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 2opk_1_C DATA FIRST_RESID 3 DATA SEQUENCE PKHGNLFADV PVGAPDEIFQ PLLERKGLKI ERIISNGQAS PPGFWYDSPQ DATA SEQUENCE DEWVXVVSGS AGIECEGDTA PRVXRPGDWL HVPAHCRHRV AWTDGGEPTV DATA SEQUENCE WLAVHCDA 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.366 177.300 0.110 0.000 1.155 3 P CA 0.000 63.139 63.100 0.065 0.000 0.800 3 P CB 0.000 31.731 31.700 0.051 0.000 0.726 4 K N 1.770 122.205 120.400 0.059 0.000 2.448 4 K HA 0.433 4.753 4.320 0.000 0.000 0.278 4 K C 0.140 176.792 176.600 0.087 0.000 1.009 4 K CA -0.059 56.242 56.287 0.023 0.000 0.995 4 K CB 0.038 32.534 32.500 -0.007 0.000 0.917 4 K HN 0.756 nan 8.250 nan 0.000 0.481 5 H N -1.161 117.905 119.070 -0.008 0.000 2.990 5 H HA 0.782 5.338 4.556 0.000 0.000 0.343 5 H C -0.220 175.100 175.328 -0.013 0.000 1.270 5 H CA -1.077 54.964 56.048 -0.012 0.000 1.118 5 H CB 1.901 31.657 29.762 -0.010 0.000 1.861 5 H HN 0.675 nan 8.280 nan 0.000 0.544 6 G N -0.290 108.538 108.800 0.047 0.000 2.427 6 G HA2 0.236 4.196 3.960 0.000 0.000 0.306 6 G HA3 0.236 4.196 3.960 0.000 0.000 0.306 6 G C -1.916 172.995 174.900 0.018 0.000 1.280 6 G CA -0.906 44.186 45.100 -0.014 0.000 0.837 6 G HN 0.800 nan 8.290 nan 0.000 0.482 7 N N 0.243 118.930 118.700 -0.021 0.000 2.352 7 N HA 0.259 4.999 4.740 0.000 0.000 0.291 7 N C 1.018 176.438 175.510 -0.150 0.000 1.040 7 N CA -0.633 52.377 53.050 -0.066 0.000 0.864 7 N CB 2.209 40.702 38.487 0.010 0.000 1.440 7 N HN 0.359 nan 8.380 nan 0.000 0.483 8 L N 2.280 123.298 121.223 -0.342 0.000 2.261 8 L HA -0.092 4.248 4.340 0.000 0.000 0.216 8 L C 0.759 177.436 176.870 -0.323 0.000 1.114 8 L CA 1.267 55.868 54.840 -0.399 0.000 0.777 8 L CB -0.271 41.445 42.059 -0.572 0.000 0.910 8 L HN 0.512 nan 8.230 nan 0.000 0.440 9 F N -0.378 119.582 119.950 0.017 0.000 2.727 9 F HA 0.283 4.811 4.527 0.000 0.000 0.302 9 F C 1.330 177.136 175.800 0.010 0.000 1.097 9 F CA -0.719 57.286 58.000 0.009 0.000 1.330 9 F CB -0.644 38.360 39.000 0.006 0.000 1.084 9 F HN -0.144 nan 8.300 nan 0.000 0.578 10 A N -0.107 122.789 122.820 0.126 0.000 2.363 10 A HA 0.443 4.763 4.320 0.000 0.000 0.270 10 A C 0.328 177.946 177.584 0.057 0.000 1.121 10 A CA -0.391 51.696 52.037 0.083 0.000 0.800 10 A CB -0.070 18.959 19.000 0.050 0.000 1.052 10 A HN 0.378 nan 8.150 nan 0.000 0.493 11 D N 0.361 120.791 120.400 0.050 0.000 2.705 11 D HA -0.124 4.516 4.640 0.000 0.000 0.240 11 D C -0.589 175.736 176.300 0.040 0.000 1.137 11 D CA 1.068 55.090 54.000 0.037 0.000 0.677 11 D CB -1.631 39.183 40.800 0.024 0.000 1.049 11 D HN 0.277 nan 8.370 nan 0.000 0.427 12 V N 1.242 121.187 119.914 0.052 0.000 2.318 12 V HA 0.281 4.401 4.120 0.000 0.000 0.271 12 V C -1.661 174.457 176.094 0.039 0.000 1.030 12 V CA -1.321 61.010 62.300 0.053 0.000 0.844 12 V CB 1.342 33.213 31.823 0.079 0.000 1.015 12 V HN -0.013 nan 8.190 nan 0.000 0.460 13 P HA 0.169 nan 4.420 nan 0.000 0.267 13 P C -0.464 176.851 177.300 0.026 0.000 1.205 13 P CA -0.008 63.108 63.100 0.027 0.000 0.765 13 P CB 0.617 32.332 31.700 0.025 0.000 0.828 14 V N 3.182 123.109 119.914 0.021 0.000 2.498 14 V HA 0.438 4.558 4.120 0.000 0.000 0.279 14 V C 1.410 177.514 176.094 0.017 0.000 1.048 14 V CA 0.731 63.042 62.300 0.018 0.000 0.967 14 V CB 0.394 32.224 31.823 0.013 0.000 0.988 14 V HN 0.969 nan 8.190 nan 0.000 0.473 15 G N 3.866 112.677 108.800 0.019 0.000 2.160 15 G HA2 -0.129 3.831 3.960 0.000 0.000 0.251 15 G HA3 -0.129 3.831 3.960 0.000 0.000 0.251 15 G C 0.425 175.337 174.900 0.020 0.000 1.008 15 G CA 0.139 45.250 45.100 0.019 0.000 0.724 15 G HN 1.499 nan 8.290 nan 0.000 0.514 16 A N 0.480 123.313 122.820 0.023 0.000 2.498 16 A HA 0.611 4.931 4.320 0.000 0.000 0.239 16 A C 0.282 177.880 177.584 0.025 0.000 1.068 16 A CA -0.069 51.982 52.037 0.024 0.000 0.766 16 A CB 0.534 19.550 19.000 0.026 0.000 1.003 16 A HN 0.196 nan 8.150 nan 0.000 0.497 17 P HA -0.014 nan 4.420 nan 0.000 0.217 17 P C -0.140 177.174 177.300 0.024 0.000 1.151 17 P CA 1.060 64.172 63.100 0.020 0.000 0.828 17 P CB 0.096 31.806 31.700 0.016 0.000 0.788 18 D N -0.204 120.214 120.400 0.031 0.000 2.340 18 D HA 0.211 4.851 4.640 0.000 0.000 0.243 18 D C 0.126 176.458 176.300 0.053 0.000 0.988 18 D CA -0.633 53.393 54.000 0.043 0.000 0.959 18 D CB 1.568 42.399 40.800 0.052 0.000 1.226 18 D HN 0.012 nan 8.370 nan 0.000 0.509 19 E N 0.369 120.613 120.200 0.072 0.000 2.392 19 E HA 0.209 4.559 4.350 0.000 0.000 0.264 19 E C -0.213 176.412 176.600 0.041 0.000 1.024 19 E CA 0.147 56.558 56.400 0.019 0.000 0.903 19 E CB 0.982 30.682 29.700 -0.000 0.000 0.963 19 E HN 0.256 nan 8.360 nan 0.000 0.432 20 I N 3.199 123.711 120.570 -0.096 0.000 2.378 20 I HA 0.246 4.416 4.170 0.000 0.000 0.291 20 I C -0.753 175.254 176.117 -0.183 0.000 0.992 20 I CA -0.571 60.720 61.300 -0.014 0.000 1.154 20 I CB 0.664 38.667 38.000 0.005 0.000 1.315 20 I HN 0.292 nan 8.210 nan 0.000 0.448 21 F N 4.412 124.373 119.950 0.019 0.000 2.426 21 F HA 0.467 4.994 4.527 -0.000 0.000 0.348 21 F C 0.054 175.866 175.800 0.019 0.000 1.124 21 F CA -0.531 57.479 58.000 0.016 0.000 1.008 21 F CB 1.465 40.464 39.000 -0.002 0.000 1.139 21 F HN 0.353 nan 8.300 nan 0.000 0.452 22 Q N 4.905 124.791 119.800 0.144 0.000 2.347 22 Q HA 0.354 4.694 4.340 0.000 0.000 0.265 22 Q C -2.607 173.447 176.000 0.090 0.000 1.024 22 Q CA -2.264 53.597 55.803 0.096 0.000 0.731 22 Q CB 2.201 30.971 28.738 0.054 0.000 1.245 22 Q HN 0.262 nan 8.270 nan 0.000 0.472 23 P HA -0.028 nan 4.420 nan 0.000 0.268 23 P C -0.168 177.161 177.300 0.048 0.000 1.204 23 P CA 0.375 63.519 63.100 0.073 0.000 0.768 23 P CB 0.816 32.549 31.700 0.055 0.000 0.842 24 L N 2.035 123.286 121.223 0.046 0.000 2.388 24 L HA 0.284 4.624 4.340 0.000 0.000 0.209 24 L C 0.640 177.522 176.870 0.020 0.000 1.061 24 L CA 0.501 55.356 54.840 0.025 0.000 0.834 24 L CB -0.000 42.073 42.059 0.023 0.000 1.029 24 L HN 0.282 nan 8.230 nan 0.000 0.473 25 L N -0.322 120.918 121.223 0.029 0.000 2.472 25 L HA 0.470 4.810 4.340 0.000 0.000 0.260 25 L C -1.604 175.283 176.870 0.029 0.000 0.963 25 L CA -0.106 54.747 54.840 0.021 0.000 0.829 25 L CB 2.352 44.419 42.059 0.013 0.000 1.348 25 L HN -0.032 nan 8.230 nan 0.000 0.408 26 E N 4.402 124.615 120.200 0.021 0.000 2.290 26 E HA 0.642 4.992 4.350 0.000 0.000 0.274 26 E C -1.268 175.340 176.600 0.013 0.000 0.889 26 E CA -1.009 55.404 56.400 0.022 0.000 0.760 26 E CB 2.271 31.983 29.700 0.019 0.000 1.206 26 E HN 0.365 nan 8.360 nan 0.000 0.419 27 R N 0.302 120.810 120.500 0.013 0.000 2.855 27 R HA 0.355 4.695 4.340 0.000 0.000 0.266 27 R C -0.638 175.667 176.300 0.008 0.000 1.034 27 R CA -1.059 55.045 56.100 0.007 0.000 0.944 27 R CB 1.231 31.533 30.300 0.003 0.000 1.219 27 R HN 0.244 nan 8.270 nan 0.000 0.474 28 K N 0.228 120.631 120.400 0.005 0.000 2.436 28 K HA 0.168 4.488 4.320 0.000 0.000 0.282 28 K C 0.825 177.430 176.600 0.009 0.000 1.044 28 K CA 1.222 57.512 56.287 0.005 0.000 1.028 28 K CB -0.615 31.887 32.500 0.003 0.000 0.919 28 K HN 0.854 nan 8.250 nan 0.000 0.474 29 G N 2.365 111.172 108.800 0.012 0.000 2.153 29 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 29 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 29 G C -0.213 174.705 174.900 0.030 0.000 0.994 29 G CA 0.580 45.692 45.100 0.019 0.000 0.698 29 G HN 1.036 nan 8.290 nan 0.000 0.521 30 L N -0.809 120.434 121.223 0.033 0.000 2.505 30 L HA 0.834 5.174 4.340 0.000 0.000 0.266 30 L C -0.769 176.138 176.870 0.061 0.000 0.954 30 L CA -0.821 54.047 54.840 0.047 0.000 0.852 30 L CB 1.872 43.945 42.059 0.023 0.000 1.282 30 L HN 0.179 nan 8.230 nan 0.000 0.403 31 K N 5.677 126.144 120.400 0.110 0.000 2.507 31 K HA 0.628 4.948 4.320 0.000 0.000 0.251 31 K C -1.726 174.971 176.600 0.162 0.000 0.943 31 K CA -0.505 55.859 56.287 0.128 0.000 0.794 31 K CB 1.391 33.971 32.500 0.133 0.000 1.188 31 K HN 0.660 nan 8.250 nan 0.000 0.428 32 I N 4.556 125.192 120.570 0.109 0.000 2.336 32 I HA 0.293 4.463 4.170 0.000 0.000 0.292 32 I C -0.243 175.943 176.117 0.116 0.000 0.991 32 I CA -0.496 60.866 61.300 0.102 0.000 1.227 32 I CB 1.513 39.547 38.000 0.056 0.000 1.366 32 I HN 0.700 nan 8.210 nan 0.000 0.466 33 E N 6.015 126.299 120.200 0.141 0.000 2.408 33 E HA 0.544 4.894 4.350 0.000 0.000 0.275 33 E C -1.095 175.571 176.600 0.111 0.000 0.935 33 E CA -1.244 55.237 56.400 0.135 0.000 0.775 33 E CB 2.173 31.992 29.700 0.197 0.000 1.277 33 E HN 0.478 nan 8.360 nan 0.000 0.455 34 R N 2.140 122.688 120.500 0.080 0.000 2.368 34 R HA 0.509 4.849 4.340 0.000 0.000 0.302 34 R C -0.944 175.365 176.300 0.015 0.000 1.002 34 R CA -0.422 55.712 56.100 0.057 0.000 0.929 34 R CB 0.732 31.049 30.300 0.028 0.000 1.073 34 R HN 0.603 nan 8.270 nan 0.000 0.464 35 I N 5.501 126.071 120.570 -0.000 0.000 2.474 35 I HA 0.371 4.541 4.170 0.000 0.000 0.294 35 I C -0.439 175.693 176.117 0.025 0.000 1.005 35 I CA -0.869 60.310 61.300 -0.202 0.000 1.113 35 I CB 2.151 39.856 38.000 -0.491 0.000 1.289 35 I HN 0.509 nan 8.210 nan 0.000 0.436 36 I N 4.470 124.993 120.570 -0.078 0.000 2.410 36 I HA 0.335 4.505 4.170 0.000 0.000 0.286 36 I C -0.372 175.764 176.117 0.031 0.000 1.009 36 I CA -0.102 61.221 61.300 0.037 0.000 1.111 36 I CB 1.732 39.743 38.000 0.019 0.000 1.262 36 I HN 0.504 nan 8.210 nan 0.000 0.443 37 S N 5.103 120.886 115.700 0.138 0.000 2.593 37 S HA 0.478 4.948 4.470 0.000 0.000 0.297 37 S C -0.031 174.622 174.600 0.088 0.000 1.112 37 S CA -0.811 57.470 58.200 0.136 0.000 1.043 37 S CB 1.390 64.761 63.200 0.286 0.000 1.054 37 S HN 0.551 nan 8.310 nan 0.000 0.516 38 N N 1.062 119.805 118.700 0.072 0.000 2.672 38 N HA 0.288 5.028 4.740 0.000 0.000 0.295 38 N C 0.508 176.055 175.510 0.061 0.000 1.924 38 N CA 0.124 53.207 53.050 0.055 0.000 0.851 38 N CB 1.083 39.593 38.487 0.039 0.000 1.281 38 N HN 1.031 nan 8.380 nan 0.000 0.494 39 G N 0.871 109.722 108.800 0.084 0.000 2.175 39 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 39 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 39 G C 0.112 175.070 174.900 0.097 0.000 0.982 39 G CA -0.180 44.975 45.100 0.092 0.000 0.641 39 G HN 0.395 nan 8.290 nan 0.000 0.527 40 Q N 0.423 120.277 119.800 0.090 0.000 2.373 40 Q HA 0.717 5.057 4.340 0.000 0.000 0.255 40 Q C 0.449 176.504 176.000 0.092 0.000 0.980 40 Q CA 0.900 56.746 55.803 0.072 0.000 0.882 40 Q CB 1.429 30.198 28.738 0.051 0.000 1.249 40 Q HN 1.059 nan 8.270 nan 0.000 0.438 41 A N 0.982 123.839 122.820 0.062 0.000 2.430 41 A HA 0.697 5.017 4.320 0.000 0.000 0.300 41 A C -0.696 176.881 177.584 -0.013 0.000 1.124 41 A CA -0.861 51.211 52.037 0.059 0.000 0.766 41 A CB 1.463 20.518 19.000 0.091 0.000 1.328 41 A HN 0.624 nan 8.150 nan 0.000 0.424 42 S N 2.264 117.940 115.700 -0.040 0.000 2.549 42 S HA 0.336 4.806 4.470 0.000 0.000 0.286 42 S C -2.211 172.325 174.600 -0.106 0.000 1.314 42 S CA -0.282 57.846 58.200 -0.120 0.000 1.062 42 S CB -0.096 63.056 63.200 -0.080 0.000 0.865 42 S HN 0.533 nan 8.310 nan 0.000 0.498 43 P HA 0.211 nan 4.420 nan 0.000 0.270 43 P C -2.564 174.724 177.300 -0.020 0.000 1.223 43 P CA -1.287 61.768 63.100 -0.075 0.000 0.785 43 P CB -0.574 31.065 31.700 -0.102 0.000 0.923 44 P HA -0.008 nan 4.420 nan 0.000 0.260 44 P C 1.069 178.395 177.300 0.044 0.000 1.172 44 P CA 1.682 64.789 63.100 0.011 0.000 0.760 44 P CB -0.212 31.500 31.700 0.019 0.000 0.773 45 G N 2.538 111.371 108.800 0.054 0.000 2.234 45 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 45 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 45 G C 0.053 175.031 174.900 0.131 0.000 0.987 45 G CA -0.259 44.914 45.100 0.121 0.000 0.625 45 G HN 0.553 nan 8.290 nan 0.000 0.532 46 F N 1.250 121.118 119.950 -0.138 0.000 2.438 46 F HA 0.616 5.143 4.527 -0.000 0.000 0.356 46 F C -0.111 175.439 175.800 -0.417 0.000 1.099 46 F CA -0.922 56.959 58.000 -0.198 0.000 1.185 46 F CB 0.384 39.227 39.000 -0.262 0.000 1.115 46 F HN 0.068 nan 8.300 nan 0.000 0.526 47 W N 5.928 126.599 121.300 -1.049 0.000 2.785 47 W HA 0.422 5.082 4.660 -0.000 0.000 0.333 47 W C -1.366 174.449 176.519 -1.173 0.000 1.062 47 W CA -0.749 56.090 57.345 -0.843 0.000 1.233 47 W CB 0.792 30.013 29.460 -0.398 0.000 1.413 47 W HN 0.318 nan 8.180 nan 0.000 0.489 48 Y N 2.173 122.152 120.300 -0.535 0.000 2.379 48 Y HA 0.281 4.831 4.550 0.000 0.000 0.337 48 Y C 0.582 176.360 175.900 -0.202 0.000 1.238 48 Y CA 0.382 58.236 58.100 -0.410 0.000 1.405 48 Y CB 0.688 38.786 38.460 -0.603 0.000 1.310 48 Y HN 0.188 nan 8.280 nan 0.000 0.569 49 D N 0.803 121.265 120.400 0.103 0.000 2.333 49 D HA 0.134 4.774 4.640 0.000 0.000 0.225 49 D C -1.486 174.879 176.300 0.109 0.000 1.345 49 D CA -0.231 53.847 54.000 0.129 0.000 0.971 49 D CB 1.054 41.909 40.800 0.092 0.000 1.451 49 D HN 0.386 nan 8.370 nan 0.000 0.561 50 S N 3.346 119.079 115.700 0.055 0.000 2.537 50 S HA 0.673 5.143 4.470 0.000 0.000 0.301 50 S C -1.892 172.507 174.600 -0.336 0.000 1.092 50 S CA -1.530 56.645 58.200 -0.042 0.000 1.048 50 S CB 1.800 65.028 63.200 0.046 0.000 1.053 50 S HN 0.289 nan 8.310 nan 0.000 0.501 51 P HA 0.039 nan 4.420 nan 0.000 0.236 51 P C -0.157 177.027 177.300 -0.194 0.000 1.177 51 P CA 0.550 63.408 63.100 -0.402 0.000 0.773 51 P CB 0.168 31.830 31.700 -0.065 0.000 0.878 52 Q N 0.113 119.857 119.800 -0.092 0.000 2.214 52 Q HA 0.263 4.604 4.340 0.000 0.000 0.251 52 Q C -0.521 175.497 176.000 0.030 0.000 0.936 52 Q CA -0.836 54.969 55.803 0.005 0.000 0.894 52 Q CB 0.842 29.620 28.738 0.067 0.000 1.252 52 Q HN -0.045 nan 8.270 nan 0.000 0.448 53 D N 1.459 121.904 120.400 0.076 0.000 2.362 53 D HA 0.111 4.751 4.640 0.000 0.000 0.242 53 D C -0.663 175.716 176.300 0.132 0.000 1.132 53 D CA 0.306 54.382 54.000 0.126 0.000 0.907 53 D CB 0.735 41.678 40.800 0.238 0.000 1.195 53 D HN 0.321 nan 8.370 nan 0.000 0.429 54 E N 0.887 121.156 120.200 0.114 0.000 2.293 54 E HA 0.413 4.763 4.350 0.000 0.000 0.270 54 E C -1.721 174.983 176.600 0.173 0.000 0.879 54 E CA -0.965 55.449 56.400 0.023 0.000 0.756 54 E CB 1.426 31.062 29.700 -0.107 0.000 1.208 54 E HN 0.464 nan 8.360 nan 0.000 0.428 55 W N 5.814 127.082 121.300 -0.054 0.000 2.600 55 W HA 0.584 5.244 4.660 0.000 0.000 0.325 55 W C -1.834 174.671 176.519 -0.023 0.000 1.034 55 W CA -0.475 56.881 57.345 0.018 0.000 1.226 55 W CB 1.289 30.713 29.460 -0.059 0.000 1.379 55 W HN 0.363 nan 8.180 nan 0.000 0.466 59 V N 1.724 121.595 119.914 -0.071 0.000 2.949 59 V HA 0.256 4.376 4.120 0.000 0.000 0.245 59 V C 0.821 176.999 176.094 0.140 0.000 1.086 59 V CA 1.258 63.615 62.300 0.094 0.000 1.097 59 V CB 0.756 32.669 31.823 0.150 0.000 0.762 59 V HN 0.950 nan 8.190 nan 0.000 0.470 60 S N -1.461 114.254 115.700 0.026 0.000 2.607 60 S HA 0.766 5.236 4.470 0.000 0.000 0.273 60 S C 0.029 174.543 174.600 -0.143 0.000 1.148 60 S CA 0.050 58.221 58.200 -0.049 0.000 0.833 60 S CB 1.904 65.074 63.200 -0.049 0.000 1.130 60 S HN 1.422 nan 8.310 nan 0.000 0.470 61 G N 1.073 109.795 108.800 -0.129 0.000 2.525 61 G HA2 0.250 4.210 3.960 0.000 0.000 0.248 61 G HA3 0.250 4.210 3.960 0.000 0.000 0.248 61 G C -0.058 174.753 174.900 -0.149 0.000 1.238 61 G CA 0.533 45.556 45.100 -0.127 0.000 0.926 61 G HN 2.583 nan 8.290 nan 0.000 0.574 62 S N -1.591 114.011 115.700 -0.164 0.000 2.595 62 S HA 0.979 5.449 4.470 0.000 0.000 0.270 62 S C -0.455 174.052 174.600 -0.155 0.000 1.145 62 S CA 0.559 58.682 58.200 -0.128 0.000 0.825 62 S CB 1.198 64.416 63.200 0.031 0.000 1.107 62 S HN 2.822 nan 8.310 nan 0.000 0.461 63 A N -0.062 122.628 122.820 -0.217 0.000 2.564 63 A HA 0.972 5.292 4.320 0.000 0.000 0.291 63 A C -0.374 176.653 177.584 -0.928 0.000 1.102 63 A CA -0.454 51.285 52.037 -0.497 0.000 0.660 63 A CB 0.671 19.456 19.000 -0.359 0.000 1.283 63 A HN 2.166 nan 8.150 nan 0.000 0.430 64 G N -0.172 107.638 108.800 -1.651 0.000 2.687 64 G HA2 0.617 4.577 3.960 0.000 0.000 0.301 64 G HA3 0.617 4.577 3.960 0.000 0.000 0.301 64 G C -1.250 173.241 174.900 -0.682 0.000 1.416 64 G CA -0.335 43.762 45.100 -1.671 0.000 1.005 64 G HN 0.657 nan 8.290 nan 0.000 0.509 65 I N 0.949 121.331 120.570 -0.314 0.000 2.509 65 I HA 0.413 4.583 4.170 0.000 0.000 0.293 65 I C -0.513 175.590 176.117 -0.023 0.000 1.020 65 I CA -0.728 60.517 61.300 -0.091 0.000 1.088 65 I CB 2.725 40.730 38.000 0.009 0.000 1.267 65 I HN 0.463 nan 8.210 nan 0.000 0.430 66 E N 5.093 125.316 120.200 0.038 0.000 2.176 66 E HA 0.450 4.800 4.350 0.000 0.000 0.267 66 E C -1.577 175.179 176.600 0.260 0.000 0.893 66 E CA -0.532 55.940 56.400 0.120 0.000 0.761 66 E CB 1.721 31.482 29.700 0.101 0.000 1.133 66 E HN 0.609 nan 8.360 nan 0.000 0.409 67 C N 3.456 122.910 119.300 0.256 0.000 2.366 67 C HA 0.318 4.778 4.460 0.000 0.000 0.345 67 C C 0.353 175.516 174.990 0.288 0.000 1.209 67 C CA -0.641 58.555 59.018 0.297 0.000 2.050 67 C CB 0.867 28.694 27.740 0.145 0.000 2.359 67 C HN 0.814 nan 8.230 nan 0.000 0.527 68 E N 0.311 120.643 120.200 0.219 0.000 2.413 68 E HA 0.370 4.720 4.350 0.000 0.000 0.263 68 E C 1.195 177.799 176.600 0.006 0.000 1.015 68 E CA 1.316 57.704 56.400 -0.020 0.000 0.916 68 E CB 0.296 29.822 29.700 -0.289 0.000 0.947 68 E HN 1.016 nan 8.360 nan 0.000 0.440 69 G N 3.895 112.691 108.800 -0.006 0.000 2.299 69 G HA2 -0.243 3.717 3.960 0.000 0.000 0.237 69 G HA3 -0.243 3.717 3.960 0.000 0.000 0.237 69 G C -0.087 174.836 174.900 0.039 0.000 1.027 69 G CA 0.128 45.233 45.100 0.008 0.000 0.619 69 G HN 0.634 nan 8.290 nan 0.000 0.513 70 D N 0.805 121.247 120.400 0.070 0.000 2.423 70 D HA 0.414 5.054 4.640 0.000 0.000 0.238 70 D C 1.614 177.962 176.300 0.081 0.000 1.142 70 D CA 0.841 54.886 54.000 0.076 0.000 0.884 70 D CB 0.939 41.798 40.800 0.099 0.000 1.199 70 D HN 0.126 nan 8.370 nan 0.000 0.438 71 T N 0.122 114.716 114.554 0.066 0.000 2.951 71 T HA 0.197 4.547 4.350 0.000 0.000 0.268 71 T C 0.587 175.338 174.700 0.085 0.000 1.073 71 T CA 1.030 63.170 62.100 0.066 0.000 1.134 71 T CB 0.199 69.097 68.868 0.050 0.000 0.884 71 T HN 0.556 nan 8.240 nan 0.000 0.479 72 A N 0.619 123.496 122.820 0.095 0.000 2.610 72 A HA 0.673 4.993 4.320 0.000 0.000 0.291 72 A C -3.002 174.657 177.584 0.125 0.000 1.086 72 A CA -1.672 50.434 52.037 0.114 0.000 0.677 72 A CB 0.544 19.606 19.000 0.103 0.000 1.278 72 A HN -0.054 nan 8.150 nan 0.000 0.414 73 P HA 0.353 nan 4.420 nan 0.000 0.270 73 P C -0.751 176.618 177.300 0.115 0.000 1.223 73 P CA -0.022 63.154 63.100 0.127 0.000 0.785 73 P CB 0.380 32.193 31.700 0.189 0.000 0.923 74 R N 0.779 121.297 120.500 0.031 0.000 2.407 74 R HA 0.453 4.793 4.340 0.000 0.000 0.303 74 R C -0.110 176.184 176.300 -0.011 0.000 0.981 74 R CA -1.069 55.045 56.100 0.024 0.000 0.905 74 R CB 1.009 31.295 30.300 -0.022 0.000 1.099 74 R HN 0.226 nan 8.270 nan 0.000 0.459 78 P HA 0.107 nan 4.420 nan 0.000 0.262 78 P C 0.755 178.059 177.300 0.006 0.000 1.182 78 P CA 1.802 64.876 63.100 -0.043 0.000 0.761 78 P CB 0.233 31.916 31.700 -0.028 0.000 0.795 79 G N 2.329 111.155 108.800 0.044 0.000 2.258 79 G HA2 -0.189 3.771 3.960 0.000 0.000 0.233 79 G HA3 -0.189 3.771 3.960 0.000 0.000 0.233 79 G C -0.037 174.940 174.900 0.129 0.000 1.006 79 G CA -0.360 44.807 45.100 0.112 0.000 0.620 79 G HN 0.513 nan 8.290 nan 0.000 0.511 80 D N 1.507 121.915 120.400 0.014 0.000 2.390 80 D HA 0.438 5.078 4.640 0.000 0.000 0.249 80 D C 0.781 177.060 176.300 -0.035 0.000 1.144 80 D CA 0.517 54.474 54.000 -0.072 0.000 0.880 80 D CB 0.329 41.058 40.800 -0.119 0.000 1.182 80 D HN 0.590 nan 8.370 nan 0.000 0.451 81 W N 2.162 123.394 121.300 -0.113 0.000 2.902 81 W HA 0.646 5.306 4.660 0.000 0.000 0.346 81 W C -1.843 174.539 176.519 -0.229 0.000 1.139 81 W CA -1.182 55.985 57.345 -0.296 0.000 1.139 81 W CB 0.910 30.159 29.460 -0.351 0.000 1.439 81 W HN 0.101 nan 8.180 nan 0.000 0.558 82 L N 2.297 123.520 121.223 0.001 0.000 2.470 82 L HA 0.370 4.710 4.340 0.000 0.000 0.268 82 L C -0.897 176.069 176.870 0.160 0.000 0.964 82 L CA -0.754 54.108 54.840 0.036 0.000 0.839 82 L CB 1.900 43.916 42.059 -0.071 0.000 1.276 82 L HN 0.650 nan 8.230 nan 0.000 0.403 83 H N 5.043 124.271 119.070 0.264 0.000 2.594 83 H HA 0.560 5.116 4.556 0.000 0.000 0.304 83 H C -1.482 173.890 175.328 0.074 0.000 1.068 83 H CA -0.724 55.467 56.048 0.240 0.000 1.308 83 H CB 1.358 31.343 29.762 0.372 0.000 1.409 83 H HN 0.483 nan 8.280 nan 0.000 0.460 84 V N 8.640 128.399 119.914 -0.257 0.000 2.311 84 V HA 0.198 4.318 4.120 0.000 0.000 0.275 84 V C -2.129 173.718 176.094 -0.411 0.000 1.022 84 V CA -1.744 60.338 62.300 -0.364 0.000 0.830 84 V CB 0.875 32.425 31.823 -0.455 0.000 1.012 84 V HN 0.800 nan 8.190 nan 0.000 0.452 85 P HA 0.152 nan 4.420 nan 0.000 0.269 85 P C 0.012 177.266 177.300 -0.077 0.000 1.215 85 P CA -0.003 62.951 63.100 -0.243 0.000 0.780 85 P CB 0.535 32.144 31.700 -0.152 0.000 0.898 86 A N 3.213 126.017 122.820 -0.027 0.000 2.598 86 A HA -0.083 4.237 4.320 0.000 0.000 0.239 86 A C 0.695 178.259 177.584 -0.033 0.000 1.032 86 A CA 0.662 52.643 52.037 -0.093 0.000 0.760 86 A CB -1.028 17.922 19.000 -0.083 0.000 0.946 86 A HN 0.836 nan 8.150 nan 0.000 0.512 87 H N -1.380 117.726 119.070 0.060 0.000 3.395 87 H HA -0.199 4.357 4.556 0.000 0.000 0.222 87 H C 0.622 175.977 175.328 0.047 0.000 1.099 87 H CA 0.975 57.052 56.048 0.049 0.000 1.182 87 H CB -1.972 27.804 29.762 0.023 0.000 1.188 87 H HN 0.965 nan 8.280 nan 0.000 0.317 88 C N 3.301 122.675 119.300 0.123 0.000 2.555 88 C HA 0.350 4.810 4.460 0.000 0.000 0.385 88 C C 1.219 176.345 174.990 0.228 0.000 1.296 88 C CA -0.398 58.685 59.018 0.109 0.000 1.757 88 C CB -0.691 27.070 27.740 0.035 0.000 2.445 88 C HN 0.261 nan 8.230 nan 0.000 0.571 89 R N 5.652 126.260 120.500 0.181 0.000 2.441 89 R HA 0.497 4.837 4.340 0.000 0.000 0.284 89 R C 0.089 176.690 176.300 0.501 0.000 1.070 89 R CA 0.056 56.305 56.100 0.248 0.000 1.047 89 R CB 0.676 30.964 30.300 -0.020 0.000 1.016 89 R HN 0.941 nan 8.270 nan 0.000 0.477 90 H N 0.478 119.852 119.070 0.507 0.000 3.017 90 H HA 0.548 5.104 4.556 0.000 0.000 0.346 90 H C -1.170 174.341 175.328 0.305 0.000 1.286 90 H CA -1.361 54.966 56.048 0.465 0.000 1.120 90 H CB 1.665 31.572 29.762 0.241 0.000 1.860 90 H HN 0.778 nan 8.280 nan 0.000 0.542 91 R N 0.215 120.727 120.500 0.019 0.000 2.710 91 R HA 0.598 4.938 4.340 0.000 0.000 0.270 91 R C -1.738 174.547 176.300 -0.026 0.000 1.021 91 R CA -1.148 54.851 56.100 -0.169 0.000 0.889 91 R CB 1.728 31.602 30.300 -0.711 0.000 1.243 91 R HN 0.220 nan 8.270 nan 0.000 0.464 92 V N 2.294 122.219 119.914 0.018 0.000 2.353 92 V HA 0.255 4.375 4.120 0.000 0.000 0.264 92 V C 1.171 177.246 176.094 -0.032 0.000 1.049 92 V CA 0.280 62.585 62.300 0.009 0.000 0.896 92 V CB 0.601 32.458 31.823 0.057 0.000 1.025 92 V HN 1.029 nan 8.190 nan 0.000 0.475 93 A N 5.661 128.444 122.820 -0.062 0.000 1.929 93 A HA 0.107 4.427 4.320 0.000 0.000 0.216 93 A C 0.599 178.349 177.584 0.277 0.000 1.176 93 A CA 1.287 53.374 52.037 0.083 0.000 0.628 93 A CB 0.001 19.108 19.000 0.178 0.000 0.816 93 A HN 1.085 nan 8.150 nan 0.000 0.444 94 W N -2.558 118.780 121.300 0.064 0.000 3.153 94 W HA 0.548 5.208 4.660 0.000 0.000 0.316 94 W C -0.798 175.788 176.519 0.111 0.000 1.255 94 W CA -0.219 57.164 57.345 0.065 0.000 1.192 94 W CB 0.049 29.530 29.460 0.035 0.000 1.400 94 W HN 0.169 nan 8.180 nan 0.000 0.568 95 T N -0.969 113.761 114.554 0.292 0.000 2.916 95 T HA 0.305 4.655 4.350 0.000 0.000 0.292 95 T C -0.670 174.201 174.700 0.285 0.000 1.064 95 T CA -0.780 61.450 62.100 0.217 0.000 1.011 95 T CB 1.876 70.865 68.868 0.201 0.000 1.152 95 T HN 0.718 nan 8.240 nan 0.000 0.510 96 D N 0.239 120.746 120.400 0.178 0.000 2.531 96 D HA 0.063 4.703 4.640 0.000 0.000 0.239 96 D C 1.355 177.712 176.300 0.094 0.000 1.144 96 D CA 0.663 54.740 54.000 0.129 0.000 0.869 96 D CB 0.836 41.662 40.800 0.043 0.000 1.160 96 D HN 0.844 nan 8.370 nan 0.000 0.484 97 G N 2.581 111.425 108.800 0.073 0.000 2.813 97 G HA2 0.002 3.962 3.960 0.000 0.000 0.209 97 G HA3 0.002 3.962 3.960 0.000 0.000 0.209 97 G C 1.156 176.070 174.900 0.023 0.000 1.150 97 G CA 0.495 45.622 45.100 0.044 0.000 0.785 97 G HN 0.552 nan 8.290 nan 0.000 0.535 98 G N -0.161 108.649 108.800 0.016 0.000 2.850 98 G HA2 0.414 4.374 3.960 0.000 0.000 0.211 98 G HA3 0.414 4.374 3.960 0.000 0.000 0.211 98 G C 0.397 175.297 174.900 -0.001 0.000 1.124 98 G CA 0.384 45.485 45.100 0.003 0.000 0.769 98 G HN 0.598 nan 8.290 nan 0.000 0.535 99 E N -0.414 119.787 120.200 0.001 0.000 2.445 99 E HA 0.457 4.807 4.350 0.000 0.000 0.279 99 E C -3.255 173.344 176.600 -0.001 0.000 1.018 99 E CA -2.298 54.098 56.400 -0.007 0.000 0.816 99 E CB 1.289 30.974 29.700 -0.025 0.000 1.356 99 E HN -0.174 nan 8.360 nan 0.000 0.462 100 P HA 0.082 nan 4.420 nan 0.000 0.268 100 P C -0.838 176.452 177.300 -0.018 0.000 1.205 100 P CA -0.024 63.081 63.100 0.009 0.000 0.771 100 P CB 0.532 32.245 31.700 0.022 0.000 0.858 101 T N 2.606 117.146 114.554 -0.022 0.000 2.770 101 T HA 0.327 4.677 4.350 0.000 0.000 0.297 101 T C -0.143 174.485 174.700 -0.121 0.000 0.997 101 T CA -0.365 61.651 62.100 -0.140 0.000 0.949 101 T CB 0.306 69.047 68.868 -0.212 0.000 0.941 101 T HN -0.001 nan 8.240 nan 0.000 0.457 102 V N 4.677 124.520 119.914 -0.118 0.000 2.394 102 V HA 0.505 4.626 4.120 0.000 0.000 0.282 102 V C -0.747 175.302 176.094 -0.075 0.000 1.031 102 V CA -0.858 61.451 62.300 0.015 0.000 0.881 102 V CB 0.723 32.627 31.823 0.135 0.000 0.982 102 V HN 0.801 nan 8.190 nan 0.000 0.451 103 W N 4.510 125.785 121.300 -0.041 0.000 2.719 103 W HA 0.754 5.414 4.660 -0.000 0.000 0.352 103 W C -0.647 175.845 176.519 -0.045 0.000 1.085 103 W CA -1.004 56.307 57.345 -0.057 0.000 1.187 103 W CB 1.298 30.702 29.460 -0.094 0.000 1.417 103 W HN 0.355 nan 8.180 nan 0.000 0.557 104 L N 2.642 123.997 121.223 0.219 0.000 2.325 104 L HA 0.870 5.210 4.340 0.000 0.000 0.281 104 L C -0.595 176.365 176.870 0.150 0.000 1.004 104 L CA -0.801 54.140 54.840 0.168 0.000 0.823 104 L CB 0.799 42.969 42.059 0.186 0.000 1.236 104 L HN 0.526 nan 8.230 nan 0.000 0.415 105 A N 4.768 127.662 122.820 0.124 0.000 2.365 105 A HA 0.861 5.181 4.320 0.000 0.000 0.318 105 A C -1.471 176.136 177.584 0.038 0.000 1.091 105 A CA -0.563 51.490 52.037 0.027 0.000 0.763 105 A CB 1.755 20.723 19.000 -0.053 0.000 1.248 105 A HN 0.496 nan 8.150 nan 0.000 0.442 106 V N 3.802 123.714 119.914 -0.003 0.000 2.531 106 V HA 0.429 4.550 4.120 0.000 0.000 0.301 106 V C -0.787 175.190 176.094 -0.195 0.000 1.034 106 V CA -0.606 61.696 62.300 0.002 0.000 0.865 106 V CB 1.538 33.419 31.823 0.097 0.000 0.995 106 V HN 0.922 nan 8.190 nan 0.000 0.424 107 H N 3.249 122.368 119.070 0.082 0.000 2.489 107 H HA 0.717 5.273 4.556 -0.000 0.000 0.343 107 H C -0.261 175.090 175.328 0.039 0.000 1.086 107 H CA -0.295 55.787 56.048 0.057 0.000 1.198 107 H CB 2.102 31.883 29.762 0.032 0.000 1.490 107 H HN 0.973 nan 8.280 nan 0.000 0.504 108 C N 1.115 120.496 119.300 0.134 0.000 3.316 108 C HA 0.394 4.854 4.460 0.000 0.000 0.360 108 C C -0.686 174.344 174.990 0.067 0.000 1.560 108 C CA -1.033 58.031 59.018 0.078 0.000 1.229 108 C CB 1.435 29.197 27.740 0.037 0.000 1.823 108 C HN 0.610 nan 8.230 nan 0.000 0.440 109 D N 1.291 121.717 120.400 0.044 0.000 2.372 109 D HA 0.515 5.155 4.640 0.000 0.000 0.243 109 D C 0.686 177.015 176.300 0.048 0.000 1.121 109 D CA 0.573 54.596 54.000 0.039 0.000 0.898 109 D CB 1.359 42.176 40.800 0.028 0.000 1.202 109 D HN 0.995 nan 8.370 nan 0.000 0.428 110 A N 0.000 122.851 122.820 0.051 0.000 2.254 110 A HA 0.000 4.320 4.320 0.000 0.000 0.244 110 A CA 0.000 52.078 52.037 0.067 0.000 0.836 110 A CB 0.000 19.039 19.000 0.064 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486