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 1vt2_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 0.000 176.204 176.300 -0.160 0.000 1.140 1 M CA 0.000 55.144 55.300 -0.261 0.000 0.988 1 M CB 0.000 32.479 32.600 -0.202 0.000 1.302 2 F N 0.412 120.291 119.950 -0.118 0.000 2.685 2 F HA -0.120 4.407 4.527 -0.000 0.000 0.336 2 F C 0.301 175.994 175.800 -0.179 0.000 1.061 2 F CA 1.297 59.186 58.000 -0.184 0.000 1.118 2 F CB -2.067 36.785 39.000 -0.246 0.000 1.436 2 F HN 0.663 nan 8.300 nan 0.000 0.816 3 T N -0.122 114.451 114.554 0.031 0.000 2.885 3 T HA 0.945 5.295 4.350 -0.000 0.000 0.285 3 T C -0.143 174.530 174.700 -0.045 0.000 1.019 3 T CA -0.817 61.263 62.100 -0.034 0.000 1.010 3 T CB 2.933 71.778 68.868 -0.038 0.000 1.022 3 T HN 0.311 nan 8.240 nan 0.000 0.466 4 I N 1.438 121.957 120.570 -0.085 0.000 2.827 4 I HA 0.422 4.592 4.170 -0.000 0.000 0.298 4 I C -0.623 175.444 176.117 -0.084 0.000 1.235 4 I CA -1.220 60.035 61.300 -0.075 0.000 1.021 4 I CB 2.444 40.388 38.000 -0.095 0.000 1.259 4 I HN 0.680 nan 8.210 nan 0.000 0.427 5 N N 2.898 121.564 118.700 -0.057 0.000 2.529 5 N HA 0.722 5.462 4.740 -0.000 0.000 0.278 5 N C -1.037 174.429 175.510 -0.074 0.000 1.146 5 N CA -0.052 52.963 53.050 -0.058 0.000 0.980 5 N CB 1.304 39.771 38.487 -0.034 0.000 1.124 5 N HN 0.839 nan 8.380 nan 0.000 0.458 6 A N 1.996 124.767 122.820 -0.080 0.000 2.540 6 A HA 0.463 4.783 4.320 -0.000 0.000 0.297 6 A C -1.190 176.354 177.584 -0.068 0.000 1.056 6 A CA -0.843 51.140 52.037 -0.090 0.000 0.700 6 A CB 1.135 20.058 19.000 -0.127 0.000 1.280 6 A HN 0.665 nan 8.150 nan 0.000 0.398 7 E N 0.482 120.648 120.200 -0.058 0.000 2.281 7 E HA 0.554 4.904 4.350 -0.000 0.000 0.257 7 E C 0.044 176.623 176.600 -0.035 0.000 0.971 7 E CA -0.793 55.583 56.400 -0.040 0.000 0.839 7 E CB 1.838 31.521 29.700 -0.029 0.000 1.238 7 E HN 0.908 nan 8.360 nan 0.000 0.412 8 V N -0.808 119.092 119.914 -0.023 0.000 2.686 8 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 8 V C 0.083 176.170 176.094 -0.011 0.000 1.055 8 V CA -0.638 61.654 62.300 -0.015 0.000 1.050 8 V CB 0.219 32.037 31.823 -0.009 0.000 0.984 8 V HN 0.646 nan 8.190 nan 0.000 0.482 9 R N 3.427 123.924 120.500 -0.005 0.000 2.387 9 R HA 0.508 4.848 4.340 -0.000 0.000 0.314 9 R C 0.164 176.467 176.300 0.006 0.000 0.958 9 R CA -0.747 55.353 56.100 0.000 0.000 0.846 9 R CB 1.380 31.681 30.300 0.002 0.000 1.147 9 R HN 0.899 nan 8.270 nan 0.000 0.447 10 K N 2.274 122.678 120.400 0.006 0.000 2.469 10 K HA 0.136 4.456 4.320 -0.000 0.000 0.201 10 K C -0.709 175.896 176.600 0.009 0.000 1.028 10 K CA 0.064 56.355 56.287 0.007 0.000 1.170 10 K CB 0.382 32.885 32.500 0.005 0.000 0.874 10 K HN 0.696 nan 8.250 nan 0.000 0.507 11 E N 0.613 120.820 120.200 0.011 0.000 2.456 11 E HA 0.193 4.543 4.350 -0.000 0.000 0.276 11 E C -1.236 175.373 176.600 0.015 0.000 0.981 11 E CA -1.094 55.313 56.400 0.013 0.000 0.814 11 E CB 1.682 31.390 29.700 0.014 0.000 1.382 11 E HN 0.256 nan 8.360 nan 0.000 0.459 12 Q N -0.843 118.966 119.800 0.014 0.000 2.707 12 Q HA 0.669 5.009 4.340 -0.000 0.000 0.307 12 Q C -0.037 175.968 176.000 0.009 0.000 0.934 12 Q CA -0.370 55.441 55.803 0.013 0.000 0.753 12 Q CB 1.064 29.808 28.738 0.011 0.000 1.478 12 Q HN 0.824 nan 8.270 nan 0.000 0.458 13 G N 0.358 109.159 108.800 0.003 0.000 2.828 13 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.463 13 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.463 13 G C 0.256 175.157 174.900 0.001 0.000 1.394 13 G CA 0.129 45.227 45.100 -0.004 0.000 0.862 13 G HN 0.978 nan 8.290 nan 0.000 0.540 14 K N 0.125 120.524 120.400 -0.002 0.000 2.015 14 K HA -0.177 4.143 4.320 -0.000 0.000 0.220 14 K C 2.691 179.301 176.600 0.017 0.000 1.055 14 K CA 3.017 59.308 56.287 0.007 0.000 0.951 14 K CB -1.127 31.375 32.500 0.005 0.000 0.725 14 K HN 1.388 nan 8.250 nan 0.000 0.449 15 G N 0.318 109.126 108.800 0.015 0.000 2.940 15 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.215 15 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.215 15 G C 1.582 176.497 174.900 0.025 0.000 1.322 15 G CA 2.252 47.363 45.100 0.018 0.000 0.781 15 G HN 0.612 nan 8.290 nan 0.000 0.728 16 A N -0.662 122.172 122.820 0.023 0.000 1.892 16 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 16 A C 2.703 180.309 177.584 0.037 0.000 1.188 16 A CA 2.801 54.854 52.037 0.027 0.000 0.631 16 A CB -1.017 17.996 19.000 0.022 0.000 0.822 16 A HN 0.587 nan 8.150 nan 0.000 0.447 17 S N -1.227 114.496 115.700 0.038 0.000 2.442 17 S HA -0.114 4.356 4.470 -0.000 0.000 0.236 17 S C 2.036 176.679 174.600 0.071 0.000 1.007 17 S CA 1.205 59.436 58.200 0.052 0.000 0.965 17 S CB -0.327 62.902 63.200 0.049 0.000 0.773 17 S HN 0.608 nan 8.310 nan 0.000 0.504 18 R N 0.296 120.833 120.500 0.063 0.000 2.153 18 R HA 0.159 4.499 4.340 -0.000 0.000 0.218 18 R C 1.914 178.261 176.300 0.078 0.000 1.072 18 R CA 0.725 56.871 56.100 0.076 0.000 0.990 18 R CB -0.050 30.287 30.300 0.061 0.000 0.889 18 R HN 0.333 nan 8.270 nan 0.000 0.452 19 R N 0.491 121.029 120.500 0.062 0.000 2.328 19 R HA 0.041 4.381 4.340 -0.000 0.000 0.200 19 R C 1.353 177.693 176.300 0.067 0.000 0.983 19 R CA 0.374 56.508 56.100 0.058 0.000 1.062 19 R CB 0.017 30.343 30.300 0.043 0.000 0.956 19 R HN 0.234 nan 8.270 nan 0.000 0.479 20 L N -0.194 121.080 121.223 0.085 0.000 2.276 20 L HA 0.068 4.408 4.340 -0.000 0.000 0.194 20 L C 2.310 179.271 176.870 0.150 0.000 1.099 20 L CA 0.479 55.379 54.840 0.100 0.000 0.800 20 L CB -0.396 41.717 42.059 0.091 0.000 0.994 20 L HN 0.025 nan 8.230 nan 0.000 0.475 21 R N 0.813 121.428 120.500 0.191 0.000 2.112 21 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 21 R C 2.228 178.645 176.300 0.194 0.000 1.137 21 R CA 1.700 57.969 56.100 0.281 0.000 0.944 21 R CB -0.809 29.657 30.300 0.277 0.000 0.857 21 R HN 0.381 nan 8.270 nan 0.000 0.435 22 A N 0.665 123.561 122.820 0.127 0.000 2.131 22 A HA -0.010 4.310 4.320 -0.000 0.000 0.220 22 A C 1.541 179.164 177.584 0.065 0.000 1.158 22 A CA 1.575 53.660 52.037 0.080 0.000 0.665 22 A CB -0.115 18.925 19.000 0.067 0.000 0.795 22 A HN 0.406 nan 8.150 nan 0.000 0.460 23 A N -1.176 121.693 122.820 0.083 0.000 2.812 23 A HA 0.507 4.827 4.320 -0.000 0.000 0.294 23 A C 0.437 178.073 177.584 0.087 0.000 1.014 23 A CA 0.171 52.248 52.037 0.067 0.000 1.024 23 A CB -0.672 18.361 19.000 0.055 0.000 1.162 23 A HN 0.537 nan 8.150 nan 0.000 0.511 24 N N -0.726 118.041 118.700 0.111 0.000 2.900 24 N HA -0.220 4.520 4.740 -0.000 0.000 0.240 24 N C 0.437 176.067 175.510 0.199 0.000 0.953 24 N CA 1.817 54.948 53.050 0.135 0.000 0.950 24 N CB -0.991 37.542 38.487 0.077 0.000 1.102 24 N HN 0.697 nan 8.380 nan 0.000 0.593 25 K N 0.174 120.686 120.400 0.186 0.000 2.627 25 K HA 0.669 4.989 4.320 -0.000 0.000 0.269 25 K C -0.320 176.439 176.600 0.264 0.000 1.029 25 K CA -0.276 56.115 56.287 0.174 0.000 1.026 25 K CB 0.713 33.269 32.500 0.093 0.000 1.350 25 K HN 0.133 nan 8.250 nan 0.000 0.506 26 F N 0.152 120.097 119.950 -0.008 0.000 2.655 26 F HA 0.259 4.786 4.527 0.000 0.000 0.324 26 F C -3.262 172.518 175.800 -0.034 0.000 1.081 26 F CA -1.912 56.032 58.000 -0.094 0.000 1.088 26 F CB 1.269 40.042 39.000 -0.379 0.000 1.327 26 F HN 0.258 nan 8.300 nan 0.000 0.522 27 P HA 0.750 nan 4.420 nan 0.000 0.282 27 P C -1.370 175.823 177.300 -0.179 0.000 1.259 27 P CA -0.273 62.747 63.100 -0.133 0.000 0.826 27 P CB 2.148 33.910 31.700 0.105 0.000 1.064 28 A N 1.026 123.770 122.820 -0.127 0.000 2.571 28 A HA 0.565 4.885 4.320 -0.000 0.000 0.296 28 A C -1.131 176.439 177.584 -0.023 0.000 1.005 28 A CA -0.525 51.385 52.037 -0.212 0.000 0.682 28 A CB 0.063 18.910 19.000 -0.256 0.000 1.292 28 A HN 0.447 nan 8.150 nan 0.000 0.420 29 I N -1.069 119.509 120.570 0.014 0.000 3.133 29 I HA 0.907 5.077 4.170 -0.000 0.000 0.311 29 I C -0.399 175.833 176.117 0.192 0.000 1.072 29 I CA -1.496 59.894 61.300 0.150 0.000 1.015 29 I CB 1.215 39.357 38.000 0.237 0.000 1.233 29 I HN 0.545 nan 8.210 nan 0.000 0.473 30 I N 2.123 122.797 120.570 0.175 0.000 2.569 30 I HA 0.557 4.727 4.170 -0.000 0.000 0.290 30 I C -1.509 174.698 176.117 0.150 0.000 1.088 30 I CA -0.642 60.720 61.300 0.103 0.000 1.047 30 I CB 2.040 40.068 38.000 0.046 0.000 1.237 30 I HN 0.796 nan 8.210 nan 0.000 0.421 31 Y N 3.540 123.883 120.300 0.072 0.000 2.581 31 Y HA 0.938 5.488 4.550 -0.000 0.000 0.337 31 Y C -0.173 175.754 175.900 0.046 0.000 1.108 31 Y CA -0.581 57.549 58.100 0.050 0.000 1.033 31 Y CB 1.479 39.967 38.460 0.046 0.000 1.318 31 Y HN 0.797 nan 8.280 nan 0.000 0.459 32 G N 0.436 109.373 108.800 0.229 0.000 2.480 32 G HA2 0.436 4.396 3.960 -0.000 0.000 0.109 32 G HA3 0.436 4.396 3.960 -0.000 0.000 0.109 32 G C 0.538 175.495 174.900 0.094 0.000 1.172 32 G CA 0.107 45.293 45.100 0.144 0.000 1.091 32 G HN 1.812 nan 8.290 nan 0.000 0.464 33 G N 0.891 109.724 108.800 0.055 0.000 3.025 33 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.529 33 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.529 33 G C 1.376 176.302 174.900 0.043 0.000 0.974 33 G CA 3.580 48.703 45.100 0.040 0.000 0.795 33 G HN 1.752 nan 8.290 nan 0.000 0.992 34 K N -0.250 120.171 120.400 0.035 0.000 2.380 34 K HA 0.316 4.636 4.320 -0.000 0.000 0.200 34 K C 0.974 177.595 176.600 0.034 0.000 1.201 34 K CA 0.414 56.720 56.287 0.032 0.000 0.916 34 K CB 0.128 32.642 32.500 0.022 0.000 1.187 34 K HN 0.585 nan 8.250 nan 0.000 0.498 35 E N 1.933 122.152 120.200 0.032 0.000 2.485 35 E HA 0.044 4.394 4.350 -0.000 0.000 0.266 35 E C -0.096 176.530 176.600 0.043 0.000 1.090 35 E CA -0.063 56.355 56.400 0.031 0.000 0.987 35 E CB 0.278 29.993 29.700 0.026 0.000 0.974 35 E HN 0.421 nan 8.360 nan 0.000 0.455 36 A N 2.932 125.774 122.820 0.037 0.000 2.386 36 A HA 0.234 4.554 4.320 -0.000 0.000 0.246 36 A C -1.911 175.710 177.584 0.062 0.000 1.089 36 A CA -1.133 50.930 52.037 0.042 0.000 0.790 36 A CB -0.381 18.637 19.000 0.029 0.000 1.042 36 A HN 0.430 nan 8.150 nan 0.000 0.497 37 P HA 0.244 nan 4.420 nan 0.000 0.269 37 P C -0.958 176.396 177.300 0.089 0.000 1.209 37 P CA -0.094 63.075 63.100 0.115 0.000 0.776 37 P CB 0.539 32.297 31.700 0.097 0.000 0.876 38 L N 2.176 123.461 121.223 0.104 0.000 2.325 38 L HA 0.665 5.005 4.340 -0.000 0.000 0.278 38 L C -0.541 176.375 176.870 0.077 0.000 1.023 38 L CA -0.778 54.103 54.840 0.067 0.000 0.811 38 L CB 1.434 43.518 42.059 0.042 0.000 1.249 38 L HN 0.515 nan 8.230 nan 0.000 0.431 39 A N 6.693 129.543 122.820 0.050 0.000 2.360 39 A HA 0.693 5.013 4.320 -0.000 0.000 0.309 39 A C -0.453 177.143 177.584 0.019 0.000 1.311 39 A CA -0.525 51.541 52.037 0.050 0.000 0.805 39 A CB 0.002 19.030 19.000 0.047 0.000 1.144 39 A HN 0.658 nan 8.150 nan 0.000 0.486 40 I N -0.952 119.622 120.570 0.006 0.000 3.971 40 I HA 0.850 5.020 4.170 -0.000 0.000 0.253 40 I C -0.404 175.667 176.117 -0.076 0.000 1.103 40 I CA -0.781 60.498 61.300 -0.035 0.000 1.343 40 I CB 1.123 39.090 38.000 -0.055 0.000 1.364 40 I HN 0.694 nan 8.210 nan 0.000 0.444 41 E N 0.281 120.402 120.200 -0.131 0.000 2.427 41 E HA 0.539 4.889 4.350 -0.000 0.000 0.279 41 E C -2.120 174.325 176.600 -0.259 0.000 1.120 41 E CA -0.561 55.698 56.400 -0.236 0.000 0.869 41 E CB 2.118 31.726 29.700 -0.153 0.000 1.393 41 E HN 0.723 nan 8.360 nan 0.000 0.443 42 L N -0.292 120.704 121.223 -0.380 0.000 2.363 42 L HA 0.551 4.891 4.340 -0.000 0.000 0.239 42 L C -0.759 176.110 176.870 -0.002 0.000 1.172 42 L CA -1.003 53.715 54.840 -0.204 0.000 1.126 42 L CB 1.094 43.020 42.059 -0.222 0.000 1.616 42 L HN 0.500 nan 8.230 nan 0.000 0.457 43 D N -1.201 119.295 120.400 0.159 0.000 2.381 43 D HA 0.210 4.850 4.640 -0.000 0.000 0.235 43 D C 0.419 176.939 176.300 0.366 0.000 1.068 43 D CA -0.170 53.965 54.000 0.224 0.000 0.832 43 D CB 1.291 42.176 40.800 0.142 0.000 1.101 43 D HN 0.509 nan 8.370 nan 0.000 0.515 44 H N 2.259 121.501 119.070 0.287 0.000 2.538 44 H HA -0.148 4.408 4.556 -0.000 0.000 0.294 44 H C 0.924 176.276 175.328 0.040 0.000 1.083 44 H CA 1.354 57.482 56.048 0.133 0.000 1.233 44 H CB 0.753 30.548 29.762 0.054 0.000 1.360 44 H HN 0.358 nan 8.280 nan 0.000 0.571 45 D N -0.757 119.772 120.400 0.215 0.000 2.840 45 D HA -0.040 4.600 4.640 -0.000 0.000 0.277 45 D C 1.943 178.319 176.300 0.126 0.000 1.066 45 D CA 0.321 54.397 54.000 0.127 0.000 0.979 45 D CB 0.295 41.148 40.800 0.089 0.000 1.157 45 D HN 0.018 nan 8.370 nan 0.000 0.466 46 K N 0.676 121.156 120.400 0.134 0.000 2.000 46 K HA -0.104 4.216 4.320 -0.000 0.000 0.218 46 K C 1.960 178.655 176.600 0.159 0.000 1.053 46 K CA 1.084 57.447 56.287 0.125 0.000 0.946 46 K CB -0.732 31.834 32.500 0.110 0.000 0.723 46 K HN 0.005 nan 8.250 nan 0.000 0.446 47 V N 0.834 120.876 119.914 0.214 0.000 3.330 47 V HA -0.173 3.947 4.120 -0.000 0.000 0.273 47 V C 1.896 178.126 176.094 0.226 0.000 1.179 47 V CA 1.303 63.773 62.300 0.283 0.000 1.174 47 V CB -0.512 31.576 31.823 0.441 0.000 0.794 47 V HN 0.318 nan 8.190 nan 0.000 0.527 48 M N 0.311 120.000 119.600 0.148 0.000 2.429 48 M HA 0.115 4.595 4.480 -0.000 0.000 0.265 48 M C 1.835 178.198 176.300 0.105 0.000 1.120 48 M CA 1.418 56.770 55.300 0.087 0.000 1.173 48 M CB -0.334 32.300 32.600 0.057 0.000 1.343 48 M HN 0.196 nan 8.290 nan 0.000 0.464 49 N N -0.253 118.519 118.700 0.119 0.000 2.270 49 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 49 N C 1.650 177.268 175.510 0.180 0.000 1.016 49 N CA 1.358 54.481 53.050 0.122 0.000 0.870 49 N CB -0.244 38.304 38.487 0.102 0.000 0.979 49 N HN 0.430 nan 8.380 nan 0.000 0.431 50 M N 0.687 120.423 119.600 0.227 0.000 2.067 50 M HA -0.232 4.248 4.480 -0.000 0.000 0.260 50 M C 2.219 178.795 176.300 0.460 0.000 1.069 50 M CA 1.679 57.160 55.300 0.302 0.000 1.117 50 M CB -0.374 32.333 32.600 0.178 0.000 1.334 50 M HN 0.076 nan 8.290 nan 0.000 0.407 51 Q N 0.859 120.949 119.800 0.484 0.000 2.226 51 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 51 Q C 1.666 177.770 176.000 0.173 0.000 0.975 51 Q CA 2.007 57.919 55.803 0.181 0.000 0.866 51 Q CB -0.716 27.914 28.738 -0.180 0.000 0.915 51 Q HN 0.437 nan 8.270 nan 0.000 0.440 52 A N 0.689 123.606 122.820 0.162 0.000 2.015 52 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 52 A C 0.673 178.349 177.584 0.154 0.000 1.163 52 A CA 0.675 52.786 52.037 0.123 0.000 0.646 52 A CB -0.241 18.817 19.000 0.098 0.000 0.806 52 A HN 0.136 nan 8.150 nan 0.000 0.448 53 K N 0.626 121.159 120.400 0.221 0.000 2.349 53 K HA 0.356 4.676 4.320 -0.000 0.000 0.289 53 K C 1.137 177.895 176.600 0.264 0.000 1.064 53 K CA 0.502 56.937 56.287 0.245 0.000 0.947 53 K CB 0.809 33.513 32.500 0.340 0.000 1.007 53 K HN 0.231 nan 8.250 nan 0.000 0.478 54 A N 4.277 127.212 122.820 0.192 0.000 2.084 54 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 54 A C 1.741 179.465 177.584 0.233 0.000 1.161 54 A CA 1.542 53.680 52.037 0.168 0.000 0.653 54 A CB -0.232 18.830 19.000 0.103 0.000 0.802 54 A HN 0.830 nan 8.150 nan 0.000 0.457 55 E N -1.521 118.852 120.200 0.287 0.000 1.996 55 E HA -0.115 4.235 4.350 -0.000 0.000 0.197 55 E C 1.415 178.236 176.600 0.368 0.000 1.002 55 E CA 0.952 57.558 56.400 0.344 0.000 0.840 55 E CB -0.386 29.587 29.700 0.454 0.000 0.786 55 E HN 0.425 nan 8.360 nan 0.000 0.469 56 F N 0.859 120.816 119.950 0.013 0.000 2.213 56 F HA -0.387 4.140 4.527 -0.000 0.000 0.230 56 F C 1.731 177.356 175.800 -0.291 0.000 1.178 56 F CA 2.198 59.910 58.000 -0.480 0.000 1.774 56 F CB -1.346 37.432 39.000 -0.370 0.000 0.685 56 F HN 0.179 nan 8.300 nan 0.000 0.400 57 Y N 0.514 121.005 120.300 0.319 0.000 2.621 57 Y HA 0.108 4.658 4.550 -0.000 0.000 0.330 57 Y C 2.063 178.040 175.900 0.129 0.000 1.219 57 Y CA 0.661 58.876 58.100 0.191 0.000 1.286 57 Y CB -1.122 37.374 38.460 0.060 0.000 1.053 57 Y HN 0.234 nan 8.280 nan 0.000 0.498 58 S N -0.548 115.304 115.700 0.253 0.000 2.327 58 S HA -0.021 4.449 4.470 -0.000 0.000 0.157 58 S C 1.122 175.813 174.600 0.153 0.000 1.227 58 S CA -0.087 58.234 58.200 0.202 0.000 1.907 58 S CB -0.147 63.198 63.200 0.242 0.000 0.563 58 S HN 0.486 nan 8.310 nan 0.000 0.377 59 E N -0.125 120.172 120.200 0.161 0.000 3.570 59 E HA 0.193 4.543 4.350 -0.000 0.000 0.298 59 E C -0.813 175.838 176.600 0.084 0.000 1.489 59 E CA -0.195 56.274 56.400 0.115 0.000 1.457 59 E CB 0.323 30.094 29.700 0.118 0.000 1.247 59 E HN 0.318 nan 8.360 nan 0.000 0.778 60 V N 3.089 123.038 119.914 0.058 0.000 2.356 60 V HA 0.090 4.210 4.120 -0.000 0.000 0.258 60 V C -0.119 175.978 176.094 0.005 0.000 1.065 60 V CA -0.109 62.206 62.300 0.025 0.000 0.935 60 V CB -0.579 31.250 31.823 0.011 0.000 1.061 60 V HN 0.325 nan 8.190 nan 0.000 0.484 61 L N 3.657 124.853 121.223 -0.045 0.000 2.565 61 L HA 0.352 4.692 4.340 -0.000 0.000 0.275 61 L C 0.893 177.680 176.870 -0.138 0.000 1.137 61 L CA -0.187 54.578 54.840 -0.125 0.000 0.915 61 L CB -0.605 41.260 42.059 -0.324 0.000 1.232 61 L HN 0.658 nan 8.230 nan 0.000 0.473 62 T N 1.083 115.581 114.554 -0.094 0.000 2.738 62 T HA 0.501 4.851 4.350 -0.000 0.000 0.293 62 T C -0.119 174.485 174.700 -0.160 0.000 0.913 62 T CA -0.413 61.620 62.100 -0.112 0.000 1.103 62 T CB 0.437 69.263 68.868 -0.069 0.000 0.880 62 T HN 0.360 nan 8.240 nan 0.000 0.526 63 I N 4.981 125.413 120.570 -0.231 0.000 2.330 63 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 63 I C 0.082 176.083 176.117 -0.193 0.000 1.025 63 I CA -0.792 60.349 61.300 -0.265 0.000 1.197 63 I CB 1.422 39.138 38.000 -0.474 0.000 1.358 63 I HN 0.511 nan 8.210 nan 0.000 0.467 64 V N 7.236 127.068 119.914 -0.135 0.000 2.637 64 V HA 0.377 4.497 4.120 -0.000 0.000 0.296 64 V C -0.006 176.031 176.094 -0.094 0.000 1.046 64 V CA -0.245 61.996 62.300 -0.099 0.000 1.066 64 V CB 1.453 33.233 31.823 -0.072 0.000 0.968 64 V HN 0.509 nan 8.190 nan 0.000 0.483 65 V N 4.042 123.908 119.914 -0.079 0.000 2.655 65 V HA 0.488 4.608 4.120 -0.000 0.000 0.301 65 V C -0.593 175.473 176.094 -0.048 0.000 1.082 65 V CA -0.659 61.601 62.300 -0.067 0.000 0.899 65 V CB 1.683 33.461 31.823 -0.075 0.000 1.014 65 V HN 0.952 nan 8.190 nan 0.000 0.429 66 D N 4.749 125.125 120.400 -0.039 0.000 2.697 66 D HA -0.153 4.487 4.640 -0.000 0.000 0.238 66 D C 1.166 177.449 176.300 -0.028 0.000 1.152 66 D CA 1.965 55.948 54.000 -0.029 0.000 0.666 66 D CB -1.275 39.510 40.800 -0.025 0.000 1.037 66 D HN 2.068 nan 8.370 nan 0.000 0.423 67 G N -0.236 108.546 108.800 -0.030 0.000 2.162 67 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.260 67 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.260 67 G C 0.319 175.202 174.900 -0.029 0.000 0.976 67 G CA 1.260 46.344 45.100 -0.027 0.000 0.655 67 G HN 0.862 nan 8.290 nan 0.000 0.533 68 K N -0.953 119.426 120.400 -0.035 0.000 2.430 68 K HA 0.805 5.125 4.320 -0.000 0.000 0.268 68 K C -0.777 175.794 176.600 -0.048 0.000 1.043 68 K CA -1.105 55.160 56.287 -0.036 0.000 0.899 68 K CB 1.664 34.146 32.500 -0.031 0.000 1.472 68 K HN 0.108 nan 8.250 nan 0.000 0.451 69 E N 1.145 121.317 120.200 -0.047 0.000 2.221 69 E HA 0.246 4.596 4.350 -0.000 0.000 0.268 69 E C -0.147 176.417 176.600 -0.059 0.000 0.933 69 E CA -0.789 55.576 56.400 -0.058 0.000 0.809 69 E CB 1.362 31.032 29.700 -0.051 0.000 1.190 69 E HN 0.734 nan 8.360 nan 0.000 0.406 70 I N -0.190 120.334 120.570 -0.077 0.000 4.526 70 I HA 0.220 4.390 4.170 -0.000 0.000 0.330 70 I C 0.055 176.130 176.117 -0.071 0.000 1.323 70 I CA -0.389 60.868 61.300 -0.072 0.000 1.218 70 I CB -0.726 37.220 38.000 -0.090 0.000 1.233 70 I HN 0.613 nan 8.210 nan 0.000 0.430 71 K N 3.030 123.383 120.400 -0.079 0.000 4.405 71 K HA -0.122 4.198 4.320 -0.000 0.000 0.287 71 K C 0.222 176.782 176.600 -0.067 0.000 0.905 71 K CA 0.552 56.800 56.287 -0.065 0.000 0.867 71 K CB -0.997 31.480 32.500 -0.038 0.000 1.652 71 K HN 0.501 nan 8.250 nan 0.000 0.435 72 V N -1.634 118.215 119.914 -0.108 0.000 3.403 72 V HA 0.648 4.768 4.120 -0.000 0.000 0.305 72 V C 0.371 176.467 176.094 0.003 0.000 1.060 72 V CA -0.455 61.800 62.300 -0.075 0.000 1.053 72 V CB 1.823 33.532 31.823 -0.189 0.000 1.198 72 V HN 0.345 nan 8.190 nan 0.000 0.447 73 K N 0.271 120.728 120.400 0.094 0.000 2.527 73 K HA 0.657 4.977 4.320 -0.000 0.000 0.260 73 K C -0.775 175.914 176.600 0.150 0.000 0.937 73 K CA -0.185 56.163 56.287 0.101 0.000 0.826 73 K CB 2.116 34.646 32.500 0.051 0.000 1.359 73 K HN 1.252 nan 8.250 nan 0.000 0.434 74 A N 3.322 126.215 122.820 0.121 0.000 2.484 74 A HA 0.148 4.468 4.320 -0.000 0.000 0.268 74 A C 0.609 178.207 177.584 0.024 0.000 1.114 74 A CA 0.392 52.441 52.037 0.020 0.000 0.780 74 A CB 0.357 19.299 19.000 -0.098 0.000 1.061 74 A HN 0.676 nan 8.150 nan 0.000 0.505 75 Q N 1.362 121.121 119.800 -0.070 0.000 2.619 75 Q HA 0.145 4.485 4.340 -0.000 0.000 0.195 75 Q C -0.635 175.358 176.000 -0.011 0.000 0.910 75 Q CA 0.957 56.743 55.803 -0.029 0.000 0.862 75 Q CB 0.379 29.080 28.738 -0.062 0.000 1.123 75 Q HN 0.873 nan 8.270 nan 0.000 0.636 76 D N -0.089 120.271 120.400 -0.067 0.000 2.476 76 D HA 0.242 4.882 4.640 -0.000 0.000 0.251 76 D C -1.573 174.683 176.300 -0.074 0.000 1.291 76 D CA -0.089 53.895 54.000 -0.027 0.000 0.939 76 D CB 2.515 43.332 40.800 0.029 0.000 1.221 76 D HN -0.130 nan 8.370 nan 0.000 0.567 77 V N 3.776 123.657 119.914 -0.054 0.000 2.408 77 V HA 0.229 4.349 4.120 -0.000 0.000 0.267 77 V C -0.406 175.675 176.094 -0.022 0.000 1.047 77 V CA -0.027 62.227 62.300 -0.077 0.000 0.937 77 V CB 1.245 33.024 31.823 -0.074 0.000 0.999 77 V HN 0.555 nan 8.190 nan 0.000 0.472 78 Q N 7.617 127.424 119.800 0.011 0.000 2.509 78 Q HA 0.366 4.706 4.340 -0.000 0.000 0.230 78 Q C 0.592 176.609 176.000 0.029 0.000 1.089 78 Q CA -0.637 55.196 55.803 0.051 0.000 0.901 78 Q CB 0.435 29.257 28.738 0.140 0.000 1.208 78 Q HN 0.920 nan 8.270 nan 0.000 0.529 79 R N 1.142 121.645 120.500 0.006 0.000 2.650 79 R HA 0.269 4.609 4.340 -0.000 0.000 0.232 79 R C -0.385 175.949 176.300 0.056 0.000 1.247 79 R CA -0.575 55.530 56.100 0.008 0.000 1.061 79 R CB 0.113 30.414 30.300 0.001 0.000 1.279 79 R HN 0.466 nan 8.270 nan 0.000 0.549 80 H N -0.322 118.732 119.070 -0.026 0.000 2.463 80 H HA 0.245 4.801 4.556 -0.000 0.000 0.332 80 H C -1.839 173.499 175.328 0.017 0.000 1.127 80 H CA -1.839 54.200 56.048 -0.015 0.000 1.238 80 H CB 1.736 31.457 29.762 -0.068 0.000 1.478 80 H HN 0.370 nan 8.280 nan 0.000 0.499 81 P HA -0.215 nan 4.420 nan 0.000 0.216 81 P C 0.005 177.430 177.300 0.208 0.000 1.157 81 P CA 2.378 65.452 63.100 -0.043 0.000 0.880 81 P CB 0.076 31.748 31.700 -0.046 0.000 0.791 82 Y N -4.991 115.385 120.300 0.126 0.000 3.087 82 Y HA 0.403 4.953 4.550 -0.000 0.000 0.227 82 Y C 0.230 176.277 175.900 0.245 0.000 1.015 82 Y CA -0.864 57.340 58.100 0.174 0.000 1.399 82 Y CB -0.455 38.062 38.460 0.096 0.000 1.483 82 Y HN -0.504 nan 8.280 nan 0.000 0.420 83 K N 4.351 124.435 120.400 -0.526 0.000 2.367 83 K HA 0.085 4.405 4.320 -0.000 0.000 0.275 83 K C -2.612 173.759 176.600 -0.383 0.000 1.125 83 K CA -1.405 54.514 56.287 -0.614 0.000 1.133 83 K CB -0.109 31.739 32.500 -1.087 0.000 0.875 83 K HN 0.235 nan 8.250 nan 0.000 0.467 84 P HA -0.098 nan 4.420 nan 0.000 0.248 84 P C -0.351 176.857 177.300 -0.154 0.000 1.254 84 P CA 0.671 63.703 63.100 -0.113 0.000 1.252 84 P CB -0.110 31.546 31.700 -0.075 0.000 1.465 85 K N 1.241 121.561 120.400 -0.133 0.000 2.454 85 K HA 0.596 4.916 4.320 -0.000 0.000 0.279 85 K C -1.189 175.412 176.600 0.001 0.000 1.020 85 K CA -1.098 55.147 56.287 -0.071 0.000 0.850 85 K CB 0.908 33.297 32.500 -0.185 0.000 1.529 85 K HN -0.038 nan 8.250 nan 0.000 0.390 86 L N 0.066 121.258 121.223 -0.053 0.000 2.298 86 L HA 0.441 4.781 4.340 -0.000 0.000 0.268 86 L C 0.455 177.136 176.870 -0.315 0.000 1.010 86 L CA -0.703 53.952 54.840 -0.309 0.000 0.812 86 L CB 1.707 43.336 42.059 -0.716 0.000 1.331 86 L HN 0.783 nan 8.230 nan 0.000 0.450 87 Q N -1.164 118.525 119.800 -0.184 0.000 2.063 87 Q HA 0.202 4.542 4.340 -0.000 0.000 0.234 87 Q C -0.656 175.526 176.000 0.303 0.000 0.748 87 Q CA -0.040 55.794 55.803 0.052 0.000 0.915 87 Q CB 1.854 30.666 28.738 0.124 0.000 1.188 87 Q HN 0.546 nan 8.270 nan 0.000 0.456 88 H N -0.165 119.014 119.070 0.181 0.000 2.961 88 H HA 0.326 4.882 4.556 -0.000 0.000 0.278 88 H C -1.859 173.548 175.328 0.132 0.000 1.338 88 H CA -0.451 55.744 56.048 0.245 0.000 1.373 88 H CB 1.010 30.842 29.762 0.117 0.000 1.915 88 H HN 0.163 nan 8.280 nan 0.000 0.500 89 I N 0.256 120.428 120.570 -0.663 0.000 3.006 89 I HA 0.422 4.592 4.170 -0.000 0.000 0.306 89 I C -1.481 174.209 176.117 -0.711 0.000 1.250 89 I CA -1.015 59.934 61.300 -0.585 0.000 0.996 89 I CB 2.702 40.388 38.000 -0.524 0.000 1.261 89 I HN 0.276 nan 8.210 nan 0.000 0.442 90 D N 4.206 124.346 120.400 -0.434 0.000 2.443 90 D HA 0.482 5.122 4.640 -0.000 0.000 0.221 90 D C -1.052 175.008 176.300 -0.401 0.000 1.097 90 D CA 0.299 54.170 54.000 -0.215 0.000 0.865 90 D CB 0.755 41.611 40.800 0.093 0.000 1.034 90 D HN 0.281 nan 8.370 nan 0.000 0.511 91 F N 1.426 121.246 119.950 -0.216 0.000 2.385 91 F HA 0.355 4.882 4.527 -0.000 0.000 0.336 91 F C 1.069 176.607 175.800 -0.435 0.000 1.100 91 F CA -0.819 57.035 58.000 -0.242 0.000 1.116 91 F CB 0.948 39.851 39.000 -0.162 0.000 1.166 91 F HN 0.075 nan 8.300 nan 0.000 0.511 92 V N 1.460 121.292 119.914 -0.137 0.000 3.302 92 V HA 0.614 4.734 4.120 -0.000 0.000 0.304 92 V C 0.203 176.240 176.094 -0.097 0.000 1.209 92 V CA -0.735 61.414 62.300 -0.253 0.000 1.032 92 V CB 1.909 33.613 31.823 -0.199 0.000 1.219 92 V HN 0.833 nan 8.190 nan 0.000 0.469 93 R N -0.338 120.121 120.500 -0.069 0.000 2.428 93 R HA 0.707 5.047 4.340 -0.000 0.000 0.193 93 R C 0.476 176.769 176.300 -0.012 0.000 0.852 93 R CA 0.649 56.730 56.100 -0.031 0.000 1.055 93 R CB 0.870 31.161 30.300 -0.015 0.000 1.343 93 R HN 0.922 nan 8.270 nan 0.000 0.655 94 A N 0.000 122.819 122.820 -0.001 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 19.011 19.000 0.017 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486