.600 -0.098 0.000 1.048 107 K CA 1.427 57.655 56.287 -0.098 0.000 0.933 107 K CB -0.021 32.427 32.500 -0.087 0.000 0.721 107 K HN 0.215 nan 8.250 nan 0.000 0.447 108 L N 0.383 121.545 121.223 -0.102 0.000 2.628 108 L HA 0.131 4.471 4.340 0.001 0.000 0.229 108 L C 0.037 176.831 176.870 -0.127 0.000 1.137 108 L CA -0.010 54.769 54.840 -0.102 0.000 0.909 108 L CB 0.055 42.061 42.059 -0.090 0.000 1.137 108 L HN 0.119 nan 8.230 nan 0.000 0.470 109 K N 0.837 121.121 120.400 -0.195 0.000 3.071 109 K HA -0.176 4.145 4.320 0.001 0.000 0.265 109 K C -0.155 176.231 176.600 -0.357 0.000 1.060 109 K CA 0.449 56.535 56.287 -0.335 0.000 0.767 109 K CB -1.588 30.862 32.500 -0.083 0.000 1.241 109 K HN 0.335 nan 8.250 nan 0.000 0.486 110 L N 1.776 122.816 121.223 -0.305 0.000 2.466 110 L HA 0.139 4.480 4.340 0.001 0.000 0.248 110 L C 1.778 178.488 176.870 -0.267 0.000 1.240 110 L CA -0.686 54.020 54.840 -0.224 0.000 1.180 110 L CB -0.070 41.828 42.059 -0.269 0.000 1.413 110 L HN 0.243 nan 8.230 nan 0.000 0.406 111 H N 0.361 119.375 119.070 -0.094 0.000 2.352 111 H HA -0.134 4.423 4.556 0.001 0.000 0.299 111 H C 1.307 176.563 175.328 -0.120 0.000 1.097 111 H CA 1.448 57.442 56.048 -0.091 0.000 1.311 111 H CB 0.270 30.003 29.762 -0.049 0.000 1.377 111 H HN 0.586 nan 8.280 nan 0.000 0.504 112 N N 0.772 119.462 118.700 -0.018 0.000 2.244 112 N HA -0.057 4.683 4.740 0.001 0.000 0.183 112 N C 2.087 177.351 175.510 -0.410 0.000 1.016 112 N CA 0.904 53.845 53.050 -0.182 0.000 0.866 112 N CB -0.137 38.255 38.487 -0.159 0.000 0.980 112 N HN 0.319 nan 8.380 nan 0.000 0.430 113 A N 1.161 123.688 122.820 -0.490 0.000 1.930 113 A HA -0.056 4.265 4.320 0.001 0.000 0.217 113 A C 2.301 179.732 177.584 -0.256 0.000 1.175 113 A CA 0.999 52.644 52.037 -0.654 0.000 0.627 113 A CB -0.395 17.822 19.000 -1.306 0.000 0.815 113 A HN 0.167 nan 8.150 nan 0.000 0.443 114 M N -1.170 118.362 119.600 -0.113 0.000 2.117 114 M HA -0.150 4.330 4.480 0.001 0.000 0.262 114 M C 2.371 178.814 176.300 0.240 0.000 1.065 114 M CA 1.509 56.882 55.300 0.122 0.000 1.114 114 M CB -0.284 32.189 32.600 -0.211 0.000 1.361 114 M HN 0.330 nan 8.290 nan 0.000 0.408 115 R N 0.247 120.785 120.500 0.065 0.000 2.115 115 R HA -0.052 4.289 4.340 0.001 0.000 0.230 115 R C 2.046 178.371 176.300 0.042 0.000 1.111 115 R CA 1.078 57.203 56.100 0.040 0.000 0.976 115 R CB -0.404 29.888 30.300 -0.012 0.000 0.870 115 R HN 0.371 nan 8.270 nan 0.000 0.445 116 L N 0.796 122.021 121.223 0.004 0.000 2.201 116 L HA -0.102 4.239 4.340 0.001 0.000 0.212 116 L C 2.059 179.014 176.870 0.141 0.000 1.105 116 L CA 1.038 55.895 54.840 0.028 0.000 0.775 116 L CB -0.167 41.857 42.059 -0.058 0.000 0.913 116 L HN 0.299 nan 8.230 nan 0.000 0.440 117 I N -4.586 116.122 120.570 0.230 0.000 3.976 117 I HA 0.058 4.229 4.170 0.001 0.000 0.337 117 I C 2.111 178.417 176.117 0.314 0.000 1.359 117 I CA -0.056 61.433 61.300 0.315 0.000 1.098 117 I CB -0.185 38.032 38.000 0.361 0.000 1.027 117 I HN 0.067 nan 8.210 nan 0.000 0.394 118 K N 2.309 122.832 120.400 0.205 0.000 2.077 118 K HA -0.269 4.052 4.320 0.001 0.000 0.213 118 K C 1.031 177.670 176.600 0.065 0.000 1.051 118 K CA 2.669 58.968 56.287 0.020 0.000 0.929 118 K CB -0.243 32.174 32.500 -0.139 0.000 0.715 118 K HN 0.394 nan 8.250 nan 0.000 0.451 119 D N -0.595 119.855 120.400 0.084 0.000 2.350 119 D HA -0.117 4.523 4.640 0.001 0.000 0.216 119 D C 0.878 177.034 176.300 -0.239 0.000 0.968 119 D CA 0.878 54.848 54.000 -0.050 0.000 0.894 119 D CB -0.103 40.612 40.800 -0.141 0.000 0.909 119 D HN 0.396 nan 8.370 nan 0.000 0.520 120 Y N -0.165 120.159 120.300 0.041 0.000 2.485 120 Y HA 0.140 4.691 4.550 0.002 0.000 0.260 120 Y C 0.819 176.705 175.900 -0.024 0.000 1.173 120 Y CA -0.449 57.663 58.100 0.019 0.000 1.252 120 Y CB 0.504 38.987 38.460 0.038 0.000 1.123 120 Y HN -0.208 nan 8.280 nan 0.000 0.524 121 V N -3.806 116.117 119.914 0.016 0.000 3.074 121 V HA 0.583 4.703 4.120 0.001 0.000 0.314 121 V C 0.169 176.205 176.094 -0.097 0.000 1.117 121 V CA -1.448 60.787 62.300 -0.110 0.000 1.014 121 V CB 1.619 33.186 31.823 -0.427 0.000 1.057 121 V HN -0.102 nan 8.190 nan 0.000 0.438 122 S N 0.395 116.013 115.700 -0.136 0.000 2.560 122 S HA 0.111 4.581 4.470 0.001 0.000 0.284 122 S C 0.985 175.379 174.600 -0.343 0.000 1.327 122 S CA 0.460 58.560 58.200 -0.167 0.000 1.055 122 S CB 0.380 63.515 63.200 -0.109 0.000 0.868 122 S HN 0.931 nan 8.310 nan 0.000 0.506 123 E N 2.151 122.060 120.200 -0.485 0.000 2.265 123 E HA -0.147 4.204 4.350 0.001 0.000 0.196 123 E C 0.784 177.101 176.600 -0.472 0.000 0.996 123 E CA 0.940 56.813 56.400 -0.878 0.000 0.832 123 E CB 0.029 29.441 29.700 -0.481 0.000 0.756 123 E HN 0.646 nan 8.360 nan 0.000 0.491 124 D N 0.175 120.438 120.400 -0.229 0.000 2.310 124 D HA -0.094 4.547 4.640 0.001 0.000 0.212 124 D C 1.567 177.863 176.300 -0.006 0.000 0.965 124 D CA 0.739 54.683 54.000 -0.094 0.000 0.879 124 D CB 0.164 40.937 40.800 -0.044 0.000 0.921 124 D HN 0.248 nan 8.370 nan 0.000 0.510 125 L N -0.599 120.646 121.223 0.037 0.000 2.554 125 L HA 0.089 4.430 4.340 0.001 0.000 0.225 125 L C 1.747 178.907 176.870 0.483 0.000 1.104 125 L CA 0.123 55.151 54.840 0.312 0.000 0.866 125 L CB -0.211 41.969 42.059 0.202 0.000 1.047 125 L HN 0.116 nan 8.230 nan 0.000 0.468 126 H N 1.206 120.365 119.070 0.149 0.000 2.489 126 H HA -0.151 4.406 4.556 0.001 0.000 0.293 126 H C 1.918 177.338 175.328 0.153 0.000 1.066 126 H CA 0.971 57.141 56.048 0.203 0.000 1.305 126 H CB 0.177 30.000 29.762 0.100 0.000 1.386 126 H HN 0.422 nan 8.280 nan 0.000 0.551 127 K N 0.576 121.050 120.400 0.124 0.000 2.360 127 K HA -0.152 4.169 4.320 0.001 0.000 0.201 127 K C 0.630 177.166 176.600 -0.107 0.000 1.046 127 K CA 1.316 57.561 56.287 -0.069 0.000 0.945 127 K CB -0.110 32.242 32.500 -0.245 0.000 0.750 127 K HN 0.324 nan 8.250 nan 0.000 0.464 128 Y N 1.349 121.778 120.300 0.214 0.000 2.511 128 Y HA 0.270 4.821 4.550 0.001 0.000 0.279 128 Y C 1.036 177.013 175.900 0.128 0.000 1.157 128 Y CA -0.600 57.596 58.100 0.160 0.000 1.300 128 Y CB -0.030 38.534 38.460 0.173 0.000 1.052 128 Y HN -0.053 nan 8.280 nan 0.000 0.529 129 I N 0.000 120.742 120.570 0.287 0.000 2.984 129 I HA 0.000 4.171 4.170 0.001 0.000 0.288 129 I CA 0.000 61.434 61.300 0.223 0.000 1.566 129 I CB 0.000 38.121 38.000 0.202 0.000 1.214 129 I HN 0.000 nan 8.210 nan 0.000 0.494