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 2yvj_1_B DATA FIRST_RESID 2 DATA SEQUENCE TFTKACSVDE VPPGEALQVS HDAQKVAIFN VDGEFFATQD QCTHGEWSLS DATA SEQUENCE EGGYLDGDVV ECSLHMGKFC VRTGKVKSPP PCEPLKVYPI RIEGRDVLVD DATA SEQUENCE FSRAAL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.675 174.700 -0.041 0.000 1.109 2 T CA 0.000 62.117 62.100 0.028 0.000 1.349 2 T CB 0.000 68.896 68.868 0.046 0.000 0.612 3 F N 2.532 122.440 119.950 -0.069 0.000 2.578 3 F HA 0.414 4.940 4.527 -0.002 0.000 0.376 3 F C 1.440 177.189 175.800 -0.086 0.000 1.085 3 F CA 0.615 58.546 58.000 -0.116 0.000 1.260 3 F CB 0.782 39.720 39.000 -0.103 0.000 1.095 3 F HN 0.298 nan 8.300 nan 0.000 0.573 4 T N 4.676 119.216 114.554 -0.024 0.000 2.879 4 T HA 0.137 4.487 4.350 -0.001 0.000 0.290 4 T C -0.428 174.313 174.700 0.069 0.000 0.993 4 T CA -0.999 61.131 62.100 0.050 0.000 0.975 4 T CB 1.250 70.174 68.868 0.094 0.000 0.981 4 T HN 0.314 nan 8.240 nan 0.000 0.439 5 K N 2.781 123.223 120.400 0.069 0.000 2.307 5 K HA 0.236 4.555 4.320 -0.001 0.000 0.285 5 K C 0.912 177.549 176.600 0.062 0.000 1.073 5 K CA -0.135 56.177 56.287 0.042 0.000 0.996 5 K CB 0.349 32.861 32.500 0.020 0.000 0.994 5 K HN 0.740 nan 8.250 nan 0.000 0.452 6 A N 3.412 126.270 122.820 0.064 0.000 2.030 6 A HA 0.025 4.344 4.320 -0.001 0.000 0.215 6 A C 0.825 178.417 177.584 0.013 0.000 1.164 6 A CA 0.934 53.026 52.037 0.093 0.000 0.697 6 A CB -0.219 18.882 19.000 0.169 0.000 0.827 6 A HN 0.903 nan 8.150 nan 0.000 0.457 7 C N -3.607 115.675 119.300 -0.030 0.000 3.227 7 C HA 0.691 5.150 4.460 -0.001 0.000 0.370 7 C C 0.037 174.978 174.990 -0.080 0.000 2.154 7 C CA -0.045 58.945 59.018 -0.048 0.000 1.130 7 C CB 0.753 28.465 27.740 -0.046 0.000 2.494 7 C HN 0.763 nan 8.230 nan 0.000 0.413 8 S N 0.152 115.805 115.700 -0.078 0.000 2.704 8 S HA 0.640 5.109 4.470 -0.001 0.000 0.305 8 S C 0.498 175.027 174.600 -0.118 0.000 1.107 8 S CA 0.114 58.262 58.200 -0.087 0.000 0.993 8 S CB 1.330 64.503 63.200 -0.045 0.000 1.110 8 S HN 2.295 nan 8.310 nan 0.000 0.534 9 V N -0.974 118.871 119.914 -0.115 0.000 3.636 9 V HA 0.202 4.321 4.120 -0.001 0.000 0.279 9 V C 0.725 176.869 176.094 0.082 0.000 1.263 9 V CA 1.211 63.462 62.300 -0.082 0.000 1.182 9 V CB -1.659 30.129 31.823 -0.058 0.000 0.955 9 V HN 0.951 nan 8.190 nan 0.000 0.443 10 D N -1.013 119.411 120.400 0.040 0.000 2.461 10 D HA -0.012 4.627 4.640 -0.001 0.000 0.266 10 D C 1.658 177.986 176.300 0.046 0.000 1.085 10 D CA 0.456 54.488 54.000 0.054 0.000 0.887 10 D CB -0.388 40.431 40.800 0.031 0.000 1.309 10 D HN 0.357 nan 8.370 nan 0.000 0.498 11 E N 0.326 120.540 120.200 0.023 0.000 2.171 11 E HA -0.069 4.281 4.350 -0.001 0.000 0.197 11 E C 0.170 176.790 176.600 0.034 0.000 0.997 11 E CA 1.043 57.452 56.400 0.015 0.000 0.810 11 E CB 0.270 29.965 29.700 -0.007 0.000 0.738 11 E HN 0.212 nan 8.360 nan 0.000 0.467 12 V N 3.242 123.203 119.914 0.077 0.000 2.284 12 V HA 0.228 4.347 4.120 -0.001 0.000 0.274 12 V C -2.263 173.946 176.094 0.193 0.000 1.023 12 V CA -1.614 60.765 62.300 0.131 0.000 0.808 12 V CB 0.846 32.780 31.823 0.185 0.000 1.035 12 V HN 0.021 nan 8.190 nan 0.000 0.445 13 P HA 0.497 nan 4.420 nan 0.000 0.284 13 P C -2.906 174.432 177.300 0.064 0.000 1.287 13 P CA -2.564 60.592 63.100 0.094 0.000 0.824 13 P CB 0.279 32.016 31.700 0.063 0.000 1.180 14 P HA -0.024 nan 4.420 nan 0.000 0.264 14 P C 1.077 178.400 177.300 0.039 0.000 1.179 14 P CA 1.491 64.597 63.100 0.011 0.000 0.763 14 P CB -0.414 31.291 31.700 0.008 0.000 0.806 15 G N 0.953 109.783 108.800 0.050 0.000 2.225 15 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.272 15 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.272 15 G C 0.220 175.183 174.900 0.105 0.000 0.996 15 G CA 0.418 45.565 45.100 0.078 0.000 0.710 15 G HN 0.581 nan 8.290 nan 0.000 0.522 16 E N -0.862 119.399 120.200 0.103 0.000 2.450 16 E HA 0.869 5.218 4.350 -0.001 0.000 0.248 16 E C 0.058 176.707 176.600 0.082 0.000 0.930 16 E CA -0.374 56.080 56.400 0.090 0.000 0.854 16 E CB 1.452 31.186 29.700 0.056 0.000 1.355 16 E HN 1.188 nan 8.360 nan 0.000 0.402 17 A N 0.651 123.464 122.820 -0.013 0.000 2.547 17 A HA 0.495 4.814 4.320 -0.001 0.000 0.298 17 A C -1.673 175.796 177.584 -0.192 0.000 1.062 17 A CA -0.706 51.220 52.037 -0.185 0.000 0.748 17 A CB 0.722 19.414 19.000 -0.513 0.000 1.288 17 A HN 0.460 nan 8.150 nan 0.000 0.396 18 L N 2.153 123.268 121.223 -0.179 0.000 2.325 18 L HA 0.614 4.953 4.340 -0.001 0.000 0.281 18 L C 0.327 177.096 176.870 -0.168 0.000 1.004 18 L CA -0.362 54.396 54.840 -0.138 0.000 0.823 18 L CB 1.568 43.585 42.059 -0.071 0.000 1.236 18 L HN 0.927 nan 8.230 nan 0.000 0.415 19 Q N 2.714 122.416 119.800 -0.164 0.000 2.624 19 Q HA 0.327 4.666 4.340 -0.001 0.000 0.256 19 Q C -1.087 174.849 176.000 -0.106 0.000 1.119 19 Q CA 0.265 55.980 55.803 -0.146 0.000 0.995 19 Q CB 0.955 29.611 28.738 -0.137 0.000 1.318 19 Q HN 0.703 nan 8.270 nan 0.000 0.534 20 V N -0.732 119.122 119.914 -0.100 0.000 2.752 20 V HA 0.322 4.441 4.120 -0.001 0.000 0.302 20 V C -0.470 175.534 176.094 -0.150 0.000 1.133 20 V CA -0.526 61.720 62.300 -0.090 0.000 0.919 20 V CB 1.448 33.259 31.823 -0.020 0.000 1.026 20 V HN 0.709 nan 8.190 nan 0.000 0.429 21 S N 3.292 118.896 115.700 -0.160 0.000 2.738 21 S HA 0.174 4.643 4.470 -0.001 0.000 0.227 21 S C 0.453 174.900 174.600 -0.255 0.000 1.311 21 S CA -0.493 57.592 58.200 -0.191 0.000 1.249 21 S CB -0.719 62.395 63.200 -0.144 0.000 1.030 21 S HN 1.087 nan 8.310 nan 0.000 0.512 22 H N 1.879 120.630 119.070 -0.532 0.000 3.184 22 H HA 0.019 4.574 4.556 -0.002 0.000 0.274 22 H C 0.520 175.593 175.328 -0.424 0.000 0.962 22 H CA 1.763 57.416 56.048 -0.658 0.000 1.441 22 H CB 0.070 28.896 29.762 -1.560 0.000 1.518 22 H HN 0.645 nan 8.280 nan 0.000 0.539 23 D N 3.785 123.782 120.400 -0.673 0.000 4.555 23 D HA -0.287 4.352 4.640 -0.001 0.000 0.183 23 D C 0.385 176.504 176.300 -0.300 0.000 0.666 23 D CA 2.996 56.687 54.000 -0.515 0.000 1.462 23 D CB -1.351 39.062 40.800 -0.646 0.000 0.915 23 D HN 0.689 nan 8.370 nan 0.000 0.477 24 A N -0.596 122.068 122.820 -0.260 0.000 2.674 24 A HA 0.351 4.670 4.320 -0.001 0.000 0.274 24 A C 0.042 177.542 177.584 -0.140 0.000 1.065 24 A CA 0.005 51.942 52.037 -0.166 0.000 0.978 24 A CB 0.465 19.396 19.000 -0.116 0.000 1.242 24 A HN 0.200 nan 8.150 nan 0.000 0.583 25 Q N 2.153 121.840 119.800 -0.188 0.000 3.184 25 Q HA 0.122 4.462 4.340 -0.001 0.000 0.288 25 Q C -0.412 175.477 176.000 -0.184 0.000 1.412 25 Q CA 0.015 55.737 55.803 -0.134 0.000 0.991 25 Q CB 0.097 28.766 28.738 -0.115 0.000 1.688 25 Q HN 0.226 nan 8.270 nan 0.000 0.554 26 K N 0.736 121.062 120.400 -0.124 0.000 2.472 26 K HA 0.108 4.427 4.320 -0.001 0.000 0.280 26 K C -0.414 176.124 176.600 -0.102 0.000 1.028 26 K CA 0.059 56.273 56.287 -0.121 0.000 1.045 26 K CB 0.667 33.108 32.500 -0.097 0.000 0.902 26 K HN 0.084 nan 8.250 nan 0.000 0.478 27 V N 1.798 121.638 119.914 -0.123 0.000 2.638 27 V HA 0.371 4.490 4.120 -0.001 0.000 0.306 27 V C -0.414 175.636 176.094 -0.072 0.000 1.052 27 V CA -1.163 61.068 62.300 -0.117 0.000 0.885 27 V CB 1.972 33.688 31.823 -0.179 0.000 0.999 27 V HN 0.850 nan 8.190 nan 0.000 0.424 28 A N 6.606 129.420 122.820 -0.009 0.000 2.320 28 A HA 0.796 5.115 4.320 -0.001 0.000 0.287 28 A C -0.473 177.077 177.584 -0.057 0.000 1.181 28 A CA -0.194 51.791 52.037 -0.088 0.000 0.831 28 A CB 0.034 19.084 19.000 0.083 0.000 1.102 28 A HN 0.740 nan 8.150 nan 0.000 0.513 29 I N 2.420 122.830 120.570 -0.267 0.000 2.406 29 I HA 0.511 4.680 4.170 -0.001 0.000 0.290 29 I C -1.201 174.781 176.117 -0.225 0.000 0.999 29 I CA -0.274 60.985 61.300 -0.069 0.000 1.124 29 I CB 1.385 39.384 38.000 -0.002 0.000 1.289 29 I HN 0.504 nan 8.210 nan 0.000 0.441 30 F N 3.728 123.802 119.950 0.206 0.000 2.563 30 F HA 0.426 4.952 4.527 -0.002 0.000 0.316 30 F C 0.144 176.056 175.800 0.187 0.000 1.076 30 F CA -0.952 57.157 58.000 0.181 0.000 0.921 30 F CB 1.316 40.407 39.000 0.152 0.000 1.209 30 F HN 0.365 nan 8.300 nan 0.000 0.462 31 N N 1.621 120.466 118.700 0.243 0.000 2.444 31 N HA 0.435 5.174 4.740 -0.001 0.000 0.262 31 N C -1.712 173.797 175.510 -0.003 0.000 0.974 31 N CA -0.200 52.797 53.050 -0.089 0.000 0.933 31 N CB 1.522 39.889 38.487 -0.200 0.000 1.137 31 N HN 0.405 nan 8.380 nan 0.000 0.498 32 V N 3.222 123.143 119.914 0.012 0.000 2.284 32 V HA 0.287 4.406 4.120 -0.001 0.000 0.274 32 V C -0.001 176.098 176.094 0.009 0.000 1.023 32 V CA -0.663 61.678 62.300 0.068 0.000 0.808 32 V CB 0.734 32.652 31.823 0.158 0.000 1.035 32 V HN 0.668 nan 8.190 nan 0.000 0.445 33 D N 3.693 124.075 120.400 -0.030 0.000 2.978 33 D HA -0.193 4.446 4.640 -0.001 0.000 0.205 33 D C 1.299 177.557 176.300 -0.070 0.000 1.093 33 D CA 2.232 56.213 54.000 -0.031 0.000 1.006 33 D CB -1.270 39.530 40.800 0.000 0.000 1.116 33 D HN 1.257 nan 8.370 nan 0.000 0.419 34 G N -1.027 107.671 108.800 -0.169 0.000 2.613 34 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.199 34 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.199 34 G C -0.177 174.512 174.900 -0.352 0.000 0.991 34 G CA 0.103 45.073 45.100 -0.216 0.000 0.756 34 G HN 0.273 nan 8.290 nan 0.000 0.515 35 E N 0.138 120.129 120.200 -0.347 0.000 2.195 35 E HA 0.683 5.032 4.350 -0.001 0.000 0.271 35 E C -1.133 175.102 176.600 -0.609 0.000 0.923 35 E CA -0.758 55.404 56.400 -0.397 0.000 0.790 35 E CB 1.174 30.723 29.700 -0.252 0.000 1.155 35 E HN 0.039 nan 8.360 nan 0.000 0.402 36 F N 2.997 122.745 119.950 -0.336 0.000 2.420 36 F HA 0.446 4.972 4.527 -0.001 0.000 0.342 36 F C -0.188 175.354 175.800 -0.429 0.000 1.113 36 F CA -0.622 57.257 58.000 -0.202 0.000 1.059 36 F CB 0.797 39.745 39.000 -0.086 0.000 1.128 36 F HN 0.220 nan 8.300 nan 0.000 0.475 37 F N 2.032 122.150 119.950 0.279 0.000 2.539 37 F HA 0.647 5.174 4.527 -0.001 0.000 0.328 37 F C -0.066 175.914 175.800 0.300 0.000 1.148 37 F CA -1.093 57.042 58.000 0.226 0.000 0.940 37 F CB 1.509 40.592 39.000 0.137 0.000 1.194 37 F HN 0.529 nan 8.300 nan 0.000 0.438 38 A N 2.300 125.350 122.820 0.382 0.000 2.276 38 A HA 0.754 5.073 4.320 -0.001 0.000 0.316 38 A C 0.066 177.877 177.584 0.378 0.000 1.229 38 A CA -0.320 51.912 52.037 0.325 0.000 0.851 38 A CB 0.585 19.683 19.000 0.163 0.000 1.165 38 A HN 0.772 nan 8.150 nan 0.000 0.513 39 T N 0.010 114.804 114.554 0.400 0.000 2.883 39 T HA 0.549 4.899 4.350 -0.001 0.000 0.284 39 T C -0.051 174.878 174.700 0.383 0.000 1.041 39 T CA -0.670 61.658 62.100 0.381 0.000 1.007 39 T CB 1.000 70.038 68.868 0.284 0.000 1.220 39 T HN 0.848 nan 8.240 nan 0.000 0.552 40 Q N 0.863 120.870 119.800 0.345 0.000 2.313 40 Q HA 0.060 4.399 4.340 -0.001 0.000 0.266 40 Q C 0.283 176.359 176.000 0.128 0.000 0.989 40 Q CA -0.198 55.779 55.803 0.291 0.000 0.890 40 Q CB 0.822 29.690 28.738 0.215 0.000 1.200 40 Q HN 0.893 nan 8.270 nan 0.000 0.396 41 D N 3.205 123.651 120.400 0.076 0.000 2.269 41 D HA -0.138 4.502 4.640 -0.001 0.000 0.208 41 D C -0.424 175.875 176.300 -0.002 0.000 0.963 41 D CA 0.655 54.668 54.000 0.021 0.000 0.864 41 D CB 0.490 41.265 40.800 -0.041 0.000 0.936 41 D HN 0.658 nan 8.370 nan 0.000 0.505 42 Q N 0.625 120.427 119.800 0.004 0.000 2.274 42 Q HA 0.184 4.523 4.340 -0.001 0.000 0.256 42 Q C -0.657 175.343 176.000 0.001 0.000 0.927 42 Q CA -0.504 55.304 55.803 0.009 0.000 0.939 42 Q CB 1.920 30.673 28.738 0.025 0.000 1.201 42 Q HN 0.207 nan 8.270 nan 0.000 0.426 43 C N 3.334 122.669 119.300 0.059 0.000 2.633 43 C HA 0.034 4.493 4.460 -0.001 0.000 0.415 43 C C 2.030 177.135 174.990 0.192 0.000 1.393 43 C CA 0.323 59.407 59.018 0.110 0.000 1.700 43 C CB -0.524 27.405 27.740 0.316 0.000 2.541 43 C HN 1.034 nan 8.230 nan 0.000 0.603 44 T N 1.667 116.353 114.554 0.221 0.000 3.025 44 T HA -0.179 4.170 4.350 -0.001 0.000 0.270 44 T C 1.521 176.413 174.700 0.320 0.000 1.126 44 T CA 1.934 64.179 62.100 0.242 0.000 1.105 44 T CB -0.562 68.460 68.868 0.258 0.000 0.884 44 T HN 0.955 nan 8.240 nan 0.000 0.522 45 H N 1.232 120.470 119.070 0.280 0.000 2.273 45 H HA 0.210 4.765 4.556 -0.002 0.000 0.311 45 H C 2.021 177.485 175.328 0.226 0.000 1.057 45 H CA 0.980 57.170 56.048 0.236 0.000 1.360 45 H CB -0.107 29.821 29.762 0.277 0.000 1.414 45 H HN 0.485 nan 8.280 nan 0.000 0.516 46 G N -0.350 108.496 108.800 0.077 0.000 3.863 46 G HA2 0.121 4.080 3.960 -0.001 0.000 0.290 46 G HA3 0.121 4.080 3.960 -0.001 0.000 0.290 46 G C -0.805 174.168 174.900 0.121 0.000 1.018 46 G CA -0.122 44.980 45.100 0.003 0.000 0.824 46 G HN 0.552 nan 8.290 nan 0.000 0.507 47 E N -0.308 119.985 120.200 0.155 0.000 2.160 47 E HA -0.209 4.140 4.350 -0.001 0.000 0.180 47 E C -0.077 176.648 176.600 0.209 0.000 1.452 47 E CA 0.272 56.761 56.400 0.147 0.000 0.683 47 E CB -1.098 28.659 29.700 0.095 0.000 1.072 47 E HN 0.657 nan 8.360 nan 0.000 0.332 48 W N 1.133 122.431 121.300 -0.003 0.000 2.436 48 W HA 0.385 5.045 4.660 0.000 0.000 0.347 48 W C 0.510 177.031 176.519 0.005 0.000 1.136 48 W CA -0.898 56.436 57.345 -0.018 0.000 1.286 48 W CB 1.663 31.090 29.460 -0.055 0.000 1.253 48 W HN 0.157 nan 8.180 nan 0.000 0.617 49 S N 3.281 118.633 115.700 -0.579 0.000 2.481 49 S HA 0.122 4.591 4.470 -0.001 0.000 0.276 49 S C 0.962 175.474 174.600 -0.147 0.000 1.247 49 S CA -0.299 57.673 58.200 -0.379 0.000 1.053 49 S CB 0.456 63.346 63.200 -0.517 0.000 0.925 49 S HN 0.528 nan 8.310 nan 0.000 0.491 50 L N 4.439 125.664 121.223 0.004 0.000 2.095 50 L HA -0.031 4.309 4.340 -0.001 0.000 0.204 50 L C 2.670 179.615 176.870 0.124 0.000 1.080 50 L CA 1.122 56.051 54.840 0.148 0.000 0.759 50 L CB -0.547 41.637 42.059 0.207 0.000 0.914 50 L HN 0.757 nan 8.230 nan 0.000 0.439 51 S N -0.715 114.966 115.700 -0.031 0.000 2.387 51 S HA -0.175 4.294 4.470 -0.001 0.000 0.226 51 S C 0.947 175.497 174.600 -0.082 0.000 1.026 51 S CA 0.360 58.472 58.200 -0.147 0.000 0.972 51 S CB -0.403 62.615 63.200 -0.303 0.000 0.814 51 S HN 0.445 nan 8.310 nan 0.000 0.477 52 E N 0.719 120.851 120.200 -0.114 0.000 2.046 52 E HA 0.485 4.834 4.350 -0.001 0.000 0.279 52 E C 0.711 177.277 176.600 -0.056 0.000 0.989 52 E CA 0.105 56.445 56.400 -0.101 0.000 0.798 52 E CB 0.223 29.831 29.700 -0.154 0.000 1.086 52 E HN 0.327 nan 8.360 nan 0.000 0.399 53 G N 3.030 111.857 108.800 0.044 0.000 2.307 53 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.210 53 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.210 53 G C 0.577 175.590 174.900 0.188 0.000 1.005 53 G CA -0.333 44.856 45.100 0.148 0.000 0.634 53 G HN 0.898 nan 8.290 nan 0.000 0.496 54 G N -0.827 108.084 108.800 0.184 0.000 2.599 54 G HA2 0.685 4.644 3.960 -0.001 0.000 0.264 54 G HA3 0.685 4.644 3.960 -0.001 0.000 0.264 54 G C -0.161 174.846 174.900 0.178 0.000 1.200 54 G CA 0.463 45.689 45.100 0.210 0.000 0.896 54 G HN 1.685 nan 8.290 nan 0.000 0.536 55 Y N 0.263 120.664 120.300 0.168 0.000 2.447 55 Y HA 0.653 5.202 4.550 -0.001 0.000 0.325 55 Y C -0.454 175.524 175.900 0.129 0.000 0.976 55 Y CA -1.156 57.024 58.100 0.133 0.000 1.280 55 Y CB 1.139 39.657 38.460 0.097 0.000 1.104 55 Y HN 0.662 nan 8.280 nan 0.000 0.486 56 L N 3.724 125.039 121.223 0.153 0.000 2.283 56 L HA 0.472 4.811 4.340 -0.001 0.000 0.287 56 L C -0.690 176.221 176.870 0.069 0.000 1.073 56 L CA -0.274 54.632 54.840 0.110 0.000 0.822 56 L CB 1.038 43.203 42.059 0.178 0.000 1.186 56 L HN 0.767 nan 8.230 nan 0.000 0.436 57 D N 4.495 124.915 120.400 0.033 0.000 2.454 57 D HA 0.538 5.177 4.640 -0.001 0.000 0.225 57 D C 0.642 176.939 176.300 -0.005 0.000 1.081 57 D CA 0.976 54.987 54.000 0.018 0.000 0.864 57 D CB 0.916 41.725 40.800 0.015 0.000 1.040 57 D HN 0.781 nan 8.370 nan 0.000 0.517 58 G N 4.378 113.177 108.800 -0.003 0.000 2.559 58 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.282 58 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.282 58 G C 0.377 175.247 174.900 -0.050 0.000 1.177 58 G CA 0.440 45.526 45.100 -0.023 0.000 0.960 58 G HN 0.598 nan 8.290 nan 0.000 0.540 59 D N 0.028 120.369 120.400 -0.098 0.000 2.571 59 D HA 0.369 5.008 4.640 -0.001 0.000 0.239 59 D C 0.185 176.367 176.300 -0.196 0.000 1.267 59 D CA 0.229 54.118 54.000 -0.185 0.000 0.823 59 D CB 0.384 41.038 40.800 -0.245 0.000 1.056 59 D HN 0.602 nan 8.370 nan 0.000 0.494 60 V N 1.344 121.182 119.914 -0.127 0.000 2.357 60 V HA 0.293 4.412 4.120 -0.001 0.000 0.284 60 V C -0.146 175.911 176.094 -0.061 0.000 1.018 60 V CA -1.025 61.224 62.300 -0.085 0.000 0.841 60 V CB 1.892 33.687 31.823 -0.048 0.000 0.991 60 V HN 0.119 nan 8.190 nan 0.000 0.437 61 V N 5.595 125.479 119.914 -0.050 0.000 2.370 61 V HA 0.505 4.624 4.120 -0.001 0.000 0.279 61 V C 0.024 176.210 176.094 0.154 0.000 1.029 61 V CA -0.115 62.207 62.300 0.036 0.000 0.870 61 V CB 1.496 33.310 31.823 -0.015 0.000 0.984 61 V HN 0.991 nan 8.190 nan 0.000 0.451 62 E N 4.915 125.200 120.200 0.142 0.000 2.231 62 E HA 0.322 4.671 4.350 -0.001 0.000 0.277 62 E C -1.076 175.644 176.600 0.200 0.000 0.999 62 E CA -0.604 55.882 56.400 0.143 0.000 0.827 62 E CB 1.583 31.335 29.700 0.087 0.000 1.101 62 E HN 0.845 nan 8.360 nan 0.000 0.393 63 C N 3.192 122.617 119.300 0.209 0.000 2.415 63 C HA 0.188 4.647 4.460 -0.001 0.000 0.369 63 C C 1.748 176.817 174.990 0.132 0.000 1.279 63 C CA -0.162 58.997 59.018 0.234 0.000 1.886 63 C CB -0.434 27.467 27.740 0.268 0.000 2.468 63 C HN 0.821 nan 8.230 nan 0.000 0.553 64 S N 4.327 120.116 115.700 0.148 0.000 2.496 64 S HA -0.094 4.376 4.470 -0.001 0.000 0.224 64 S C 1.467 175.971 174.600 -0.159 0.000 0.996 64 S CA 0.314 58.538 58.200 0.041 0.000 0.927 64 S CB -0.256 63.020 63.200 0.127 0.000 0.774 64 S HN 0.762 nan 8.310 nan 0.000 0.524 65 L N 1.896 122.870 121.223 -0.414 0.000 1.973 65 L HA -0.001 4.338 4.340 -0.001 0.000 0.208 65 L C 1.869 178.522 176.870 -0.361 0.000 1.073 65 L CA 1.982 56.393 54.840 -0.714 0.000 0.746 65 L CB -0.370 40.944 42.059 -1.241 0.000 0.891 65 L HN 0.412 nan 8.230 nan 0.000 0.433 66 H N -2.960 116.076 119.070 -0.056 0.000 2.893 66 H HA 0.304 4.858 4.556 -0.003 0.000 0.270 66 H C 0.199 175.537 175.328 0.017 0.000 1.095 66 H CA 0.212 56.267 56.048 0.011 0.000 1.186 66 H CB 0.513 30.349 29.762 0.124 0.000 1.562 66 H HN 0.096 nan 8.280 nan 0.000 0.536 67 M N 0.305 119.960 119.600 0.091 0.000 2.879 67 M HA -0.141 4.338 4.480 -0.001 0.000 0.210 67 M C 0.738 177.063 176.300 0.042 0.000 0.550 67 M CA 0.675 56.011 55.300 0.061 0.000 0.732 67 M CB -1.419 31.205 32.600 0.040 0.000 2.662 67 M HN 0.456 nan 8.290 nan 0.000 0.516 68 G N 0.758 109.592 108.800 0.058 0.000 2.599 68 G HA2 0.661 4.620 3.960 -0.001 0.000 0.264 68 G HA3 0.661 4.620 3.960 -0.001 0.000 0.264 68 G C -0.212 174.638 174.900 -0.084 0.000 1.200 68 G CA -0.523 44.549 45.100 -0.046 0.000 0.896 68 G HN 0.292 nan 8.290 nan 0.000 0.536 69 K N -0.351 119.865 120.400 -0.308 0.000 2.525 69 K HA 0.457 4.776 4.320 -0.001 0.000 0.254 69 K C -1.680 174.669 176.600 -0.419 0.000 0.934 69 K CA -0.447 55.718 56.287 -0.204 0.000 0.802 69 K CB 2.149 34.581 32.500 -0.113 0.000 1.295 69 K HN 0.377 nan 8.250 nan 0.000 0.433 70 F N -0.021 119.913 119.950 -0.027 0.000 2.640 70 F HA 0.461 4.988 4.527 -0.000 0.000 0.324 70 F C -0.178 175.559 175.800 -0.106 0.000 1.077 70 F CA -1.036 56.934 58.000 -0.049 0.000 0.965 70 F CB 1.222 40.203 39.000 -0.031 0.000 1.351 70 F HN 0.367 nan 8.300 nan 0.000 0.487 71 C N 2.050 121.412 119.300 0.103 0.000 2.330 71 C HA 0.522 4.982 4.460 -0.001 0.000 0.344 71 C C 1.525 176.443 174.990 -0.120 0.000 1.273 71 C CA -0.497 58.489 59.018 -0.053 0.000 1.879 71 C CB -0.109 27.588 27.740 -0.072 0.000 2.376 71 C HN 0.703 nan 8.230 nan 0.000 0.534 72 V N 4.425 124.172 119.914 -0.279 0.000 3.461 72 V HA 0.053 4.172 4.120 -0.001 0.000 0.267 72 V C 1.866 177.782 176.094 -0.296 0.000 1.186 72 V CA 1.085 63.175 62.300 -0.350 0.000 1.154 72 V CB -1.079 30.379 31.823 -0.607 0.000 0.802 72 V HN 0.905 nan 8.190 nan 0.000 0.474 73 R N 1.591 121.853 120.500 -0.396 0.000 2.189 73 R HA 0.105 4.444 4.340 -0.001 0.000 0.203 73 R C 2.156 178.413 176.300 -0.073 0.000 1.012 73 R CA 1.305 57.168 56.100 -0.395 0.000 1.015 73 R CB -0.268 29.667 30.300 -0.608 0.000 0.938 73 R HN 0.691 nan 8.270 nan 0.000 0.472 74 T N -4.070 110.447 114.554 -0.062 0.000 2.958 74 T HA 0.238 4.587 4.350 -0.001 0.000 0.256 74 T C 1.323 176.033 174.700 0.018 0.000 0.983 74 T CA 0.511 62.610 62.100 -0.002 0.000 0.924 74 T CB 1.107 69.971 68.868 -0.005 0.000 1.136 74 T HN 0.316 nan 8.240 nan 0.000 0.506 75 G N 1.950 110.759 108.800 0.014 0.000 2.143 75 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.249 75 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.249 75 G C -0.040 174.950 174.900 0.151 0.000 0.981 75 G CA 0.237 45.368 45.100 0.052 0.000 0.665 75 G HN 0.785 nan 8.290 nan 0.000 0.528 76 K N 1.420 121.885 120.400 0.109 0.000 2.312 76 K HA 0.453 4.772 4.320 -0.001 0.000 0.287 76 K C 0.840 177.508 176.600 0.114 0.000 1.062 76 K CA -0.414 55.937 56.287 0.106 0.000 0.934 76 K CB 0.910 33.432 32.500 0.035 0.000 1.027 76 K HN 0.096 nan 8.250 nan 0.000 0.478 77 V N 5.510 125.478 119.914 0.089 0.000 2.681 77 V HA -0.118 4.001 4.120 -0.001 0.000 0.306 77 V C 1.126 177.135 176.094 -0.141 0.000 1.077 77 V CA 0.725 62.919 62.300 -0.178 0.000 1.224 77 V CB 0.341 32.015 31.823 -0.248 0.000 0.879 77 V HN 0.737 nan 8.190 nan 0.000 0.494 78 K N 2.085 122.379 120.400 -0.177 0.000 2.353 78 K HA 0.322 4.641 4.320 -0.001 0.000 0.195 78 K C 0.169 176.685 176.600 -0.139 0.000 1.031 78 K CA 0.313 56.527 56.287 -0.122 0.000 1.079 78 K CB 0.682 33.129 32.500 -0.089 0.000 0.857 78 K HN 0.624 nan 8.250 nan 0.000 0.535 79 S N 0.406 115.981 115.700 -0.208 0.000 2.596 79 S HA 0.272 4.741 4.470 -0.001 0.000 0.305 79 S C -2.890 171.571 174.600 -0.232 0.000 1.086 79 S CA -1.182 56.912 58.200 -0.178 0.000 0.909 79 S CB 0.982 64.104 63.200 -0.129 0.000 1.106 79 S HN -0.206 nan 8.310 nan 0.000 0.450 80 P HA 0.231 nan 4.420 nan 0.000 0.274 80 P C -2.077 175.115 177.300 -0.179 0.000 1.264 80 P CA -0.881 62.099 63.100 -0.200 0.000 0.795 80 P CB -0.199 31.405 31.700 -0.159 0.000 1.064 81 P HA -0.018 nan 4.420 nan 0.000 0.218 81 P C -1.757 175.283 177.300 -0.434 0.000 1.148 81 P CA 1.457 64.320 63.100 -0.394 0.000 0.822 81 P CB -1.944 29.349 31.700 -0.678 0.000 0.784 82 P HA -0.102 nan 4.420 nan 0.000 0.261 82 P C 0.475 177.721 177.300 -0.089 0.000 1.165 82 P CA 0.713 63.761 63.100 -0.087 0.000 0.759 82 P CB 0.045 31.641 31.700 -0.173 0.000 0.772 83 C N 2.288 121.588 119.300 -0.000 0.000 2.611 83 C HA 0.155 4.614 4.460 -0.001 0.000 0.282 83 C C 0.843 175.866 174.990 0.054 0.000 1.321 83 C CA 0.154 59.175 59.018 0.006 0.000 1.747 83 C CB -0.771 26.978 27.740 0.014 0.000 2.124 83 C HN 0.538 nan 8.230 nan 0.000 0.531 84 E N 1.284 121.558 120.200 0.124 0.000 2.191 84 E HA 0.387 4.737 4.350 -0.001 0.000 0.274 84 E C -2.615 174.124 176.600 0.233 0.000 0.948 84 E CA -1.777 54.708 56.400 0.142 0.000 0.802 84 E CB 1.139 30.915 29.700 0.126 0.000 1.137 84 E HN 0.134 nan 8.360 nan 0.000 0.397 85 P HA -0.015 nan 4.420 nan 0.000 0.270 85 P C -0.652 176.730 177.300 0.137 0.000 1.223 85 P CA 0.006 63.223 63.100 0.196 0.000 0.785 85 P CB 0.507 32.269 31.700 0.104 0.000 0.923 86 L N 2.005 123.277 121.223 0.082 0.000 2.331 86 L HA 0.204 4.543 4.340 -0.001 0.000 0.278 86 L C 1.044 177.911 176.870 -0.006 0.000 1.106 86 L CA -0.396 54.417 54.840 -0.045 0.000 0.824 86 L CB 0.178 42.138 42.059 -0.165 0.000 1.142 86 L HN 0.393 nan 8.230 nan 0.000 0.443 87 K N 2.593 122.983 120.400 -0.017 0.000 2.202 87 K HA 0.555 4.874 4.320 -0.001 0.000 0.264 87 K C -0.504 176.055 176.600 -0.069 0.000 1.010 87 K CA -0.754 55.495 56.287 -0.065 0.000 0.940 87 K CB 1.227 33.651 32.500 -0.127 0.000 0.983 87 K HN 0.394 nan 8.250 nan 0.000 0.475 88 V N -1.073 118.777 119.914 -0.108 0.000 2.876 88 V HA 0.486 4.605 4.120 -0.001 0.000 0.312 88 V C -1.406 174.630 176.094 -0.097 0.000 1.085 88 V CA -1.137 61.170 62.300 0.011 0.000 0.945 88 V CB 0.829 32.710 31.823 0.097 0.000 1.017 88 V HN 0.676 nan 8.190 nan 0.000 0.428 89 Y N 2.510 122.828 120.300 0.030 0.000 2.334 89 Y HA 0.695 5.244 4.550 -0.002 0.000 0.328 89 Y C -2.135 173.736 175.900 -0.049 0.000 1.130 89 Y CA -2.554 55.514 58.100 -0.052 0.000 1.163 89 Y CB 0.943 39.331 38.460 -0.120 0.000 1.207 89 Y HN 0.489 nan 8.280 nan 0.000 0.471 90 P HA 0.154 nan 4.420 nan 0.000 0.268 90 P C -0.864 176.483 177.300 0.078 0.000 1.208 90 P CA 0.165 63.308 63.100 0.072 0.000 0.777 90 P CB 0.747 32.484 31.700 0.062 0.000 0.875 91 I N 1.495 122.194 120.570 0.215 0.000 2.586 91 I HA 0.348 4.517 4.170 -0.001 0.000 0.288 91 I C -0.763 175.457 176.117 0.172 0.000 1.147 91 I CA -0.711 60.698 61.300 0.182 0.000 1.047 91 I CB 1.393 39.443 38.000 0.083 0.000 1.244 91 I HN 0.183 nan 8.210 nan 0.000 0.429 92 R N 6.382 126.981 120.500 0.165 0.000 2.589 92 R HA 0.686 5.025 4.340 -0.001 0.000 0.293 92 R C -1.318 174.930 176.300 -0.087 0.000 0.963 92 R CA -0.771 55.295 56.100 -0.057 0.000 0.905 92 R CB 2.068 32.188 30.300 -0.301 0.000 1.144 92 R HN 0.442 nan 8.270 nan 0.000 0.459 93 I N 1.349 121.854 120.570 -0.108 0.000 2.336 93 I HA 0.213 4.382 4.170 -0.001 0.000 0.292 93 I C 0.070 176.122 176.117 -0.108 0.000 0.991 93 I CA 0.080 61.298 61.300 -0.137 0.000 1.227 93 I CB 1.545 39.468 38.000 -0.129 0.000 1.366 93 I HN 0.441 nan 8.210 nan 0.000 0.466 94 E N 5.209 125.347 120.200 -0.104 0.000 3.303 94 E HA 0.457 4.806 4.350 -0.001 0.000 0.215 94 E C 0.585 177.145 176.600 -0.066 0.000 1.181 94 E CA -0.166 56.184 56.400 -0.084 0.000 0.998 94 E CB 0.903 30.553 29.700 -0.084 0.000 1.312 94 E HN 0.959 nan 8.360 nan 0.000 0.412 95 G N 2.571 111.337 108.800 -0.057 0.000 3.226 95 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.270 95 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.270 95 G C 0.756 175.628 174.900 -0.047 0.000 1.592 95 G CA 0.121 45.195 45.100 -0.042 0.000 1.055 95 G HN 0.437 nan 8.290 nan 0.000 0.582 96 R N 2.081 122.552 120.500 -0.050 0.000 2.432 96 R HA 0.288 4.627 4.340 -0.001 0.000 0.260 96 R C -0.480 175.769 176.300 -0.085 0.000 0.935 96 R CA 0.861 56.929 56.100 -0.055 0.000 1.080 96 R CB 0.075 30.355 30.300 -0.033 0.000 1.155 96 R HN 0.661 nan 8.270 nan 0.000 0.531 97 D N -0.926 119.416 120.400 -0.096 0.000 2.248 97 D HA 0.207 4.846 4.640 -0.001 0.000 0.246 97 D C -0.701 175.505 176.300 -0.157 0.000 1.027 97 D CA -0.668 53.269 54.000 -0.106 0.000 0.853 97 D CB 2.229 42.990 40.800 -0.065 0.000 1.243 97 D HN -0.284 nan 8.370 nan 0.000 0.462 98 V N 2.188 121.995 119.914 -0.178 0.000 2.304 98 V HA 0.174 4.294 4.120 -0.001 0.000 0.278 98 V C -0.581 175.444 176.094 -0.115 0.000 1.018 98 V CA -0.821 61.340 62.300 -0.231 0.000 0.814 98 V CB 0.880 32.460 31.823 -0.405 0.000 1.021 98 V HN 0.476 nan 8.190 nan 0.000 0.440 99 L N 6.575 127.765 121.223 -0.054 0.000 2.410 99 L HA 0.425 4.765 4.340 -0.001 0.000 0.273 99 L C -0.022 176.866 176.870 0.029 0.000 1.152 99 L CA 0.685 55.560 54.840 0.058 0.000 0.855 99 L CB 1.300 43.468 42.059 0.183 0.000 1.129 99 L HN 0.453 nan 8.230 nan 0.000 0.463 100 V N 1.142 120.914 119.914 -0.238 0.000 2.760 100 V HA 0.440 4.559 4.120 -0.001 0.000 0.309 100 V C -0.864 174.483 176.094 -1.245 0.000 1.077 100 V CA -0.980 60.887 62.300 -0.721 0.000 0.910 100 V CB 2.077 33.310 31.823 -0.984 0.000 1.008 100 V HN 0.654 nan 8.190 nan 0.000 0.424 101 D N 2.298 121.921 120.400 -1.295 0.000 2.472 101 D HA 0.427 5.066 4.640 -0.001 0.000 0.234 101 D C 0.421 176.354 176.300 -0.611 0.000 1.088 101 D CA -0.537 52.798 54.000 -1.109 0.000 0.882 101 D CB 0.738 40.682 40.800 -1.426 0.000 1.037 101 D HN 0.377 nan 8.370 nan 0.000 0.520 102 F N 1.288 121.132 119.950 -0.177 0.000 2.583 102 F HA -0.052 4.474 4.527 -0.002 0.000 0.297 102 F C 1.829 177.736 175.800 0.178 0.000 1.131 102 F CA 0.095 58.148 58.000 0.088 0.000 1.467 102 F CB -0.001 38.925 39.000 -0.124 0.000 1.097 102 F HN 0.199 nan 8.300 nan 0.000 0.586 103 S N -0.368 115.396 115.700 0.106 0.000 2.305 103 S HA 0.062 4.531 4.470 -0.001 0.000 0.239 103 S C 1.187 175.761 174.600 -0.043 0.000 1.259 103 S CA -0.706 57.518 58.200 0.040 0.000 0.998 103 S CB -0.002 63.197 63.200 -0.001 0.000 0.967 103 S HN 0.148 nan 8.310 nan 0.000 0.469 104 R N 1.114 121.572 120.500 -0.071 0.000 2.885 104 R HA -0.228 4.111 4.340 -0.001 0.000 0.215 104 R C -0.437 175.768 176.300 -0.159 0.000 0.807 104 R CA 0.423 56.469 56.100 -0.090 0.000 0.551 104 R CB -1.721 28.536 30.300 -0.071 0.000 1.175 104 R HN 0.537 nan 8.270 nan 0.000 0.511 105 A N 0.860 123.519 122.820 -0.268 0.000 2.437 105 A HA 0.539 4.858 4.320 -0.001 0.000 0.303 105 A C 0.609 178.015 177.584 -0.296 0.000 1.324 105 A CA 0.304 52.031 52.037 -0.517 0.000 0.983 105 A CB 0.460 18.793 19.000 -1.112 0.000 1.142 105 A HN 0.513 nan 8.150 nan 0.000 0.541 106 A N 2.488 125.194 122.820 -0.190 0.000 2.366 106 A HA 0.661 4.980 4.320 -0.001 0.000 0.249 106 A C -0.102 177.432 177.584 -0.084 0.000 1.084 106 A CA 0.005 51.983 52.037 -0.099 0.000 0.794 106 A CB 0.364 19.335 19.000 -0.048 0.000 1.034 106 A HN 1.221 nan 8.150 nan 0.000 0.491 107 L N 0.000 121.195 121.223 -0.046 0.000 2.949 107 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 107 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 107 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502