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 3e1d_1_C 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 0.000 176.418 176.300 0.196 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 F N 0.112 120.081 119.950 0.031 0.000 1.380 2 F HA -0.291 4.236 4.527 0.000 0.000 0.071 2 F C 0.789 176.595 175.800 0.011 0.000 0.134 2 F CA 1.744 59.763 58.000 0.032 0.000 0.292 2 F CB -0.907 38.127 39.000 0.057 0.000 0.773 2 F HN 0.309 nan 8.300 nan 0.000 0.663 3 T N -1.874 112.816 114.554 0.227 0.000 3.823 3 T HA 0.500 4.851 4.350 0.000 0.000 0.261 3 T C -0.320 174.432 174.700 0.086 0.000 0.983 3 T CA -0.545 61.623 62.100 0.112 0.000 1.151 3 T CB -0.634 68.273 68.868 0.066 0.000 1.062 3 T HN 0.602 nan 8.240 nan 0.000 0.542 4 I N 4.331 124.955 120.570 0.090 0.000 2.849 4 I HA 0.011 4.181 4.170 0.000 0.000 0.288 4 I C 0.902 177.017 176.117 -0.003 0.000 1.156 4 I CA -0.260 61.062 61.300 0.036 0.000 1.394 4 I CB -0.214 37.773 38.000 -0.023 0.000 1.462 4 I HN 0.572 nan 8.210 nan 0.000 0.587 5 N N 6.719 125.424 118.700 0.009 0.000 2.356 5 N HA 0.288 5.029 4.740 0.000 0.000 0.252 5 N C -0.481 175.022 175.510 -0.011 0.000 1.241 5 N CA -0.088 52.960 53.050 -0.003 0.000 0.861 5 N CB 1.464 39.954 38.487 0.005 0.000 1.075 5 N HN 0.665 nan 8.380 nan 0.000 0.461 6 A N 0.379 123.187 122.820 -0.019 0.000 2.544 6 A HA 0.544 4.864 4.320 0.000 0.000 0.291 6 A C -1.389 176.182 177.584 -0.022 0.000 1.055 6 A CA -0.790 51.232 52.037 -0.025 0.000 0.651 6 A CB 1.617 20.585 19.000 -0.054 0.000 1.296 6 A HN 0.666 nan 8.150 nan 0.000 0.431 7 E N -0.483 119.707 120.200 -0.017 0.000 2.433 7 E HA 0.541 4.891 4.350 0.000 0.000 0.273 7 E C -1.239 175.355 176.600 -0.010 0.000 0.950 7 E CA -0.621 55.771 56.400 -0.013 0.000 0.796 7 E CB 2.250 31.946 29.700 -0.007 0.000 1.330 7 E HN 0.533 nan 8.360 nan 0.000 0.455 8 V N 2.240 122.151 119.914 -0.006 0.000 2.572 8 V HA 0.100 4.220 4.120 0.000 0.000 0.291 8 V C 0.894 176.997 176.094 0.015 0.000 1.039 8 V CA 0.127 62.428 62.300 0.003 0.000 1.055 8 V CB 0.648 32.472 31.823 0.002 0.000 0.969 8 V HN 0.539 nan 8.190 nan 0.000 0.482 9 R N 4.665 125.181 120.500 0.027 0.000 2.504 9 R HA -0.107 4.233 4.340 0.000 0.000 0.302 9 R C 1.316 177.634 176.300 0.030 0.000 0.893 9 R CA 0.436 56.558 56.100 0.037 0.000 1.138 9 R CB 0.222 30.554 30.300 0.053 0.000 0.880 9 R HN 0.686 nan 8.270 nan 0.000 0.415 10 K N 3.633 124.049 120.400 0.027 0.000 2.044 10 K HA 0.022 4.342 4.320 0.000 0.000 0.204 10 K C -0.156 176.459 176.600 0.024 0.000 1.045 10 K CA 1.404 57.704 56.287 0.021 0.000 0.951 10 K CB 0.273 32.783 32.500 0.017 0.000 0.738 10 K HN 0.718 nan 8.250 nan 0.000 0.443 11 E N -0.227 119.991 120.200 0.030 0.000 2.235 11 E HA 0.129 4.479 4.350 0.000 0.000 0.265 11 E C 0.055 176.677 176.600 0.037 0.000 0.940 11 E CA -0.295 56.123 56.400 0.030 0.000 0.819 11 E CB 1.694 31.411 29.700 0.029 0.000 1.206 11 E HN 0.208 nan 8.360 nan 0.000 0.409 12 Q N 0.393 120.213 119.800 0.033 0.000 2.081 12 Q HA 0.256 4.596 4.340 0.000 0.000 0.220 12 Q C 0.447 176.465 176.000 0.031 0.000 0.775 12 Q CA -0.343 55.482 55.803 0.036 0.000 0.983 12 Q CB 0.790 29.547 28.738 0.032 0.000 1.188 12 Q HN 0.484 nan 8.270 nan 0.000 0.458 13 G N 1.561 110.377 108.800 0.026 0.000 2.611 13 G HA2 0.039 3.999 3.960 0.000 0.000 0.273 13 G HA3 0.039 3.999 3.960 0.000 0.000 0.273 13 G C 0.158 175.074 174.900 0.026 0.000 1.305 13 G CA -0.260 44.853 45.100 0.023 0.000 1.010 13 G HN 0.175 nan 8.290 nan 0.000 0.509 14 K N -0.807 119.606 120.400 0.022 0.000 2.217 14 K HA -0.018 4.302 4.320 0.000 0.000 0.202 14 K C 2.352 178.969 176.600 0.028 0.000 1.051 14 K CA 1.166 57.467 56.287 0.023 0.000 0.952 14 K CB -0.424 32.087 32.500 0.018 0.000 0.736 14 K HN 0.478 nan 8.250 nan 0.000 0.453 15 G N 0.068 108.885 108.800 0.027 0.000 2.484 15 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 15 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 15 G C 1.433 176.356 174.900 0.038 0.000 1.130 15 G CA 0.643 45.761 45.100 0.031 0.000 0.784 15 G HN 0.367 nan 8.290 nan 0.000 0.543 16 A N 1.617 124.461 122.820 0.039 0.000 1.855 16 A HA -0.029 4.292 4.320 0.000 0.000 0.215 16 A C 2.703 180.326 177.584 0.064 0.000 1.191 16 A CA 2.386 54.451 52.037 0.046 0.000 0.613 16 A CB -0.885 18.140 19.000 0.042 0.000 0.829 16 A HN 0.756 nan 8.150 nan 0.000 0.442 17 S N -0.410 115.332 115.700 0.069 0.000 2.500 17 S HA -0.140 4.330 4.470 0.000 0.000 0.239 17 S C 1.832 176.499 174.600 0.111 0.000 0.989 17 S CA 0.898 59.155 58.200 0.095 0.000 0.951 17 S CB -0.377 62.877 63.200 0.089 0.000 0.759 17 S HN 0.519 nan 8.310 nan 0.000 0.523 18 R N 1.740 122.297 120.500 0.094 0.000 2.055 18 R HA 0.111 4.451 4.340 0.000 0.000 0.228 18 R C 2.530 178.890 176.300 0.101 0.000 1.143 18 R CA 1.568 57.732 56.100 0.106 0.000 0.945 18 R CB -1.117 29.230 30.300 0.079 0.000 0.841 18 R HN 0.485 nan 8.270 nan 0.000 0.429 19 R N 1.219 121.761 120.500 0.069 0.000 2.117 19 R HA -0.036 4.305 4.340 0.000 0.000 0.243 19 R C 2.111 178.442 176.300 0.053 0.000 1.143 19 R CA 1.120 57.248 56.100 0.047 0.000 0.968 19 R CB -0.463 29.859 30.300 0.036 0.000 0.863 19 R HN 0.156 nan 8.270 nan 0.000 0.444 20 L N 0.191 121.463 121.223 0.081 0.000 2.700 20 L HA -0.066 4.274 4.340 0.000 0.000 0.240 20 L C 1.722 178.683 176.870 0.151 0.000 1.162 20 L CA 0.763 55.665 54.840 0.103 0.000 0.874 20 L CB -0.250 41.879 42.059 0.117 0.000 1.001 20 L HN 0.246 nan 8.230 nan 0.000 0.447 21 R N -0.778 119.819 120.500 0.163 0.000 2.411 21 R HA 0.244 4.584 4.340 0.000 0.000 0.176 21 R C 2.389 178.717 176.300 0.046 0.000 1.072 21 R CA 0.688 56.910 56.100 0.203 0.000 1.132 21 R CB -0.532 30.018 30.300 0.417 0.000 1.203 21 R HN 0.117 nan 8.270 nan 0.000 0.537 22 A N 1.935 124.780 122.820 0.041 0.000 1.958 22 A HA -0.156 4.164 4.320 0.000 0.000 0.221 22 A C 2.048 179.580 177.584 -0.087 0.000 1.178 22 A CA 2.036 54.061 52.037 -0.020 0.000 0.642 22 A CB -0.654 18.354 19.000 0.014 0.000 0.816 22 A HN 0.410 nan 8.150 nan 0.000 0.453 23 A N -1.247 121.529 122.820 -0.074 0.000 2.310 23 A HA 0.336 4.656 4.320 0.000 0.000 0.230 23 A C 0.611 178.105 177.584 -0.150 0.000 1.294 23 A CA 0.516 52.499 52.037 -0.090 0.000 0.898 23 A CB -1.019 17.954 19.000 -0.045 0.000 0.917 23 A HN 0.713 nan 8.150 nan 0.000 0.491 24 N N -2.004 116.534 118.700 -0.271 0.000 2.815 24 N HA -0.149 4.591 4.740 0.000 0.000 0.248 24 N C -0.407 174.904 175.510 -0.332 0.000 1.110 24 N CA 1.254 54.040 53.050 -0.439 0.000 0.699 24 N CB -0.941 37.356 38.487 -0.316 0.000 1.040 24 N HN 0.508 nan 8.380 nan 0.000 0.555 25 K N -0.515 119.744 120.400 -0.236 0.000 2.279 25 K HA 0.827 5.147 4.320 0.000 0.000 0.238 25 K C -0.822 175.652 176.600 -0.209 0.000 1.084 25 K CA -0.287 55.924 56.287 -0.127 0.000 0.885 25 K CB 1.241 33.719 32.500 -0.036 0.000 1.319 25 K HN 0.078 nan 8.250 nan 0.000 0.494 26 F N 0.739 120.769 119.950 0.135 0.000 2.613 26 F HA 0.431 4.958 4.527 0.000 0.000 0.310 26 F C -2.147 173.682 175.800 0.047 0.000 1.085 26 F CA -2.173 55.882 58.000 0.091 0.000 0.945 26 F CB 2.401 41.417 39.000 0.026 0.000 1.298 26 F HN 0.310 nan 8.300 nan 0.000 0.455 27 P HA 0.434 nan 4.420 nan 0.000 0.280 27 P C -1.406 175.859 177.300 -0.059 0.000 1.244 27 P CA -0.115 63.080 63.100 0.159 0.000 0.784 27 P CB 1.451 33.289 31.700 0.229 0.000 0.913 28 A N 3.436 126.224 122.820 -0.053 0.000 2.556 28 A HA 0.860 5.180 4.320 0.000 0.000 0.294 28 A C -0.746 176.882 177.584 0.072 0.000 1.091 28 A CA -0.794 51.114 52.037 -0.214 0.000 0.704 28 A CB 1.194 20.207 19.000 0.022 0.000 1.300 28 A HN 0.602 nan 8.150 nan 0.000 0.406 29 I N -1.568 119.112 120.570 0.183 0.000 2.828 29 I HA 0.754 4.924 4.170 0.000 0.000 0.302 29 I C -1.431 174.783 176.117 0.161 0.000 1.101 29 I CA -1.005 60.434 61.300 0.232 0.000 1.031 29 I CB 2.074 40.270 38.000 0.328 0.000 1.231 29 I HN 0.287 nan 8.210 nan 0.000 0.427 30 I N 5.768 126.416 120.570 0.129 0.000 2.464 30 I HA 0.385 4.555 4.170 0.000 0.000 0.277 30 I C -0.917 175.259 176.117 0.100 0.000 1.040 30 I CA -0.556 60.765 61.300 0.035 0.000 1.153 30 I CB 0.223 38.234 38.000 0.018 0.000 1.274 30 I HN 0.706 nan 8.210 nan 0.000 0.469 31 Y N 3.027 123.361 120.300 0.057 0.000 2.576 31 Y HA 0.958 5.508 4.550 0.000 0.000 0.346 31 Y C 0.283 176.203 175.900 0.032 0.000 1.018 31 Y CA -0.881 57.242 58.100 0.039 0.000 1.050 31 Y CB 1.711 40.193 38.460 0.036 0.000 1.280 31 Y HN 0.415 nan 8.280 nan 0.000 0.474 32 G N -0.135 108.828 108.800 0.272 0.000 2.861 32 G HA2 0.414 4.374 3.960 0.000 0.000 0.160 32 G HA3 0.414 4.374 3.960 0.000 0.000 0.160 32 G C 0.404 175.384 174.900 0.132 0.000 1.570 32 G CA -0.070 45.116 45.100 0.144 0.000 0.925 32 G HN 1.457 nan 8.290 nan 0.000 0.754 33 G N -0.825 108.027 108.800 0.087 0.000 3.258 33 G HA2 0.338 4.298 3.960 0.000 0.000 0.175 33 G HA3 0.338 4.298 3.960 0.000 0.000 0.175 33 G C 0.774 175.700 174.900 0.043 0.000 1.261 33 G CA 0.866 46.002 45.100 0.061 0.000 0.881 33 G HN 0.464 nan 8.290 nan 0.000 0.851 34 K N -0.053 120.372 120.400 0.042 0.000 3.019 34 K HA 0.103 4.423 4.320 0.000 0.000 0.192 34 K C 0.410 177.029 176.600 0.032 0.000 1.680 34 K CA -0.176 56.129 56.287 0.031 0.000 1.375 34 K CB 0.536 33.051 32.500 0.024 0.000 1.968 34 K HN 0.266 nan 8.250 nan 0.000 0.624 35 E N 2.474 122.696 120.200 0.036 0.000 2.521 35 E HA -0.023 4.327 4.350 0.000 0.000 0.270 35 E C -0.412 176.216 176.600 0.046 0.000 1.082 35 E CA 0.327 56.749 56.400 0.037 0.000 0.997 35 E CB 0.331 30.053 29.700 0.036 0.000 0.990 35 E HN 0.169 nan 8.360 nan 0.000 0.458 36 A N 3.276 126.119 122.820 0.039 0.000 2.366 36 A HA 0.407 4.727 4.320 0.000 0.000 0.272 36 A C -2.116 175.504 177.584 0.060 0.000 1.135 36 A CA -1.439 50.623 52.037 0.042 0.000 0.804 36 A CB -0.107 18.911 19.000 0.030 0.000 1.064 36 A HN 0.459 nan 8.150 nan 0.000 0.499 37 P HA 0.346 nan 4.420 nan 0.000 0.271 37 P C -0.695 176.658 177.300 0.087 0.000 1.226 37 P CA 0.232 63.399 63.100 0.111 0.000 0.765 37 P CB 0.452 32.227 31.700 0.126 0.000 0.835 38 L N 1.903 123.178 121.223 0.086 0.000 2.304 38 L HA 0.882 5.222 4.340 0.000 0.000 0.268 38 L C 0.220 177.137 176.870 0.079 0.000 1.010 38 L CA -1.075 53.802 54.840 0.063 0.000 0.813 38 L CB 1.731 43.812 42.059 0.037 0.000 1.315 38 L HN 0.330 nan 8.230 nan 0.000 0.445 39 A N 1.404 124.262 122.820 0.064 0.000 2.515 39 A HA 0.872 5.192 4.320 0.000 0.000 0.298 39 A C -1.078 176.536 177.584 0.049 0.000 1.059 39 A CA -0.451 51.633 52.037 0.078 0.000 0.698 39 A CB 1.808 20.864 19.000 0.093 0.000 1.289 39 A HN 0.669 nan 8.150 nan 0.000 0.404 40 I N -2.370 118.229 120.570 0.048 0.000 3.074 40 I HA 0.755 4.925 4.170 0.000 0.000 0.310 40 I C -0.894 175.250 176.117 0.045 0.000 1.153 40 I CA -0.783 60.531 61.300 0.022 0.000 0.993 40 I CB 2.500 40.484 38.000 -0.027 0.000 1.237 40 I HN 0.566 nan 8.210 nan 0.000 0.443 41 E N 4.233 124.452 120.200 0.032 0.000 3.108 41 E HA 0.370 4.720 4.350 0.000 0.000 0.228 41 E C -0.945 175.676 176.600 0.034 0.000 1.176 41 E CA -0.503 55.925 56.400 0.046 0.000 0.881 41 E CB 1.577 31.296 29.700 0.031 0.000 1.354 41 E HN 0.587 nan 8.360 nan 0.000 0.400 42 L N -1.679 119.582 121.223 0.064 0.000 2.431 42 L HA 0.554 4.894 4.340 0.000 0.000 0.260 42 L C 0.561 177.469 176.870 0.063 0.000 1.098 42 L CA -0.811 54.062 54.840 0.055 0.000 0.800 42 L CB 0.857 42.950 42.059 0.056 0.000 1.210 42 L HN 0.066 nan 8.230 nan 0.000 0.465 43 D N 0.506 120.934 120.400 0.046 0.000 2.512 43 D HA -0.144 4.496 4.640 0.000 0.000 0.283 43 D C 1.150 177.487 176.300 0.061 0.000 1.456 43 D CA 0.830 54.852 54.000 0.037 0.000 1.224 43 D CB 0.006 40.826 40.800 0.034 0.000 1.140 43 D HN 0.853 nan 8.370 nan 0.000 0.553 44 H N 2.817 121.785 119.070 -0.170 0.000 2.325 44 H HA -0.193 4.363 4.556 0.000 0.000 0.293 44 H C 1.246 176.519 175.328 -0.092 0.000 1.106 44 H CA 2.343 58.163 56.048 -0.381 0.000 1.247 44 H CB 0.562 29.929 29.762 -0.659 0.000 1.359 44 H HN 0.454 nan 8.280 nan 0.000 0.488 45 D N 0.202 120.688 120.400 0.142 0.000 2.077 45 D HA -0.125 4.515 4.640 0.000 0.000 0.196 45 D C 2.054 178.398 176.300 0.073 0.000 0.986 45 D CA 1.188 55.255 54.000 0.111 0.000 0.829 45 D CB -0.172 40.666 40.800 0.064 0.000 0.983 45 D HN 0.445 nan 8.370 nan 0.000 0.453 46 K N 0.640 121.074 120.400 0.057 0.000 2.147 46 K HA -0.069 4.251 4.320 0.000 0.000 0.205 46 K C 2.141 178.747 176.600 0.010 0.000 1.049 46 K CA 0.326 56.638 56.287 0.041 0.000 0.936 46 K CB -0.039 32.492 32.500 0.050 0.000 0.722 46 K HN -0.043 nan 8.250 nan 0.000 0.446 47 V N 1.301 121.229 119.914 0.024 0.000 2.488 47 V HA -0.153 3.967 4.120 0.000 0.000 0.246 47 V C 2.084 178.106 176.094 -0.120 0.000 1.046 47 V CA 1.171 63.442 62.300 -0.048 0.000 1.053 47 V CB -0.071 31.798 31.823 0.078 0.000 0.679 47 V HN 0.329 nan 8.190 nan 0.000 0.458 48 M N -0.034 119.567 119.600 0.002 0.000 2.279 48 M HA -0.185 4.295 4.480 0.000 0.000 0.264 48 M C 1.773 178.037 176.300 -0.060 0.000 1.062 48 M CA 2.293 57.582 55.300 -0.018 0.000 1.099 48 M CB -0.274 32.379 32.600 0.088 0.000 1.394 48 M HN 0.482 nan 8.290 nan 0.000 0.426 49 N N 0.432 119.105 118.700 -0.044 0.000 2.148 49 N HA -0.098 4.642 4.740 0.000 0.000 0.186 49 N C 1.726 177.184 175.510 -0.087 0.000 1.031 49 N CA 1.761 54.786 53.050 -0.041 0.000 0.848 49 N CB -0.183 38.303 38.487 -0.001 0.000 1.005 49 N HN 0.523 nan 8.380 nan 0.000 0.427 50 M N 0.060 119.580 119.600 -0.133 0.000 2.659 50 M HA 0.074 4.554 4.480 0.000 0.000 0.243 50 M C 0.944 177.021 176.300 -0.371 0.000 1.111 50 M CA 0.673 55.885 55.300 -0.148 0.000 1.070 50 M CB -0.068 32.499 32.600 -0.056 0.000 1.525 50 M HN -0.012 nan 8.290 nan 0.000 0.517 51 Q N 1.255 120.710 119.800 -0.575 0.000 2.561 51 Q HA 0.098 4.438 4.340 0.000 0.000 0.217 51 Q C 1.598 177.472 176.000 -0.210 0.000 0.980 51 Q CA 1.499 56.889 55.803 -0.688 0.000 0.927 51 Q CB -0.876 27.509 28.738 -0.589 0.000 0.980 51 Q HN 0.630 nan 8.270 nan 0.000 0.525 52 A N 0.411 123.168 122.820 -0.105 0.000 2.132 52 A HA 0.073 4.393 4.320 0.000 0.000 0.213 52 A C 0.597 178.228 177.584 0.079 0.000 1.154 52 A CA -0.049 51.992 52.037 0.006 0.000 0.753 52 A CB 0.094 19.094 19.000 -0.001 0.000 0.826 52 A HN 0.182 nan 8.150 nan 0.000 0.469 53 K N 0.272 120.731 120.400 0.099 0.000 2.322 53 K HA 0.404 4.724 4.320 0.000 0.000 0.283 53 K C 1.141 177.933 176.600 0.319 0.000 1.042 53 K CA 0.214 56.611 56.287 0.183 0.000 0.958 53 K CB 1.185 33.820 32.500 0.226 0.000 0.984 53 K HN 0.203 nan 8.250 nan 0.000 0.473 54 A N 3.938 126.922 122.820 0.274 0.000 1.986 54 A HA -0.211 4.109 4.320 0.000 0.000 0.220 54 A C 1.706 179.511 177.584 0.369 0.000 1.171 54 A CA 1.466 53.689 52.037 0.311 0.000 0.640 54 A CB -0.271 18.820 19.000 0.152 0.000 0.811 54 A HN 0.849 nan 8.150 nan 0.000 0.451 55 E N -1.220 119.170 120.200 0.317 0.000 2.130 55 E HA -0.236 4.114 4.350 0.000 0.000 0.196 55 E C 1.718 178.580 176.600 0.436 0.000 0.998 55 E CA 1.477 58.069 56.400 0.320 0.000 0.806 55 E CB -0.355 29.509 29.700 0.273 0.000 0.738 55 E HN 0.830 nan 8.360 nan 0.000 0.459 56 F N 0.577 120.693 119.950 0.276 0.000 2.293 56 F HA -0.209 4.318 4.527 0.000 0.000 0.300 56 F C 1.652 177.332 175.800 -0.200 0.000 1.086 56 F CA 1.141 59.147 58.000 0.009 0.000 1.375 56 F CB -0.160 38.730 39.000 -0.183 0.000 1.045 56 F HN -0.048 nan 8.300 nan 0.000 0.516 57 Y N -0.302 119.997 120.300 -0.002 0.000 2.337 57 Y HA -0.077 4.473 4.550 0.000 0.000 0.293 57 Y C 2.663 178.546 175.900 -0.029 0.000 1.123 57 Y CA 1.125 59.173 58.100 -0.087 0.000 1.201 57 Y CB -0.949 37.512 38.460 0.001 0.000 1.011 57 Y HN 0.004 nan 8.280 nan 0.000 0.545 58 S N -0.807 115.019 115.700 0.211 0.000 2.336 58 S HA -0.065 4.405 4.470 0.000 0.000 0.216 58 S C 0.532 175.192 174.600 0.101 0.000 1.032 58 S CA 0.562 58.848 58.200 0.143 0.000 0.973 58 S CB -0.240 63.045 63.200 0.142 0.000 0.888 58 S HN 0.245 nan 8.310 nan 0.000 0.455 59 E N 2.466 122.740 120.200 0.124 0.000 2.328 59 E HA 0.092 4.442 4.350 0.000 0.000 0.265 59 E C -0.628 176.025 176.600 0.089 0.000 1.057 59 E CA -0.029 56.442 56.400 0.119 0.000 0.916 59 E CB 0.373 30.188 29.700 0.192 0.000 0.993 59 E HN 0.035 nan 8.360 nan 0.000 0.446 60 V N 5.872 125.822 119.914 0.060 0.000 2.356 60 V HA -0.089 4.032 4.120 0.000 0.000 0.244 60 V C 0.575 176.705 176.094 0.059 0.000 1.120 60 V CA -0.023 62.304 62.300 0.044 0.000 1.181 60 V CB -1.620 30.218 31.823 0.024 0.000 1.244 60 V HN 0.352 nan 8.190 nan 0.000 0.487 61 L N 3.289 124.563 121.223 0.085 0.000 2.482 61 L HA 0.592 4.932 4.340 0.000 0.000 0.242 61 L C 0.612 177.506 176.870 0.040 0.000 1.210 61 L CA 0.051 54.968 54.840 0.129 0.000 0.819 61 L CB -0.391 41.817 42.059 0.248 0.000 1.203 61 L HN 0.262 nan 8.230 nan 0.000 0.495 62 T N 1.660 116.250 114.554 0.060 0.000 2.910 62 T HA 0.510 4.860 4.350 0.000 0.000 0.323 62 T C 0.304 174.978 174.700 -0.043 0.000 1.091 62 T CA -0.025 62.077 62.100 0.004 0.000 0.960 62 T CB -0.561 68.323 68.868 0.027 0.000 1.024 62 T HN 0.391 nan 8.240 nan 0.000 0.509 63 I N 3.473 123.960 120.570 -0.138 0.000 2.406 63 I HA 0.098 4.268 4.170 0.000 0.000 0.293 63 I C 0.276 176.326 176.117 -0.110 0.000 1.101 63 I CA -0.419 60.768 61.300 -0.187 0.000 1.334 63 I CB 0.625 38.407 38.000 -0.364 0.000 1.421 63 I HN 0.272 nan 8.210 nan 0.000 0.513 64 V N 8.675 128.549 119.914 -0.067 0.000 2.326 64 V HA 0.162 4.282 4.120 0.000 0.000 0.249 64 V C 0.311 176.380 176.094 -0.041 0.000 1.114 64 V CA -0.035 62.241 62.300 -0.039 0.000 1.028 64 V CB 0.216 32.029 31.823 -0.017 0.000 1.170 64 V HN 0.593 nan 8.190 nan 0.000 0.494 65 V N 0.760 120.647 119.914 -0.044 0.000 3.232 65 V HA 0.694 4.814 4.120 0.000 0.000 0.303 65 V C 0.111 176.189 176.094 -0.028 0.000 1.311 65 V CA -0.787 61.492 62.300 -0.034 0.000 1.061 65 V CB 1.708 33.506 31.823 -0.041 0.000 1.085 65 V HN 0.542 nan 8.190 nan 0.000 0.447 66 D N 0.340 120.728 120.400 -0.020 0.000 2.911 66 D HA -0.049 4.591 4.640 0.000 0.000 0.227 66 D C 1.335 177.627 176.300 -0.013 0.000 1.164 66 D CA 2.381 56.372 54.000 -0.015 0.000 0.782 66 D CB -1.226 39.564 40.800 -0.017 0.000 1.094 66 D HN 2.564 nan 8.370 nan 0.000 0.425 67 G N -0.474 108.318 108.800 -0.013 0.000 2.189 67 G HA2 -0.380 3.580 3.960 0.000 0.000 0.267 67 G HA3 -0.380 3.580 3.960 0.000 0.000 0.267 67 G C 0.332 175.225 174.900 -0.011 0.000 0.975 67 G CA 1.414 46.508 45.100 -0.010 0.000 0.644 67 G HN 0.939 nan 8.290 nan 0.000 0.537 68 K N -0.864 119.528 120.400 -0.015 0.000 2.466 68 K HA 0.687 5.007 4.320 0.000 0.000 0.277 68 K C -0.967 175.620 176.600 -0.021 0.000 1.039 68 K CA -1.002 55.277 56.287 -0.014 0.000 0.904 68 K CB 1.256 33.748 32.500 -0.012 0.000 1.506 68 K HN 0.038 nan 8.250 nan 0.000 0.441 69 E N 1.461 121.649 120.200 -0.019 0.000 2.052 69 E HA 0.077 4.427 4.350 0.000 0.000 0.283 69 E C 0.667 177.248 176.600 -0.032 0.000 1.071 69 E CA -0.551 55.834 56.400 -0.024 0.000 0.851 69 E CB 0.457 30.147 29.700 -0.016 0.000 1.066 69 E HN 0.516 nan 8.360 nan 0.000 0.396 70 I N 3.630 124.169 120.570 -0.051 0.000 2.315 70 I HA -0.157 4.013 4.170 0.000 0.000 0.248 70 I C 1.026 177.108 176.117 -0.059 0.000 1.117 70 I CA 0.980 62.239 61.300 -0.068 0.000 1.404 70 I CB -0.983 36.950 38.000 -0.112 0.000 1.071 70 I HN 0.754 nan 8.210 nan 0.000 0.419 71 K N 1.307 121.676 120.400 -0.052 0.000 3.898 71 K HA -0.116 4.205 4.320 0.000 0.000 0.282 71 K C -0.765 175.816 176.600 -0.031 0.000 1.014 71 K CA 0.306 56.575 56.287 -0.031 0.000 0.848 71 K CB -0.856 31.634 32.500 -0.017 0.000 1.469 71 K HN 0.309 nan 8.250 nan 0.000 0.446 72 V N -1.151 118.740 119.914 -0.038 0.000 3.007 72 V HA 0.866 4.986 4.120 0.000 0.000 0.311 72 V C -0.611 175.522 176.094 0.065 0.000 1.120 72 V CA -0.680 61.621 62.300 0.001 0.000 0.980 72 V CB 2.072 33.870 31.823 -0.041 0.000 1.033 72 V HN 0.426 nan 8.190 nan 0.000 0.429 73 K N 2.299 122.767 120.400 0.115 0.000 2.466 73 K HA 0.925 5.245 4.320 0.000 0.000 0.260 73 K C -0.609 175.826 176.600 -0.275 0.000 1.011 73 K CA -0.453 55.838 56.287 0.007 0.000 0.871 73 K CB 2.394 34.868 32.500 -0.043 0.000 1.404 73 K HN 1.264 nan 8.250 nan 0.000 0.450 74 A N 1.607 123.970 122.820 -0.763 0.000 3.015 74 A HA 0.073 4.393 4.320 0.000 0.000 0.293 74 A C 0.857 178.044 177.584 -0.661 0.000 1.572 74 A CA -0.406 50.855 52.037 -1.294 0.000 1.274 74 A CB -0.212 17.319 19.000 -2.450 0.000 1.156 74 A HN 0.862 nan 8.150 nan 0.000 0.562 75 Q N 0.495 120.061 119.800 -0.390 0.000 2.230 75 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 75 Q C 0.024 176.017 176.000 -0.011 0.000 0.963 75 Q CA 1.494 57.226 55.803 -0.118 0.000 0.866 75 Q CB 0.163 28.841 28.738 -0.100 0.000 0.931 75 Q HN 0.853 nan 8.270 nan 0.000 0.452 76 D N -2.137 118.229 120.400 -0.058 0.000 2.610 76 D HA 0.450 5.090 4.640 0.000 0.000 0.271 76 D C -2.120 174.177 176.300 -0.005 0.000 1.174 76 D CA -0.625 53.390 54.000 0.024 0.000 0.949 76 D CB 2.574 43.400 40.800 0.042 0.000 1.430 76 D HN -0.106 nan 8.370 nan 0.000 0.467 77 V N 1.811 121.745 119.914 0.033 0.000 2.610 77 V HA 0.335 4.455 4.120 0.000 0.000 0.288 77 V C -1.644 174.446 176.094 -0.007 0.000 1.055 77 V CA -0.277 62.027 62.300 0.006 0.000 0.902 77 V CB 1.343 33.199 31.823 0.055 0.000 1.030 77 V HN 0.528 nan 8.190 nan 0.000 0.448 78 Q N 5.584 125.366 119.800 -0.031 0.000 2.222 78 Q HA 0.724 5.064 4.340 0.000 0.000 0.252 78 Q C -0.770 175.159 176.000 -0.118 0.000 0.926 78 Q CA -0.739 55.032 55.803 -0.053 0.000 0.899 78 Q CB 2.541 31.270 28.738 -0.014 0.000 1.250 78 Q HN 0.737 nan 8.270 nan 0.000 0.441 79 R N 0.275 120.715 120.500 -0.100 0.000 2.799 79 R HA 0.423 4.763 4.340 0.000 0.000 0.270 79 R C -1.147 175.107 176.300 -0.076 0.000 1.010 79 R CA -1.086 54.965 56.100 -0.082 0.000 0.916 79 R CB 0.975 31.262 30.300 -0.023 0.000 1.228 79 R HN 0.587 nan 8.270 nan 0.000 0.469 80 H N 1.711 120.780 119.070 -0.002 0.000 2.815 80 H HA 0.037 4.593 4.556 0.000 0.000 0.350 80 H C -1.350 174.026 175.328 0.079 0.000 1.080 80 H CA -0.863 55.218 56.048 0.054 0.000 1.433 80 H CB 0.475 30.286 29.762 0.082 0.000 1.432 80 H HN 0.358 nan 8.280 nan 0.000 0.592 81 P HA -0.076 nan 4.420 nan 0.000 0.240 81 P C 0.410 177.769 177.300 0.098 0.000 1.190 81 P CA 0.990 64.174 63.100 0.140 0.000 0.781 81 P CB 0.394 32.166 31.700 0.120 0.000 0.931 82 Y N 0.402 120.744 120.300 0.070 0.000 2.436 82 Y HA 0.252 4.802 4.550 0.000 0.000 0.288 82 Y C 1.447 177.370 175.900 0.039 0.000 1.112 82 Y CA 0.738 58.866 58.100 0.047 0.000 1.220 82 Y CB 0.413 38.899 38.460 0.044 0.000 1.073 82 Y HN -0.146 nan 8.280 nan 0.000 0.552 83 K N -1.040 119.474 120.400 0.191 0.000 2.536 83 K HA 0.286 4.606 4.320 0.000 0.000 0.269 83 K C -2.550 174.103 176.600 0.087 0.000 0.965 83 K CA -1.816 54.542 56.287 0.117 0.000 0.860 83 K CB 1.964 34.527 32.500 0.105 0.000 1.423 83 K HN -0.370 nan 8.250 nan 0.000 0.438 84 P HA -0.123 nan 4.420 nan 0.000 0.227 84 P C -0.930 176.397 177.300 0.045 0.000 1.145 84 P CA 0.980 64.103 63.100 0.038 0.000 0.769 84 P CB 0.113 31.829 31.700 0.027 0.000 0.769 85 K N 0.282 120.726 120.400 0.074 0.000 2.436 85 K HA 0.079 4.399 4.320 0.000 0.000 0.282 85 K C 0.448 177.143 176.600 0.157 0.000 1.044 85 K CA -0.141 56.218 56.287 0.120 0.000 1.028 85 K CB 0.088 32.605 32.500 0.028 0.000 0.919 85 K HN 0.110 nan 8.250 nan 0.000 0.474 86 L N 2.154 123.269 121.223 -0.181 0.000 2.474 86 L HA -0.045 4.295 4.340 0.000 0.000 0.259 86 L C 1.698 178.250 176.870 -0.530 0.000 1.232 86 L CA 0.497 54.996 54.840 -0.568 0.000 0.821 86 L CB 0.284 41.653 42.059 -1.150 0.000 1.108 86 L HN 0.765 nan 8.230 nan 0.000 0.495 87 Q N -0.929 118.580 119.800 -0.485 0.000 2.563 87 Q HA 0.145 4.485 4.340 0.000 0.000 0.236 87 Q C -0.594 175.343 176.000 -0.104 0.000 0.792 87 Q CA -0.095 55.535 55.803 -0.289 0.000 0.960 87 Q CB 1.084 29.637 28.738 -0.309 0.000 1.304 87 Q HN 0.710 nan 8.270 nan 0.000 0.566 88 H N -1.024 117.903 119.070 -0.239 0.000 3.060 88 H HA 0.496 5.052 4.556 0.000 0.000 0.330 88 H C -1.837 173.405 175.328 -0.142 0.000 1.305 88 H CA -0.497 55.470 56.048 -0.134 0.000 1.209 88 H CB 1.281 31.003 29.762 -0.067 0.000 1.913 88 H HN 0.115 nan 8.280 nan 0.000 0.534 89 I N 2.118 122.375 120.570 -0.521 0.000 2.545 89 I HA 0.218 4.388 4.170 0.000 0.000 0.292 89 I C -0.715 175.263 176.117 -0.232 0.000 1.040 89 I CA -0.882 60.227 61.300 -0.318 0.000 1.068 89 I CB 1.997 39.740 38.000 -0.428 0.000 1.251 89 I HN 0.554 nan 8.210 nan 0.000 0.424 90 D N 5.791 126.118 120.400 -0.122 0.000 2.517 90 D HA 0.200 4.840 4.640 0.000 0.000 0.220 90 D C -0.332 175.790 176.300 -0.296 0.000 1.158 90 D CA 0.131 54.089 54.000 -0.070 0.000 0.992 90 D CB -0.117 40.709 40.800 0.044 0.000 1.058 90 D HN 0.235 nan 8.370 nan 0.000 0.516 91 F N 1.604 121.429 119.950 -0.209 0.000 2.650 91 F HA 0.019 4.546 4.527 0.000 0.000 0.338 91 F C 0.972 176.562 175.800 -0.350 0.000 1.311 91 F CA -0.391 57.451 58.000 -0.263 0.000 1.106 91 F CB 0.248 39.121 39.000 -0.211 0.000 1.500 91 F HN 0.022 nan 8.300 nan 0.000 0.670 92 V N 5.218 124.983 119.914 -0.248 0.000 2.686 92 V HA 0.221 4.341 4.120 0.000 0.000 0.295 92 V C 0.654 176.666 176.094 -0.137 0.000 1.055 92 V CA -0.806 61.288 62.300 -0.343 0.000 1.050 92 V CB 0.517 32.164 31.823 -0.294 0.000 0.984 92 V HN 0.419 nan 8.190 nan 0.000 0.482 93 R N 3.843 124.271 120.500 -0.119 0.000 2.679 93 R HA 0.455 4.795 4.340 0.000 0.000 0.268 93 R C 0.024 176.311 176.300 -0.021 0.000 1.044 93 R CA 0.534 56.609 56.100 -0.042 0.000 1.105 93 R CB 0.468 30.760 30.300 -0.014 0.000 0.989 93 R HN 0.871 nan 8.270 nan 0.000 0.447 94 A N 0.000 122.814 122.820 -0.009 0.000 2.254 94 A HA 0.000 4.320 4.320 0.000 0.000 0.244 94 A CA 0.000 52.037 52.037 0.000 0.000 0.836 94 A CB 0.000 19.001 19.000 0.002 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486