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 3bde_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXIRHTVVFT LKHASHSLEE KRFLVDAKKI LSAIRGVTHF EQLRQISPKI DATA SEQUENCE DYHFGFSXEF ADQAAYTRYN DHPDHVAFVR DRWVPEVEKF LEIDYVPLG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.941 174.900 0.069 0.000 0.946 0 G CA 0.000 45.133 45.100 0.054 0.000 0.502 3 R N 4.259 124.794 120.500 0.058 0.000 2.215 3 R HA 0.395 4.735 4.340 -0.000 0.000 0.337 3 R C -0.900 175.429 176.300 0.049 0.000 1.010 3 R CA -0.568 55.556 56.100 0.040 0.000 0.871 3 R CB 0.571 30.936 30.300 0.109 0.000 1.134 3 R HN 0.603 nan 8.270 nan 0.000 0.477 4 H N 2.892 121.872 119.070 -0.149 0.000 2.604 4 H HA 0.284 4.840 4.556 -0.001 0.000 0.306 4 H C -0.923 174.385 175.328 -0.033 0.000 1.075 4 H CA 0.018 55.980 56.048 -0.144 0.000 1.357 4 H CB 1.122 30.738 29.762 -0.243 0.000 1.426 4 H HN 0.669 nan 8.280 nan 0.000 0.470 5 T N 2.565 116.941 114.554 -0.297 0.000 2.906 5 T HA 0.624 4.974 4.350 -0.000 0.000 0.295 5 T C -0.939 173.654 174.700 -0.177 0.000 1.061 5 T CA -0.434 61.525 62.100 -0.236 0.000 1.000 5 T CB 1.088 69.936 68.868 -0.034 0.000 1.103 5 T HN 0.634 nan 8.240 nan 0.000 0.486 6 V N 0.015 119.921 119.914 -0.013 0.000 2.686 6 V HA 0.859 4.979 4.120 -0.000 0.000 0.306 6 V C -0.513 175.751 176.094 0.284 0.000 1.065 6 V CA -0.986 61.427 62.300 0.188 0.000 0.894 6 V CB 1.093 33.078 31.823 0.270 0.000 1.004 6 V HN 0.960 nan 8.190 nan 0.000 0.424 7 V N 7.105 127.128 119.914 0.182 0.000 2.435 7 V HA 0.936 5.056 4.120 -0.000 0.000 0.290 7 V C -0.608 175.550 176.094 0.107 0.000 1.030 7 V CA -0.299 62.016 62.300 0.025 0.000 0.881 7 V CB 1.333 33.040 31.823 -0.194 0.000 0.983 7 V HN 1.188 nan 8.190 nan 0.000 0.445 8 F N 2.645 122.636 119.950 0.069 0.000 2.711 8 F HA 0.866 5.393 4.527 0.000 0.000 0.313 8 F C -0.812 175.082 175.800 0.157 0.000 1.141 8 F CA -0.765 57.341 58.000 0.177 0.000 0.941 8 F CB 1.749 40.775 39.000 0.042 0.000 1.349 8 F HN 0.301 nan 8.300 nan 0.000 0.464 9 T N 2.412 117.097 114.554 0.218 0.000 2.916 9 T HA 0.639 4.989 4.350 -0.000 0.000 0.298 9 T C -0.673 174.006 174.700 -0.035 0.000 1.031 9 T CA -0.572 61.457 62.100 -0.119 0.000 0.993 9 T CB 1.689 70.294 68.868 -0.438 0.000 1.045 9 T HN 0.657 nan 8.240 nan 0.000 0.454 10 L N 2.146 123.344 121.223 -0.040 0.000 2.416 10 L HA 0.496 4.836 4.340 -0.000 0.000 0.262 10 L C 1.573 178.301 176.870 -0.236 0.000 1.093 10 L CA -0.792 53.914 54.840 -0.223 0.000 0.801 10 L CB 0.849 42.784 42.059 -0.207 0.000 1.191 10 L HN 0.622 nan 8.230 nan 0.000 0.459 11 K N -0.609 119.548 120.400 -0.406 0.000 2.366 11 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 11 K C 0.136 176.617 176.600 -0.198 0.000 1.044 11 K CA 0.350 56.455 56.287 -0.303 0.000 0.973 11 K CB -0.045 32.253 32.500 -0.337 0.000 0.767 11 K HN 0.400 nan 8.250 nan 0.000 0.475 12 H N 0.432 119.483 119.070 -0.032 0.000 2.615 12 H HA 0.236 4.792 4.556 -0.001 0.000 0.363 12 H C 0.174 175.522 175.328 0.034 0.000 1.148 12 H CA -0.709 55.342 56.048 0.005 0.000 1.401 12 H CB 0.641 30.411 29.762 0.013 0.000 1.461 12 H HN 0.079 nan 8.280 nan 0.000 0.588 13 A N 2.102 125.025 122.820 0.173 0.000 2.445 13 A HA 0.171 4.491 4.320 -0.000 0.000 0.242 13 A C 0.404 178.043 177.584 0.092 0.000 1.075 13 A CA -0.418 51.683 52.037 0.107 0.000 0.777 13 A CB 0.044 19.095 19.000 0.085 0.000 1.013 13 A HN 0.699 nan 8.150 nan 0.000 0.493 14 S N 1.865 117.577 115.700 0.020 0.000 2.552 14 S HA 0.245 4.715 4.470 -0.000 0.000 0.289 14 S C 0.470 174.993 174.600 -0.129 0.000 1.304 14 S CA 0.351 58.456 58.200 -0.157 0.000 1.063 14 S CB -0.170 62.829 63.200 -0.335 0.000 0.848 14 S HN 0.859 nan 8.310 nan 0.000 0.499 15 H N -1.394 117.747 119.070 0.117 0.000 3.211 15 H HA -0.160 4.396 4.556 -0.001 0.000 0.240 15 H C 0.532 175.905 175.328 0.074 0.000 1.148 15 H CA 0.859 56.962 56.048 0.092 0.000 1.160 15 H CB -2.461 27.337 29.762 0.061 0.000 1.232 15 H HN 0.727 nan 8.280 nan 0.000 0.321 16 S N 0.434 116.213 115.700 0.131 0.000 2.603 16 S HA 0.312 4.782 4.470 -0.000 0.000 0.268 16 S C 1.579 176.210 174.600 0.052 0.000 1.317 16 S CA -0.194 58.055 58.200 0.082 0.000 1.012 16 S CB 2.065 65.298 63.200 0.055 0.000 0.926 16 S HN 0.187 nan 8.310 nan 0.000 0.539 17 L N 1.133 122.371 121.223 0.024 0.000 2.079 17 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 17 L C 2.224 179.076 176.870 -0.031 0.000 1.081 17 L CA 2.002 56.848 54.840 0.010 0.000 0.752 17 L CB -1.141 40.919 42.059 0.002 0.000 0.896 17 L HN 0.845 nan 8.230 nan 0.000 0.433 18 E N -0.436 119.683 120.200 -0.136 0.000 2.110 18 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 18 E C 2.118 178.598 176.600 -0.201 0.000 0.988 18 E CA 1.369 57.564 56.400 -0.341 0.000 0.804 18 E CB -0.215 28.954 29.700 -0.884 0.000 0.745 18 E HN 0.644 nan 8.360 nan 0.000 0.458 19 E N 0.646 120.820 120.200 -0.043 0.000 2.051 19 E HA -0.245 4.104 4.350 -0.000 0.000 0.192 19 E C 1.491 178.186 176.600 0.158 0.000 0.991 19 E CA 1.136 57.627 56.400 0.150 0.000 0.799 19 E CB 0.146 29.945 29.700 0.165 0.000 0.748 19 E HN -0.054 nan 8.360 nan 0.000 0.449 20 K N 0.711 121.177 120.400 0.110 0.000 2.032 20 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 20 K C 2.204 178.876 176.600 0.120 0.000 1.048 20 K CA 1.431 57.783 56.287 0.108 0.000 0.927 20 K CB -0.282 32.270 32.500 0.088 0.000 0.712 20 K HN 0.099 nan 8.250 nan 0.000 0.441 21 R N -0.802 119.762 120.500 0.106 0.000 2.091 21 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 21 R C 2.316 178.725 176.300 0.181 0.000 1.136 21 R CA 1.536 57.702 56.100 0.110 0.000 0.959 21 R CB -0.540 29.805 30.300 0.076 0.000 0.856 21 R HN 0.196 nan 8.270 nan 0.000 0.437 22 F N 1.667 121.690 119.950 0.121 0.000 2.069 22 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 22 F C 2.035 178.008 175.800 0.289 0.000 1.113 22 F CA 1.553 59.688 58.000 0.226 0.000 1.214 22 F CB -0.218 38.921 39.000 0.232 0.000 0.978 22 F HN -0.104 nan 8.300 nan 0.000 0.474 23 L N -0.739 120.712 121.223 0.379 0.000 2.046 23 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 23 L C 2.340 179.286 176.870 0.126 0.000 1.077 23 L CA 1.051 56.072 54.840 0.302 0.000 0.747 23 L CB -0.921 41.258 42.059 0.201 0.000 0.896 23 L HN 0.039 nan 8.230 nan 0.000 0.432 24 V N -0.188 119.779 119.914 0.087 0.000 2.307 24 V HA -0.272 3.847 4.120 -0.000 0.000 0.245 24 V C 2.108 178.180 176.094 -0.036 0.000 1.045 24 V CA 1.935 64.252 62.300 0.028 0.000 1.024 24 V CB -0.514 31.331 31.823 0.038 0.000 0.651 24 V HN 0.424 nan 8.190 nan 0.000 0.449 25 D N 0.471 120.858 120.400 -0.023 0.000 2.117 25 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 25 D C 2.234 178.407 176.300 -0.212 0.000 0.982 25 D CA 1.575 55.543 54.000 -0.053 0.000 0.828 25 D CB -0.455 40.376 40.800 0.053 0.000 0.967 25 D HN 0.417 nan 8.370 nan 0.000 0.464 26 A N 1.073 123.707 122.820 -0.310 0.000 1.883 26 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 26 A C 2.099 179.253 177.584 -0.717 0.000 1.186 26 A CA 2.070 53.669 52.037 -0.730 0.000 0.624 26 A CB -0.566 18.130 19.000 -0.506 0.000 0.822 26 A HN 0.196 nan 8.150 nan 0.000 0.444 27 K N -0.309 119.809 120.400 -0.469 0.000 2.026 27 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 27 K C 2.384 178.675 176.600 -0.515 0.000 1.048 27 K CA 1.909 57.886 56.287 -0.516 0.000 0.929 27 K CB -0.174 32.243 32.500 -0.138 0.000 0.713 27 K HN 0.298 nan 8.250 nan 0.000 0.439 28 K N 0.730 120.938 120.400 -0.320 0.000 2.026 28 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 28 K C 2.020 178.448 176.600 -0.288 0.000 1.048 28 K CA 1.654 57.793 56.287 -0.246 0.000 0.929 28 K CB -0.544 31.869 32.500 -0.146 0.000 0.713 28 K HN 0.375 nan 8.250 nan 0.000 0.439 29 I N 0.141 120.509 120.570 -0.335 0.000 2.235 29 I HA -0.114 4.056 4.170 -0.000 0.000 0.241 29 I C 2.500 178.396 176.117 -0.367 0.000 1.085 29 I CA 1.323 62.444 61.300 -0.299 0.000 1.378 29 I CB -0.220 37.616 38.000 -0.273 0.000 1.076 29 I HN 0.150 nan 8.210 nan 0.000 0.415 30 L N 0.387 121.275 121.223 -0.558 0.000 2.072 30 L HA -0.148 4.191 4.340 -0.000 0.000 0.205 30 L C 2.773 179.339 176.870 -0.507 0.000 1.079 30 L CA 1.533 56.090 54.840 -0.470 0.000 0.752 30 L CB -0.714 41.021 42.059 -0.539 0.000 0.906 30 L HN 0.342 nan 8.230 nan 0.000 0.436 31 S N 0.218 115.435 115.700 -0.806 0.000 2.447 31 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 31 S C 2.018 176.439 174.600 -0.298 0.000 1.006 31 S CA 0.730 58.587 58.200 -0.571 0.000 0.957 31 S CB -0.284 62.577 63.200 -0.565 0.000 0.773 31 S HN 0.331 nan 8.310 nan 0.000 0.507 32 A N 1.067 123.724 122.820 -0.271 0.000 2.119 32 A HA 0.367 4.687 4.320 -0.000 0.000 0.216 32 A C 0.959 178.440 177.584 -0.172 0.000 1.152 32 A CA 0.048 51.973 52.037 -0.186 0.000 0.708 32 A CB -0.586 18.315 19.000 -0.166 0.000 0.805 32 A HN 0.610 nan 8.150 nan 0.000 0.460 33 I N 0.760 121.217 120.570 -0.189 0.000 2.556 33 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 33 I C 1.002 177.073 176.117 -0.076 0.000 1.114 33 I CA -0.348 60.818 61.300 -0.224 0.000 1.418 33 I CB 0.522 38.422 38.000 -0.166 0.000 1.394 33 I HN 0.275 nan 8.210 nan 0.000 0.552 34 R N 4.818 125.284 120.500 -0.055 0.000 2.537 34 R HA 0.090 4.429 4.340 -0.000 0.000 0.281 34 R C 1.086 177.439 176.300 0.088 0.000 0.988 34 R CA 1.281 57.393 56.100 0.020 0.000 1.077 34 R CB 0.118 30.446 30.300 0.046 0.000 0.932 34 R HN 0.997 nan 8.270 nan 0.000 0.409 35 G N 2.370 111.216 108.800 0.077 0.000 2.258 35 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.233 35 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.233 35 G C -0.092 174.882 174.900 0.123 0.000 1.006 35 G CA -0.009 45.181 45.100 0.149 0.000 0.620 35 G HN 0.564 nan 8.290 nan 0.000 0.511 36 V N 3.028 122.961 119.914 0.032 0.000 2.479 36 V HA 0.527 4.647 4.120 -0.000 0.000 0.281 36 V C 0.913 176.860 176.094 -0.245 0.000 1.031 36 V CA 0.930 63.096 62.300 -0.223 0.000 1.038 36 V CB 0.766 32.495 31.823 -0.158 0.000 0.981 36 V HN 0.926 nan 8.190 nan 0.000 0.478 37 T N 1.290 115.636 114.554 -0.347 0.000 2.893 37 T HA 0.475 4.825 4.350 -0.000 0.000 0.291 37 T C -0.070 174.492 174.700 -0.230 0.000 1.028 37 T CA -0.582 61.331 62.100 -0.313 0.000 0.995 37 T CB 1.266 69.969 68.868 -0.276 0.000 1.051 37 T HN 0.803 nan 8.240 nan 0.000 0.470 38 H N -0.098 118.911 119.070 -0.101 0.000 2.713 38 H HA -0.169 4.387 4.556 -0.000 0.000 0.311 38 H C -0.429 174.851 175.328 -0.080 0.000 1.175 38 H CA 0.518 56.517 56.048 -0.081 0.000 1.143 38 H CB -1.636 28.065 29.762 -0.101 0.000 1.434 38 H HN 0.714 nan 8.280 nan 0.000 0.418 39 F N 1.897 121.769 119.950 -0.129 0.000 2.541 39 F HA 0.215 4.742 4.527 0.000 0.000 0.378 39 F C 0.564 176.319 175.800 -0.074 0.000 1.068 39 F CA 0.296 58.209 58.000 -0.146 0.000 1.199 39 F CB 0.534 39.412 39.000 -0.204 0.000 1.091 39 F HN 0.142 nan 8.300 nan 0.000 0.555 40 E N 5.363 125.255 120.200 -0.513 0.000 2.256 40 E HA 0.224 4.574 4.350 -0.000 0.000 0.268 40 E C -1.177 175.242 176.600 -0.302 0.000 0.877 40 E CA -0.966 55.280 56.400 -0.256 0.000 0.757 40 E CB 1.922 31.553 29.700 -0.114 0.000 1.183 40 E HN 0.598 nan 8.360 nan 0.000 0.418 41 Q N 2.558 122.338 119.800 -0.034 0.000 2.256 41 Q HA 0.559 4.899 4.340 -0.000 0.000 0.257 41 Q C -0.725 175.392 176.000 0.195 0.000 0.936 41 Q CA -0.379 55.550 55.803 0.210 0.000 0.903 41 Q CB 1.637 30.550 28.738 0.292 0.000 1.263 41 Q HN 0.346 nan 8.270 nan 0.000 0.440 42 L N 1.352 122.723 121.223 0.247 0.000 2.393 42 L HA 0.614 4.954 4.340 -0.000 0.000 0.260 42 L C -0.656 176.354 176.870 0.232 0.000 1.002 42 L CA -1.105 53.844 54.840 0.181 0.000 0.818 42 L CB 2.104 44.231 42.059 0.112 0.000 1.369 42 L HN 0.380 nan 8.230 nan 0.000 0.412 43 R N 1.723 122.319 120.500 0.159 0.000 2.312 43 R HA 0.285 4.625 4.340 -0.000 0.000 0.311 43 R C -0.664 175.625 176.300 -0.018 0.000 1.004 43 R CA -0.301 55.838 56.100 0.065 0.000 0.902 43 R CB 1.031 31.358 30.300 0.044 0.000 1.073 43 R HN 0.445 nan 8.270 nan 0.000 0.457 44 Q N 5.170 124.914 119.800 -0.094 0.000 2.274 44 Q HA 0.169 4.508 4.340 -0.000 0.000 0.256 44 Q C 0.262 176.225 176.000 -0.063 0.000 0.927 44 Q CA -0.005 55.768 55.803 -0.050 0.000 0.939 44 Q CB 1.049 29.768 28.738 -0.031 0.000 1.201 44 Q HN 0.864 nan 8.270 nan 0.000 0.426 45 I N 0.079 120.631 120.570 -0.031 0.000 4.139 45 I HA 0.308 4.478 4.170 -0.000 0.000 0.335 45 I C 0.676 176.781 176.117 -0.021 0.000 1.327 45 I CA -0.425 60.854 61.300 -0.035 0.000 1.112 45 I CB 0.760 38.746 38.000 -0.024 0.000 1.058 45 I HN 0.262 nan 8.210 nan 0.000 0.396 46 S N 3.627 119.325 115.700 -0.004 0.000 2.531 46 S HA 0.290 4.759 4.470 -0.000 0.000 0.279 46 S C -0.930 173.668 174.600 -0.002 0.000 1.305 46 S CA -1.013 57.189 58.200 0.003 0.000 1.058 46 S CB 0.548 63.759 63.200 0.019 0.000 0.899 46 S HN 0.234 nan 8.310 nan 0.000 0.493 47 P HA -0.007 nan 4.420 nan 0.000 0.233 47 P C 1.097 178.391 177.300 -0.011 0.000 1.167 47 P CA 0.437 63.528 63.100 -0.015 0.000 0.770 47 P CB 0.164 31.854 31.700 -0.017 0.000 0.837 48 K N -0.086 120.314 120.400 0.001 0.000 2.009 48 K HA -0.082 4.237 4.320 -0.000 0.000 0.210 48 K C 0.940 177.543 176.600 0.005 0.000 1.049 48 K CA 0.900 57.190 56.287 0.006 0.000 0.929 48 K CB -0.233 32.278 32.500 0.017 0.000 0.714 48 K HN 0.148 nan 8.250 nan 0.000 0.440 49 I N 1.099 121.683 120.570 0.024 0.000 2.498 49 I HA 0.020 4.189 4.170 -0.000 0.000 0.301 49 I C -0.874 175.220 176.117 -0.039 0.000 0.984 49 I CA -0.555 60.767 61.300 0.037 0.000 1.204 49 I CB 1.505 39.603 38.000 0.163 0.000 1.362 49 I HN 0.092 nan 8.210 nan 0.000 0.471 50 D N 6.014 126.276 120.400 -0.228 0.000 2.943 50 D HA 0.226 4.865 4.640 -0.000 0.000 0.249 50 D C -1.651 174.272 176.300 -0.629 0.000 1.231 50 D CA 0.149 53.949 54.000 -0.334 0.000 0.979 50 D CB -0.248 40.367 40.800 -0.309 0.000 1.053 50 D HN 0.184 nan 8.370 nan 0.000 0.504 51 Y N -0.759 119.494 120.300 -0.078 0.000 2.477 51 Y HA 0.320 4.869 4.550 -0.001 0.000 0.347 51 Y C 1.124 176.940 175.900 -0.142 0.000 0.981 51 Y CA -0.860 57.147 58.100 -0.155 0.000 1.033 51 Y CB 1.697 40.106 38.460 -0.085 0.000 1.245 51 Y HN 0.183 nan 8.280 nan 0.000 0.455 52 H N 1.142 120.055 119.070 -0.261 0.000 2.451 52 H HA 0.203 4.759 4.556 -0.001 0.000 0.294 52 H C -0.687 174.065 175.328 -0.960 0.000 1.028 52 H CA 0.340 55.984 56.048 -0.673 0.000 1.349 52 H CB 0.572 29.770 29.762 -0.941 0.000 1.444 52 H HN 0.333 nan 8.280 nan 0.000 0.538 53 F N -0.430 119.285 119.950 -0.391 0.000 2.640 53 F HA 0.586 5.114 4.527 0.000 0.000 0.324 53 F C 0.398 175.832 175.800 -0.610 0.000 1.077 53 F CA -0.958 56.689 58.000 -0.587 0.000 0.965 53 F CB 2.032 40.409 39.000 -1.038 0.000 1.351 53 F HN -0.072 nan 8.300 nan 0.000 0.487 54 G N 0.431 109.195 108.800 -0.060 0.000 2.667 54 G HA2 0.658 4.618 3.960 -0.000 0.000 0.298 54 G HA3 0.658 4.618 3.960 -0.000 0.000 0.298 54 G C -2.280 172.789 174.900 0.281 0.000 1.377 54 G CA -0.496 44.647 45.100 0.072 0.000 0.964 54 G HN 0.208 nan 8.290 nan 0.000 0.493 55 F N 0.547 120.666 119.950 0.282 0.000 2.480 55 F HA 0.846 5.373 4.527 -0.001 0.000 0.329 55 F C 0.616 176.310 175.800 -0.177 0.000 1.091 55 F CA -1.396 56.593 58.000 -0.019 0.000 0.972 55 F CB 2.265 41.284 39.000 0.032 0.000 1.150 55 F HN 0.487 nan 8.300 nan 0.000 0.467 59 F N 0.433 120.333 119.950 -0.083 0.000 2.532 59 F HA 0.509 5.036 4.527 -0.001 0.000 0.321 59 F C 1.139 176.931 175.800 -0.013 0.000 1.089 59 F CA -0.502 57.463 58.000 -0.059 0.000 0.926 59 F CB 1.631 40.584 39.000 -0.078 0.000 1.168 59 F HN 0.710 nan 8.300 nan 0.000 0.459 60 A N 0.934 123.865 122.820 0.185 0.000 1.972 60 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 60 A C 0.096 177.750 177.584 0.117 0.000 1.169 60 A CA 2.071 54.177 52.037 0.116 0.000 0.635 60 A CB -0.801 18.253 19.000 0.090 0.000 0.810 60 A HN 0.815 nan 8.150 nan 0.000 0.446 61 D N -5.257 115.231 120.400 0.147 0.000 2.713 61 D HA 0.277 4.917 4.640 -0.000 0.000 0.306 61 D C 0.216 176.591 176.300 0.124 0.000 1.299 61 D CA -0.281 53.788 54.000 0.115 0.000 0.823 61 D CB 0.148 40.994 40.800 0.077 0.000 1.353 61 D HN -0.155 nan 8.370 nan 0.000 0.447 62 Q N 0.347 120.207 119.800 0.100 0.000 2.124 62 Q HA -0.023 4.316 4.340 -0.000 0.000 0.202 62 Q C 1.888 177.898 176.000 0.017 0.000 0.977 62 Q CA 2.849 58.706 55.803 0.089 0.000 0.850 62 Q CB -0.750 28.023 28.738 0.058 0.000 0.901 62 Q HN 0.588 nan 8.270 nan 0.000 0.429 63 A N 0.425 123.253 122.820 0.013 0.000 1.892 63 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 63 A C 2.332 179.905 177.584 -0.019 0.000 1.188 63 A CA 2.252 54.283 52.037 -0.009 0.000 0.631 63 A CB -1.350 17.655 19.000 0.009 0.000 0.822 63 A HN 0.562 nan 8.150 nan 0.000 0.447 64 A N -1.728 121.104 122.820 0.019 0.000 1.933 64 A HA -0.119 4.200 4.320 -0.000 0.000 0.218 64 A C 2.174 179.643 177.584 -0.191 0.000 1.175 64 A CA 1.784 53.841 52.037 0.034 0.000 0.628 64 A CB -0.758 18.350 19.000 0.181 0.000 0.814 64 A HN 0.722 nan 8.150 nan 0.000 0.444 65 Y N 1.392 121.351 120.300 -0.570 0.000 2.200 65 Y HA -0.127 4.423 4.550 -0.001 0.000 0.290 65 Y C 2.587 178.160 175.900 -0.545 0.000 1.137 65 Y CA 1.891 59.337 58.100 -1.091 0.000 1.163 65 Y CB -1.060 36.953 38.460 -0.745 0.000 0.988 65 Y HN 0.322 nan 8.280 nan 0.000 0.518 66 T N 0.802 115.159 114.554 -0.328 0.000 2.746 66 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 66 T C 1.999 176.593 174.700 -0.176 0.000 1.039 66 T CA 1.788 63.712 62.100 -0.293 0.000 1.142 66 T CB -0.167 68.579 68.868 -0.204 0.000 0.866 66 T HN 0.295 nan 8.240 nan 0.000 0.444 67 R N -0.287 120.153 120.500 -0.100 0.000 2.096 67 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 67 R C 2.312 178.632 176.300 0.034 0.000 1.127 67 R CA 1.418 57.507 56.100 -0.018 0.000 0.968 67 R CB -0.456 29.859 30.300 0.024 0.000 0.861 67 R HN 0.501 nan 8.270 nan 0.000 0.440 68 Y N 1.763 121.979 120.300 -0.141 0.000 2.114 68 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 68 Y C 2.067 177.839 175.900 -0.213 0.000 1.143 68 Y CA 1.919 59.943 58.100 -0.127 0.000 1.135 68 Y CB -0.584 37.777 38.460 -0.164 0.000 0.980 68 Y HN 0.013 nan 8.280 nan 0.000 0.499 69 N N 0.049 118.517 118.700 -0.387 0.000 2.094 69 N HA -0.209 4.531 4.740 -0.000 0.000 0.191 69 N C 1.038 176.473 175.510 -0.125 0.000 1.023 69 N CA 2.032 54.807 53.050 -0.458 0.000 0.857 69 N CB -0.331 37.960 38.487 -0.327 0.000 1.013 69 N HN 0.378 nan 8.380 nan 0.000 0.426 70 D N -0.974 119.365 120.400 -0.101 0.000 2.340 70 D HA -0.054 4.585 4.640 -0.000 0.000 0.220 70 D C -0.049 176.243 176.300 -0.014 0.000 1.039 70 D CA 0.238 54.212 54.000 -0.043 0.000 0.866 70 D CB -0.459 40.304 40.800 -0.062 0.000 0.913 70 D HN 0.421 nan 8.370 nan 0.000 0.523 71 H N 2.097 121.119 119.070 -0.081 0.000 2.964 71 H HA -0.006 4.550 4.556 -0.000 0.000 0.328 71 H C -1.393 173.919 175.328 -0.027 0.000 1.030 71 H CA -0.988 55.032 56.048 -0.047 0.000 1.445 71 H CB 1.623 31.358 29.762 -0.045 0.000 1.449 71 H HN -0.104 nan 8.280 nan 0.000 0.581 72 P HA -0.174 nan 4.420 nan 0.000 0.216 72 P C 0.830 178.177 177.300 0.078 0.000 1.150 72 P CA 1.171 64.222 63.100 -0.081 0.000 0.843 72 P CB 0.459 32.059 31.700 -0.167 0.000 0.787 73 D N -1.631 118.940 120.400 0.285 0.000 2.149 73 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 73 D C 2.047 178.439 176.300 0.154 0.000 0.990 73 D CA 1.047 55.178 54.000 0.218 0.000 0.839 73 D CB -1.072 39.845 40.800 0.195 0.000 0.948 73 D HN 0.386 nan 8.370 nan 0.000 0.460 74 H N 0.508 119.596 119.070 0.030 0.000 2.333 74 H HA -0.036 4.520 4.556 -0.000 0.000 0.302 74 H C 2.018 177.338 175.328 -0.013 0.000 1.075 74 H CA 0.990 56.979 56.048 -0.098 0.000 1.348 74 H CB 0.071 29.571 29.762 -0.436 0.000 1.393 74 H HN -0.070 nan 8.280 nan 0.000 0.509 75 V N 1.547 121.417 119.914 -0.074 0.000 2.287 75 V HA -0.295 3.824 4.120 -0.000 0.000 0.248 75 V C 3.060 179.102 176.094 -0.087 0.000 1.053 75 V CA 1.774 64.009 62.300 -0.108 0.000 1.027 75 V CB -1.199 30.599 31.823 -0.042 0.000 0.646 75 V HN 0.586 nan 8.190 nan 0.000 0.447 76 A N -0.708 122.099 122.820 -0.020 0.000 1.898 76 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 76 A C 2.112 179.700 177.584 0.007 0.000 1.181 76 A CA 1.885 53.922 52.037 0.001 0.000 0.620 76 A CB -0.721 18.297 19.000 0.031 0.000 0.819 76 A HN 0.500 nan 8.150 nan 0.000 0.442 77 F N 0.826 120.722 119.950 -0.090 0.000 2.095 77 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 77 F C 2.271 178.049 175.800 -0.035 0.000 1.104 77 F CA 2.043 60.003 58.000 -0.067 0.000 1.232 77 F CB -0.310 38.639 39.000 -0.084 0.000 0.987 77 F HN 0.037 nan 8.300 nan 0.000 0.475 78 V N 0.881 120.718 119.914 -0.128 0.000 2.295 78 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 78 V C 2.602 178.650 176.094 -0.077 0.000 1.049 78 V CA 2.294 64.510 62.300 -0.141 0.000 1.024 78 V CB -0.812 30.827 31.823 -0.306 0.000 0.648 78 V HN 0.315 nan 8.190 nan 0.000 0.447 79 R N 0.056 120.503 120.500 -0.088 0.000 2.070 79 R HA -0.189 4.151 4.340 -0.000 0.000 0.233 79 R C 1.897 178.165 176.300 -0.054 0.000 1.137 79 R CA 2.242 58.312 56.100 -0.050 0.000 0.945 79 R CB -0.254 30.020 30.300 -0.043 0.000 0.845 79 R HN 0.508 nan 8.270 nan 0.000 0.430 80 D N -0.976 119.371 120.400 -0.088 0.000 2.327 80 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 80 D C 1.661 177.892 176.300 -0.114 0.000 0.989 80 D CA 0.605 54.557 54.000 -0.079 0.000 0.873 80 D CB 0.333 41.100 40.800 -0.055 0.000 0.955 80 D HN 0.166 nan 8.370 nan 0.000 0.515 81 R N -0.864 119.484 120.500 -0.254 0.000 2.306 81 R HA 0.080 4.420 4.340 -0.000 0.000 0.183 81 R C 2.061 178.302 176.300 -0.097 0.000 0.937 81 R CA -0.147 55.797 56.100 -0.260 0.000 1.118 81 R CB -0.694 29.165 30.300 -0.734 0.000 1.224 81 R HN 0.195 nan 8.270 nan 0.000 0.597 82 W N 2.371 123.441 121.300 -0.383 0.000 2.352 82 W HA -0.143 4.516 4.660 -0.001 0.000 0.322 82 W C 1.680 178.119 176.519 -0.133 0.000 1.208 82 W CA 1.643 58.901 57.345 -0.143 0.000 1.286 82 W CB -0.307 29.058 29.460 -0.159 0.000 1.167 82 W HN -0.201 nan 8.180 nan 0.000 0.469 83 V N 2.071 122.081 119.914 0.160 0.000 2.255 83 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 83 V C -0.419 175.658 176.094 -0.028 0.000 1.051 83 V CA 2.583 64.942 62.300 0.097 0.000 1.018 83 V CB -2.338 29.547 31.823 0.103 0.000 0.641 83 V HN 0.043 nan 8.190 nan 0.000 0.445 84 P HA -0.095 nan 4.420 nan 0.000 0.220 84 P C 1.333 178.553 177.300 -0.133 0.000 1.148 84 P CA 1.255 64.319 63.100 -0.061 0.000 0.803 84 P CB 0.035 31.719 31.700 -0.028 0.000 0.782 85 E N -1.514 118.554 120.200 -0.220 0.000 2.413 85 E HA 0.093 4.442 4.350 -0.000 0.000 0.203 85 E C 0.020 176.261 176.600 -0.598 0.000 0.957 85 E CA -0.011 56.146 56.400 -0.405 0.000 0.950 85 E CB 0.418 29.944 29.700 -0.290 0.000 0.957 85 E HN -0.028 nan 8.360 nan 0.000 0.497 86 V N 2.612 122.150 119.914 -0.628 0.000 2.488 86 V HA -0.014 4.106 4.120 -0.000 0.000 0.277 86 V C 1.181 177.093 176.094 -0.303 0.000 1.046 86 V CA 0.212 62.115 62.300 -0.663 0.000 0.986 86 V CB 1.278 32.372 31.823 -1.214 0.000 0.989 86 V HN 0.113 nan 8.190 nan 0.000 0.475 87 E N 4.881 124.954 120.200 -0.211 0.000 2.051 87 E HA -0.039 4.310 4.350 -0.000 0.000 0.189 87 E C 0.553 177.159 176.600 0.010 0.000 0.979 87 E CA 1.326 57.663 56.400 -0.105 0.000 0.803 87 E CB 0.253 29.877 29.700 -0.127 0.000 0.761 87 E HN 0.805 nan 8.360 nan 0.000 0.451 88 K N -1.672 118.789 120.400 0.102 0.000 2.575 88 K HA 0.471 4.791 4.320 -0.000 0.000 0.279 88 K C -1.114 175.798 176.600 0.521 0.000 0.969 88 K CA -0.835 55.602 56.287 0.250 0.000 0.868 88 K CB 1.483 34.069 32.500 0.144 0.000 1.457 88 K HN 0.050 nan 8.250 nan 0.000 0.426 89 F N -1.197 118.953 119.950 0.332 0.000 2.741 89 F HA 0.652 5.179 4.527 0.000 0.000 0.311 89 F C -2.356 173.494 175.800 0.084 0.000 1.149 89 F CA -1.260 56.892 58.000 0.252 0.000 0.930 89 F CB 1.252 40.524 39.000 0.453 0.000 1.312 89 F HN 0.381 nan 8.300 nan 0.000 0.450 90 L N 1.887 123.090 121.223 -0.034 0.000 2.410 90 L HA 0.503 4.842 4.340 -0.000 0.000 0.270 90 L C -0.973 175.999 176.870 0.169 0.000 0.983 90 L CA -0.692 54.095 54.840 -0.089 0.000 0.822 90 L CB 2.299 44.202 42.059 -0.260 0.000 1.285 90 L HN 0.703 nan 8.230 nan 0.000 0.409 91 E N 4.343 124.665 120.200 0.203 0.000 2.197 91 E HA 0.567 4.916 4.350 -0.000 0.000 0.281 91 E C -1.046 175.597 176.600 0.071 0.000 0.995 91 E CA -0.419 56.115 56.400 0.222 0.000 0.808 91 E CB 2.304 32.199 29.700 0.324 0.000 1.093 91 E HN 0.379 nan 8.360 nan 0.000 0.394 92 I N 3.005 123.571 120.570 -0.007 0.000 2.497 92 I HA 0.248 4.418 4.170 -0.000 0.000 0.284 92 I C -1.013 174.916 176.117 -0.312 0.000 1.060 92 I CA -0.782 60.401 61.300 -0.195 0.000 1.071 92 I CB 1.588 39.451 38.000 -0.227 0.000 1.216 92 I HN 0.290 nan 8.210 nan 0.000 0.442 93 D N 5.500 125.715 120.400 -0.307 0.000 2.350 93 D HA 0.544 5.184 4.640 -0.000 0.000 0.245 93 D C -1.166 174.933 176.300 -0.334 0.000 1.036 93 D CA -0.095 53.792 54.000 -0.189 0.000 0.848 93 D CB 2.045 42.889 40.800 0.073 0.000 1.307 93 D HN 0.173 nan 8.370 nan 0.000 0.469 94 Y N -0.418 119.915 120.300 0.056 0.000 2.512 94 Y HA 0.518 5.068 4.550 -0.000 0.000 0.348 94 Y C 0.168 176.087 175.900 0.032 0.000 0.990 94 Y CA -1.131 56.992 58.100 0.038 0.000 1.033 94 Y CB 1.834 40.304 38.460 0.017 0.000 1.259 94 Y HN 0.135 nan 8.280 nan 0.000 0.461 95 V N -0.640 119.406 119.914 0.221 0.000 3.001 95 V HA 0.805 4.925 4.120 -0.000 0.000 0.314 95 V C -2.716 173.434 176.094 0.093 0.000 1.099 95 V CA -2.852 59.525 62.300 0.128 0.000 0.989 95 V CB 1.280 33.162 31.823 0.099 0.000 1.040 95 V HN 0.598 nan 8.190 nan 0.000 0.434 96 P HA 0.275 nan 4.420 nan 0.000 0.265 96 P C -0.527 176.789 177.300 0.026 0.000 1.193 96 P CA -0.184 62.928 63.100 0.019 0.000 0.765 96 P CB 0.253 31.959 31.700 0.010 0.000 0.823 97 L N 2.694 123.924 121.223 0.013 0.000 2.485 97 L HA 0.481 4.820 4.340 -0.000 0.000 0.275 97 L C 0.651 177.530 176.870 0.016 0.000 1.207 97 L CA 1.269 56.120 54.840 0.018 0.000 0.855 97 L CB -0.314 41.750 42.059 0.008 0.000 1.114 97 L HN 0.663 nan 8.230 nan 0.000 0.485 98 G N 0.000 108.812 108.800 0.020 0.000 5.446 98 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 98 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 98 G CA 0.000 45.110 45.100 0.017 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925