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 3kcr_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 0.000 175.992 176.300 -0.514 0.000 1.140 1 M CA 0.000 54.983 55.300 -0.528 0.000 0.988 1 M CB 0.000 32.038 32.600 -0.937 0.000 1.302 2 F N -1.438 118.490 119.950 -0.037 0.000 2.183 2 F HA -0.097 4.430 4.527 -0.000 0.000 0.318 2 F C 0.305 176.081 175.800 -0.039 0.000 0.251 2 F CA 0.243 58.227 58.000 -0.026 0.000 0.912 2 F CB -1.655 37.342 39.000 -0.005 0.000 4.135 2 F HN 0.924 nan 8.300 nan 0.000 0.137 3 T N -0.618 114.057 114.554 0.201 0.000 3.250 3 T HA 0.745 5.095 4.350 -0.000 0.000 0.391 3 T C -0.338 174.411 174.700 0.081 0.000 1.502 3 T CA -0.593 61.557 62.100 0.082 0.000 1.320 3 T CB -0.188 68.707 68.868 0.046 0.000 1.102 3 T HN 0.649 nan 8.240 nan 0.000 0.610 4 I N 3.145 123.754 120.570 0.065 0.000 2.496 4 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 4 I C 0.119 176.237 176.117 0.002 0.000 1.080 4 I CA -0.725 60.611 61.300 0.061 0.000 1.404 4 I CB 0.425 38.440 38.000 0.024 0.000 1.403 4 I HN 0.518 nan 8.210 nan 0.000 0.539 5 N N 6.737 125.449 118.700 0.020 0.000 2.414 5 N HA 0.630 5.370 4.740 -0.000 0.000 0.256 5 N C -0.505 174.981 175.510 -0.040 0.000 1.029 5 N CA -0.238 52.808 53.050 -0.006 0.000 0.948 5 N CB 1.961 40.456 38.487 0.013 0.000 1.102 5 N HN 0.753 nan 8.380 nan 0.000 0.496 6 A N 1.454 124.232 122.820 -0.071 0.000 2.529 6 A HA 0.769 5.089 4.320 -0.000 0.000 0.296 6 A C -1.350 176.186 177.584 -0.080 0.000 1.205 6 A CA -0.651 51.323 52.037 -0.105 0.000 0.671 6 A CB 1.895 20.800 19.000 -0.158 0.000 1.301 6 A HN 0.600 nan 8.150 nan 0.000 0.450 7 E N -0.667 119.483 120.200 -0.083 0.000 2.416 7 E HA 0.488 4.838 4.350 -0.000 0.000 0.280 7 E C -0.618 175.951 176.600 -0.051 0.000 1.055 7 E CA -0.520 55.848 56.400 -0.054 0.000 0.825 7 E CB 0.649 30.328 29.700 -0.034 0.000 1.312 7 E HN 1.458 nan 8.360 nan 0.000 0.452 8 V N -0.617 119.278 119.914 -0.032 0.000 2.872 8 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 8 V C 0.456 176.543 176.094 -0.011 0.000 1.072 8 V CA -0.300 61.989 62.300 -0.020 0.000 1.148 8 V CB 0.288 32.103 31.823 -0.012 0.000 0.954 8 V HN 0.819 nan 8.190 nan 0.000 0.490 9 R N 2.360 122.860 120.500 0.000 0.000 2.808 9 R HA 0.703 5.043 4.340 -0.000 0.000 0.272 9 R C -0.693 175.620 176.300 0.022 0.000 0.995 9 R CA -0.863 55.245 56.100 0.013 0.000 0.917 9 R CB 1.857 32.169 30.300 0.020 0.000 1.217 9 R HN 0.776 nan 8.270 nan 0.000 0.471 10 K N 0.824 121.240 120.400 0.026 0.000 2.614 10 K HA 0.201 4.521 4.320 -0.000 0.000 0.190 10 K C -1.139 175.479 176.600 0.030 0.000 1.255 10 K CA -0.233 56.070 56.287 0.026 0.000 1.099 10 K CB 1.306 33.817 32.500 0.019 0.000 1.023 10 K HN 0.390 nan 8.250 nan 0.000 0.576 11 E N 2.240 122.463 120.200 0.037 0.000 2.597 11 E HA 0.170 4.520 4.350 -0.000 0.000 0.235 11 E C -0.529 176.102 176.600 0.052 0.000 1.155 11 E CA -0.292 56.132 56.400 0.040 0.000 1.199 11 E CB 0.302 30.027 29.700 0.041 0.000 1.409 11 E HN 0.060 nan 8.360 nan 0.000 0.453 12 Q N 0.316 120.143 119.800 0.046 0.000 2.368 12 Q HA 0.523 4.863 4.340 -0.000 0.000 0.237 12 Q C 0.980 177.004 176.000 0.039 0.000 0.987 12 Q CA 0.254 56.086 55.803 0.048 0.000 0.896 12 Q CB 0.688 29.446 28.738 0.034 0.000 1.241 12 Q HN 0.495 nan 8.270 nan 0.000 0.485 13 G N 0.969 109.790 108.800 0.036 0.000 2.796 13 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.226 13 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.226 13 G C -0.790 174.128 174.900 0.029 0.000 1.381 13 G CA -0.275 44.838 45.100 0.022 0.000 0.867 13 G HN 0.554 nan 8.290 nan 0.000 0.552 14 K N 0.612 121.024 120.400 0.020 0.000 2.234 14 K HA 0.523 4.843 4.320 -0.000 0.000 0.282 14 K C 1.358 177.970 176.600 0.021 0.000 1.039 14 K CA 1.044 57.344 56.287 0.022 0.000 0.928 14 K CB 0.609 33.117 32.500 0.014 0.000 1.039 14 K HN 2.113 nan 8.250 nan 0.000 0.470 15 G N 2.375 111.190 108.800 0.024 0.000 2.604 15 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.205 15 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.205 15 G C 1.036 175.953 174.900 0.027 0.000 1.186 15 G CA 0.271 45.384 45.100 0.021 0.000 0.753 15 G HN 0.691 nan 8.290 nan 0.000 0.526 16 A N 0.813 123.652 122.820 0.031 0.000 1.865 16 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 16 A C 2.619 180.234 177.584 0.052 0.000 1.191 16 A CA 3.175 55.235 52.037 0.039 0.000 0.623 16 A CB -0.975 18.048 19.000 0.039 0.000 0.826 16 A HN 1.148 nan 8.150 nan 0.000 0.444 17 S N -0.611 115.125 115.700 0.060 0.000 2.359 17 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 17 S C 2.123 176.765 174.600 0.070 0.000 1.039 17 S CA 1.564 59.812 58.200 0.080 0.000 1.042 17 S CB -0.369 62.879 63.200 0.081 0.000 0.915 17 S HN 0.597 nan 8.310 nan 0.000 0.439 18 R N 0.681 121.208 120.500 0.045 0.000 2.091 18 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 18 R C 2.606 178.924 176.300 0.030 0.000 1.136 18 R CA 1.504 57.621 56.100 0.028 0.000 0.959 18 R CB -0.368 29.941 30.300 0.015 0.000 0.856 18 R HN 0.388 nan 8.270 nan 0.000 0.437 19 R N 1.247 121.768 120.500 0.035 0.000 2.081 19 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 19 R C 2.235 178.567 176.300 0.054 0.000 1.131 19 R CA 1.250 57.373 56.100 0.038 0.000 0.960 19 R CB -0.309 30.011 30.300 0.034 0.000 0.856 19 R HN 0.167 nan 8.270 nan 0.000 0.436 20 L N 0.373 121.638 121.223 0.070 0.000 1.994 20 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 20 L C 2.786 179.729 176.870 0.120 0.000 1.071 20 L CA 1.718 56.614 54.840 0.092 0.000 0.745 20 L CB -0.342 41.783 42.059 0.110 0.000 0.892 20 L HN 0.227 nan 8.230 nan 0.000 0.431 21 R N -0.289 120.288 120.500 0.128 0.000 2.120 21 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 21 R C 2.295 178.648 176.300 0.089 0.000 1.123 21 R CA 1.173 57.356 56.100 0.140 0.000 0.975 21 R CB -0.487 29.878 30.300 0.110 0.000 0.866 21 R HN 0.361 nan 8.270 nan 0.000 0.446 22 A N 0.929 123.784 122.820 0.058 0.000 2.015 22 A HA 0.017 4.336 4.320 -0.000 0.000 0.219 22 A C 2.024 179.642 177.584 0.056 0.000 1.163 22 A CA 1.461 53.522 52.037 0.041 0.000 0.646 22 A CB -0.209 18.808 19.000 0.027 0.000 0.806 22 A HN 0.354 nan 8.150 nan 0.000 0.448 23 A N -1.617 121.248 122.820 0.075 0.000 2.345 23 A HA 0.378 4.697 4.320 -0.000 0.000 0.225 23 A C 0.894 178.544 177.584 0.109 0.000 1.243 23 A CA 0.842 52.925 52.037 0.078 0.000 0.875 23 A CB -0.532 18.510 19.000 0.070 0.000 0.929 23 A HN 0.707 nan 8.150 nan 0.000 0.502 24 N N -1.183 117.600 118.700 0.137 0.000 2.886 24 N HA -0.162 4.578 4.740 -0.000 0.000 0.204 24 N C -0.423 175.275 175.510 0.313 0.000 0.998 24 N CA 1.578 54.744 53.050 0.193 0.000 1.114 24 N CB -1.355 37.236 38.487 0.172 0.000 0.964 24 N HN 0.253 nan 8.380 nan 0.000 0.581 25 K N 1.192 121.743 120.400 0.250 0.000 2.491 25 K HA 0.095 4.415 4.320 -0.000 0.000 0.279 25 K C -0.093 176.715 176.600 0.347 0.000 1.026 25 K CA 0.617 57.052 56.287 0.246 0.000 1.070 25 K CB -0.947 31.627 32.500 0.124 0.000 0.887 25 K HN 0.435 nan 8.250 nan 0.000 0.481 26 F N 1.338 121.379 119.950 0.153 0.000 2.495 26 F HA 0.557 5.084 4.527 -0.000 0.000 0.327 26 F C -2.562 173.322 175.800 0.140 0.000 1.103 26 F CA -3.264 54.835 58.000 0.165 0.000 0.949 26 F CB 1.267 40.394 39.000 0.212 0.000 1.142 26 F HN 0.241 nan 8.300 nan 0.000 0.457 27 P HA 0.453 nan 4.420 nan 0.000 0.272 27 P C -0.931 176.400 177.300 0.053 0.000 1.254 27 P CA 0.144 63.348 63.100 0.174 0.000 0.795 27 P CB 0.926 32.805 31.700 0.299 0.000 1.022 28 A N 0.244 123.034 122.820 -0.050 0.000 2.550 28 A HA 0.620 4.940 4.320 -0.000 0.000 0.295 28 A C -1.601 175.955 177.584 -0.046 0.000 1.001 28 A CA -0.425 51.385 52.037 -0.378 0.000 0.660 28 A CB 0.273 19.260 19.000 -0.021 0.000 1.308 28 A HN 0.443 nan 8.150 nan 0.000 0.426 29 I N -1.162 119.414 120.570 0.010 0.000 2.769 29 I HA 0.825 4.995 4.170 -0.000 0.000 0.298 29 I C -0.905 175.487 176.117 0.460 0.000 1.128 29 I CA -0.974 60.499 61.300 0.289 0.000 1.031 29 I CB 2.082 40.271 38.000 0.316 0.000 1.235 29 I HN 0.535 nan 8.210 nan 0.000 0.423 30 I N 4.224 125.077 120.570 0.471 0.000 2.493 30 I HA 0.590 4.760 4.170 -0.000 0.000 0.298 30 I C -0.997 175.400 176.117 0.467 0.000 0.998 30 I CA -0.805 60.763 61.300 0.446 0.000 1.137 30 I CB 1.790 39.914 38.000 0.207 0.000 1.310 30 I HN 0.708 nan 8.210 nan 0.000 0.445 31 Y N 2.205 122.573 120.300 0.113 0.000 2.638 31 Y HA 0.884 5.434 4.550 -0.000 0.000 0.335 31 Y C -0.099 175.836 175.900 0.058 0.000 1.155 31 Y CA -1.178 56.964 58.100 0.070 0.000 1.046 31 Y CB 1.831 40.328 38.460 0.062 0.000 1.303 31 Y HN 0.852 nan 8.280 nan 0.000 0.460 32 G N -0.292 108.636 108.800 0.214 0.000 2.357 32 G HA2 0.475 4.434 3.960 -0.000 0.000 0.643 32 G HA3 0.475 4.434 3.960 -0.000 0.000 0.643 32 G C -0.102 174.833 174.900 0.058 0.000 1.358 32 G CA -0.096 45.053 45.100 0.083 0.000 0.986 32 G HN 2.342 nan 8.290 nan 0.000 0.620 33 G N 0.005 108.821 108.800 0.027 0.000 2.578 33 G HA2 0.120 4.080 3.960 -0.000 0.000 0.275 33 G HA3 0.120 4.080 3.960 -0.000 0.000 0.275 33 G C 0.784 175.704 174.900 0.033 0.000 1.271 33 G CA 1.382 46.494 45.100 0.020 0.000 0.941 33 G HN 2.212 nan 8.290 nan 0.000 0.564 34 K N 0.989 121.404 120.400 0.025 0.000 2.387 34 K HA 0.342 4.662 4.320 -0.000 0.000 0.198 34 K C 0.751 177.368 176.600 0.029 0.000 1.022 34 K CA 1.157 57.459 56.287 0.026 0.000 1.128 34 K CB 0.113 32.622 32.500 0.016 0.000 0.853 34 K HN 0.932 nan 8.250 nan 0.000 0.523 35 E N 0.659 120.880 120.200 0.035 0.000 2.166 35 E HA 0.612 4.962 4.350 -0.000 0.000 0.275 35 E C -0.621 176.009 176.600 0.051 0.000 0.941 35 E CA -1.242 55.178 56.400 0.033 0.000 0.784 35 E CB 1.452 31.166 29.700 0.023 0.000 1.115 35 E HN 0.087 nan 8.360 nan 0.000 0.399 36 A N 4.291 127.136 122.820 0.041 0.000 2.583 36 A HA 0.143 4.463 4.320 -0.000 0.000 0.231 36 A C -1.966 175.657 177.584 0.066 0.000 1.065 36 A CA -0.734 51.330 52.037 0.044 0.000 0.760 36 A CB -0.695 18.321 19.000 0.027 0.000 1.001 36 A HN 0.552 nan 8.150 nan 0.000 0.509 37 P HA 0.164 nan 4.420 nan 0.000 0.266 37 P C -0.734 176.622 177.300 0.093 0.000 1.193 37 P CA 0.131 63.299 63.100 0.113 0.000 0.770 37 P CB 0.282 32.019 31.700 0.062 0.000 0.836 38 L N 2.586 123.879 121.223 0.117 0.000 2.319 38 L HA 0.606 4.946 4.340 -0.000 0.000 0.281 38 L C -0.481 176.450 176.870 0.101 0.000 1.005 38 L CA -0.811 54.076 54.840 0.079 0.000 0.828 38 L CB 0.792 42.875 42.059 0.040 0.000 1.227 38 L HN 0.361 nan 8.230 nan 0.000 0.415 39 A N 7.346 130.213 122.820 0.077 0.000 2.376 39 A HA 0.580 4.900 4.320 -0.000 0.000 0.298 39 A C -0.005 177.603 177.584 0.039 0.000 1.271 39 A CA -0.389 51.695 52.037 0.078 0.000 0.926 39 A CB -0.731 18.312 19.000 0.071 0.000 1.141 39 A HN 0.771 nan 8.150 nan 0.000 0.539 40 I N -0.135 120.449 120.570 0.024 0.000 3.100 40 I HA 0.768 4.938 4.170 -0.000 0.000 0.312 40 I C -0.243 175.834 176.117 -0.066 0.000 1.063 40 I CA -1.008 60.272 61.300 -0.034 0.000 1.031 40 I CB 2.178 40.132 38.000 -0.078 0.000 1.243 40 I HN 0.653 nan 8.210 nan 0.000 0.483 41 E N 2.933 123.063 120.200 -0.116 0.000 2.373 41 E HA 0.502 4.852 4.350 -0.000 0.000 0.251 41 E C -1.653 174.798 176.600 -0.248 0.000 0.923 41 E CA -0.739 55.569 56.400 -0.153 0.000 0.798 41 E CB 1.680 31.356 29.700 -0.039 0.000 1.303 41 E HN 0.460 nan 8.360 nan 0.000 0.412 42 L N 1.490 122.361 121.223 -0.587 0.000 2.454 42 L HA 0.340 4.680 4.340 -0.000 0.000 0.256 42 L C 0.299 177.025 176.870 -0.240 0.000 1.136 42 L CA -0.511 53.999 54.840 -0.550 0.000 0.804 42 L CB 0.441 41.999 42.059 -0.834 0.000 1.181 42 L HN 0.549 nan 8.230 nan 0.000 0.469 43 D N -1.357 119.046 120.400 0.005 0.000 2.295 43 D HA 0.105 4.744 4.640 -0.000 0.000 0.248 43 D C -0.591 175.928 176.300 0.365 0.000 1.154 43 D CA 0.023 54.125 54.000 0.170 0.000 0.857 43 D CB 0.479 41.334 40.800 0.091 0.000 1.117 43 D HN 0.489 nan 8.370 nan 0.000 0.468 44 H N 2.918 122.242 119.070 0.423 0.000 2.508 44 H HA 0.290 4.846 4.556 -0.000 0.000 0.224 44 H C -0.684 174.725 175.328 0.135 0.000 1.723 44 H CA -0.158 56.079 56.048 0.315 0.000 1.251 44 H CB 0.275 30.104 29.762 0.113 0.000 1.627 44 H HN 0.503 nan 8.280 nan 0.000 0.543 45 D N -0.508 119.947 120.400 0.091 0.000 2.520 45 D HA 0.023 4.663 4.640 -0.000 0.000 0.386 45 D C 0.946 177.258 176.300 0.019 0.000 1.267 45 D CA 0.083 54.130 54.000 0.078 0.000 0.958 45 D CB 0.527 41.383 40.800 0.094 0.000 1.462 45 D HN 0.150 nan 8.370 nan 0.000 0.438 46 K N -0.465 119.934 120.400 -0.002 0.000 2.606 46 K HA 0.197 4.517 4.320 -0.000 0.000 0.199 46 K C 1.665 178.245 176.600 -0.033 0.000 1.403 46 K CA 0.589 56.868 56.287 -0.013 0.000 1.011 46 K CB 0.229 32.733 32.500 0.005 0.000 1.623 46 K HN -0.041 nan 8.250 nan 0.000 0.512 47 V N 3.076 122.988 119.914 -0.003 0.000 2.568 47 V HA -0.244 3.876 4.120 -0.000 0.000 0.253 47 V C 2.553 178.540 176.094 -0.179 0.000 1.072 47 V CA 1.762 64.077 62.300 0.025 0.000 1.084 47 V CB -0.659 31.254 31.823 0.150 0.000 0.676 47 V HN 0.333 nan 8.190 nan 0.000 0.469 48 M N 1.185 120.619 119.600 -0.277 0.000 2.065 48 M HA -0.269 4.211 4.480 -0.000 0.000 0.259 48 M C 2.015 178.194 176.300 -0.202 0.000 1.069 48 M CA 2.582 57.713 55.300 -0.282 0.000 1.110 48 M CB -0.366 32.168 32.600 -0.110 0.000 1.328 48 M HN 0.422 nan 8.290 nan 0.000 0.405 49 N N -0.206 118.408 118.700 -0.143 0.000 2.309 49 N HA -0.070 4.670 4.740 -0.000 0.000 0.182 49 N C 1.544 176.941 175.510 -0.188 0.000 1.018 49 N CA 1.612 54.584 53.050 -0.131 0.000 0.876 49 N CB -0.231 38.200 38.487 -0.093 0.000 0.972 49 N HN 0.431 nan 8.380 nan 0.000 0.434 50 M N 0.449 119.914 119.600 -0.225 0.000 2.156 50 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 50 M C 2.103 177.985 176.300 -0.698 0.000 1.067 50 M CA 1.163 56.312 55.300 -0.252 0.000 1.131 50 M CB -0.313 32.314 32.600 0.045 0.000 1.368 50 M HN 0.218 nan 8.290 nan 0.000 0.416 51 Q N 0.599 119.751 119.800 -1.079 0.000 2.439 51 Q HA -0.057 4.283 4.340 -0.000 0.000 0.211 51 Q C 1.800 177.388 176.000 -0.687 0.000 0.978 51 Q CA 1.233 56.032 55.803 -1.673 0.000 0.897 51 Q CB -0.442 27.695 28.738 -1.002 0.000 0.956 51 Q HN 0.485 nan 8.270 nan 0.000 0.483 52 A N 1.646 124.252 122.820 -0.356 0.000 1.933 52 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 52 A C 0.881 178.466 177.584 0.001 0.000 1.175 52 A CA 0.872 52.842 52.037 -0.112 0.000 0.628 52 A CB -0.222 18.720 19.000 -0.096 0.000 0.814 52 A HN 0.324 nan 8.150 nan 0.000 0.444 53 K N -0.393 120.010 120.400 0.006 0.000 2.436 53 K HA 0.341 4.661 4.320 -0.000 0.000 0.275 53 K C 1.277 178.056 176.600 0.299 0.000 0.999 53 K CA 0.114 56.494 56.287 0.156 0.000 0.980 53 K CB 0.646 33.289 32.500 0.238 0.000 0.919 53 K HN 0.268 nan 8.250 nan 0.000 0.484 54 A N 3.608 126.592 122.820 0.272 0.000 1.908 54 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 54 A C 1.685 179.473 177.584 0.341 0.000 1.181 54 A CA 1.663 53.897 52.037 0.327 0.000 0.627 54 A CB -0.454 18.657 19.000 0.185 0.000 0.818 54 A HN 0.935 nan 8.150 nan 0.000 0.445 55 E N -1.409 118.944 120.200 0.254 0.000 2.169 55 E HA -0.274 4.076 4.350 -0.000 0.000 0.202 55 E C 1.688 178.381 176.600 0.155 0.000 1.016 55 E CA 1.459 57.974 56.400 0.193 0.000 0.817 55 E CB -0.391 29.449 29.700 0.233 0.000 0.736 55 E HN 0.684 nan 8.360 nan 0.000 0.462 56 F N 0.477 120.431 119.950 0.007 0.000 2.065 56 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 56 F C 1.720 177.318 175.800 -0.337 0.000 1.112 56 F CA 1.668 59.549 58.000 -0.199 0.000 1.212 56 F CB -0.248 38.545 39.000 -0.345 0.000 0.975 56 F HN 0.024 nan 8.300 nan 0.000 0.476 57 Y N -1.623 118.826 120.300 0.247 0.000 2.490 57 Y HA 0.191 4.741 4.550 -0.000 0.000 0.281 57 Y C 0.932 176.863 175.900 0.053 0.000 1.174 57 Y CA 0.369 58.543 58.100 0.123 0.000 1.295 57 Y CB -0.076 38.465 38.460 0.134 0.000 1.062 57 Y HN -0.121 nan 8.280 nan 0.000 0.522 58 S N 0.243 116.029 115.700 0.144 0.000 2.801 58 S HA 0.183 4.652 4.470 -0.000 0.000 0.236 58 S C -0.657 173.966 174.600 0.039 0.000 0.852 58 S CA -0.592 57.672 58.200 0.106 0.000 1.089 58 S CB 0.432 63.716 63.200 0.141 0.000 1.376 58 S HN 0.396 nan 8.310 nan 0.000 0.470 59 E N 1.403 121.584 120.200 -0.031 0.000 3.260 59 E HA 0.107 4.457 4.350 -0.000 0.000 0.328 59 E C -0.730 175.764 176.600 -0.177 0.000 1.112 59 E CA -0.557 55.792 56.400 -0.086 0.000 0.898 59 E CB 0.890 30.541 29.700 -0.081 0.000 1.191 59 E HN 0.205 nan 8.360 nan 0.000 0.480 60 V N 1.854 121.665 119.914 -0.172 0.000 2.694 60 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 60 V C -0.210 175.703 176.094 -0.302 0.000 1.054 60 V CA 0.124 62.302 62.300 -0.203 0.000 1.161 60 V CB -0.016 31.719 31.823 -0.147 0.000 0.916 60 V HN 0.458 nan 8.190 nan 0.000 0.490 61 L N 4.572 125.595 121.223 -0.334 0.000 2.362 61 L HA 0.772 5.112 4.340 -0.000 0.000 0.271 61 L C 0.275 176.945 176.870 -0.333 0.000 1.002 61 L CA -0.252 54.327 54.840 -0.434 0.000 0.818 61 L CB 2.507 44.272 42.059 -0.491 0.000 1.298 61 L HN 0.952 nan 8.230 nan 0.000 0.420 62 T N -0.106 114.267 114.554 -0.301 0.000 2.930 62 T HA 0.648 4.997 4.350 -0.000 0.000 0.313 62 T C -0.437 174.164 174.700 -0.165 0.000 1.019 62 T CA -0.363 61.616 62.100 -0.202 0.000 1.004 62 T CB 0.224 69.004 68.868 -0.147 0.000 0.987 62 T HN 0.324 nan 8.240 nan 0.000 0.456 63 I N 2.938 123.399 120.570 -0.182 0.000 2.291 63 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 63 I C 0.163 176.213 176.117 -0.111 0.000 1.064 63 I CA -1.131 60.069 61.300 -0.168 0.000 1.269 63 I CB 1.054 38.901 38.000 -0.254 0.000 1.418 63 I HN 0.364 nan 8.210 nan 0.000 0.485 64 V N 7.943 127.818 119.914 -0.066 0.000 2.403 64 V HA 0.072 4.192 4.120 -0.000 0.000 0.265 64 V C 0.345 176.403 176.094 -0.060 0.000 1.034 64 V CA -0.055 62.214 62.300 -0.052 0.000 1.036 64 V CB 0.531 32.338 31.823 -0.026 0.000 1.032 64 V HN 0.436 nan 8.190 nan 0.000 0.478 65 V N 5.606 125.478 119.914 -0.070 0.000 2.448 65 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 65 V C 0.356 176.420 176.094 -0.050 0.000 1.025 65 V CA -0.522 61.735 62.300 -0.071 0.000 0.859 65 V CB 1.336 33.106 31.823 -0.087 0.000 0.988 65 V HN 0.987 nan 8.190 nan 0.000 0.431 66 D N 4.389 124.766 120.400 -0.038 0.000 4.100 66 D HA -0.238 4.402 4.640 -0.000 0.000 0.138 66 D C 1.306 177.591 176.300 -0.024 0.000 0.819 66 D CA 1.857 55.841 54.000 -0.027 0.000 1.117 66 D CB -1.090 39.695 40.800 -0.025 0.000 0.537 66 D HN 0.828 nan 8.370 nan 0.000 0.539 67 G N 0.956 109.742 108.800 -0.023 0.000 2.781 67 G HA2 0.166 4.126 3.960 -0.000 0.000 0.208 67 G HA3 0.166 4.126 3.960 -0.000 0.000 0.208 67 G C 0.516 175.401 174.900 -0.025 0.000 1.099 67 G CA 0.725 45.812 45.100 -0.021 0.000 0.776 67 G HN 0.581 nan 8.290 nan 0.000 0.532 68 K N 0.319 120.701 120.400 -0.030 0.000 2.132 68 K HA 0.589 4.909 4.320 -0.000 0.000 0.240 68 K C -0.744 175.829 176.600 -0.046 0.000 1.036 68 K CA -0.426 55.840 56.287 -0.034 0.000 0.888 68 K CB 1.197 33.676 32.500 -0.034 0.000 1.071 68 K HN 0.063 nan 8.250 nan 0.000 0.502 69 E N 0.715 120.884 120.200 -0.051 0.000 2.308 69 E HA 0.385 4.735 4.350 -0.000 0.000 0.275 69 E C -1.655 174.899 176.600 -0.077 0.000 0.890 69 E CA -0.678 55.682 56.400 -0.066 0.000 0.754 69 E CB 1.442 31.108 29.700 -0.056 0.000 1.207 69 E HN 0.596 nan 8.360 nan 0.000 0.426 70 I N 3.722 124.229 120.570 -0.106 0.000 2.478 70 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 70 I C -0.500 175.529 176.117 -0.146 0.000 1.042 70 I CA -0.882 60.349 61.300 -0.114 0.000 1.067 70 I CB 1.969 39.894 38.000 -0.126 0.000 1.233 70 I HN 0.330 nan 8.210 nan 0.000 0.431 71 K N 6.538 126.862 120.400 -0.126 0.000 2.276 71 K HA 0.577 4.897 4.320 -0.000 0.000 0.285 71 K C -0.608 175.905 176.600 -0.146 0.000 1.062 71 K CA -0.379 55.822 56.287 -0.144 0.000 0.918 71 K CB 1.038 33.466 32.500 -0.119 0.000 1.055 71 K HN 0.546 nan 8.250 nan 0.000 0.477 72 V N 0.415 120.215 119.914 -0.190 0.000 3.156 72 V HA 0.707 4.827 4.120 -0.000 0.000 0.311 72 V C -1.403 174.597 176.094 -0.157 0.000 1.208 72 V CA -1.028 61.173 62.300 -0.164 0.000 1.063 72 V CB 1.849 33.550 31.823 -0.204 0.000 1.098 72 V HN 0.641 nan 8.190 nan 0.000 0.452 73 K N 0.927 121.272 120.400 -0.092 0.000 2.375 73 K HA 0.840 5.160 4.320 -0.000 0.000 0.249 73 K C -0.461 176.156 176.600 0.029 0.000 0.942 73 K CA 0.028 56.270 56.287 -0.074 0.000 0.806 73 K CB 1.887 34.347 32.500 -0.067 0.000 1.227 73 K HN 1.394 nan 8.250 nan 0.000 0.430 74 A N 3.458 126.293 122.820 0.025 0.000 2.410 74 A HA 0.187 4.507 4.320 -0.000 0.000 0.292 74 A C 0.450 178.038 177.584 0.007 0.000 1.232 74 A CA -0.048 52.045 52.037 0.094 0.000 0.893 74 A CB 0.331 19.328 19.000 -0.004 0.000 1.131 74 A HN 0.825 nan 8.150 nan 0.000 0.530 75 Q N 2.512 122.255 119.800 -0.096 0.000 2.010 75 Q HA 0.072 4.412 4.340 -0.000 0.000 0.215 75 Q C -0.158 175.799 176.000 -0.073 0.000 0.984 75 Q CA 1.325 57.054 55.803 -0.123 0.000 0.853 75 Q CB 0.220 28.790 28.738 -0.281 0.000 0.922 75 Q HN 0.713 nan 8.270 nan 0.000 0.478 76 D N -0.027 120.321 120.400 -0.087 0.000 2.332 76 D HA 0.396 5.035 4.640 -0.000 0.000 0.252 76 D C -1.029 175.249 176.300 -0.038 0.000 1.050 76 D CA -0.397 53.599 54.000 -0.008 0.000 0.970 76 D CB 2.055 42.894 40.800 0.064 0.000 1.141 76 D HN 0.164 nan 8.370 nan 0.000 0.485 77 V N 0.701 120.634 119.914 0.032 0.000 2.577 77 V HA 0.121 4.240 4.120 -0.000 0.000 0.294 77 V C -1.511 174.626 176.094 0.072 0.000 1.052 77 V CA -0.548 61.786 62.300 0.057 0.000 0.891 77 V CB 1.421 33.347 31.823 0.172 0.000 1.017 77 V HN 0.407 nan 8.190 nan 0.000 0.436 78 Q N 6.959 126.818 119.800 0.098 0.000 2.503 78 Q HA 0.394 4.734 4.340 -0.000 0.000 0.227 78 Q C 0.268 176.290 176.000 0.037 0.000 1.109 78 Q CA -0.452 55.411 55.803 0.100 0.000 0.922 78 Q CB 0.934 29.785 28.738 0.188 0.000 1.249 78 Q HN 0.844 nan 8.270 nan 0.000 0.530 79 R N 0.802 121.278 120.500 -0.040 0.000 2.649 79 R HA 0.298 4.638 4.340 -0.000 0.000 0.270 79 R C -0.434 175.781 176.300 -0.143 0.000 1.105 79 R CA -0.683 55.307 56.100 -0.183 0.000 1.193 79 R CB 0.535 30.737 30.300 -0.164 0.000 1.120 79 R HN 0.416 nan 8.270 nan 0.000 0.561 80 H N 0.312 119.334 119.070 -0.081 0.000 2.548 80 H HA 0.154 4.710 4.556 -0.000 0.000 0.331 80 H C -1.831 173.388 175.328 -0.182 0.000 1.093 80 H CA -2.853 53.144 56.048 -0.084 0.000 1.367 80 H CB 1.003 30.759 29.762 -0.009 0.000 1.455 80 H HN 0.523 nan 8.280 nan 0.000 0.519 81 P HA 0.098 nan 4.420 nan 0.000 0.258 81 P C -0.122 176.809 177.300 -0.613 0.000 1.416 81 P CA 0.468 63.275 63.100 -0.490 0.000 0.927 81 P CB 0.125 31.447 31.700 -0.631 0.000 1.444 82 Y N -0.727 119.603 120.300 0.052 0.000 2.652 82 Y HA 0.341 4.891 4.550 -0.000 0.000 0.274 82 Y C 1.127 177.048 175.900 0.036 0.000 1.148 82 Y CA -0.400 57.721 58.100 0.034 0.000 1.219 82 Y CB 0.890 39.369 38.460 0.031 0.000 1.337 82 Y HN -0.253 nan 8.280 nan 0.000 0.490 83 K N 2.628 123.156 120.400 0.214 0.000 2.463 83 K HA 0.285 4.605 4.320 -0.000 0.000 0.255 83 K C -2.581 174.024 176.600 0.008 0.000 0.942 83 K CA -2.150 54.218 56.287 0.136 0.000 0.814 83 K CB 1.899 34.513 32.500 0.190 0.000 1.122 83 K HN -0.209 nan 8.250 nan 0.000 0.425 84 P HA -0.075 nan 4.420 nan 0.000 0.245 84 P C -0.326 176.790 177.300 -0.306 0.000 1.212 84 P CA 0.247 63.251 63.100 -0.161 0.000 0.774 84 P CB 0.141 31.792 31.700 -0.080 0.000 0.999 85 K N 0.914 121.042 120.400 -0.454 0.000 2.494 85 K HA 0.043 4.363 4.320 -0.000 0.000 0.273 85 K C -0.091 175.764 176.600 -1.242 0.000 0.970 85 K CA 0.191 55.936 56.287 -0.903 0.000 0.963 85 K CB 0.164 32.191 32.500 -0.788 0.000 0.913 85 K HN -0.008 nan 8.250 nan 0.000 0.502 86 L N 2.089 122.683 121.223 -1.049 0.000 2.331 86 L HA 0.257 4.596 4.340 -0.000 0.000 0.268 86 L C 0.544 177.259 176.870 -0.258 0.000 1.015 86 L CA -0.610 53.853 54.840 -0.629 0.000 0.807 86 L CB 1.659 43.472 42.059 -0.410 0.000 1.293 86 L HN 0.846 nan 8.230 nan 0.000 0.451 87 Q N -1.275 118.612 119.800 0.145 0.000 2.101 87 Q HA 0.259 4.599 4.340 -0.000 0.000 0.236 87 Q C -0.192 176.051 176.000 0.405 0.000 0.772 87 Q CA -0.261 55.765 55.803 0.371 0.000 0.944 87 Q CB 0.767 29.742 28.738 0.396 0.000 1.171 87 Q HN 0.670 nan 8.270 nan 0.000 0.463 88 H N -0.731 118.504 119.070 0.275 0.000 3.043 88 H HA 0.649 5.205 4.556 -0.000 0.000 0.317 88 H C -2.181 173.257 175.328 0.183 0.000 1.321 88 H CA -0.762 55.422 56.048 0.227 0.000 1.243 88 H CB 1.447 31.288 29.762 0.131 0.000 1.924 88 H HN 0.221 nan 8.280 nan 0.000 0.527 89 I N 3.034 123.228 120.570 -0.626 0.000 2.685 89 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 89 I C -1.498 174.132 176.117 -0.813 0.000 1.292 89 I CA -0.431 60.596 61.300 -0.455 0.000 1.050 89 I CB 1.717 39.575 38.000 -0.237 0.000 1.301 89 I HN 0.722 nan 8.210 nan 0.000 0.425 90 D N 7.453 127.598 120.400 -0.425 0.000 2.264 90 D HA 0.472 5.112 4.640 -0.000 0.000 0.250 90 D C -1.380 174.506 176.300 -0.690 0.000 1.113 90 D CA 0.614 54.510 54.000 -0.174 0.000 0.871 90 D CB 0.945 41.884 40.800 0.231 0.000 1.167 90 D HN 0.209 nan 8.370 nan 0.000 0.447 91 F N 1.189 121.070 119.950 -0.116 0.000 2.529 91 F HA 0.471 4.998 4.527 -0.000 0.000 0.320 91 F C -0.307 175.204 175.800 -0.481 0.000 1.118 91 F CA -1.174 56.682 58.000 -0.240 0.000 0.915 91 F CB 1.453 40.368 39.000 -0.142 0.000 1.161 91 F HN 0.003 nan 8.300 nan 0.000 0.445 92 V N 3.415 123.190 119.914 -0.231 0.000 2.384 92 V HA 0.385 4.505 4.120 -0.000 0.000 0.287 92 V C 0.041 176.075 176.094 -0.100 0.000 1.020 92 V CA -1.154 60.981 62.300 -0.276 0.000 0.850 92 V CB 1.651 33.279 31.823 -0.325 0.000 0.987 92 V HN 0.642 nan 8.190 nan 0.000 0.436 93 R N 3.587 124.051 120.500 -0.060 0.000 2.543 93 R HA 0.426 4.766 4.340 -0.000 0.000 0.348 93 R C 0.137 176.404 176.300 -0.055 0.000 0.981 93 R CA 0.310 56.379 56.100 -0.050 0.000 1.019 93 R CB 0.013 30.296 30.300 -0.028 0.000 0.944 93 R HN 0.816 nan 8.270 nan 0.000 0.425 94 A N 0.000 122.778 122.820 -0.071 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 94 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486