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 2wp3_1_T DATA FIRST_RESID 1 DATA SEQUENCE RGIPPKIEAL PSDISIDEGK VLTVACAFTG EPTPEVTWSC GGRKIHSQEQ DATA SEQUENCE GRFHIENTDD LTTLIIMDVQ KQDGGLYTLS LGNEFGSDSA TVNIHIRSI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.088 176.300 -0.353 0.000 0.893 1 R CA 0.000 56.005 56.100 -0.158 0.000 0.921 1 R CB 0.000 30.256 30.300 -0.074 0.000 0.687 2 G N 2.376 110.791 108.800 -0.642 0.000 2.770 2 G HA2 0.402 4.349 3.960 -0.021 0.000 0.307 2 G HA3 0.402 4.349 3.960 -0.021 0.000 0.307 2 G C -0.258 174.098 174.900 -0.906 0.000 0.863 2 G CA 0.007 44.134 45.100 -1.621 0.000 1.595 2 G HN -0.050 nan 8.290 nan 0.000 0.496 3 I N 3.727 124.003 120.570 -0.489 0.000 2.418 3 I HA 0.325 4.482 4.170 -0.021 0.000 0.287 3 I C -2.207 173.900 176.117 -0.016 0.000 1.008 3 I CA -2.840 58.352 61.300 -0.180 0.000 1.104 3 I CB 2.110 40.050 38.000 -0.100 0.000 1.264 3 I HN 0.223 nan 8.210 nan 0.000 0.438 4 P HA 0.220 nan 4.420 nan 0.000 0.270 4 P C -2.670 174.668 177.300 0.062 0.000 1.223 4 P CA -1.270 61.887 63.100 0.096 0.000 0.785 4 P CB -0.441 31.308 31.700 0.082 0.000 0.923 5 P HA 0.272 nan 4.420 nan 0.000 0.272 5 P C -0.622 176.698 177.300 0.034 0.000 1.223 5 P CA 0.088 63.214 63.100 0.042 0.000 0.784 5 P CB 0.247 31.940 31.700 -0.011 0.000 0.923 6 K N 2.357 122.794 120.400 0.062 0.000 2.565 6 K HA 0.434 4.741 4.320 -0.021 0.000 0.249 6 K C -1.118 175.536 176.600 0.089 0.000 0.958 6 K CA -0.416 55.904 56.287 0.054 0.000 0.806 6 K CB 0.400 32.931 32.500 0.051 0.000 1.194 6 K HN 0.291 nan 8.250 nan 0.000 0.434 7 I N 5.124 125.722 120.570 0.047 0.000 2.452 7 I HA 0.051 4.209 4.170 -0.021 0.000 0.287 7 I C 1.245 177.397 176.117 0.059 0.000 1.079 7 I CA -0.173 61.163 61.300 0.060 0.000 1.387 7 I CB 1.081 39.075 38.000 -0.010 0.000 1.404 7 I HN 0.705 nan 8.210 nan 0.000 0.522 8 E N 5.301 125.548 120.200 0.079 0.000 2.028 8 E HA 0.055 4.393 4.350 -0.021 0.000 0.190 8 E C 0.380 177.003 176.600 0.040 0.000 0.984 8 E CA 0.740 57.170 56.400 0.051 0.000 0.800 8 E CB 0.211 29.936 29.700 0.042 0.000 0.758 8 E HN 0.733 nan 8.360 nan 0.000 0.448 9 A N 0.323 123.170 122.820 0.046 0.000 2.547 9 A HA 0.521 4.828 4.320 -0.021 0.000 0.298 9 A C -1.828 175.790 177.584 0.056 0.000 1.062 9 A CA -0.633 51.429 52.037 0.042 0.000 0.748 9 A CB 1.107 20.128 19.000 0.035 0.000 1.288 9 A HN 0.070 nan 8.150 nan 0.000 0.396 10 L N 2.981 124.237 121.223 0.056 0.000 2.436 10 L HA 0.800 5.128 4.340 -0.021 0.000 0.268 10 L C -2.565 174.348 176.870 0.072 0.000 0.974 10 L CA -1.429 53.457 54.840 0.077 0.000 0.826 10 L CB 1.895 43.997 42.059 0.072 0.000 1.291 10 L HN 0.520 nan 8.230 nan 0.000 0.406 11 P HA 0.211 nan 4.420 nan 0.000 0.268 11 P C 0.251 177.598 177.300 0.079 0.000 1.208 11 P CA -0.044 63.099 63.100 0.071 0.000 0.777 11 P CB 0.704 32.446 31.700 0.069 0.000 0.875 12 S N -0.187 115.557 115.700 0.073 0.000 2.425 12 S HA 0.000 4.458 4.470 -0.021 0.000 0.225 12 S C 0.031 174.693 174.600 0.104 0.000 1.024 12 S CA 0.562 58.809 58.200 0.080 0.000 0.951 12 S CB -0.350 62.891 63.200 0.068 0.000 0.796 12 S HN 0.509 nan 8.310 nan 0.000 0.498 13 D N 0.328 120.799 120.400 0.117 0.000 2.947 13 D HA 0.651 5.279 4.640 -0.021 0.000 0.224 13 D C -0.797 175.597 176.300 0.157 0.000 1.230 13 D CA -0.551 53.559 54.000 0.183 0.000 0.871 13 D CB 2.308 43.251 40.800 0.237 0.000 1.671 13 D HN 0.494 nan 8.370 nan 0.000 0.507 14 I N -2.232 118.451 120.570 0.188 0.000 2.994 14 I HA 0.841 4.999 4.170 -0.021 0.000 0.306 14 I C -1.216 174.999 176.117 0.163 0.000 1.195 14 I CA -0.613 60.759 61.300 0.120 0.000 1.001 14 I CB 2.415 40.440 38.000 0.042 0.000 1.244 14 I HN 0.213 nan 8.210 nan 0.000 0.437 15 S N 3.154 118.908 115.700 0.090 0.000 2.569 15 S HA 0.862 5.320 4.470 -0.021 0.000 0.280 15 S C -1.127 173.490 174.600 0.028 0.000 1.111 15 S CA -0.484 57.767 58.200 0.085 0.000 0.887 15 S CB 2.216 65.456 63.200 0.066 0.000 1.095 15 S HN 0.645 nan 8.310 nan 0.000 0.476 16 I N 1.480 122.064 120.570 0.023 0.000 2.841 16 I HA 0.451 4.608 4.170 -0.021 0.000 0.298 16 I C -1.833 174.285 176.117 0.003 0.000 1.304 16 I CA -0.491 60.807 61.300 -0.004 0.000 1.019 16 I CB 2.145 40.125 38.000 -0.034 0.000 1.282 16 I HN 0.454 nan 8.210 nan 0.000 0.432 17 D N 4.666 125.063 120.400 -0.006 0.000 2.264 17 D HA 0.187 4.814 4.640 -0.021 0.000 0.249 17 D C -0.386 175.909 176.300 -0.008 0.000 1.070 17 D CA -0.081 53.918 54.000 -0.003 0.000 0.912 17 D CB 1.015 41.812 40.800 -0.005 0.000 1.193 17 D HN 0.518 nan 8.370 nan 0.000 0.427 18 E N 0.230 120.429 120.200 -0.001 0.000 2.529 18 E HA 0.135 4.472 4.350 -0.021 0.000 0.259 18 E C 0.870 177.463 176.600 -0.012 0.000 0.966 18 E CA 0.687 57.084 56.400 -0.004 0.000 0.937 18 E CB 0.134 29.837 29.700 0.005 0.000 0.923 18 E HN 0.676 nan 8.360 nan 0.000 0.468 19 G N 3.487 112.274 108.800 -0.021 0.000 2.175 19 G HA2 -0.199 3.748 3.960 -0.021 0.000 0.244 19 G HA3 -0.199 3.748 3.960 -0.021 0.000 0.244 19 G C 0.083 174.964 174.900 -0.031 0.000 0.982 19 G CA 0.249 45.336 45.100 -0.023 0.000 0.641 19 G HN 0.450 nan 8.290 nan 0.000 0.527 20 K N -0.186 120.192 120.400 -0.037 0.000 2.267 20 K HA 0.773 5.081 4.320 -0.021 0.000 0.236 20 K C 0.299 176.862 176.600 -0.062 0.000 1.030 20 K CA -0.814 55.448 56.287 -0.043 0.000 0.930 20 K CB 1.294 33.773 32.500 -0.035 0.000 1.182 20 K HN 0.166 nan 8.250 nan 0.000 0.474 21 V N 2.016 121.892 119.914 -0.063 0.000 2.394 21 V HA 0.266 4.373 4.120 -0.021 0.000 0.282 21 V C -0.409 175.632 176.094 -0.089 0.000 1.031 21 V CA -0.909 61.341 62.300 -0.082 0.000 0.881 21 V CB 1.237 33.019 31.823 -0.068 0.000 0.982 21 V HN 0.450 nan 8.190 nan 0.000 0.451 22 L N 5.206 126.356 121.223 -0.123 0.000 2.307 22 L HA 0.739 5.067 4.340 -0.021 0.000 0.284 22 L C 0.016 176.804 176.870 -0.138 0.000 1.023 22 L CA 0.580 55.344 54.840 -0.126 0.000 0.810 22 L CB 2.002 43.969 42.059 -0.153 0.000 1.231 22 L HN 0.698 nan 8.230 nan 0.000 0.423 23 T N 4.650 119.140 114.554 -0.106 0.000 2.809 23 T HA 0.541 4.879 4.350 -0.021 0.000 0.284 23 T C -1.218 173.431 174.700 -0.085 0.000 0.992 23 T CA -0.366 61.674 62.100 -0.100 0.000 0.957 23 T CB 1.524 70.354 68.868 -0.064 0.000 0.942 23 T HN 0.483 nan 8.240 nan 0.000 0.439 24 V N 3.019 122.869 119.914 -0.108 0.000 2.487 24 V HA 0.885 4.993 4.120 -0.021 0.000 0.298 24 V C -0.766 175.348 176.094 0.034 0.000 1.028 24 V CA -0.560 61.718 62.300 -0.037 0.000 0.860 24 V CB 1.067 32.865 31.823 -0.041 0.000 0.991 24 V HN 1.086 nan 8.190 nan 0.000 0.427 25 A N 5.460 128.331 122.820 0.086 0.000 2.355 25 A HA 0.889 5.196 4.320 -0.021 0.000 0.324 25 A C -0.763 176.924 177.584 0.172 0.000 1.117 25 A CA -0.413 51.702 52.037 0.130 0.000 0.785 25 A CB 1.657 20.702 19.000 0.074 0.000 1.254 25 A HN 1.439 nan 8.150 nan 0.000 0.453 26 C N 1.654 121.084 119.300 0.217 0.000 2.811 26 C HA 0.743 5.191 4.460 -0.021 0.000 0.352 26 C C 0.297 175.395 174.990 0.180 0.000 1.098 26 C CA 0.160 59.296 59.018 0.196 0.000 1.295 26 C CB 0.278 28.160 27.740 0.238 0.000 1.758 26 C HN 1.437 nan 8.230 nan 0.000 0.488 27 A N 4.324 127.200 122.820 0.093 0.000 2.302 27 A HA 0.926 5.234 4.320 -0.021 0.000 0.285 27 A C -0.664 176.975 177.584 0.091 0.000 1.105 27 A CA -0.155 51.877 52.037 -0.008 0.000 0.816 27 A CB 0.342 19.315 19.000 -0.044 0.000 1.067 27 A HN 1.542 nan 8.150 nan 0.000 0.489 28 F N -1.018 118.940 119.950 0.013 0.000 2.662 28 F HA 0.812 5.330 4.527 -0.015 0.000 0.312 28 F C -0.150 175.653 175.800 0.004 0.000 1.113 28 F CA -0.357 57.644 58.000 0.001 0.000 0.951 28 F CB 1.239 40.233 39.000 -0.011 0.000 1.344 28 F HN 0.707 nan 8.300 nan 0.000 0.462 29 T N -1.572 113.145 114.554 0.272 0.000 2.907 29 T HA 0.968 5.305 4.350 -0.021 0.000 0.290 29 T C -0.408 174.427 174.700 0.226 0.000 1.066 29 T CA -0.627 61.579 62.100 0.177 0.000 1.012 29 T CB 1.423 70.334 68.868 0.071 0.000 1.184 29 T HN 2.175 nan 8.240 nan 0.000 0.522 30 G N 0.172 109.062 108.800 0.150 0.000 2.343 30 G HA2 0.441 4.389 3.960 -0.021 0.000 0.298 30 G HA3 0.441 4.389 3.960 -0.021 0.000 0.298 30 G C -2.056 172.904 174.900 0.100 0.000 1.644 30 G CA -0.760 44.411 45.100 0.119 0.000 0.958 30 G HN 0.711 nan 8.290 nan 0.000 0.702 31 E N 1.438 121.682 120.200 0.074 0.000 2.283 31 E HA 0.404 4.742 4.350 -0.021 0.000 0.258 31 E C -2.575 174.101 176.600 0.128 0.000 0.893 31 E CA -1.420 55.018 56.400 0.064 0.000 0.798 31 E CB 2.963 32.662 29.700 -0.002 0.000 1.242 31 E HN 0.264 nan 8.360 nan 0.000 0.414 32 P HA -0.010 nan 4.420 nan 0.000 0.269 32 P C -0.336 177.035 177.300 0.118 0.000 1.217 32 P CA -0.025 63.154 63.100 0.132 0.000 0.783 32 P CB 0.337 32.114 31.700 0.128 0.000 0.898 33 T N 3.789 118.411 114.554 0.113 0.000 2.866 33 T HA 0.094 4.432 4.350 -0.021 0.000 0.293 33 T C -1.820 172.936 174.700 0.092 0.000 1.005 33 T CA -0.440 61.748 62.100 0.147 0.000 1.162 33 T CB -0.880 68.083 68.868 0.159 0.000 0.968 33 T HN 0.395 nan 8.240 nan 0.000 0.530 34 P HA 0.173 nan 4.420 nan 0.000 0.274 34 P C -0.113 177.113 177.300 -0.122 0.000 1.231 34 P CA -0.539 62.520 63.100 -0.069 0.000 0.790 34 P CB 0.730 32.321 31.700 -0.183 0.000 0.951 35 E N 1.008 121.146 120.200 -0.104 0.000 2.360 35 E HA 0.209 4.546 4.350 -0.021 0.000 0.269 35 E C -0.887 175.600 176.600 -0.187 0.000 1.022 35 E CA -0.467 55.868 56.400 -0.108 0.000 0.887 35 E CB 0.532 30.191 29.700 -0.068 0.000 0.990 35 E HN 0.122 nan 8.360 nan 0.000 0.426 36 V N 4.312 124.122 119.914 -0.175 0.000 2.398 36 V HA 0.315 4.423 4.120 -0.021 0.000 0.286 36 V C -0.293 175.724 176.094 -0.128 0.000 1.026 36 V CA -0.507 61.657 62.300 -0.226 0.000 0.868 36 V CB 1.846 33.562 31.823 -0.179 0.000 0.982 36 V HN 0.743 nan 8.190 nan 0.000 0.443 37 T N 3.956 118.397 114.554 -0.188 0.000 2.881 37 T HA 0.425 4.763 4.350 -0.021 0.000 0.291 37 T C -1.007 173.600 174.700 -0.154 0.000 0.990 37 T CA -0.357 61.676 62.100 -0.111 0.000 0.976 37 T CB 0.772 69.578 68.868 -0.103 0.000 0.970 37 T HN 0.565 nan 8.240 nan 0.000 0.438 38 W N 2.603 123.875 121.300 -0.047 0.000 2.496 38 W HA 0.614 5.271 4.660 -0.005 0.000 0.327 38 W C 0.555 177.044 176.519 -0.050 0.000 1.086 38 W CA -0.269 57.075 57.345 -0.001 0.000 1.222 38 W CB 1.451 30.947 29.460 0.059 0.000 1.304 38 W HN 0.729 nan 8.180 nan 0.000 0.547 39 S N 1.714 117.544 115.700 0.217 0.000 2.570 39 S HA 0.749 5.206 4.470 -0.021 0.000 0.270 39 S C -1.464 173.077 174.600 -0.099 0.000 1.149 39 S CA -0.955 57.254 58.200 0.016 0.000 0.837 39 S CB 1.793 64.968 63.200 -0.042 0.000 1.124 39 S HN 0.649 nan 8.310 nan 0.000 0.465 40 C N 0.895 120.029 119.300 -0.277 0.000 2.783 40 C HA 0.807 5.254 4.460 -0.021 0.000 0.312 40 C C 1.244 176.072 174.990 -0.269 0.000 1.182 40 C CA 0.989 59.732 59.018 -0.457 0.000 1.432 40 C CB 0.426 27.554 27.740 -1.020 0.000 1.933 40 C HN 2.475 nan 8.230 nan 0.000 0.473 41 G N 3.104 111.785 108.800 -0.199 0.000 2.225 41 G HA2 0.128 4.075 3.960 -0.021 0.000 0.267 41 G HA3 0.128 4.075 3.960 -0.021 0.000 0.267 41 G C 1.312 176.155 174.900 -0.095 0.000 1.024 41 G CA 1.358 46.383 45.100 -0.125 0.000 0.784 41 G HN 2.829 nan 8.290 nan 0.000 0.507 42 G N -1.701 107.044 108.800 -0.093 0.000 2.153 42 G HA2 -0.267 3.681 3.960 -0.021 0.000 0.252 42 G HA3 -0.267 3.681 3.960 -0.021 0.000 0.252 42 G C 0.271 175.131 174.900 -0.067 0.000 0.994 42 G CA 1.044 46.103 45.100 -0.069 0.000 0.698 42 G HN 1.198 nan 8.290 nan 0.000 0.521 43 R N -0.126 120.320 120.500 -0.089 0.000 2.480 43 R HA 0.471 4.798 4.340 -0.021 0.000 0.306 43 R C 0.254 176.487 176.300 -0.110 0.000 0.958 43 R CA -0.901 55.151 56.100 -0.080 0.000 0.861 43 R CB 1.679 31.930 30.300 -0.080 0.000 1.171 43 R HN 0.230 nan 8.270 nan 0.000 0.445 44 K N 3.225 123.559 120.400 -0.110 0.000 2.489 44 K HA 0.027 4.335 4.320 -0.021 0.000 0.278 44 K C -0.092 176.305 176.600 -0.337 0.000 1.000 44 K CA -0.074 56.083 56.287 -0.217 0.000 1.012 44 K CB 0.513 32.840 32.500 -0.288 0.000 0.903 44 K HN 0.398 nan 8.250 nan 0.000 0.485 45 I N 5.738 126.149 120.570 -0.266 0.000 2.371 45 I HA 0.101 4.259 4.170 -0.021 0.000 0.290 45 I C 0.564 176.475 176.117 -0.343 0.000 1.028 45 I CA -0.097 61.043 61.300 -0.267 0.000 1.345 45 I CB 0.491 38.436 38.000 -0.093 0.000 1.407 45 I HN 0.632 nan 8.210 nan 0.000 0.501 46 H N 3.690 122.714 119.070 -0.077 0.000 2.567 46 H HA 0.329 4.874 4.556 -0.018 0.000 0.345 46 H C 0.008 175.321 175.328 -0.025 0.000 1.169 46 H CA -0.686 55.345 56.048 -0.029 0.000 1.227 46 H CB 1.617 31.356 29.762 -0.039 0.000 1.607 46 H HN 0.430 nan 8.280 nan 0.000 0.534 47 S N 1.929 117.706 115.700 0.129 0.000 2.544 47 S HA -0.072 4.386 4.470 -0.021 0.000 0.290 47 S C 0.635 175.252 174.600 0.028 0.000 1.276 47 S CA 0.057 58.300 58.200 0.071 0.000 1.075 47 S CB 0.062 63.324 63.200 0.104 0.000 0.849 47 S HN 0.597 nan 8.310 nan 0.000 0.494 48 Q N -0.968 118.769 119.800 -0.104 0.000 2.480 48 Q HA -0.251 4.076 4.340 -0.021 0.000 0.265 48 Q C -0.085 175.910 176.000 -0.008 0.000 1.072 48 Q CA 0.761 56.502 55.803 -0.103 0.000 1.018 48 Q CB -1.513 27.234 28.738 0.014 0.000 1.433 48 Q HN 0.857 nan 8.270 nan 0.000 0.513 49 E N 0.868 121.083 120.200 0.024 0.000 2.465 49 E HA -0.064 4.274 4.350 -0.021 0.000 0.260 49 E C 0.259 176.932 176.600 0.123 0.000 0.980 49 E CA 0.670 57.088 56.400 0.029 0.000 0.927 49 E CB 0.310 29.952 29.700 -0.097 0.000 0.934 49 E HN 0.176 nan 8.360 nan 0.000 0.459 50 Q N 2.275 122.123 119.800 0.079 0.000 2.439 50 Q HA -0.309 4.019 4.340 -0.021 0.000 0.247 50 Q C 0.827 176.884 176.000 0.096 0.000 0.899 50 Q CA 0.520 56.387 55.803 0.107 0.000 1.201 50 Q CB -1.924 26.921 28.738 0.178 0.000 1.608 50 Q HN 1.097 nan 8.270 nan 0.000 0.563 51 G N -0.386 108.455 108.800 0.069 0.000 2.166 51 G HA2 -0.381 3.566 3.960 -0.021 0.000 0.260 51 G HA3 -0.381 3.566 3.960 -0.021 0.000 0.260 51 G C 0.620 175.557 174.900 0.061 0.000 0.986 51 G CA 0.958 46.093 45.100 0.058 0.000 0.683 51 G HN 0.478 nan 8.290 nan 0.000 0.527 52 R N -1.941 118.585 120.500 0.043 0.000 2.573 52 R HA 0.298 4.626 4.340 -0.021 0.000 0.224 52 R C 0.153 176.329 176.300 -0.206 0.000 0.904 52 R CA -0.235 55.851 56.100 -0.023 0.000 0.995 52 R CB 0.502 30.764 30.300 -0.064 0.000 1.430 52 R HN 0.270 nan 8.270 nan 0.000 0.631 53 F N 1.602 121.373 119.950 -0.299 0.000 2.384 53 F HA 0.341 4.855 4.527 -0.021 0.000 0.338 53 F C 0.723 176.104 175.800 -0.698 0.000 1.103 53 F CA -0.026 57.784 58.000 -0.317 0.000 1.157 53 F CB 0.836 39.737 39.000 -0.166 0.000 1.167 53 F HN -0.120 nan 8.300 nan 0.000 0.529 54 H N 3.456 122.578 119.070 0.086 0.000 2.930 54 H HA 0.541 5.085 4.556 -0.020 0.000 0.371 54 H C -1.066 174.262 175.328 -0.001 0.000 1.169 54 H CA -0.718 55.357 56.048 0.046 0.000 1.157 54 H CB 2.513 32.278 29.762 0.005 0.000 1.789 54 H HN 0.427 nan 8.280 nan 0.000 0.547 55 I N 2.234 122.876 120.570 0.120 0.000 2.439 55 I HA 0.132 4.290 4.170 -0.021 0.000 0.285 55 I C -0.441 175.750 176.117 0.123 0.000 1.021 55 I CA -0.522 60.827 61.300 0.080 0.000 1.091 55 I CB 1.956 40.019 38.000 0.106 0.000 1.242 55 I HN 0.287 nan 8.210 nan 0.000 0.439 56 E N 5.677 125.947 120.200 0.116 0.000 2.155 56 E HA 0.416 4.754 4.350 -0.021 0.000 0.264 56 E C -1.191 175.499 176.600 0.149 0.000 0.886 56 E CA -0.653 55.815 56.400 0.113 0.000 0.752 56 E CB 1.895 31.640 29.700 0.075 0.000 1.133 56 E HN 0.417 nan 8.360 nan 0.000 0.414 57 N N 1.312 120.107 118.700 0.159 0.000 2.314 57 N HA 0.398 5.126 4.740 -0.021 0.000 0.304 57 N C 0.013 175.619 175.510 0.159 0.000 1.073 57 N CA -0.321 52.852 53.050 0.206 0.000 0.822 57 N CB 2.011 40.633 38.487 0.224 0.000 1.280 57 N HN 0.456 nan 8.380 nan 0.000 0.489 58 T N -2.773 111.878 114.554 0.161 0.000 2.762 58 T HA 0.349 4.687 4.350 -0.021 0.000 0.272 58 T C 0.364 175.136 174.700 0.120 0.000 0.982 58 T CA -0.406 61.751 62.100 0.096 0.000 1.013 58 T CB 0.855 69.740 68.868 0.029 0.000 1.309 58 T HN 0.072 nan 8.240 nan 0.000 0.572 59 D N 0.728 121.156 120.400 0.047 0.000 2.350 59 D HA 0.079 4.707 4.640 -0.021 0.000 0.216 59 D C 0.729 176.941 176.300 -0.147 0.000 0.968 59 D CA 1.232 55.265 54.000 0.056 0.000 0.894 59 D CB -0.034 40.782 40.800 0.026 0.000 0.909 59 D HN 0.787 nan 8.370 nan 0.000 0.520 60 D N -1.561 118.580 120.400 -0.431 0.000 2.563 60 D HA 0.128 4.756 4.640 -0.021 0.000 0.256 60 D C -0.300 175.412 176.300 -0.979 0.000 1.400 60 D CA -0.428 53.005 54.000 -0.946 0.000 0.800 60 D CB -0.162 40.381 40.800 -0.427 0.000 1.145 60 D HN -0.033 nan 8.370 nan 0.000 0.501 61 L N 0.237 121.124 121.223 -0.561 0.000 2.482 61 L HA 0.675 5.003 4.340 -0.021 0.000 0.263 61 L C -1.413 175.596 176.870 0.231 0.000 0.957 61 L CA -0.157 54.605 54.840 -0.130 0.000 0.836 61 L CB 2.524 44.550 42.059 -0.054 0.000 1.324 61 L HN -0.007 nan 8.230 nan 0.000 0.406 62 T N 2.363 117.153 114.554 0.394 0.000 2.824 62 T HA 0.778 5.115 4.350 -0.021 0.000 0.282 62 T C -0.978 173.948 174.700 0.377 0.000 0.993 62 T CA -0.145 62.222 62.100 0.445 0.000 0.967 62 T CB 0.880 70.082 68.868 0.556 0.000 0.960 62 T HN 0.679 nan 8.240 nan 0.000 0.441 63 T N 5.329 120.039 114.554 0.260 0.000 2.840 63 T HA 0.520 4.858 4.350 -0.021 0.000 0.287 63 T C -0.991 173.690 174.700 -0.031 0.000 0.991 63 T CA -0.554 61.616 62.100 0.117 0.000 0.964 63 T CB 1.139 70.047 68.868 0.067 0.000 0.954 63 T HN 0.552 nan 8.240 nan 0.000 0.438 64 L N 5.127 126.197 121.223 -0.255 0.000 2.282 64 L HA 0.702 5.030 4.340 -0.021 0.000 0.288 64 L C -1.226 175.475 176.870 -0.280 0.000 1.033 64 L CA -0.382 54.167 54.840 -0.484 0.000 0.807 64 L CB 0.400 41.793 42.059 -1.109 0.000 1.209 64 L HN 0.625 nan 8.230 nan 0.000 0.423 65 I N 6.568 127.036 120.570 -0.170 0.000 2.418 65 I HA 0.400 4.557 4.170 -0.021 0.000 0.287 65 I C -0.749 175.265 176.117 -0.171 0.000 1.008 65 I CA -0.405 60.824 61.300 -0.119 0.000 1.104 65 I CB 1.661 39.646 38.000 -0.024 0.000 1.264 65 I HN 0.483 nan 8.210 nan 0.000 0.438 66 I N 6.476 126.875 120.570 -0.284 0.000 2.354 66 I HA 0.400 4.558 4.170 -0.021 0.000 0.286 66 I C -0.090 175.852 176.117 -0.291 0.000 1.007 66 I CA -0.411 60.597 61.300 -0.487 0.000 1.167 66 I CB 1.197 38.800 38.000 -0.662 0.000 1.320 66 I HN 0.448 nan 8.210 nan 0.000 0.458 67 M N 4.239 123.713 119.600 -0.211 0.000 2.288 67 M HA 0.180 4.648 4.480 -0.021 0.000 0.334 67 M C 0.395 176.619 176.300 -0.127 0.000 1.150 67 M CA -0.071 55.162 55.300 -0.112 0.000 1.118 67 M CB 0.368 32.958 32.600 -0.016 0.000 1.501 67 M HN 0.552 nan 8.290 nan 0.000 0.462 68 D N 1.429 121.780 120.400 -0.082 0.000 2.697 68 D HA -0.134 4.494 4.640 -0.021 0.000 0.235 68 D C -1.090 175.166 176.300 -0.074 0.000 1.167 68 D CA 0.183 54.148 54.000 -0.059 0.000 0.656 68 D CB -0.614 40.166 40.800 -0.033 0.000 1.025 68 D HN 0.327 nan 8.370 nan 0.000 0.419 69 V N 1.789 121.647 119.914 -0.093 0.000 2.694 69 V HA -0.013 4.095 4.120 -0.021 0.000 0.306 69 V C 1.020 177.090 176.094 -0.039 0.000 1.054 69 V CA 0.518 62.759 62.300 -0.098 0.000 1.161 69 V CB 1.174 32.939 31.823 -0.096 0.000 0.916 69 V HN 0.275 nan 8.190 nan 0.000 0.490 70 Q N 3.136 122.928 119.800 -0.013 0.000 2.351 70 Q HA 0.339 4.666 4.340 -0.021 0.000 0.273 70 Q C 0.861 176.887 176.000 0.043 0.000 1.077 70 Q CA -0.829 54.987 55.803 0.022 0.000 0.843 70 Q CB 1.733 30.496 28.738 0.042 0.000 1.367 70 Q HN 0.624 nan 8.270 nan 0.000 0.449 71 K N 1.206 121.631 120.400 0.041 0.000 2.113 71 K HA -0.211 4.097 4.320 -0.021 0.000 0.208 71 K C 1.691 178.329 176.600 0.064 0.000 1.047 71 K CA 1.853 58.168 56.287 0.048 0.000 0.928 71 K CB 0.290 32.813 32.500 0.039 0.000 0.716 71 K HN 0.539 nan 8.250 nan 0.000 0.446 72 Q N -0.042 119.800 119.800 0.070 0.000 2.437 72 Q HA -0.161 4.167 4.340 -0.021 0.000 0.210 72 Q C 0.279 176.353 176.000 0.124 0.000 0.972 72 Q CA 1.290 57.140 55.803 0.079 0.000 0.903 72 Q CB 0.079 28.858 28.738 0.068 0.000 0.967 72 Q HN 0.333 nan 8.270 nan 0.000 0.486 73 D N 1.643 122.144 120.400 0.168 0.000 2.348 73 D HA 0.048 4.676 4.640 -0.021 0.000 0.216 73 D C 0.761 177.238 176.300 0.295 0.000 0.970 73 D CA 0.839 55.013 54.000 0.290 0.000 0.889 73 D CB -0.286 40.656 40.800 0.236 0.000 0.912 73 D HN 0.399 nan 8.370 nan 0.000 0.524 74 G N -0.497 108.409 108.800 0.175 0.000 2.554 74 G HA2 0.447 4.395 3.960 -0.021 0.000 0.238 74 G HA3 0.447 4.395 3.960 -0.021 0.000 0.238 74 G C 0.518 175.512 174.900 0.156 0.000 1.259 74 G CA 0.400 45.592 45.100 0.153 0.000 0.843 74 G HN 0.370 nan 8.290 nan 0.000 0.582 75 G N -0.617 108.274 108.800 0.152 0.000 2.362 75 G HA2 0.376 4.324 3.960 -0.021 0.000 0.288 75 G HA3 0.376 4.324 3.960 -0.021 0.000 0.288 75 G C -1.526 173.444 174.900 0.117 0.000 1.305 75 G CA -0.679 44.453 45.100 0.055 0.000 0.910 75 G HN 1.171 nan 8.290 nan 0.000 0.518 76 L N 1.154 122.396 121.223 0.032 0.000 2.295 76 L HA 0.683 5.011 4.340 -0.021 0.000 0.288 76 L C -0.764 176.148 176.870 0.070 0.000 1.079 76 L CA -0.787 54.099 54.840 0.077 0.000 0.830 76 L CB -0.337 41.739 42.059 0.028 0.000 1.200 76 L HN 0.446 nan 8.230 nan 0.000 0.438 77 Y N 2.781 123.125 120.300 0.073 0.000 2.299 77 Y HA 0.485 5.021 4.550 -0.023 0.000 0.326 77 Y C 0.786 176.766 175.900 0.133 0.000 1.164 77 Y CA -0.424 57.764 58.100 0.147 0.000 1.234 77 Y CB 1.382 39.998 38.460 0.260 0.000 1.219 77 Y HN 0.472 nan 8.280 nan 0.000 0.497 78 T N 4.706 119.386 114.554 0.210 0.000 2.807 78 T HA 0.424 4.762 4.350 -0.021 0.000 0.279 78 T C -1.295 173.361 174.700 -0.074 0.000 0.993 78 T CA -0.604 61.529 62.100 0.055 0.000 0.970 78 T CB 0.968 69.827 68.868 -0.016 0.000 0.950 78 T HN 0.353 nan 8.240 nan 0.000 0.441 79 L N 4.201 125.219 121.223 -0.342 0.000 2.272 79 L HA 0.716 5.043 4.340 -0.021 0.000 0.289 79 L C -0.051 176.569 176.870 -0.417 0.000 1.032 79 L CA -0.114 54.283 54.840 -0.739 0.000 0.810 79 L CB 0.920 42.315 42.059 -1.106 0.000 1.205 79 L HN 0.718 nan 8.230 nan 0.000 0.422 80 S N 5.354 120.833 115.700 -0.368 0.000 2.536 80 S HA 0.852 5.310 4.470 -0.021 0.000 0.298 80 S C -0.822 173.612 174.600 -0.276 0.000 1.083 80 S CA -0.888 57.160 58.200 -0.254 0.000 0.995 80 S CB 1.514 64.612 63.200 -0.170 0.000 1.058 80 S HN 0.600 nan 8.310 nan 0.000 0.488 81 L N 1.467 122.552 121.223 -0.229 0.000 2.386 81 L HA 0.844 5.172 4.340 -0.021 0.000 0.271 81 L C 0.202 176.982 176.870 -0.150 0.000 0.993 81 L CA -0.746 53.949 54.840 -0.242 0.000 0.819 81 L CB 2.368 44.265 42.059 -0.270 0.000 1.294 81 L HN 1.004 nan 8.230 nan 0.000 0.414 82 G N 1.259 109.980 108.800 -0.131 0.000 2.638 82 G HA2 0.630 4.578 3.960 -0.021 0.000 0.302 82 G HA3 0.630 4.578 3.960 -0.021 0.000 0.302 82 G C -1.542 173.325 174.900 -0.055 0.000 1.365 82 G CA -0.360 44.693 45.100 -0.079 0.000 0.987 82 G HN 0.639 nan 8.290 nan 0.000 0.495 83 N N -0.952 117.736 118.700 -0.020 0.000 3.278 83 N HA 0.238 4.966 4.740 -0.021 0.000 0.307 83 N C 0.687 176.167 175.510 -0.049 0.000 1.551 83 N CA -0.828 52.222 53.050 0.000 0.000 0.794 83 N CB 1.084 39.618 38.487 0.078 0.000 1.770 83 N HN 0.442 nan 8.380 nan 0.000 0.612 84 E N -1.197 118.927 120.200 -0.126 0.000 2.331 84 E HA -0.073 4.265 4.350 -0.021 0.000 0.199 84 E C -0.047 176.191 176.600 -0.603 0.000 1.008 84 E CA 1.162 57.315 56.400 -0.413 0.000 0.843 84 E CB -0.148 29.188 29.700 -0.606 0.000 0.761 84 E HN 0.539 nan 8.360 nan 0.000 0.507 85 F N -1.158 118.786 119.950 -0.010 0.000 2.682 85 F HA 0.389 4.902 4.527 -0.024 0.000 0.308 85 F C 0.886 176.679 175.800 -0.012 0.000 1.093 85 F CA 0.316 58.311 58.000 -0.008 0.000 1.244 85 F CB 1.679 40.677 39.000 -0.003 0.000 1.052 85 F HN 0.072 nan 8.300 nan 0.000 0.573 86 G N -0.226 108.630 108.800 0.093 0.000 2.351 86 G HA2 0.394 4.342 3.960 -0.021 0.000 0.279 86 G HA3 0.394 4.342 3.960 -0.021 0.000 0.279 86 G C -1.433 173.475 174.900 0.012 0.000 1.297 86 G CA -0.262 44.866 45.100 0.046 0.000 0.886 86 G HN 0.304 nan 8.290 nan 0.000 0.493 87 S N -0.832 114.866 115.700 -0.003 0.000 2.607 87 S HA 0.813 5.271 4.470 -0.021 0.000 0.273 87 S C -1.857 172.724 174.600 -0.033 0.000 1.148 87 S CA -0.267 57.915 58.200 -0.031 0.000 0.833 87 S CB 2.869 66.043 63.200 -0.043 0.000 1.130 87 S HN 1.118 nan 8.310 nan 0.000 0.470 88 D N -0.418 119.947 120.400 -0.058 0.000 2.602 88 D HA 0.742 5.370 4.640 -0.021 0.000 0.236 88 D C -1.438 174.809 176.300 -0.088 0.000 1.209 88 D CA 0.044 54.010 54.000 -0.058 0.000 0.831 88 D CB 2.412 43.185 40.800 -0.045 0.000 1.478 88 D HN 0.955 nan 8.370 nan 0.000 0.438 89 S N 0.341 115.995 115.700 -0.077 0.000 2.537 89 S HA 0.953 5.411 4.470 -0.021 0.000 0.270 89 S C -1.383 173.173 174.600 -0.074 0.000 1.142 89 S CA -0.607 57.535 58.200 -0.097 0.000 0.870 89 S CB 1.530 64.679 63.200 -0.084 0.000 1.112 89 S HN 0.853 nan 8.310 nan 0.000 0.466 90 A N 1.271 124.037 122.820 -0.089 0.000 2.606 90 A HA 0.947 5.255 4.320 -0.021 0.000 0.293 90 A C -0.308 177.256 177.584 -0.034 0.000 1.082 90 A CA -0.449 51.559 52.037 -0.048 0.000 0.685 90 A CB 1.367 20.343 19.000 -0.041 0.000 1.284 90 A HN 1.835 nan 8.150 nan 0.000 0.408 91 T N -1.825 112.739 114.554 0.016 0.000 2.887 91 T HA 0.717 5.055 4.350 -0.021 0.000 0.288 91 T C -1.029 173.732 174.700 0.102 0.000 1.021 91 T CA -0.742 61.397 62.100 0.064 0.000 1.000 91 T CB 1.447 70.349 68.868 0.057 0.000 1.034 91 T HN 1.849 nan 8.240 nan 0.000 0.467 92 V N 2.286 122.299 119.914 0.166 0.000 2.577 92 V HA 0.588 4.696 4.120 -0.021 0.000 0.303 92 V C -1.138 175.044 176.094 0.147 0.000 1.042 92 V CA -0.907 61.485 62.300 0.153 0.000 0.872 92 V CB 1.752 33.680 31.823 0.176 0.000 0.998 92 V HN 1.030 nan 8.190 nan 0.000 0.423 93 N N 6.349 125.093 118.700 0.074 0.000 2.420 93 N HA 0.421 5.149 4.740 -0.021 0.000 0.249 93 N C -0.713 174.684 175.510 -0.188 0.000 1.033 93 N CA -0.146 52.881 53.050 -0.039 0.000 0.944 93 N CB 0.594 39.048 38.487 -0.054 0.000 1.113 93 N HN 0.686 nan 8.380 nan 0.000 0.502 94 I N 4.122 124.608 120.570 -0.140 0.000 2.315 94 I HA 0.164 4.321 4.170 -0.021 0.000 0.291 94 I C -0.011 175.987 176.117 -0.199 0.000 1.006 94 I CA -0.599 60.624 61.300 -0.128 0.000 1.265 94 I CB 0.614 38.542 38.000 -0.121 0.000 1.387 94 I HN 0.336 nan 8.210 nan 0.000 0.475 95 H N 6.991 126.088 119.070 0.046 0.000 2.481 95 H HA 0.433 4.977 4.556 -0.019 0.000 0.333 95 H C -0.471 174.873 175.328 0.026 0.000 1.066 95 H CA -0.688 55.385 56.048 0.042 0.000 1.209 95 H CB 2.224 32.005 29.762 0.031 0.000 1.445 95 H HN 0.286 nan 8.280 nan 0.000 0.488 96 I N 3.836 124.485 120.570 0.133 0.000 2.321 96 I HA 0.232 4.389 4.170 -0.021 0.000 0.291 96 I C 0.708 176.868 176.117 0.073 0.000 0.998 96 I CA -0.497 60.850 61.300 0.078 0.000 1.227 96 I CB 0.819 38.853 38.000 0.058 0.000 1.368 96 I HN 0.375 nan 8.210 nan 0.000 0.466 97 R N 3.321 123.851 120.500 0.051 0.000 2.254 97 R HA 0.233 4.560 4.340 -0.021 0.000 0.318 97 R C 0.388 176.702 176.300 0.024 0.000 1.031 97 R CA -0.326 55.794 56.100 0.034 0.000 0.905 97 R CB 1.060 31.372 30.300 0.020 0.000 1.050 97 R HN 0.499 nan 8.270 nan 0.000 0.456 98 S N 4.387 120.101 115.700 0.023 0.000 3.983 98 S HA 0.269 4.726 4.470 -0.021 0.000 0.194 98 S C -0.199 174.408 174.600 0.011 0.000 1.464 98 S CA -0.345 57.864 58.200 0.016 0.000 1.021 98 S CB -0.923 62.288 63.200 0.018 0.000 1.424 98 S HN 0.546 nan 8.310 nan 0.000 0.473 99 I N 0.000 120.575 120.570 0.008 0.000 2.984 99 I HA 0.000 4.158 4.170 -0.021 0.000 0.288 99 I CA 0.000 61.303 61.300 0.004 0.000 1.566 99 I CB 0.000 38.002 38.000 0.003 0.000 1.214 99 I HN 0.000 nan 8.210 nan 0.000 0.494