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 2wh2_1_S DATA FIRST_RESID 11 DATA SEQUENCE KFRVRNRIKR TGRLRLSVFR SLKHIYAQII DDEKGVTLVS ASSLALKLKG DATA SEQUENCE NKTEVARQVG RALAEKALAL GIKQVAFDRG PYKYHGRVKA LAEGAREGG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.754 176.600 0.257 0.000 0.988 11 K CA 0.000 56.385 56.287 0.164 0.000 0.838 11 K CB 0.000 32.585 32.500 0.141 0.000 1.064 12 F N 0.628 120.581 119.950 0.005 0.000 2.313 12 F HA 0.558 5.085 4.527 -0.000 0.000 0.369 12 F C 0.759 176.559 175.800 0.001 0.000 1.109 12 F CA -1.578 56.429 58.000 0.011 0.000 1.132 12 F CB 0.821 39.834 39.000 0.022 0.000 1.291 12 F HN 0.476 nan 8.300 nan 0.000 0.496 13 R N 2.089 122.626 120.500 0.061 0.000 2.073 13 R HA 0.018 4.358 4.340 0.000 0.000 0.234 13 R C 1.077 177.297 176.300 -0.133 0.000 1.134 13 R CA 1.639 57.712 56.100 -0.044 0.000 0.952 13 R CB -0.492 29.806 30.300 -0.004 0.000 0.850 13 R HN 0.675 nan 8.270 nan 0.000 0.433 14 V N -1.934 117.924 119.914 -0.093 0.000 0.688 14 V HA -0.443 3.677 4.120 0.000 0.000 0.092 14 V C -0.276 175.752 176.094 -0.111 0.000 0.820 14 V CA 1.509 63.730 62.300 -0.131 0.000 3.106 14 V CB -0.712 30.948 31.823 -0.273 0.000 0.214 14 V HN 0.554 nan 8.190 nan 0.000 0.138 15 R N -0.077 120.336 120.500 -0.146 0.000 3.333 15 R HA -0.212 4.128 4.340 0.000 0.000 0.256 15 R C 0.396 176.628 176.300 -0.113 0.000 1.010 15 R CA 1.179 57.207 56.100 -0.120 0.000 0.680 15 R CB -2.795 27.453 30.300 -0.087 0.000 1.102 15 R HN 0.916 nan 8.270 nan 0.000 0.440 16 N N 0.319 118.919 118.700 -0.166 0.000 2.290 16 N HA -0.049 4.691 4.740 0.000 0.000 0.179 16 N C 1.158 176.561 175.510 -0.177 0.000 1.016 16 N CA 1.152 54.088 53.050 -0.190 0.000 0.871 16 N CB 0.074 38.319 38.487 -0.402 0.000 0.987 16 N HN 0.591 nan 8.380 nan 0.000 0.431 17 R N 0.670 121.052 120.500 -0.196 0.000 3.066 17 R HA 0.152 4.492 4.340 0.000 0.000 0.220 17 R C 0.462 176.694 176.300 -0.113 0.000 1.122 17 R CA -0.439 55.567 56.100 -0.157 0.000 1.083 17 R CB -0.131 30.070 30.300 -0.165 0.000 0.947 17 R HN -0.145 nan 8.270 nan 0.000 0.495 18 I N -1.329 119.185 120.570 -0.094 0.000 3.700 18 I HA -0.345 3.825 4.170 0.000 0.000 0.172 18 I C 1.160 177.242 176.117 -0.059 0.000 0.369 18 I CA 1.907 63.163 61.300 -0.073 0.000 1.256 18 I CB -0.821 37.135 38.000 -0.075 0.000 1.088 18 I HN 0.951 nan 8.210 nan 0.000 0.249 19 K N 0.467 120.829 120.400 -0.065 0.000 2.374 19 K HA 0.126 4.446 4.320 0.000 0.000 0.202 19 K C 0.527 177.099 176.600 -0.046 0.000 1.040 19 K CA -0.311 55.946 56.287 -0.050 0.000 1.085 19 K CB 0.458 32.928 32.500 -0.050 0.000 0.873 19 K HN 0.006 nan 8.250 nan 0.000 0.539 20 R N 1.504 121.971 120.500 -0.055 0.000 2.351 20 R HA 0.080 4.420 4.340 0.000 0.000 0.321 20 R C -0.477 175.803 176.300 -0.033 0.000 1.182 20 R CA 0.281 56.353 56.100 -0.047 0.000 1.011 20 R CB 0.404 30.669 30.300 -0.059 0.000 1.048 20 R HN 0.032 nan 8.270 nan 0.000 0.490 21 T N -0.543 113.997 114.554 -0.023 0.000 3.393 21 T HA 0.161 4.511 4.350 0.000 0.000 0.298 21 T C 1.027 175.720 174.700 -0.010 0.000 1.004 21 T CA -0.175 61.915 62.100 -0.017 0.000 0.956 21 T CB 1.089 69.947 68.868 -0.016 0.000 1.182 21 T HN 0.576 nan 8.240 nan 0.000 0.497 22 G N 1.583 110.379 108.800 -0.008 0.000 3.651 22 G HA2 0.338 4.298 3.960 0.000 0.000 0.279 22 G HA3 0.338 4.298 3.960 0.000 0.000 0.279 22 G C 0.208 175.110 174.900 0.002 0.000 1.024 22 G CA -0.662 44.438 45.100 -0.000 0.000 0.813 22 G HN 0.344 nan 8.290 nan 0.000 0.518 23 R N -0.957 119.541 120.500 -0.002 0.000 1.881 23 R HA -0.163 4.177 4.340 0.000 0.000 0.445 23 R C -0.403 175.901 176.300 0.006 0.000 1.342 23 R CA 0.211 56.311 56.100 -0.001 0.000 1.456 23 R CB -0.570 29.730 30.300 0.001 0.000 3.510 23 R HN 0.359 nan 8.270 nan 0.000 0.462 24 L N -0.228 120.998 121.223 0.006 0.000 3.000 24 L HA -0.191 4.149 4.340 0.000 0.000 0.682 24 L C 0.335 177.216 176.870 0.019 0.000 1.047 24 L CA 1.195 56.043 54.840 0.014 0.000 1.334 24 L CB -0.930 41.142 42.059 0.022 0.000 1.859 24 L HN 0.692 nan 8.230 nan 0.000 0.890 25 R N 2.801 123.306 120.500 0.007 0.000 2.265 25 R HA 0.444 4.784 4.340 0.000 0.000 0.314 25 R C 0.472 176.782 176.300 0.018 0.000 1.053 25 R CA -0.531 55.568 56.100 -0.002 0.000 0.931 25 R CB 0.936 31.216 30.300 -0.033 0.000 1.024 25 R HN 0.485 nan 8.270 nan 0.000 0.457 26 L N 3.888 125.134 121.223 0.038 0.000 2.556 26 L HA 0.227 4.567 4.340 0.000 0.000 0.245 26 L C -0.393 176.471 176.870 -0.010 0.000 1.174 26 L CA -0.029 54.864 54.840 0.088 0.000 1.117 26 L CB 0.814 43.010 42.059 0.229 0.000 1.409 26 L HN 0.570 nan 8.230 nan 0.000 0.411 27 S N 1.569 117.249 115.700 -0.035 0.000 2.564 27 S HA 0.446 4.916 4.470 0.000 0.000 0.278 27 S C -0.222 174.372 174.600 -0.010 0.000 1.333 27 S CA -0.353 57.793 58.200 -0.089 0.000 1.048 27 S CB 1.089 64.251 63.200 -0.063 0.000 0.900 27 S HN 0.362 nan 8.310 nan 0.000 0.505 28 V N 5.394 125.288 119.914 -0.034 0.000 2.769 28 V HA 0.607 4.727 4.120 0.000 0.000 0.312 28 V C -0.691 175.532 176.094 0.216 0.000 1.061 28 V CA -0.822 61.550 62.300 0.120 0.000 0.931 28 V CB 1.745 33.653 31.823 0.141 0.000 1.010 28 V HN 0.869 nan 8.190 nan 0.000 0.433 29 F N 4.720 124.717 119.950 0.078 0.000 2.557 29 F HA 0.667 5.194 4.527 0.000 0.000 0.316 29 F C -0.386 175.468 175.800 0.090 0.000 1.141 29 F CA -0.799 57.216 58.000 0.025 0.000 0.922 29 F CB 1.260 40.197 39.000 -0.105 0.000 1.194 29 F HN 0.446 nan 8.300 nan 0.000 0.443 30 R N 5.163 125.702 120.500 0.066 0.000 2.480 30 R HA 0.447 4.787 4.340 0.000 0.000 0.306 30 R C -1.491 174.602 176.300 -0.345 0.000 0.958 30 R CA -0.189 55.815 56.100 -0.160 0.000 0.861 30 R CB 2.057 32.389 30.300 0.054 0.000 1.171 30 R HN 0.768 nan 8.270 nan 0.000 0.445 31 S N 2.978 118.435 115.700 -0.405 0.000 2.718 31 S HA 0.305 4.775 4.470 0.000 0.000 0.300 31 S C 1.482 176.014 174.600 -0.113 0.000 1.117 31 S CA -0.784 57.240 58.200 -0.295 0.000 1.002 31 S CB 1.193 64.185 63.200 -0.347 0.000 1.092 31 S HN 0.677 nan 8.310 nan 0.000 0.542 32 L N 1.834 123.008 121.223 -0.081 0.000 2.131 32 L HA -0.035 4.304 4.340 0.000 0.000 0.210 32 L C 2.390 179.237 176.870 -0.038 0.000 1.092 32 L CA 0.972 55.786 54.840 -0.043 0.000 0.759 32 L CB -0.271 41.766 42.059 -0.036 0.000 0.903 32 L HN 0.573 nan 8.230 nan 0.000 0.435 33 K N -1.174 119.174 120.400 -0.086 0.000 2.121 33 K HA 0.152 4.472 4.320 0.000 0.000 0.203 33 K C 0.872 177.578 176.600 0.177 0.000 1.041 33 K CA 0.972 57.229 56.287 -0.050 0.000 0.969 33 K CB 0.106 32.414 32.500 -0.319 0.000 0.799 33 K HN 0.418 nan 8.250 nan 0.000 0.456 34 H N -1.673 117.399 119.070 0.003 0.000 3.779 34 H HA 0.566 5.122 4.556 0.000 0.000 0.320 34 H C -0.686 174.653 175.328 0.018 0.000 1.666 34 H CA -1.141 54.902 56.048 -0.007 0.000 1.439 34 H CB 2.178 31.910 29.762 -0.049 0.000 1.281 34 H HN -0.096 nan 8.280 nan 0.000 0.809 35 I N 0.632 121.327 120.570 0.209 0.000 2.735 35 I HA 0.178 4.348 4.170 0.000 0.000 0.287 35 I C -1.942 174.329 176.117 0.257 0.000 1.452 35 I CA -0.498 60.933 61.300 0.218 0.000 1.061 35 I CB 1.207 39.268 38.000 0.102 0.000 1.383 35 I HN 0.410 nan 8.210 nan 0.000 0.425 36 Y N 5.425 125.733 120.300 0.014 0.000 2.587 36 Y HA 0.898 5.448 4.550 0.000 0.000 0.337 36 Y C 0.112 176.086 175.900 0.124 0.000 1.065 36 Y CA -1.397 56.755 58.100 0.087 0.000 1.126 36 Y CB 1.992 40.541 38.460 0.147 0.000 1.279 36 Y HN 0.587 nan 8.280 nan 0.000 0.489 37 A N 1.489 124.472 122.820 0.271 0.000 2.427 37 A HA 0.729 5.049 4.320 0.000 0.000 0.298 37 A C -1.408 176.271 177.584 0.158 0.000 1.036 37 A CA -0.762 51.395 52.037 0.200 0.000 0.701 37 A CB 1.369 20.471 19.000 0.171 0.000 1.250 37 A HN 0.744 nan 8.150 nan 0.000 0.412 38 Q N 1.789 121.666 119.800 0.127 0.000 2.323 38 Q HA 0.436 4.776 4.340 0.000 0.000 0.271 38 Q C -1.161 174.879 176.000 0.066 0.000 1.048 38 Q CA -0.809 55.048 55.803 0.091 0.000 0.792 38 Q CB 2.485 31.270 28.738 0.077 0.000 1.280 38 Q HN 0.630 nan 8.270 nan 0.000 0.441 39 I N 4.610 125.215 120.570 0.059 0.000 2.287 39 I HA 0.328 4.498 4.170 0.000 0.000 0.290 39 I C -0.184 175.951 176.117 0.031 0.000 1.069 39 I CA -0.179 61.150 61.300 0.048 0.000 1.237 39 I CB 0.104 38.135 38.000 0.050 0.000 1.418 39 I HN 0.527 nan 8.210 nan 0.000 0.481 40 I N 4.898 125.479 120.570 0.018 0.000 2.412 40 I HA 0.228 4.398 4.170 0.000 0.000 0.296 40 I C 0.058 176.176 176.117 0.002 0.000 0.987 40 I CA -0.642 60.661 61.300 0.006 0.000 1.180 40 I CB 1.814 39.810 38.000 -0.007 0.000 1.340 40 I HN 0.406 nan 8.210 nan 0.000 0.455 41 D N 4.986 125.387 120.400 0.002 0.000 2.485 41 D HA 0.248 4.888 4.640 0.000 0.000 0.229 41 D C -0.247 176.049 176.300 -0.007 0.000 1.101 41 D CA -0.357 53.642 54.000 -0.001 0.000 0.906 41 D CB 0.507 41.308 40.800 0.003 0.000 1.019 41 D HN 0.371 nan 8.370 nan 0.000 0.516 42 D N 1.334 121.727 120.400 -0.013 0.000 2.223 42 D HA 0.059 4.699 4.640 0.000 0.000 0.250 42 D C 0.819 177.111 176.300 -0.014 0.000 1.287 42 D CA -0.064 53.925 54.000 -0.018 0.000 0.977 42 D CB 0.283 41.068 40.800 -0.025 0.000 1.177 42 D HN 0.316 nan 8.370 nan 0.000 0.536 43 E N -1.262 118.929 120.200 -0.015 0.000 3.547 43 E HA -0.285 4.065 4.350 0.000 0.000 0.300 43 E C 0.477 177.071 176.600 -0.010 0.000 0.857 43 E CA 1.277 57.670 56.400 -0.012 0.000 1.039 43 E CB -0.514 29.180 29.700 -0.010 0.000 1.524 43 E HN 0.523 nan 8.360 nan 0.000 0.457 44 K N -1.815 118.579 120.400 -0.010 0.000 2.563 44 K HA 0.112 4.432 4.320 0.000 0.000 0.189 44 K C 0.460 177.055 176.600 -0.008 0.000 1.803 44 K CA 0.546 56.828 56.287 -0.007 0.000 1.139 44 K CB 0.891 33.388 32.500 -0.004 0.000 1.648 44 K HN 0.123 nan 8.250 nan 0.000 0.583 45 G N 2.378 111.171 108.800 -0.011 0.000 2.367 45 G HA2 -0.195 3.765 3.960 0.000 0.000 0.295 45 G HA3 -0.195 3.765 3.960 0.000 0.000 0.295 45 G C -0.552 174.343 174.900 -0.008 0.000 1.019 45 G CA 0.569 45.661 45.100 -0.013 0.000 1.224 45 G HN 0.087 nan 8.290 nan 0.000 0.510 46 V N -0.141 119.770 119.914 -0.005 0.000 3.077 46 V HA 0.641 4.761 4.120 0.000 0.000 0.299 46 V C 0.127 176.224 176.094 0.005 0.000 1.276 46 V CA -0.619 61.681 62.300 0.001 0.000 0.993 46 V CB 2.418 34.243 31.823 0.003 0.000 1.076 46 V HN 0.509 nan 8.190 nan 0.000 0.434 47 T N 4.506 119.067 114.554 0.011 0.000 2.743 47 T HA 0.424 4.774 4.350 0.000 0.000 0.292 47 T C 0.689 175.402 174.700 0.021 0.000 0.972 47 T CA -0.351 61.760 62.100 0.019 0.000 0.967 47 T CB 1.299 70.183 68.868 0.027 0.000 0.926 47 T HN 0.352 nan 8.240 nan 0.000 0.459 48 L N 3.821 125.057 121.223 0.022 0.000 2.049 48 L HA 0.189 4.529 4.340 0.000 0.000 0.203 48 L C 0.925 177.811 176.870 0.026 0.000 1.074 48 L CA 1.200 56.053 54.840 0.022 0.000 0.749 48 L CB -0.697 41.375 42.059 0.021 0.000 0.907 48 L HN 0.417 nan 8.230 nan 0.000 0.439 49 V N -1.655 118.279 119.914 0.033 0.000 3.126 49 V HA 0.809 4.929 4.120 0.000 0.000 0.314 49 V C -0.539 175.584 176.094 0.048 0.000 1.138 49 V CA -0.497 61.825 62.300 0.037 0.000 1.034 49 V CB 2.020 33.865 31.823 0.037 0.000 1.075 49 V HN 0.348 nan 8.190 nan 0.000 0.442 50 S N 0.249 115.979 115.700 0.050 0.000 2.543 50 S HA 0.829 5.299 4.470 0.000 0.000 0.274 50 S C -0.934 173.698 174.600 0.052 0.000 1.149 50 S CA -0.104 58.136 58.200 0.066 0.000 0.866 50 S CB 1.790 65.036 63.200 0.076 0.000 1.111 50 S HN 1.978 nan 8.310 nan 0.000 0.457 51 A N 1.940 124.794 122.820 0.057 0.000 3.007 51 A HA 0.686 5.006 4.320 0.000 0.000 0.314 51 A C 0.081 177.659 177.584 -0.009 0.000 1.153 51 A CA -0.361 51.688 52.037 0.021 0.000 0.780 51 A CB -0.008 19.005 19.000 0.022 0.000 1.258 51 A HN 1.674 nan 8.150 nan 0.000 0.460 52 S N 0.779 116.446 115.700 -0.055 0.000 2.562 52 S HA 0.388 4.858 4.470 0.000 0.000 0.281 52 S C 1.218 175.643 174.600 -0.291 0.000 1.333 52 S CA 0.387 58.444 58.200 -0.238 0.000 1.052 52 S CB 1.460 64.484 63.200 -0.293 0.000 0.884 52 S HN 1.027 nan 8.310 nan 0.000 0.506 53 S N 2.058 117.518 115.700 -0.399 0.000 2.317 53 S HA -0.050 4.420 4.470 0.000 0.000 0.182 53 S C 1.712 176.083 174.600 -0.382 0.000 1.327 53 S CA 0.471 58.483 58.200 -0.313 0.000 2.118 53 S CB -0.667 62.374 63.200 -0.265 0.000 0.645 53 S HN 0.670 nan 8.310 nan 0.000 0.358 54 L N 1.622 122.481 121.223 -0.608 0.000 2.351 54 L HA -0.047 4.293 4.340 0.000 0.000 0.220 54 L C 2.313 178.954 176.870 -0.381 0.000 1.127 54 L CA 1.526 55.977 54.840 -0.649 0.000 0.786 54 L CB -2.067 39.161 42.059 -1.384 0.000 0.914 54 L HN 0.591 nan 8.230 nan 0.000 0.443 55 A N -0.617 122.008 122.820 -0.326 0.000 2.265 55 A HA 0.123 4.443 4.320 0.000 0.000 0.213 55 A C 1.565 179.074 177.584 -0.126 0.000 1.255 55 A CA 0.328 52.269 52.037 -0.160 0.000 0.862 55 A CB -0.433 18.491 19.000 -0.127 0.000 0.852 55 A HN 0.471 nan 8.150 nan 0.000 0.484 56 L N -3.090 118.041 121.223 -0.152 0.000 3.631 56 L HA 0.347 4.687 4.340 0.000 0.000 0.346 56 L C 0.075 176.878 176.870 -0.112 0.000 1.329 56 L CA 0.057 54.833 54.840 -0.107 0.000 1.018 56 L CB -0.204 41.795 42.059 -0.100 0.000 1.412 56 L HN 0.293 nan 8.230 nan 0.000 0.618 57 K N 0.235 120.553 120.400 -0.136 0.000 1.789 57 K HA -0.253 4.067 4.320 0.000 0.000 0.500 57 K C -0.531 175.982 176.600 -0.144 0.000 1.852 57 K CA 1.070 57.282 56.287 -0.125 0.000 0.769 57 K CB -0.590 31.863 32.500 -0.079 0.000 1.303 57 K HN 0.490 nan 8.250 nan 0.000 0.656 58 L N 0.282 121.443 121.223 -0.104 0.000 1.714 58 L HA -0.117 4.223 4.340 0.000 0.000 0.484 58 L C -0.211 176.602 176.870 -0.094 0.000 1.002 58 L CA 2.185 56.969 54.840 -0.093 0.000 1.207 58 L CB -0.960 41.041 42.059 -0.097 0.000 1.513 58 L HN 0.803 nan 8.230 nan 0.000 0.810 59 K N 2.803 123.165 120.400 -0.064 0.000 2.784 59 K HA -0.116 4.204 4.320 0.000 0.000 0.153 59 K C 1.037 177.609 176.600 -0.048 0.000 1.254 59 K CA 1.569 57.827 56.287 -0.049 0.000 0.946 59 K CB -0.614 31.862 32.500 -0.040 0.000 0.571 59 K HN 0.955 nan 8.250 nan 0.000 1.003 60 G N -0.343 108.440 108.800 -0.028 0.000 2.848 60 G HA2 -0.067 3.893 3.960 0.000 0.000 0.213 60 G HA3 -0.067 3.893 3.960 0.000 0.000 0.213 60 G C 0.287 175.182 174.900 -0.008 0.000 1.101 60 G CA -0.015 45.078 45.100 -0.012 0.000 0.778 60 G HN 0.636 nan 8.290 nan 0.000 0.536 61 N N 0.558 119.248 118.700 -0.016 0.000 2.340 61 N HA 0.056 4.796 4.740 0.000 0.000 0.236 61 N C 0.893 176.394 175.510 -0.016 0.000 1.296 61 N CA 0.420 53.460 53.050 -0.016 0.000 0.896 61 N CB 1.466 39.940 38.487 -0.022 0.000 1.127 61 N HN 0.066 nan 8.380 nan 0.000 0.442 62 K N 0.521 120.911 120.400 -0.017 0.000 2.218 62 K HA 0.047 4.367 4.320 0.000 0.000 0.222 62 K C 1.861 178.443 176.600 -0.030 0.000 1.030 62 K CA 1.651 57.928 56.287 -0.016 0.000 0.946 62 K CB -1.098 31.393 32.500 -0.016 0.000 1.000 62 K HN 0.772 nan 8.250 nan 0.000 0.461 63 T N 0.147 114.674 114.554 -0.044 0.000 2.238 63 T HA -0.335 4.015 4.350 0.000 0.000 0.209 63 T C 1.713 176.383 174.700 -0.050 0.000 1.608 63 T CA 1.943 64.007 62.100 -0.060 0.000 1.140 63 T CB -1.252 67.573 68.868 -0.071 0.000 0.854 63 T HN 0.416 nan 8.240 nan 0.000 0.402 64 E N 1.271 121.444 120.200 -0.045 0.000 2.108 64 E HA -0.154 4.196 4.350 0.000 0.000 0.203 64 E C 2.129 178.707 176.600 -0.037 0.000 1.022 64 E CA 1.795 58.172 56.400 -0.039 0.000 0.823 64 E CB -1.098 28.581 29.700 -0.034 0.000 0.744 64 E HN 0.505 nan 8.360 nan 0.000 0.456 65 V N 0.461 120.353 119.914 -0.037 0.000 2.660 65 V HA -0.283 3.837 4.120 0.000 0.000 0.257 65 V C 2.229 178.299 176.094 -0.040 0.000 1.088 65 V CA 1.741 64.016 62.300 -0.042 0.000 1.106 65 V CB -0.964 30.831 31.823 -0.046 0.000 0.686 65 V HN 0.467 nan 8.190 nan 0.000 0.481 66 A N -0.201 122.601 122.820 -0.031 0.000 1.903 66 A HA -0.073 4.247 4.320 0.000 0.000 0.213 66 A C 2.370 179.945 177.584 -0.015 0.000 1.185 66 A CA 0.881 52.908 52.037 -0.017 0.000 0.628 66 A CB -0.351 18.644 19.000 -0.009 0.000 0.830 66 A HN 0.451 nan 8.150 nan 0.000 0.446 67 R N -0.303 120.181 120.500 -0.027 0.000 2.096 67 R HA -0.244 4.096 4.340 0.000 0.000 0.240 67 R C 2.407 178.695 176.300 -0.019 0.000 1.139 67 R CA 2.078 58.162 56.100 -0.025 0.000 0.952 67 R CB -0.478 29.802 30.300 -0.032 0.000 0.854 67 R HN 0.633 nan 8.270 nan 0.000 0.436 68 Q N 0.197 119.983 119.800 -0.024 0.000 2.030 68 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 68 Q C 2.154 178.141 176.000 -0.022 0.000 0.986 68 Q CA 1.562 57.350 55.803 -0.025 0.000 0.843 68 Q CB -0.409 28.308 28.738 -0.034 0.000 0.904 68 Q HN 0.146 nan 8.270 nan 0.000 0.420 69 V N 0.412 120.310 119.914 -0.027 0.000 2.660 69 V HA -0.219 3.901 4.120 0.000 0.000 0.257 69 V C 1.623 177.721 176.094 0.007 0.000 1.088 69 V CA 2.069 64.355 62.300 -0.023 0.000 1.106 69 V CB -0.688 31.114 31.823 -0.035 0.000 0.686 69 V HN 0.540 nan 8.190 nan 0.000 0.481 70 G N -0.378 108.430 108.800 0.014 0.000 2.439 70 G HA2 -0.141 3.819 3.960 0.000 0.000 0.212 70 G HA3 -0.141 3.819 3.960 0.000 0.000 0.212 70 G C 1.528 176.441 174.900 0.021 0.000 1.199 70 G CA 0.402 45.521 45.100 0.032 0.000 0.807 70 G HN 0.475 nan 8.290 nan 0.000 0.537 71 R N 0.864 121.368 120.500 0.006 0.000 2.211 71 R HA -0.037 4.303 4.340 0.000 0.000 0.240 71 R C 2.723 179.025 176.300 0.004 0.000 1.144 71 R CA 1.000 57.102 56.100 0.003 0.000 0.992 71 R CB -0.298 29.999 30.300 -0.005 0.000 0.869 71 R HN 0.361 nan 8.270 nan 0.000 0.462 72 A N 1.152 123.973 122.820 0.003 0.000 1.897 72 A HA -0.050 4.270 4.320 0.000 0.000 0.215 72 A C 2.109 179.699 177.584 0.011 0.000 1.181 72 A CA 0.639 52.676 52.037 0.000 0.000 0.620 72 A CB -0.334 18.660 19.000 -0.011 0.000 0.821 72 A HN 0.239 nan 8.150 nan 0.000 0.443 73 L N -0.644 120.594 121.223 0.024 0.000 2.027 73 L HA -0.166 4.175 4.340 0.000 0.000 0.206 73 L C 2.997 179.887 176.870 0.034 0.000 1.074 73 L CA 1.295 56.157 54.840 0.038 0.000 0.745 73 L CB -0.559 41.537 42.059 0.062 0.000 0.898 73 L HN 0.454 nan 8.230 nan 0.000 0.433 74 A N 0.092 122.931 122.820 0.031 0.000 1.859 74 A HA -0.319 4.001 4.320 0.000 0.000 0.218 74 A C 1.989 179.585 177.584 0.019 0.000 1.209 74 A CA 2.251 54.304 52.037 0.026 0.000 0.639 74 A CB -0.802 18.209 19.000 0.019 0.000 0.835 74 A HN 0.546 nan 8.150 nan 0.000 0.450 75 E N -0.398 119.810 120.200 0.013 0.000 2.021 75 E HA -0.239 4.111 4.350 0.000 0.000 0.200 75 E C 2.098 178.705 176.600 0.012 0.000 1.015 75 E CA 1.643 58.049 56.400 0.009 0.000 0.824 75 E CB -0.264 29.439 29.700 0.004 0.000 0.762 75 E HN 0.566 nan 8.360 nan 0.000 0.454 76 K N 0.350 120.757 120.400 0.013 0.000 2.228 76 K HA -0.215 4.105 4.320 0.000 0.000 0.205 76 K C 2.031 178.642 176.600 0.018 0.000 1.045 76 K CA 1.004 57.299 56.287 0.015 0.000 0.931 76 K CB -0.188 32.322 32.500 0.017 0.000 0.727 76 K HN 0.108 nan 8.250 nan 0.000 0.458 77 A N 1.836 124.669 122.820 0.022 0.000 1.821 77 A HA -0.105 4.215 4.320 0.000 0.000 0.215 77 A C 2.050 179.646 177.584 0.020 0.000 1.214 77 A CA 0.991 53.042 52.037 0.025 0.000 0.608 77 A CB -0.860 18.158 19.000 0.031 0.000 0.862 77 A HN 0.170 nan 8.150 nan 0.000 0.448 78 L N -0.315 120.919 121.223 0.018 0.000 2.357 78 L HA -0.256 4.084 4.340 0.000 0.000 0.220 78 L C 2.628 179.505 176.870 0.012 0.000 1.123 78 L CA 0.857 55.706 54.840 0.015 0.000 0.782 78 L CB -0.697 41.370 42.059 0.012 0.000 0.910 78 L HN 0.503 nan 8.230 nan 0.000 0.442 79 A N -0.620 122.207 122.820 0.012 0.000 2.235 79 A HA 0.116 4.436 4.320 0.000 0.000 0.208 79 A C 1.321 178.911 177.584 0.010 0.000 1.172 79 A CA 0.716 52.759 52.037 0.010 0.000 0.786 79 A CB -0.133 18.872 19.000 0.009 0.000 0.804 79 A HN 0.359 nan 8.150 nan 0.000 0.479 80 L N -1.701 119.530 121.223 0.012 0.000 3.347 80 L HA 0.402 4.742 4.340 0.000 0.000 0.306 80 L C 1.392 178.269 176.870 0.012 0.000 1.301 80 L CA 0.772 55.620 54.840 0.012 0.000 0.985 80 L CB 0.317 42.384 42.059 0.014 0.000 1.400 80 L HN 0.376 nan 8.230 nan 0.000 0.601 81 G N -0.327 108.480 108.800 0.012 0.000 2.228 81 G HA2 -0.295 3.665 3.960 0.000 0.000 0.270 81 G HA3 -0.295 3.665 3.960 0.000 0.000 0.270 81 G C 0.723 175.631 174.900 0.013 0.000 0.976 81 G CA 0.282 45.389 45.100 0.011 0.000 0.636 81 G HN 0.248 nan 8.290 nan 0.000 0.542 82 I N 0.154 120.734 120.570 0.016 0.000 2.815 82 I HA 0.165 4.335 4.170 0.000 0.000 0.291 82 I C 1.254 177.384 176.117 0.020 0.000 1.209 82 I CA 1.266 62.578 61.300 0.020 0.000 1.431 82 I CB 0.961 38.976 38.000 0.024 0.000 1.351 82 I HN 0.218 nan 8.210 nan 0.000 0.585 83 K N 3.001 123.414 120.400 0.022 0.000 3.035 83 K HA 0.020 4.340 4.320 0.000 0.000 0.186 83 K C 0.082 176.697 176.600 0.025 0.000 1.903 83 K CA -0.100 56.200 56.287 0.022 0.000 1.445 83 K CB 0.239 32.748 32.500 0.016 0.000 2.187 83 K HN 0.443 nan 8.250 nan 0.000 0.619 84 Q N 2.595 122.409 119.800 0.023 0.000 2.377 84 Q HA 0.320 4.660 4.340 0.000 0.000 0.249 84 Q C -0.722 175.296 176.000 0.031 0.000 1.005 84 Q CA -0.233 55.585 55.803 0.025 0.000 0.912 84 Q CB 0.721 29.470 28.738 0.018 0.000 1.223 84 Q HN 0.159 nan 8.270 nan 0.000 0.459 85 V N 0.182 120.121 119.914 0.043 0.000 3.181 85 V HA 1.047 5.167 4.120 0.000 0.000 0.308 85 V C -1.209 174.928 176.094 0.072 0.000 1.214 85 V CA -0.878 61.455 62.300 0.055 0.000 1.053 85 V CB 1.742 33.607 31.823 0.070 0.000 1.069 85 V HN 0.651 nan 8.190 nan 0.000 0.441 86 A N 1.593 124.460 122.820 0.079 0.000 2.350 86 A HA 0.870 5.190 4.320 0.000 0.000 0.324 86 A C -0.869 176.814 177.584 0.164 0.000 1.118 86 A CA -0.533 51.563 52.037 0.098 0.000 0.783 86 A CB 1.235 20.263 19.000 0.046 0.000 1.236 86 A HN 1.146 nan 8.150 nan 0.000 0.457 87 F N 1.095 121.059 119.950 0.024 0.000 2.426 87 F HA 0.449 4.976 4.527 0.000 0.000 0.309 87 F C 0.765 176.581 175.800 0.028 0.000 1.246 87 F CA 0.698 58.731 58.000 0.056 0.000 1.229 87 F CB 0.884 39.942 39.000 0.097 0.000 1.255 87 F HN 0.797 nan 8.300 nan 0.000 0.558 88 D N 0.028 119.776 120.400 -1.086 0.000 4.323 88 D HA 0.159 4.799 4.640 0.000 0.000 0.190 88 D C -1.097 174.737 176.300 -0.777 0.000 1.712 88 D CA 0.026 53.591 54.000 -0.725 0.000 1.214 88 D CB 0.487 41.039 40.800 -0.412 0.000 1.997 88 D HN 0.332 nan 8.370 nan 0.000 0.507 89 R N 0.440 120.650 120.500 -0.482 0.000 1.558 89 R HA -0.048 4.292 4.340 0.000 0.000 0.397 89 R C 0.639 176.797 176.300 -0.236 0.000 1.289 89 R CA 1.030 57.014 56.100 -0.194 0.000 1.129 89 R CB -1.761 28.554 30.300 0.024 0.000 3.317 89 R HN 0.586 nan 8.270 nan 0.000 0.487 90 G N 6.750 115.447 108.800 -0.171 0.000 2.768 90 G HA2 -0.202 3.758 3.960 0.000 0.000 0.181 90 G HA3 -0.202 3.758 3.960 0.000 0.000 0.181 90 G C -1.031 173.866 174.900 -0.005 0.000 1.477 90 G CA 0.895 45.881 45.100 -0.190 0.000 0.826 90 G HN 0.572 nan 8.290 nan 0.000 0.600 91 P HA -0.347 nan 4.420 nan 0.000 0.219 91 P C 1.569 179.179 177.300 0.516 0.000 1.149 91 P CA 2.535 65.845 63.100 0.350 0.000 0.835 91 P CB -0.419 31.559 31.700 0.462 0.000 0.778 92 Y N 0.919 121.300 120.300 0.134 0.000 2.418 92 Y HA -0.395 4.155 4.550 -0.000 0.000 0.182 92 Y C 0.874 176.883 175.900 0.181 0.000 1.281 92 Y CA 1.474 59.665 58.100 0.152 0.000 0.917 92 Y CB -2.572 35.965 38.460 0.129 0.000 0.583 92 Y HN 0.202 nan 8.280 nan 0.000 0.613 93 K N 0.139 120.262 120.400 -0.462 0.000 4.868 93 K HA -0.283 4.037 4.320 0.000 0.000 0.324 93 K C -0.799 175.571 176.600 -0.385 0.000 0.971 93 K CA 1.219 57.230 56.287 -0.461 0.000 1.034 93 K CB -2.380 30.093 32.500 -0.045 0.000 1.672 93 K HN 0.797 nan 8.250 nan 0.000 0.426 94 Y N 3.483 123.291 120.300 -0.820 0.000 2.831 94 Y HA 0.128 4.678 4.550 0.000 0.000 0.378 94 Y C 0.498 176.395 175.900 -0.004 0.000 1.332 94 Y CA 2.088 60.043 58.100 -0.242 0.000 1.693 94 Y CB -0.078 38.308 38.460 -0.124 0.000 1.191 94 Y HN 0.704 nan 8.280 nan 0.000 0.516 95 H N 3.193 122.061 119.070 -0.338 0.000 2.919 95 H HA 0.394 4.950 4.556 0.000 0.000 0.270 95 H C 0.665 175.868 175.328 -0.207 0.000 1.412 95 H CA -0.384 55.512 56.048 -0.254 0.000 1.261 95 H CB 0.291 29.981 29.762 -0.120 0.000 1.850 95 H HN 0.707 nan 8.280 nan 0.000 0.478 96 G N 2.295 110.444 108.800 -1.086 0.000 2.987 96 G HA2 -0.487 3.473 3.960 0.000 0.000 0.363 96 G HA3 -0.487 3.473 3.960 0.000 0.000 0.363 96 G C 0.849 175.532 174.900 -0.362 0.000 1.224 96 G CA 2.057 46.709 45.100 -0.748 0.000 1.042 96 G HN 1.109 nan 8.290 nan 0.000 0.644 97 R N 1.178 121.527 120.500 -0.251 0.000 2.475 97 R HA 0.299 4.639 4.340 0.000 0.000 0.215 97 R C 0.722 176.958 176.300 -0.106 0.000 1.369 97 R CA 0.646 56.670 56.100 -0.126 0.000 1.306 97 R CB -1.514 28.756 30.300 -0.050 0.000 0.823 97 R HN 0.464 nan 8.270 nan 0.000 0.491 98 V N 1.547 121.341 119.914 -0.199 0.000 2.901 98 V HA -0.038 4.082 4.120 0.000 0.000 0.307 98 V C 0.826 176.845 176.094 -0.124 0.000 1.084 98 V CA 0.364 62.528 62.300 -0.227 0.000 1.184 98 V CB 0.715 32.318 31.823 -0.367 0.000 0.941 98 V HN 0.412 nan 8.190 nan 0.000 0.493 99 K N 3.913 124.241 120.400 -0.120 0.000 2.724 99 K HA 0.440 4.760 4.320 0.000 0.000 0.198 99 K C -0.109 176.426 176.600 -0.108 0.000 1.099 99 K CA -0.143 56.103 56.287 -0.068 0.000 1.025 99 K CB 1.256 33.765 32.500 0.015 0.000 1.509 99 K HN 0.663 nan 8.250 nan 0.000 0.564 100 A N 3.831 126.597 122.820 -0.090 0.000 3.015 100 A HA 0.275 4.595 4.320 0.000 0.000 0.293 100 A C 0.331 177.891 177.584 -0.040 0.000 1.572 100 A CA -0.542 51.458 52.037 -0.063 0.000 1.274 100 A CB -0.328 18.642 19.000 -0.049 0.000 1.156 100 A HN 0.465 nan 8.150 nan 0.000 0.562 101 L N -1.295 119.909 121.223 -0.032 0.000 2.334 101 L HA 0.921 5.261 4.340 0.000 0.000 0.272 101 L C 0.620 177.485 176.870 -0.009 0.000 1.020 101 L CA -0.348 54.483 54.840 -0.016 0.000 0.812 101 L CB 0.197 42.252 42.059 -0.007 0.000 1.264 101 L HN 0.374 nan 8.230 nan 0.000 0.439 102 A N 1.167 123.984 122.820 -0.005 0.000 2.845 102 A HA 0.174 4.494 4.320 0.000 0.000 0.232 102 A C 0.943 178.530 177.584 0.004 0.000 1.378 102 A CA 0.991 53.027 52.037 -0.001 0.000 1.130 102 A CB -0.440 18.559 19.000 -0.001 0.000 1.412 102 A HN 1.012 nan 8.150 nan 0.000 0.673 103 E N -1.921 118.283 120.200 0.006 0.000 3.287 103 E HA -0.268 4.082 4.350 0.000 0.000 0.405 103 E C 0.965 177.574 176.600 0.014 0.000 1.541 103 E CA 1.595 58.001 56.400 0.010 0.000 1.405 103 E CB -2.119 27.588 29.700 0.012 0.000 1.576 103 E HN 1.594 nan 8.360 nan 0.000 0.474 104 G N 0.495 109.307 108.800 0.021 0.000 2.669 104 G HA2 0.198 4.158 3.960 0.000 0.000 0.227 104 G HA3 0.198 4.158 3.960 0.000 0.000 0.227 104 G C 0.261 175.175 174.900 0.025 0.000 1.210 104 G CA 0.762 45.879 45.100 0.027 0.000 0.855 104 G HN 0.728 nan 8.290 nan 0.000 0.551 105 A N 2.513 125.349 122.820 0.027 0.000 3.293 105 A HA 0.366 4.686 4.320 0.000 0.000 0.282 105 A C 1.784 179.387 177.584 0.032 0.000 1.394 105 A CA -0.346 51.705 52.037 0.023 0.000 1.118 105 A CB -0.046 18.965 19.000 0.019 0.000 1.133 105 A HN 0.667 nan 8.150 nan 0.000 0.627 106 R N 0.690 121.214 120.500 0.040 0.000 2.275 106 R HA -0.002 4.338 4.340 0.000 0.000 0.199 106 R C -0.728 175.596 176.300 0.039 0.000 0.989 106 R CA 0.582 56.718 56.100 0.061 0.000 1.016 106 R CB -0.470 29.887 30.300 0.094 0.000 0.918 106 R HN 0.370 nan 8.270 nan 0.000 0.473 107 E N -0.209 120.001 120.200 0.017 0.000 2.446 107 E HA -0.182 4.168 4.350 0.000 0.000 0.162 107 E C 0.284 176.877 176.600 -0.013 0.000 1.797 107 E CA 1.079 57.481 56.400 0.003 0.000 0.619 107 E CB -1.171 28.533 29.700 0.006 0.000 1.050 107 E HN 0.646 nan 8.360 nan 0.000 0.321 108 G N 0.491 109.271 108.800 -0.033 0.000 2.414 108 G HA2 0.534 4.494 3.960 0.000 0.000 0.198 108 G HA3 0.534 4.494 3.960 0.000 0.000 0.198 108 G C 0.537 175.428 174.900 -0.015 0.000 1.399 108 G CA 0.553 45.609 45.100 -0.073 0.000 0.618 108 G HN 0.880 nan 8.290 nan 0.000 1.054 109 G N 0.000 108.798 108.800 -0.004 0.000 5.446 109 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925