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 3ofz_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.163 176.300 -0.229 0.000 1.140 1 M CA 0.000 55.157 55.300 -0.239 0.000 0.988 1 M CB 0.000 32.398 32.600 -0.336 0.000 1.302 2 F N 4.175 124.096 119.950 -0.049 0.000 2.464 2 F HA 0.540 5.067 4.527 -0.000 0.000 0.353 2 F C 0.868 176.627 175.800 -0.069 0.000 1.191 2 F CA -0.009 57.965 58.000 -0.044 0.000 1.147 2 F CB 0.514 39.460 39.000 -0.090 0.000 1.294 2 F HN 0.245 nan 8.300 nan 0.000 0.583 3 T N 2.688 117.314 114.554 0.119 0.000 2.771 3 T HA 0.770 5.120 4.350 -0.000 0.000 0.281 3 T C -0.490 174.234 174.700 0.041 0.000 0.982 3 T CA -0.630 61.492 62.100 0.037 0.000 0.978 3 T CB 0.742 69.611 68.868 0.001 0.000 0.930 3 T HN 0.338 nan 8.240 nan 0.000 0.447 4 I N 4.828 125.388 120.570 -0.016 0.000 2.466 4 I HA 0.299 4.469 4.170 -0.000 0.000 0.279 4 I C 0.291 176.366 176.117 -0.069 0.000 1.033 4 I CA -0.957 60.329 61.300 -0.024 0.000 1.123 4 I CB 1.159 39.133 38.000 -0.044 0.000 1.237 4 I HN 0.766 nan 8.210 nan 0.000 0.460 5 N N 5.629 124.300 118.700 -0.047 0.000 2.529 5 N HA 0.781 5.521 4.740 -0.000 0.000 0.278 5 N C -0.550 174.919 175.510 -0.069 0.000 1.146 5 N CA -0.611 52.404 53.050 -0.058 0.000 0.980 5 N CB 2.106 40.569 38.487 -0.040 0.000 1.124 5 N HN 0.541 nan 8.380 nan 0.000 0.458 6 A N 1.324 124.099 122.820 -0.076 0.000 2.567 6 A HA 0.547 4.867 4.320 -0.000 0.000 0.289 6 A C -1.275 176.271 177.584 -0.062 0.000 1.177 6 A CA -0.810 51.177 52.037 -0.083 0.000 0.694 6 A CB 1.529 20.466 19.000 -0.105 0.000 1.292 6 A HN 0.781 nan 8.150 nan 0.000 0.425 7 E N -0.486 119.680 120.200 -0.058 0.000 2.299 7 E HA 0.546 4.896 4.350 -0.000 0.000 0.265 7 E C -1.123 175.461 176.600 -0.027 0.000 0.911 7 E CA -1.042 55.335 56.400 -0.038 0.000 0.789 7 E CB 2.312 31.993 29.700 -0.031 0.000 1.246 7 E HN 0.536 nan 8.360 nan 0.000 0.427 8 V N 0.850 120.755 119.914 -0.015 0.000 2.488 8 V HA 0.302 4.422 4.120 -0.000 0.000 0.277 8 V C 0.236 176.332 176.094 0.004 0.000 1.046 8 V CA -0.709 61.590 62.300 -0.002 0.000 0.986 8 V CB 0.175 31.999 31.823 0.001 0.000 0.989 8 V HN 0.548 nan 8.190 nan 0.000 0.475 9 R N 3.580 124.089 120.500 0.014 0.000 2.489 9 R HA 0.224 4.564 4.340 -0.000 0.000 0.287 9 R C 0.285 176.597 176.300 0.019 0.000 1.053 9 R CA -0.464 55.648 56.100 0.019 0.000 1.036 9 R CB 0.544 30.865 30.300 0.035 0.000 0.966 9 R HN 0.766 nan 8.270 nan 0.000 0.432 10 K N 0.849 121.258 120.400 0.015 0.000 2.358 10 K HA 0.205 4.525 4.320 -0.000 0.000 0.197 10 K C -0.092 176.518 176.600 0.016 0.000 1.025 10 K CA 0.334 56.630 56.287 0.014 0.000 1.104 10 K CB 0.466 32.971 32.500 0.009 0.000 0.855 10 K HN 0.490 nan 8.250 nan 0.000 0.531 11 E N 0.627 120.839 120.200 0.020 0.000 2.340 11 E HA 0.306 4.656 4.350 -0.000 0.000 0.273 11 E C -1.390 175.228 176.600 0.030 0.000 0.891 11 E CA -0.903 55.510 56.400 0.022 0.000 0.757 11 E CB 1.934 31.646 29.700 0.020 0.000 1.231 11 E HN 0.120 nan 8.360 nan 0.000 0.439 12 Q N 0.584 120.401 119.800 0.028 0.000 2.379 12 Q HA 0.748 5.088 4.340 -0.000 0.000 0.278 12 Q C -0.685 175.331 176.000 0.026 0.000 1.068 12 Q CA -0.490 55.333 55.803 0.034 0.000 0.816 12 Q CB 2.174 30.934 28.738 0.036 0.000 1.387 12 Q HN 0.664 nan 8.270 nan 0.000 0.413 13 G N 1.733 110.549 108.800 0.026 0.000 2.453 13 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.665 13 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.665 13 G C -0.123 174.789 174.900 0.020 0.000 1.411 13 G CA -0.216 44.895 45.100 0.019 0.000 0.889 13 G HN 0.971 nan 8.290 nan 0.000 0.651 14 K N 0.159 120.567 120.400 0.014 0.000 2.127 14 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 14 K C 2.337 178.947 176.600 0.018 0.000 1.047 14 K CA 2.840 59.136 56.287 0.015 0.000 0.927 14 K CB -0.570 31.936 32.500 0.010 0.000 0.716 14 K HN 1.300 nan 8.250 nan 0.000 0.450 15 G N 0.943 109.752 108.800 0.016 0.000 2.838 15 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.215 15 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.215 15 G C 1.738 176.649 174.900 0.020 0.000 1.327 15 G CA 1.795 46.904 45.100 0.016 0.000 0.802 15 G HN 0.536 nan 8.290 nan 0.000 0.658 16 A N 0.165 122.999 122.820 0.022 0.000 1.908 16 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 16 A C 2.716 180.321 177.584 0.035 0.000 1.181 16 A CA 2.590 54.642 52.037 0.026 0.000 0.627 16 A CB -0.801 18.215 19.000 0.027 0.000 0.818 16 A HN 0.457 nan 8.150 nan 0.000 0.445 17 S N 0.091 115.816 115.700 0.042 0.000 2.369 17 S HA -0.290 4.180 4.470 -0.000 0.000 0.225 17 S C 2.034 176.666 174.600 0.053 0.000 1.043 17 S CA 1.733 59.969 58.200 0.059 0.000 1.074 17 S CB -0.469 62.763 63.200 0.054 0.000 0.962 17 S HN 0.653 nan 8.310 nan 0.000 0.433 18 R N 0.948 121.469 120.500 0.035 0.000 2.082 18 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 18 R C 2.743 179.055 176.300 0.020 0.000 1.136 18 R CA 1.447 57.562 56.100 0.025 0.000 0.935 18 R CB -0.360 29.951 30.300 0.018 0.000 0.842 18 R HN 0.372 nan 8.270 nan 0.000 0.430 19 R N 0.720 121.231 120.500 0.018 0.000 2.113 19 R HA -0.205 4.135 4.340 -0.000 0.000 0.244 19 R C 2.463 178.773 176.300 0.017 0.000 1.142 19 R CA 1.584 57.692 56.100 0.014 0.000 0.953 19 R CB -0.735 29.574 30.300 0.014 0.000 0.860 19 R HN 0.239 nan 8.270 nan 0.000 0.438 20 L N 0.934 122.174 121.223 0.028 0.000 1.963 20 L HA -0.286 4.054 4.340 -0.000 0.000 0.220 20 L C 2.642 179.535 176.870 0.040 0.000 1.076 20 L CA 1.731 56.593 54.840 0.036 0.000 0.772 20 L CB -0.221 41.871 42.059 0.055 0.000 0.892 20 L HN 0.214 nan 8.230 nan 0.000 0.435 21 R N -0.462 120.067 120.500 0.048 0.000 2.152 21 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 21 R C 2.137 178.424 176.300 -0.021 0.000 1.117 21 R CA 1.053 57.167 56.100 0.024 0.000 0.981 21 R CB -0.632 29.672 30.300 0.007 0.000 0.870 21 R HN 0.445 nan 8.270 nan 0.000 0.451 22 A N 1.545 124.357 122.820 -0.013 0.000 2.076 22 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 22 A C 1.975 179.550 177.584 -0.016 0.000 1.160 22 A CA 1.665 53.690 52.037 -0.021 0.000 0.653 22 A CB -0.201 18.793 19.000 -0.009 0.000 0.801 22 A HN 0.376 nan 8.150 nan 0.000 0.455 23 A N -1.667 121.152 122.820 -0.003 0.000 2.574 23 A HA 0.443 4.763 4.320 -0.000 0.000 0.283 23 A C 0.730 178.322 177.584 0.013 0.000 1.270 23 A CA 0.493 52.532 52.037 0.003 0.000 0.945 23 A CB -0.425 18.579 19.000 0.007 0.000 1.127 23 A HN 0.563 nan 8.150 nan 0.000 0.522 24 N N -0.988 117.716 118.700 0.006 0.000 2.878 24 N HA -0.139 4.601 4.740 -0.000 0.000 0.247 24 N C -0.103 175.476 175.510 0.115 0.000 1.021 24 N CA 1.447 54.517 53.050 0.033 0.000 0.873 24 N CB -0.858 37.655 38.487 0.044 0.000 1.128 24 N HN 0.503 nan 8.380 nan 0.000 0.571 25 K N -0.206 120.246 120.400 0.087 0.000 2.240 25 K HA 0.670 4.990 4.320 -0.000 0.000 0.237 25 K C 0.162 176.876 176.600 0.191 0.000 1.027 25 K CA -0.284 56.051 56.287 0.081 0.000 0.937 25 K CB 0.679 33.175 32.500 -0.006 0.000 1.171 25 K HN 0.191 nan 8.250 nan 0.000 0.479 26 F N -1.290 118.711 119.950 0.084 0.000 2.641 26 F HA 0.468 4.995 4.527 -0.000 0.000 0.308 26 F C -3.037 172.822 175.800 0.098 0.000 1.105 26 F CA -2.571 55.481 58.000 0.087 0.000 0.964 26 F CB 1.510 40.581 39.000 0.117 0.000 1.294 26 F HN 0.230 nan 8.300 nan 0.000 0.442 27 P HA 0.597 nan 4.420 nan 0.000 0.276 27 P C -1.167 176.321 177.300 0.313 0.000 1.244 27 P CA 0.020 63.254 63.100 0.224 0.000 0.801 27 P CB 1.918 33.783 31.700 0.276 0.000 1.006 28 A N 1.874 124.777 122.820 0.139 0.000 2.557 28 A HA 0.792 5.112 4.320 -0.000 0.000 0.292 28 A C -1.509 176.107 177.584 0.053 0.000 1.139 28 A CA -0.634 51.323 52.037 -0.133 0.000 0.665 28 A CB 1.048 20.085 19.000 0.062 0.000 1.285 28 A HN 0.556 nan 8.150 nan 0.000 0.433 29 I N -0.794 119.784 120.570 0.013 0.000 3.174 29 I HA 0.699 4.869 4.170 -0.000 0.000 0.313 29 I C -1.772 174.420 176.117 0.125 0.000 1.155 29 I CA -1.265 60.130 61.300 0.159 0.000 0.977 29 I CB 2.097 40.271 38.000 0.290 0.000 1.248 29 I HN 0.584 nan 8.210 nan 0.000 0.453 30 I N 5.031 125.655 120.570 0.090 0.000 2.534 30 I HA 0.320 4.490 4.170 -0.000 0.000 0.286 30 I C -1.487 174.654 176.117 0.041 0.000 1.094 30 I CA -0.470 60.832 61.300 0.003 0.000 1.055 30 I CB 1.645 39.663 38.000 0.030 0.000 1.225 30 I HN 0.471 nan 8.210 nan 0.000 0.435 31 Y N 4.094 124.457 120.300 0.105 0.000 2.805 31 Y HA 0.955 5.505 4.550 -0.000 0.000 0.323 31 Y C 0.023 175.961 175.900 0.064 0.000 1.279 31 Y CA -1.754 56.391 58.100 0.074 0.000 1.103 31 Y CB 0.792 39.293 38.460 0.070 0.000 1.324 31 Y HN 0.738 nan 8.280 nan 0.000 0.498 32 G N -0.631 108.413 108.800 0.407 0.000 2.788 32 G HA2 0.525 4.485 3.960 -0.000 0.000 0.686 32 G HA3 0.525 4.485 3.960 -0.000 0.000 0.686 32 G C -0.207 174.772 174.900 0.133 0.000 1.147 32 G CA -0.024 45.221 45.100 0.242 0.000 0.755 32 G HN 2.798 nan 8.290 nan 0.000 0.634 33 G N 0.751 109.608 108.800 0.094 0.000 2.655 33 G HA2 0.323 4.283 3.960 -0.000 0.000 0.680 33 G HA3 0.323 4.283 3.960 -0.000 0.000 0.680 33 G C 0.803 175.736 174.900 0.054 0.000 1.302 33 G CA 0.517 45.654 45.100 0.062 0.000 0.872 33 G HN 2.166 nan 8.290 nan 0.000 0.540 34 K N -0.070 120.354 120.400 0.039 0.000 2.365 34 K HA 0.143 4.463 4.320 -0.000 0.000 0.197 34 K C 0.961 177.581 176.600 0.034 0.000 1.042 34 K CA 1.187 57.494 56.287 0.033 0.000 0.987 34 K CB 0.099 32.614 32.500 0.024 0.000 0.779 34 K HN 0.746 nan 8.250 nan 0.000 0.484 35 E N 1.460 121.683 120.200 0.038 0.000 2.569 35 E HA 0.158 4.508 4.350 -0.000 0.000 0.258 35 E C 0.090 176.718 176.600 0.048 0.000 1.390 35 E CA -0.206 56.217 56.400 0.037 0.000 1.049 35 E CB 0.238 29.958 29.700 0.035 0.000 1.009 35 E HN 0.280 nan 8.360 nan 0.000 0.580 36 A N 0.695 123.543 122.820 0.047 0.000 2.259 36 A HA 0.416 4.736 4.320 -0.000 0.000 0.278 36 A C -2.141 175.494 177.584 0.085 0.000 1.107 36 A CA -1.040 51.031 52.037 0.057 0.000 0.828 36 A CB -0.399 18.629 19.000 0.046 0.000 1.111 36 A HN 0.346 nan 8.150 nan 0.000 0.498 37 P HA 0.561 nan 4.420 nan 0.000 0.281 37 P C -1.352 176.013 177.300 0.108 0.000 1.264 37 P CA -0.392 62.797 63.100 0.148 0.000 0.824 37 P CB 0.695 32.494 31.700 0.165 0.000 1.092 38 L N 0.922 122.213 121.223 0.114 0.000 2.441 38 L HA 0.607 4.947 4.340 -0.000 0.000 0.270 38 L C -0.656 176.268 176.870 0.091 0.000 0.973 38 L CA -0.882 54.005 54.840 0.079 0.000 0.842 38 L CB 0.950 43.038 42.059 0.049 0.000 1.239 38 L HN 0.426 nan 8.230 nan 0.000 0.406 39 A N 5.966 128.835 122.820 0.081 0.000 2.476 39 A HA 0.517 4.837 4.320 -0.000 0.000 0.275 39 A C -0.203 177.419 177.584 0.062 0.000 1.133 39 A CA 0.083 52.172 52.037 0.087 0.000 0.797 39 A CB -0.618 18.425 19.000 0.070 0.000 1.081 39 A HN 0.510 nan 8.150 nan 0.000 0.510 40 I N 1.778 122.392 120.570 0.072 0.000 2.750 40 I HA 0.531 4.701 4.170 -0.000 0.000 0.308 40 I C 0.058 176.172 176.117 -0.004 0.000 1.016 40 I CA -0.983 60.333 61.300 0.027 0.000 1.098 40 I CB 1.955 39.975 38.000 0.032 0.000 1.279 40 I HN 0.872 nan 8.210 nan 0.000 0.454 41 E N 4.484 124.645 120.200 -0.066 0.000 2.290 41 E HA 0.717 5.067 4.350 -0.000 0.000 0.274 41 E C -1.762 174.691 176.600 -0.245 0.000 0.889 41 E CA -0.721 55.593 56.400 -0.144 0.000 0.760 41 E CB 1.847 31.500 29.700 -0.078 0.000 1.206 41 E HN 0.367 nan 8.360 nan 0.000 0.419 42 L N 1.475 122.390 121.223 -0.514 0.000 2.342 42 L HA 0.526 4.866 4.340 -0.000 0.000 0.271 42 L C -0.121 176.503 176.870 -0.409 0.000 1.008 42 L CA -1.451 53.081 54.840 -0.514 0.000 0.818 42 L CB 1.572 43.218 42.059 -0.689 0.000 1.296 42 L HN 0.694 nan 8.230 nan 0.000 0.427 43 D N 0.335 120.636 120.400 -0.164 0.000 2.425 43 D HA -0.059 4.581 4.640 -0.000 0.000 0.247 43 D C 0.601 176.959 176.300 0.096 0.000 1.147 43 D CA 0.322 54.310 54.000 -0.020 0.000 0.879 43 D CB 1.190 41.991 40.800 0.002 0.000 1.179 43 D HN 0.623 nan 8.370 nan 0.000 0.456 44 H N 3.650 122.801 119.070 0.136 0.000 2.256 44 H HA -0.118 4.438 4.556 -0.000 0.000 0.301 44 H C 0.934 176.362 175.328 0.166 0.000 1.062 44 H CA 2.181 58.407 56.048 0.297 0.000 1.283 44 H CB 0.170 30.073 29.762 0.236 0.000 1.379 44 H HN 0.444 nan 8.280 nan 0.000 0.493 45 D N 0.484 120.930 120.400 0.078 0.000 2.126 45 D HA -0.166 4.474 4.640 -0.000 0.000 0.190 45 D C 2.095 178.363 176.300 -0.054 0.000 1.001 45 D CA 1.228 55.215 54.000 -0.022 0.000 0.841 45 D CB -0.249 40.581 40.800 0.051 0.000 0.949 45 D HN 0.174 nan 8.370 nan 0.000 0.446 46 K N 0.431 120.831 120.400 -0.001 0.000 2.015 46 K HA -0.135 4.185 4.320 -0.000 0.000 0.220 46 K C 2.225 178.820 176.600 -0.008 0.000 1.055 46 K CA 0.703 56.994 56.287 0.006 0.000 0.951 46 K CB -0.999 31.514 32.500 0.021 0.000 0.725 46 K HN 0.086 nan 8.250 nan 0.000 0.449 47 V N 0.431 120.348 119.914 0.006 0.000 2.379 47 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 47 V C 2.234 178.210 176.094 -0.197 0.000 1.044 47 V CA 1.714 64.006 62.300 -0.013 0.000 1.036 47 V CB -0.430 31.511 31.823 0.197 0.000 0.664 47 V HN 0.308 nan 8.190 nan 0.000 0.453 48 M N 1.118 120.548 119.600 -0.283 0.000 2.192 48 M HA -0.196 4.284 4.480 -0.000 0.000 0.259 48 M C 1.729 177.876 176.300 -0.256 0.000 1.071 48 M CA 1.783 56.853 55.300 -0.384 0.000 1.082 48 M CB -0.841 31.430 32.600 -0.550 0.000 1.373 48 M HN 0.360 nan 8.290 nan 0.000 0.408 49 N N -0.520 118.076 118.700 -0.173 0.000 2.173 49 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 49 N C 1.678 177.121 175.510 -0.112 0.000 1.025 49 N CA 1.825 54.812 53.050 -0.104 0.000 0.852 49 N CB -0.441 38.023 38.487 -0.038 0.000 0.998 49 N HN 0.484 nan 8.380 nan 0.000 0.427 50 M N 1.011 120.541 119.600 -0.117 0.000 2.073 50 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 50 M C 1.959 177.943 176.300 -0.526 0.000 1.070 50 M CA 1.759 56.993 55.300 -0.108 0.000 1.103 50 M CB -0.860 31.735 32.600 -0.008 0.000 1.321 50 M HN 0.107 nan 8.290 nan 0.000 0.405 51 Q N 0.966 120.159 119.800 -1.011 0.000 2.541 51 Q HA 0.067 4.407 4.340 -0.000 0.000 0.215 51 Q C 1.501 177.144 176.000 -0.596 0.000 0.977 51 Q CA 1.439 56.387 55.803 -1.425 0.000 0.934 51 Q CB -0.725 27.229 28.738 -1.307 0.000 0.988 51 Q HN 0.486 nan 8.270 nan 0.000 0.521 52 A N 0.541 123.167 122.820 -0.324 0.000 2.123 52 A HA 0.058 4.378 4.320 -0.000 0.000 0.214 52 A C 0.519 178.082 177.584 -0.036 0.000 1.152 52 A CA 0.097 52.060 52.037 -0.124 0.000 0.728 52 A CB 0.064 19.014 19.000 -0.083 0.000 0.814 52 A HN 0.227 nan 8.150 nan 0.000 0.464 53 K N 0.396 120.785 120.400 -0.019 0.000 2.262 53 K HA 0.460 4.780 4.320 -0.000 0.000 0.282 53 K C 0.893 177.556 176.600 0.105 0.000 1.066 53 K CA 0.177 56.526 56.287 0.104 0.000 0.901 53 K CB 1.310 33.969 32.500 0.265 0.000 1.089 53 K HN 0.190 nan 8.250 nan 0.000 0.476 54 A N 4.097 126.998 122.820 0.136 0.000 2.131 54 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 54 A C 1.566 179.274 177.584 0.206 0.000 1.158 54 A CA 1.410 53.561 52.037 0.190 0.000 0.665 54 A CB -0.374 18.723 19.000 0.161 0.000 0.795 54 A HN 0.879 nan 8.150 nan 0.000 0.460 55 E N -1.138 119.196 120.200 0.224 0.000 2.106 55 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 55 E C 1.649 178.408 176.600 0.266 0.000 0.984 55 E CA 1.082 57.645 56.400 0.272 0.000 0.806 55 E CB -0.475 29.430 29.700 0.341 0.000 0.750 55 E HN 0.658 nan 8.360 nan 0.000 0.458 56 F N 1.230 121.123 119.950 -0.096 0.000 2.082 56 F HA -0.379 4.148 4.527 -0.000 0.000 0.298 56 F C 1.904 177.471 175.800 -0.389 0.000 1.091 56 F CA 1.907 59.467 58.000 -0.733 0.000 1.230 56 F CB -0.308 37.997 39.000 -1.158 0.000 0.983 56 F HN 0.002 nan 8.300 nan 0.000 0.485 57 Y N -0.278 120.121 120.300 0.165 0.000 2.184 57 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 57 Y C 2.966 178.879 175.900 0.021 0.000 1.129 57 Y CA 1.177 59.343 58.100 0.110 0.000 1.144 57 Y CB -0.814 37.723 38.460 0.128 0.000 0.995 57 Y HN 0.201 nan 8.280 nan 0.000 0.513 58 S N -0.089 115.724 115.700 0.188 0.000 2.355 58 S HA -0.115 4.355 4.470 -0.000 0.000 0.222 58 S C 0.678 175.317 174.600 0.066 0.000 1.031 58 S CA 0.412 58.682 58.200 0.116 0.000 0.993 58 S CB -0.567 62.699 63.200 0.111 0.000 0.859 58 S HN 0.360 nan 8.310 nan 0.000 0.453 59 E N 0.758 120.994 120.200 0.061 0.000 2.392 59 E HA 0.355 4.705 4.350 -0.000 0.000 0.256 59 E C -0.847 175.748 176.600 -0.009 0.000 1.145 59 E CA -0.442 55.986 56.400 0.046 0.000 0.929 59 E CB 0.882 30.648 29.700 0.110 0.000 0.998 59 E HN 0.088 nan 8.360 nan 0.000 0.442 60 V N 3.065 122.976 119.914 -0.005 0.000 2.614 60 V HA 0.130 4.250 4.120 -0.000 0.000 0.291 60 V C 0.138 176.206 176.094 -0.044 0.000 1.049 60 V CA 0.097 62.378 62.300 -0.032 0.000 1.038 60 V CB 0.210 32.020 31.823 -0.021 0.000 0.980 60 V HN 0.377 nan 8.190 nan 0.000 0.481 61 L N 3.760 124.921 121.223 -0.104 0.000 2.298 61 L HA 0.887 5.227 4.340 -0.000 0.000 0.268 61 L C 0.083 176.882 176.870 -0.119 0.000 1.010 61 L CA -0.733 54.042 54.840 -0.108 0.000 0.812 61 L CB 1.847 43.757 42.059 -0.248 0.000 1.331 61 L HN 0.626 nan 8.230 nan 0.000 0.450 62 T N -1.628 112.863 114.554 -0.106 0.000 2.824 62 T HA 0.717 5.067 4.350 -0.000 0.000 0.282 62 T C -0.695 173.915 174.700 -0.150 0.000 0.993 62 T CA -0.376 61.656 62.100 -0.115 0.000 0.967 62 T CB 1.251 70.077 68.868 -0.071 0.000 0.960 62 T HN 0.425 nan 8.240 nan 0.000 0.441 63 I N 3.310 123.766 120.570 -0.191 0.000 2.339 63 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 63 I C -0.436 175.600 176.117 -0.134 0.000 0.994 63 I CA -1.116 60.057 61.300 -0.212 0.000 1.191 63 I CB 1.957 39.754 38.000 -0.338 0.000 1.343 63 I HN 0.521 nan 8.210 nan 0.000 0.458 64 V N 7.667 127.519 119.914 -0.103 0.000 2.304 64 V HA 0.167 4.287 4.120 -0.000 0.000 0.262 64 V C 0.046 176.101 176.094 -0.066 0.000 1.061 64 V CA -0.642 61.615 62.300 -0.072 0.000 0.872 64 V CB 1.074 32.865 31.823 -0.053 0.000 1.077 64 V HN 0.491 nan 8.190 nan 0.000 0.480 65 V N 6.077 125.954 119.914 -0.061 0.000 2.277 65 V HA 0.424 4.544 4.120 -0.000 0.000 0.269 65 V C 0.821 176.894 176.094 -0.035 0.000 1.036 65 V CA 0.250 62.520 62.300 -0.050 0.000 0.821 65 V CB 0.446 32.239 31.823 -0.049 0.000 1.052 65 V HN 1.116 nan 8.190 nan 0.000 0.462 66 D N 4.347 124.729 120.400 -0.031 0.000 3.090 66 D HA -0.156 4.484 4.640 -0.000 0.000 0.215 66 D C 0.589 176.875 176.300 -0.022 0.000 1.140 66 D CA 1.518 55.504 54.000 -0.023 0.000 0.937 66 D CB -1.508 39.281 40.800 -0.019 0.000 1.108 66 D HN 2.309 nan 8.370 nan 0.000 0.420 67 G N 0.432 109.215 108.800 -0.027 0.000 2.643 67 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.280 67 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.280 67 G C 0.099 174.984 174.900 -0.025 0.000 1.120 67 G CA 0.308 45.393 45.100 -0.025 0.000 1.165 67 G HN 0.612 nan 8.290 nan 0.000 0.540 68 K N 0.216 120.597 120.400 -0.031 0.000 3.199 68 K HA 0.060 4.380 4.320 -0.000 0.000 0.181 68 K C 0.448 177.025 176.600 -0.038 0.000 1.067 68 K CA -0.568 55.701 56.287 -0.030 0.000 1.021 68 K CB 0.546 33.030 32.500 -0.026 0.000 0.688 68 K HN 0.657 nan 8.250 nan 0.000 0.415 69 E N 1.474 121.649 120.200 -0.043 0.000 2.396 69 E HA -0.223 4.127 4.350 -0.000 0.000 0.348 69 E C 0.766 177.333 176.600 -0.056 0.000 0.669 69 E CA 0.500 56.869 56.400 -0.052 0.000 1.277 69 E CB 0.262 29.936 29.700 -0.044 0.000 0.570 69 E HN 0.235 nan 8.360 nan 0.000 0.433 70 I N 1.890 122.414 120.570 -0.077 0.000 2.900 70 I HA 0.013 4.183 4.170 -0.000 0.000 0.251 70 I C 0.603 176.675 176.117 -0.075 0.000 1.102 70 I CA 0.506 61.761 61.300 -0.075 0.000 1.457 70 I CB -0.419 37.526 38.000 -0.092 0.000 1.285 70 I HN 0.642 nan 8.210 nan 0.000 0.459 71 K N 1.109 121.447 120.400 -0.103 0.000 5.562 71 K HA -0.045 4.275 4.320 -0.000 0.000 0.886 71 K C -0.946 175.605 176.600 -0.081 0.000 2.047 71 K CA 0.296 56.530 56.287 -0.088 0.000 1.538 71 K CB -0.419 32.048 32.500 -0.055 0.000 2.666 71 K HN 0.210 nan 8.250 nan 0.000 0.211 72 V N -0.371 119.486 119.914 -0.095 0.000 3.253 72 V HA 0.757 4.877 4.120 -0.000 0.000 0.300 72 V C -1.165 174.915 176.094 -0.024 0.000 1.398 72 V CA -1.106 61.164 62.300 -0.051 0.000 1.067 72 V CB 2.174 33.959 31.823 -0.065 0.000 1.102 72 V HN 0.567 nan 8.190 nan 0.000 0.455 73 K N 0.863 121.287 120.400 0.039 0.000 2.328 73 K HA 0.853 5.173 4.320 -0.000 0.000 0.246 73 K C -0.333 176.345 176.600 0.130 0.000 0.955 73 K CA -0.275 56.038 56.287 0.042 0.000 0.817 73 K CB 2.175 34.691 32.500 0.027 0.000 1.208 73 K HN 1.246 nan 8.250 nan 0.000 0.432 74 A N 2.048 124.932 122.820 0.105 0.000 2.505 74 A HA -0.037 4.283 4.320 -0.000 0.000 0.271 74 A C 0.890 178.503 177.584 0.047 0.000 1.112 74 A CA 0.154 52.254 52.037 0.104 0.000 0.781 74 A CB 0.338 19.527 19.000 0.315 0.000 1.059 74 A HN 0.746 nan 8.150 nan 0.000 0.508 75 Q N 1.453 121.219 119.800 -0.057 0.000 2.123 75 Q HA 0.055 4.395 4.340 -0.000 0.000 0.196 75 Q C 0.075 176.067 176.000 -0.014 0.000 0.958 75 Q CA 2.060 57.851 55.803 -0.020 0.000 0.841 75 Q CB 0.279 28.996 28.738 -0.035 0.000 0.915 75 Q HN 0.859 nan 8.270 nan 0.000 0.455 76 D N -2.083 118.278 120.400 -0.064 0.000 2.653 76 D HA 0.365 5.005 4.640 -0.000 0.000 0.258 76 D C -2.021 174.237 176.300 -0.071 0.000 1.252 76 D CA -0.374 53.602 54.000 -0.040 0.000 0.777 76 D CB 1.584 42.398 40.800 0.023 0.000 1.339 76 D HN -0.068 nan 8.370 nan 0.000 0.422 77 V N 1.615 121.500 119.914 -0.048 0.000 2.668 77 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 77 V C -1.500 174.583 176.094 -0.018 0.000 1.071 77 V CA -0.422 61.850 62.300 -0.046 0.000 0.894 77 V CB 1.760 33.556 31.823 -0.044 0.000 1.008 77 V HN 0.545 nan 8.190 nan 0.000 0.425 78 Q N 6.040 125.856 119.800 0.026 0.000 2.294 78 Q HA 0.506 4.846 4.340 -0.000 0.000 0.257 78 Q C -0.426 175.563 176.000 -0.018 0.000 0.955 78 Q CA -0.355 55.462 55.803 0.024 0.000 0.936 78 Q CB 1.605 30.388 28.738 0.075 0.000 1.188 78 Q HN 0.674 nan 8.270 nan 0.000 0.420 79 R N 0.806 121.289 120.500 -0.027 0.000 2.674 79 R HA 0.286 4.626 4.340 -0.000 0.000 0.266 79 R C -0.275 176.027 176.300 0.004 0.000 1.016 79 R CA -0.956 55.128 56.100 -0.026 0.000 1.062 79 R CB 0.728 31.009 30.300 -0.032 0.000 1.142 79 R HN 0.553 nan 8.270 nan 0.000 0.517 80 H N 1.542 120.557 119.070 -0.090 0.000 2.790 80 H HA 0.076 4.632 4.556 -0.000 0.000 0.358 80 H C -1.626 173.654 175.328 -0.081 0.000 1.103 80 H CA -1.161 54.819 56.048 -0.114 0.000 1.426 80 H CB 0.949 30.599 29.762 -0.187 0.000 1.424 80 H HN 0.282 nan 8.280 nan 0.000 0.599 81 P HA -0.168 nan 4.420 nan 0.000 0.216 81 P C -0.434 176.747 177.300 -0.199 0.000 1.153 81 P CA 2.141 64.994 63.100 -0.411 0.000 0.858 81 P CB 0.013 31.543 31.700 -0.283 0.000 0.789 82 Y N -5.276 114.712 120.300 -0.519 0.000 2.863 82 Y HA 0.507 5.057 4.550 -0.000 0.000 0.254 82 Y C -0.123 175.871 175.900 0.157 0.000 1.124 82 Y CA -0.870 57.179 58.100 -0.085 0.000 1.203 82 Y CB 0.014 38.443 38.460 -0.051 0.000 1.269 82 Y HN -0.310 nan 8.280 nan 0.000 0.586 83 K N 1.473 122.025 120.400 0.254 0.000 2.395 83 K HA 0.474 4.794 4.320 -0.000 0.000 0.247 83 K C -2.931 173.719 176.600 0.083 0.000 0.973 83 K CA -2.188 54.180 56.287 0.136 0.000 0.828 83 K CB 2.031 34.448 32.500 -0.138 0.000 1.272 83 K HN -0.239 nan 8.250 nan 0.000 0.439 84 P HA 0.052 nan 4.420 nan 0.000 0.218 84 P C -1.458 175.867 177.300 0.041 0.000 1.793 84 P CA -0.027 63.089 63.100 0.027 0.000 0.941 84 P CB -0.319 31.394 31.700 0.021 0.000 1.919 85 K N -0.033 120.387 120.400 0.034 0.000 2.480 85 K HA 0.584 4.904 4.320 -0.000 0.000 0.258 85 K C -1.091 175.536 176.600 0.044 0.000 0.990 85 K CA -1.118 55.227 56.287 0.096 0.000 0.857 85 K CB 1.477 33.903 32.500 -0.123 0.000 1.384 85 K HN -0.090 nan 8.250 nan 0.000 0.446 86 L N 1.641 122.925 121.223 0.101 0.000 2.343 86 L HA 0.258 4.598 4.340 -0.000 0.000 0.275 86 L C 0.848 177.551 176.870 -0.278 0.000 1.056 86 L CA -0.725 53.973 54.840 -0.235 0.000 0.804 86 L CB 1.578 43.236 42.059 -0.668 0.000 1.203 86 L HN 0.721 nan 8.230 nan 0.000 0.440 87 Q N 0.512 120.204 119.800 -0.180 0.000 2.431 87 Q HA 0.171 4.511 4.340 -0.000 0.000 0.244 87 Q C -0.177 175.899 176.000 0.126 0.000 0.880 87 Q CA 0.408 56.197 55.803 -0.023 0.000 0.954 87 Q CB 1.325 30.085 28.738 0.038 0.000 1.105 87 Q HN 0.686 nan 8.270 nan 0.000 0.558 88 H N -1.466 117.565 119.070 -0.066 0.000 2.950 88 H HA 0.563 5.119 4.556 -0.000 0.000 0.307 88 H C -1.826 173.517 175.328 0.026 0.000 1.403 88 H CA -0.539 55.563 56.048 0.091 0.000 1.145 88 H CB 0.980 30.793 29.762 0.085 0.000 1.844 88 H HN -0.049 nan 8.280 nan 0.000 0.515 89 I N 2.615 122.765 120.570 -0.699 0.000 2.667 89 I HA 0.137 4.307 4.170 -0.000 0.000 0.288 89 I C -1.298 174.429 176.117 -0.651 0.000 1.267 89 I CA -0.693 60.294 61.300 -0.523 0.000 1.055 89 I CB 1.914 39.612 38.000 -0.503 0.000 1.294 89 I HN 0.567 nan 8.210 nan 0.000 0.429 90 D N 6.076 126.264 120.400 -0.353 0.000 2.308 90 D HA 0.420 5.060 4.640 -0.000 0.000 0.251 90 D C -1.016 174.962 176.300 -0.536 0.000 1.127 90 D CA 0.740 54.574 54.000 -0.277 0.000 0.876 90 D CB 0.743 41.555 40.800 0.019 0.000 1.176 90 D HN 0.128 nan 8.370 nan 0.000 0.446 91 F N 1.319 121.082 119.950 -0.312 0.000 2.467 91 F HA 0.344 4.871 4.527 -0.000 0.000 0.336 91 F C -0.011 175.541 175.800 -0.412 0.000 1.123 91 F CA -1.108 56.737 58.000 -0.258 0.000 0.964 91 F CB 1.544 40.444 39.000 -0.167 0.000 1.136 91 F HN -0.028 nan 8.300 nan 0.000 0.447 92 V N 4.879 124.746 119.914 -0.078 0.000 2.364 92 V HA 0.305 4.425 4.120 -0.000 0.000 0.272 92 V C 0.280 176.367 176.094 -0.012 0.000 1.036 92 V CA -0.715 61.524 62.300 -0.102 0.000 0.880 92 V CB 1.215 33.032 31.823 -0.010 0.000 0.991 92 V HN 0.611 nan 8.190 nan 0.000 0.460 93 R N 3.677 124.172 120.500 -0.009 0.000 2.504 93 R HA 0.434 4.774 4.340 -0.000 0.000 0.291 93 R C 0.090 176.401 176.300 0.018 0.000 0.974 93 R CA 1.141 57.244 56.100 0.006 0.000 1.077 93 R CB 0.166 30.481 30.300 0.025 0.000 0.926 93 R HN 1.003 nan 8.270 nan 0.000 0.407 94 A N 0.000 122.824 122.820 0.006 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.043 52.037 0.011 0.000 0.836 94 A CB 0.000 19.014 19.000 0.023 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486