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 2qjx_1_A DATA FIRST_RESID 8 DATA SEQUENCE SRTELLTWLN GLLNLNYKKI EECGTGAAYC QIXDSIYGDL PXNRVKFNAT DATA SEQUENCE AEYEFQTNYK ILQSCFSRHG IEKTVYVDKL IRCKFQDNLE FLQWLKKHWI DATA SEQUENCE RHKDESVYDP DARRKYR 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.672 174.600 0.120 0.000 1.055 8 S CA 0.000 58.255 58.200 0.092 0.000 1.107 8 S CB 0.000 63.252 63.200 0.086 0.000 0.593 9 R N 0.393 121.005 120.500 0.186 0.000 2.091 9 R HA -0.079 4.724 4.340 0.772 0.000 0.238 9 R C 1.404 177.806 176.300 0.171 0.000 1.136 9 R CA 2.264 58.500 56.100 0.226 0.000 0.959 9 R CB -1.960 28.574 30.300 0.391 0.000 0.856 9 R HN 0.674 nan 8.270 nan 0.000 0.437 10 T N 1.602 116.237 114.554 0.136 0.000 2.777 10 T HA -0.079 4.735 4.350 0.772 0.000 0.266 10 T C 1.617 176.379 174.700 0.103 0.000 1.040 10 T CA 1.759 63.923 62.100 0.108 0.000 1.141 10 T CB -0.065 68.852 68.868 0.081 0.000 0.868 10 T HN 0.494 nan 8.240 nan 0.000 0.444 11 E N 0.942 121.198 120.200 0.094 0.000 2.072 11 E HA 0.003 4.817 4.350 0.772 0.000 0.191 11 E C 2.246 178.919 176.600 0.122 0.000 0.985 11 E CA 0.719 57.171 56.400 0.086 0.000 0.801 11 E CB -0.269 29.462 29.700 0.052 0.000 0.750 11 E HN 0.378 nan 8.360 nan 0.000 0.452 12 L N 0.786 122.084 121.223 0.124 0.000 2.027 12 L HA -0.172 4.631 4.340 0.772 0.000 0.206 12 L C 2.544 179.567 176.870 0.256 0.000 1.074 12 L CA 0.875 55.824 54.840 0.182 0.000 0.745 12 L CB -0.325 41.818 42.059 0.140 0.000 0.898 12 L HN 0.180 nan 8.230 nan 0.000 0.433 13 L N -0.767 120.569 121.223 0.187 0.000 2.042 13 L HA -0.240 4.564 4.340 0.772 0.000 0.210 13 L C 2.615 179.548 176.870 0.105 0.000 1.076 13 L CA 1.614 56.547 54.840 0.155 0.000 0.749 13 L CB -0.747 41.405 42.059 0.154 0.000 0.893 13 L HN 0.300 nan 8.230 nan 0.000 0.432 14 T N -1.416 113.206 114.554 0.113 0.000 2.746 14 T HA -0.258 4.556 4.350 0.772 0.000 0.267 14 T C 1.290 176.033 174.700 0.072 0.000 1.039 14 T CA 1.634 63.781 62.100 0.078 0.000 1.142 14 T CB -0.367 68.551 68.868 0.084 0.000 0.866 14 T HN 0.535 nan 8.240 nan 0.000 0.444 15 W N 1.633 122.897 121.300 -0.059 0.000 2.354 15 W HA -0.072 5.050 4.660 0.771 0.000 0.315 15 W C 1.903 178.323 176.519 -0.166 0.000 1.206 15 W CA 0.615 57.892 57.345 -0.113 0.000 1.290 15 W CB -0.817 28.569 29.460 -0.123 0.000 1.152 15 W HN 0.160 nan 8.180 nan 0.000 0.489 16 L N 1.918 123.001 121.223 -0.234 0.000 2.046 16 L HA -0.238 4.565 4.340 0.772 0.000 0.208 16 L C 2.053 178.639 176.870 -0.474 0.000 1.077 16 L CA 2.306 56.813 54.840 -0.554 0.000 0.747 16 L CB -1.286 40.665 42.059 -0.181 0.000 0.896 16 L HN -0.018 nan 8.230 nan 0.000 0.432 17 N N 0.019 118.552 118.700 -0.277 0.000 2.166 17 N HA -0.119 5.084 4.740 0.772 0.000 0.186 17 N C 1.745 177.121 175.510 -0.224 0.000 1.019 17 N CA 1.440 54.353 53.050 -0.228 0.000 0.856 17 N CB -0.704 37.719 38.487 -0.107 0.000 0.993 17 N HN 0.553 nan 8.380 nan 0.000 0.426 18 G N 0.888 109.545 108.800 -0.237 0.000 2.394 18 G HA2 -0.142 4.281 3.960 0.772 0.000 0.215 18 G HA3 -0.142 4.281 3.960 0.772 0.000 0.215 18 G C 1.615 176.345 174.900 -0.283 0.000 1.165 18 G CA 0.290 45.267 45.100 -0.205 0.000 0.784 18 G HN 0.237 nan 8.290 nan 0.000 0.535 19 L N 0.174 121.091 121.223 -0.509 0.000 2.017 19 L HA 0.137 4.940 4.340 0.772 0.000 0.208 19 L C 2.140 178.808 176.870 -0.337 0.000 1.073 19 L CA 1.624 56.119 54.840 -0.575 0.000 0.745 19 L CB -0.159 41.194 42.059 -1.177 0.000 0.894 19 L HN 0.173 nan 8.230 nan 0.000 0.432 20 L N -0.579 120.447 121.223 -0.330 0.000 2.728 20 L HA 0.214 5.018 4.340 0.772 0.000 0.238 20 L C 0.431 177.215 176.870 -0.144 0.000 1.143 20 L CA 0.060 54.794 54.840 -0.178 0.000 0.937 20 L CB -0.349 41.619 42.059 -0.152 0.000 1.225 20 L HN 0.452 nan 8.230 nan 0.000 0.507 21 N N 1.405 120.013 118.700 -0.154 0.000 2.714 21 N HA -0.204 5.000 4.740 0.772 0.000 0.253 21 N C -0.918 174.540 175.510 -0.087 0.000 1.024 21 N CA 0.558 53.544 53.050 -0.107 0.000 0.726 21 N CB -1.057 37.379 38.487 -0.086 0.000 0.908 21 N HN 0.332 nan 8.380 nan 0.000 0.542 22 L N -0.330 120.813 121.223 -0.133 0.000 2.298 22 L HA 0.529 5.332 4.340 0.772 0.000 0.268 22 L C 0.894 177.725 176.870 -0.065 0.000 1.010 22 L CA -0.991 53.770 54.840 -0.133 0.000 0.812 22 L CB 1.317 43.116 42.059 -0.432 0.000 1.331 22 L HN 0.216 nan 8.230 nan 0.000 0.450 23 N N -0.495 118.234 118.700 0.048 0.000 2.610 23 N HA 0.162 5.366 4.740 0.772 0.000 0.307 23 N C -1.258 174.392 175.510 0.233 0.000 1.813 23 N CA -0.272 52.840 53.050 0.103 0.000 0.901 23 N CB 0.130 38.670 38.487 0.088 0.000 1.354 23 N HN 0.229 nan 8.380 nan 0.000 0.491 24 Y N 0.679 120.974 120.300 -0.008 0.000 2.411 24 Y HA 0.237 5.249 4.550 0.769 0.000 0.333 24 Y C 1.536 177.442 175.900 0.010 0.000 1.186 24 Y CA -0.256 57.838 58.100 -0.010 0.000 1.381 24 Y CB 1.028 39.475 38.460 -0.022 0.000 1.273 24 Y HN 0.047 nan 8.280 nan 0.000 0.546 25 K N 1.440 121.921 120.400 0.136 0.000 2.399 25 K HA 0.189 4.973 4.320 0.772 0.000 0.196 25 K C -0.169 176.485 176.600 0.090 0.000 1.103 25 K CA 0.418 56.760 56.287 0.091 0.000 0.986 25 K CB 0.678 33.208 32.500 0.049 0.000 0.952 25 K HN 0.558 nan 8.250 nan 0.000 0.541 26 K N 0.602 121.048 120.400 0.077 0.000 2.469 26 K HA 0.355 5.138 4.320 0.772 0.000 0.254 26 K C 0.699 177.378 176.600 0.132 0.000 0.939 26 K CA -0.635 55.715 56.287 0.105 0.000 0.812 26 K CB 2.178 34.716 32.500 0.063 0.000 1.301 26 K HN -0.322 nan 8.250 nan 0.000 0.433 27 I N 1.873 122.583 120.570 0.233 0.000 2.264 27 I HA -0.232 4.402 4.170 0.772 0.000 0.248 27 I C 1.472 177.659 176.117 0.116 0.000 1.111 27 I CA 1.700 63.118 61.300 0.197 0.000 1.382 27 I CB -0.683 37.410 38.000 0.155 0.000 1.060 27 I HN 0.725 nan 8.210 nan 0.000 0.418 28 E N 0.901 121.185 120.200 0.139 0.000 2.219 28 E HA -0.234 4.580 4.350 0.772 0.000 0.198 28 E C 1.957 178.504 176.600 -0.090 0.000 0.998 28 E CA 1.079 57.513 56.400 0.056 0.000 0.818 28 E CB -0.253 29.494 29.700 0.078 0.000 0.741 28 E HN 0.532 nan 8.360 nan 0.000 0.477 29 E N -0.599 119.485 120.200 -0.193 0.000 2.333 29 E HA -0.147 4.666 4.350 0.772 0.000 0.198 29 E C 1.375 177.672 176.600 -0.505 0.000 1.007 29 E CA 0.724 56.843 56.400 -0.469 0.000 0.845 29 E CB -0.106 29.090 29.700 -0.841 0.000 0.766 29 E HN 0.321 nan 8.360 nan 0.000 0.507 30 C N 0.490 119.641 119.300 -0.248 0.000 2.491 30 C HA 0.031 4.954 4.460 0.772 0.000 0.277 30 C C 2.481 177.213 174.990 -0.431 0.000 1.455 30 C CA 0.419 59.261 59.018 -0.293 0.000 1.758 30 C CB -1.222 26.461 27.740 -0.096 0.000 1.745 30 C HN 0.566 nan 8.230 nan 0.000 0.558 31 G N 1.179 109.831 108.800 -0.248 0.000 2.498 31 G HA2 -0.205 4.219 3.960 0.772 0.000 0.219 31 G HA3 -0.205 4.219 3.960 0.772 0.000 0.219 31 G C 1.688 176.400 174.900 -0.313 0.000 1.119 31 G CA 1.659 46.677 45.100 -0.137 0.000 0.766 31 G HN 0.614 nan 8.290 nan 0.000 0.552 32 T N -2.649 111.475 114.554 -0.716 0.000 3.072 32 T HA 0.289 5.103 4.350 0.772 0.000 0.266 32 T C 2.144 176.431 174.700 -0.688 0.000 1.127 32 T CA 1.010 62.426 62.100 -1.140 0.000 1.107 32 T CB -0.178 68.028 68.868 -1.104 0.000 0.910 32 T HN 1.284 nan 8.240 nan 0.000 0.513 33 G N 0.675 109.049 108.800 -0.709 0.000 2.234 33 G HA2 -0.270 4.153 3.960 0.772 0.000 0.260 33 G HA3 -0.270 4.153 3.960 0.772 0.000 0.260 33 G C 1.282 175.877 174.900 -0.509 0.000 0.987 33 G CA 0.552 45.136 45.100 -0.860 0.000 0.625 33 G HN 1.118 nan 8.290 nan 0.000 0.532 34 A N 0.617 123.156 122.820 -0.469 0.000 1.858 34 A HA 0.378 5.161 4.320 0.772 0.000 0.216 34 A C 2.887 180.314 177.584 -0.262 0.000 1.190 34 A CA 3.047 54.858 52.037 -0.376 0.000 0.617 34 A CB -1.027 17.568 19.000 -0.675 0.000 0.827 34 A HN 1.805 nan 8.150 nan 0.000 0.443 35 A N -1.226 121.385 122.820 -0.348 0.000 1.902 35 A HA -0.124 4.659 4.320 0.772 0.000 0.217 35 A C 2.110 179.748 177.584 0.089 0.000 1.181 35 A CA 1.479 53.435 52.037 -0.136 0.000 0.623 35 A CB -0.944 17.942 19.000 -0.189 0.000 0.818 35 A HN 0.692 nan 8.150 nan 0.000 0.443 36 Y N -0.778 119.573 120.300 0.086 0.000 2.128 36 Y HA -0.347 4.677 4.550 0.790 0.000 0.284 36 Y C 2.967 178.990 175.900 0.204 0.000 1.154 36 Y CA 0.736 58.958 58.100 0.202 0.000 1.149 36 Y CB -0.631 38.011 38.460 0.303 0.000 0.976 36 Y HN 0.390 nan 8.280 nan 0.000 0.505 37 C N -0.228 119.246 119.300 0.290 0.000 2.413 37 C HA -0.251 4.672 4.460 0.772 0.000 0.276 37 C C 2.760 177.902 174.990 0.252 0.000 1.236 37 C CA 1.585 60.753 59.018 0.250 0.000 1.735 37 C CB -1.069 26.773 27.740 0.170 0.000 2.031 37 C HN 0.560 nan 8.230 nan 0.000 0.474 38 Q N 0.021 119.973 119.800 0.254 0.000 2.224 38 Q HA 0.009 4.812 4.340 0.772 0.000 0.203 38 Q C 0.877 176.951 176.000 0.124 0.000 0.970 38 Q CA 0.745 56.686 55.803 0.230 0.000 0.865 38 Q CB -0.040 28.883 28.738 0.309 0.000 0.922 38 Q HN 0.628 nan 8.270 nan 0.000 0.445 42 S N 0.397 115.793 115.700 -0.506 0.000 2.419 42 S HA -0.078 4.856 4.470 0.772 0.000 0.233 42 S C 1.985 176.360 174.600 -0.376 0.000 1.016 42 S CA 1.101 58.675 58.200 -1.044 0.000 0.974 42 S CB -0.457 62.220 63.200 -0.873 0.000 0.786 42 S HN 0.452 nan 8.310 nan 0.000 0.492 43 I N -0.994 119.447 120.570 -0.216 0.000 2.429 43 I HA 0.046 4.680 4.170 0.772 0.000 0.247 43 I C 1.957 177.740 176.117 -0.557 0.000 1.099 43 I CA 0.994 62.053 61.300 -0.402 0.000 1.422 43 I CB -0.176 37.516 38.000 -0.513 0.000 1.112 43 I HN 0.229 nan 8.210 nan 0.000 0.430 44 Y N 0.396 120.635 120.300 -0.102 0.000 2.524 44 Y HA 0.307 5.319 4.550 0.770 0.000 0.270 44 Y C 1.946 177.856 175.900 0.016 0.000 1.094 44 Y CA 0.407 58.443 58.100 -0.107 0.000 1.276 44 Y CB -0.098 38.229 38.460 -0.221 0.000 1.130 44 Y HN 0.217 nan 8.280 nan 0.000 0.536 45 G N 1.397 110.304 108.800 0.179 0.000 2.203 45 G HA2 -0.332 4.092 3.960 0.772 0.000 0.263 45 G HA3 -0.332 4.092 3.960 0.772 0.000 0.263 45 G C 0.164 175.180 174.900 0.193 0.000 1.012 45 G CA 0.879 46.092 45.100 0.187 0.000 0.749 45 G HN 0.545 nan 8.290 nan 0.000 0.512 46 D N -0.940 119.600 120.400 0.234 0.000 2.571 46 D HA 0.226 5.329 4.640 0.772 0.000 0.239 46 D C 0.758 177.160 176.300 0.171 0.000 1.267 46 D CA -0.603 53.513 54.000 0.194 0.000 0.823 46 D CB -0.024 40.904 40.800 0.213 0.000 1.056 46 D HN 0.240 nan 8.370 nan 0.000 0.494 47 L N 2.184 123.516 121.223 0.182 0.000 2.371 47 L HA 0.397 5.201 4.340 0.772 0.000 0.272 47 L C -1.412 175.532 176.870 0.124 0.000 1.124 47 L CA -0.937 53.999 54.840 0.160 0.000 0.816 47 L CB 0.530 42.700 42.059 0.185 0.000 1.129 47 L HN 0.053 nan 8.230 nan 0.000 0.448 51 R N 0.649 121.189 120.500 0.066 0.000 2.312 51 R HA 0.329 5.132 4.340 0.772 0.000 0.205 51 R C 0.001 176.350 176.300 0.080 0.000 0.904 51 R CA 0.090 56.232 56.100 0.069 0.000 1.052 51 R CB 0.955 31.293 30.300 0.064 0.000 1.014 51 R HN -0.138 nan 8.270 nan 0.000 0.503 52 V N 2.972 122.946 119.914 0.100 0.000 2.508 52 V HA 0.042 4.625 4.120 0.772 0.000 0.281 52 V C 0.368 176.542 176.094 0.132 0.000 1.041 52 V CA -0.168 62.202 62.300 0.118 0.000 1.016 52 V CB 1.136 33.063 31.823 0.173 0.000 0.984 52 V HN 0.044 nan 8.190 nan 0.000 0.478 53 K N 5.260 125.714 120.400 0.088 0.000 2.127 53 K HA 0.147 4.930 4.320 0.772 0.000 0.261 53 K C 0.610 177.262 176.600 0.086 0.000 1.129 53 K CA -0.026 56.309 56.287 0.081 0.000 0.993 53 K CB -0.133 32.384 32.500 0.027 0.000 1.410 53 K HN 0.630 nan 8.250 nan 0.000 0.380 54 F N 1.835 121.792 119.950 0.012 0.000 2.134 54 F HA -0.147 4.845 4.527 0.775 0.000 0.299 54 F C 0.785 176.599 175.800 0.024 0.000 1.097 54 F CA 1.431 59.437 58.000 0.011 0.000 1.264 54 F CB 0.390 39.395 39.000 0.009 0.000 1.001 54 F HN 0.378 nan 8.300 nan 0.000 0.479 55 N N 0.818 119.599 118.700 0.136 0.000 2.908 55 N HA 0.301 5.504 4.740 0.772 0.000 0.316 55 N C -0.512 175.030 175.510 0.052 0.000 1.619 55 N CA 0.133 53.228 53.050 0.076 0.000 1.045 55 N CB 0.424 38.991 38.487 0.133 0.000 1.357 55 N HN 0.059 nan 8.380 nan 0.000 0.501 56 A N -0.415 122.433 122.820 0.047 0.000 2.322 56 A HA 0.484 5.267 4.320 0.772 0.000 0.269 56 A C 1.003 178.721 177.584 0.223 0.000 1.094 56 A CA 0.117 52.227 52.037 0.122 0.000 0.807 56 A CB 0.731 19.861 19.000 0.216 0.000 1.047 56 A HN 0.235 nan 8.150 nan 0.000 0.487 57 T N 0.149 114.776 114.554 0.121 0.000 2.993 57 T HA 0.390 5.203 4.350 0.772 0.000 0.260 57 T C 0.576 175.207 174.700 -0.115 0.000 0.939 57 T CA 0.720 62.882 62.100 0.102 0.000 0.886 57 T CB 0.199 69.089 68.868 0.037 0.000 1.209 57 T HN 1.020 nan 8.240 nan 0.000 0.518 58 A N 1.176 123.773 122.820 -0.373 0.000 2.305 58 A HA 0.563 5.347 4.320 0.772 0.000 0.322 58 A C 1.063 177.965 177.584 -1.137 0.000 1.187 58 A CA -0.459 51.255 52.037 -0.538 0.000 0.825 58 A CB 0.851 19.666 19.000 -0.310 0.000 1.164 58 A HN 0.356 nan 8.150 nan 0.000 0.498 59 E N 1.425 121.065 120.200 -0.933 0.000 2.160 59 E HA -0.275 4.538 4.350 0.772 0.000 0.195 59 E C 1.262 177.590 176.600 -0.454 0.000 0.991 59 E CA 2.214 58.069 56.400 -0.910 0.000 0.810 59 E CB -0.290 29.235 29.700 -0.293 0.000 0.742 59 E HN 0.938 nan 8.360 nan 0.000 0.466 60 Y N 0.176 120.305 120.300 -0.285 0.000 2.333 60 Y HA -0.035 4.978 4.550 0.772 0.000 0.290 60 Y C 1.545 177.396 175.900 -0.081 0.000 1.144 60 Y CA 1.295 59.319 58.100 -0.127 0.000 1.228 60 Y CB -0.353 38.052 38.460 -0.091 0.000 0.985 60 Y HN 0.016 nan 8.280 nan 0.000 0.542 61 E N -0.067 119.645 120.200 -0.812 0.000 2.112 61 E HA -0.065 4.749 4.350 0.772 0.000 0.190 61 E C 1.622 178.201 176.600 -0.034 0.000 0.979 61 E CA 0.808 56.905 56.400 -0.506 0.000 0.814 61 E CB -0.243 29.118 29.700 -0.565 0.000 0.762 61 E HN 0.443 nan 8.360 nan 0.000 0.460 62 F N 1.418 121.302 119.950 -0.110 0.000 2.171 62 F HA -0.147 4.844 4.527 0.773 0.000 0.300 62 F C 2.509 178.383 175.800 0.124 0.000 1.090 62 F CA 0.908 58.904 58.000 -0.006 0.000 1.293 62 F CB -1.100 37.953 39.000 0.089 0.000 1.013 62 F HN 0.011 nan 8.300 nan 0.000 0.486 63 Q N 0.344 120.320 119.800 0.294 0.000 2.135 63 Q HA -0.155 4.649 4.340 0.772 0.000 0.204 63 Q C 2.138 178.258 176.000 0.199 0.000 0.981 63 Q CA 2.427 58.382 55.803 0.252 0.000 0.856 63 Q CB -0.642 28.192 28.738 0.159 0.000 0.902 63 Q HN 0.321 nan 8.270 nan 0.000 0.425 64 T N 0.691 115.328 114.554 0.138 0.000 2.777 64 T HA -0.088 4.725 4.350 0.772 0.000 0.266 64 T C 1.353 176.100 174.700 0.078 0.000 1.040 64 T CA 1.236 63.397 62.100 0.102 0.000 1.141 64 T CB -0.249 68.668 68.868 0.082 0.000 0.868 64 T HN 0.342 nan 8.240 nan 0.000 0.444 65 N N 0.608 119.333 118.700 0.041 0.000 2.120 65 N HA -0.056 5.148 4.740 0.772 0.000 0.188 65 N C 1.579 177.027 175.510 -0.103 0.000 1.024 65 N CA 1.234 54.247 53.050 -0.063 0.000 0.852 65 N CB -0.549 37.822 38.487 -0.194 0.000 1.003 65 N HN 0.519 nan 8.380 nan 0.000 0.424 66 Y N 1.323 121.659 120.300 0.060 0.000 2.293 66 Y HA -0.019 4.998 4.550 0.778 0.000 0.291 66 Y C 2.223 178.123 175.900 -0.001 0.000 1.137 66 Y CA 0.905 59.015 58.100 0.018 0.000 1.202 66 Y CB 0.109 38.563 38.460 -0.009 0.000 0.990 66 Y HN 0.018 nan 8.280 nan 0.000 0.537 67 K N -0.022 120.468 120.400 0.150 0.000 2.155 67 K HA -0.110 4.673 4.320 0.772 0.000 0.203 67 K C 1.831 178.476 176.600 0.076 0.000 1.052 67 K CA 1.260 57.602 56.287 0.092 0.000 0.948 67 K CB -0.161 32.388 32.500 0.082 0.000 0.728 67 K HN 0.337 nan 8.250 nan 0.000 0.448 68 I N 0.781 121.398 120.570 0.078 0.000 2.252 68 I HA -0.256 4.378 4.170 0.772 0.000 0.245 68 I C 2.254 178.437 176.117 0.110 0.000 1.102 68 I CA 0.639 61.989 61.300 0.084 0.000 1.385 68 I CB -0.083 37.966 38.000 0.082 0.000 1.064 68 I HN 0.096 nan 8.210 nan 0.000 0.414 69 L N 0.525 121.812 121.223 0.107 0.000 2.017 69 L HA -0.237 4.566 4.340 0.772 0.000 0.208 69 L C 2.498 179.436 176.870 0.114 0.000 1.073 69 L CA 1.878 56.814 54.840 0.159 0.000 0.745 69 L CB -0.570 41.565 42.059 0.126 0.000 0.894 69 L HN 0.206 nan 8.230 nan 0.000 0.432 70 Q N -1.239 118.565 119.800 0.007 0.000 2.124 70 Q HA -0.179 4.625 4.340 0.772 0.000 0.202 70 Q C 2.241 178.280 176.000 0.065 0.000 0.977 70 Q CA 1.811 57.583 55.803 -0.052 0.000 0.850 70 Q CB -0.117 28.588 28.738 -0.055 0.000 0.901 70 Q HN 0.521 nan 8.270 nan 0.000 0.429 71 S N 0.030 115.775 115.700 0.074 0.000 2.382 71 S HA -0.179 4.754 4.470 0.772 0.000 0.228 71 S C 1.996 176.640 174.600 0.074 0.000 1.027 71 S CA 0.966 59.203 58.200 0.061 0.000 0.991 71 S CB -0.399 62.830 63.200 0.048 0.000 0.823 71 S HN 0.544 nan 8.310 nan 0.000 0.469 72 C N 0.967 120.356 119.300 0.147 0.000 2.432 72 C HA -0.049 4.875 4.460 0.772 0.000 0.277 72 C C 2.221 177.315 174.990 0.174 0.000 1.249 72 C CA 0.546 59.657 59.018 0.155 0.000 1.725 72 C CB -1.684 26.212 27.740 0.260 0.000 2.028 72 C HN 0.613 nan 8.230 nan 0.000 0.477 73 F N 0.728 120.676 119.950 -0.004 0.000 2.126 73 F HA -0.156 4.832 4.527 0.770 0.000 0.299 73 F C 2.974 178.750 175.800 -0.041 0.000 1.096 73 F CA 1.766 59.754 58.000 -0.019 0.000 1.255 73 F CB -0.508 38.481 39.000 -0.018 0.000 0.997 73 F HN 0.284 nan 8.300 nan 0.000 0.479 74 S N 0.125 115.917 115.700 0.154 0.000 2.355 74 S HA -0.233 4.700 4.470 0.772 0.000 0.222 74 S C 2.206 176.791 174.600 -0.026 0.000 1.031 74 S CA 1.388 59.619 58.200 0.052 0.000 0.993 74 S CB -0.348 62.871 63.200 0.033 0.000 0.859 74 S HN 0.329 nan 8.310 nan 0.000 0.453 75 R N -0.263 120.178 120.500 -0.098 0.000 2.091 75 R HA -0.117 4.687 4.340 0.772 0.000 0.238 75 R C 1.637 177.743 176.300 -0.324 0.000 1.136 75 R CA 1.934 57.890 56.100 -0.240 0.000 0.959 75 R CB -0.397 29.682 30.300 -0.368 0.000 0.856 75 R HN 0.532 nan 8.270 nan 0.000 0.437 76 H N -1.268 117.724 119.070 -0.130 0.000 2.539 76 H HA 0.174 5.192 4.556 0.770 0.000 0.269 76 H C 0.813 176.080 175.328 -0.102 0.000 0.980 76 H CA 0.751 56.693 56.048 -0.176 0.000 1.152 76 H CB 0.779 30.262 29.762 -0.465 0.000 1.407 76 H HN 0.573 nan 8.280 nan 0.000 0.564 77 G N 1.671 110.482 108.800 0.018 0.000 2.221 77 G HA2 -0.253 4.171 3.960 0.772 0.000 0.265 77 G HA3 -0.253 4.171 3.960 0.772 0.000 0.265 77 G C 0.097 175.013 174.900 0.027 0.000 1.041 77 G CA -0.072 45.045 45.100 0.029 0.000 0.807 77 G HN 0.200 nan 8.290 nan 0.000 0.502 78 I N 0.691 121.255 120.570 -0.011 0.000 2.436 78 I HA 0.157 4.791 4.170 0.772 0.000 0.289 78 I C 1.325 177.465 176.117 0.038 0.000 1.083 78 I CA -0.104 61.157 61.300 -0.066 0.000 1.372 78 I CB 0.703 38.447 38.000 -0.427 0.000 1.408 78 I HN 0.312 nan 8.210 nan 0.000 0.516 79 E N 3.321 123.546 120.200 0.041 0.000 2.371 79 E HA -0.106 4.707 4.350 0.772 0.000 0.194 79 E C 0.633 177.232 176.600 -0.002 0.000 1.012 79 E CA 0.160 56.582 56.400 0.037 0.000 0.860 79 E CB 0.183 29.905 29.700 0.037 0.000 0.811 79 E HN 0.368 nan 8.360 nan 0.000 0.502 80 K N 2.527 122.894 120.400 -0.056 0.000 2.550 80 K HA -0.064 4.720 4.320 0.772 0.000 0.280 80 K C -0.223 176.250 176.600 -0.212 0.000 0.987 80 K CA 0.295 56.415 56.287 -0.278 0.000 1.048 80 K CB 0.390 32.384 32.500 -0.843 0.000 0.879 80 K HN -0.049 nan 8.250 nan 0.000 0.491 81 T N 0.286 114.628 114.554 -0.353 0.000 2.899 81 T HA 0.444 5.258 4.350 0.772 0.000 0.295 81 T C -0.273 174.021 174.700 -0.677 0.000 1.033 81 T CA -0.940 60.860 62.100 -0.500 0.000 1.084 81 T CB 0.988 69.460 68.868 -0.660 0.000 0.979 81 T HN 0.202 nan 8.240 nan 0.000 0.532 82 V N 3.317 122.774 119.914 -0.761 0.000 2.445 82 V HA 0.229 4.813 4.120 0.772 0.000 0.283 82 V C -1.368 174.332 176.094 -0.657 0.000 1.014 82 V CA -1.054 60.778 62.300 -0.781 0.000 0.852 82 V CB 0.344 31.726 31.823 -0.735 0.000 1.021 82 V HN 0.883 nan 8.190 nan 0.000 0.435 83 Y N 3.384 123.459 120.300 -0.374 0.000 2.714 83 Y HA 0.291 4.811 4.550 -0.050 0.000 0.333 83 Y C 1.434 177.099 175.900 -0.391 0.000 1.220 83 Y CA -0.747 57.172 58.100 -0.302 0.000 1.513 83 Y CB 0.332 38.661 38.460 -0.219 0.000 1.435 83 Y HN 0.407 nan 8.280 nan 0.000 0.489 84 V N 1.403 121.120 119.914 -0.328 0.000 2.282 84 V HA -0.394 4.190 4.120 0.772 0.000 0.249 84 V C 1.626 177.478 176.094 -0.404 0.000 1.057 84 V CA 2.518 64.475 62.300 -0.572 0.000 1.032 84 V CB -0.552 31.000 31.823 -0.452 0.000 0.645 84 V HN 0.737 nan 8.190 nan 0.000 0.447 85 D N 0.104 120.379 120.400 -0.208 0.000 2.203 85 D HA -0.249 4.855 4.640 0.772 0.000 0.199 85 D C 1.881 178.110 176.300 -0.118 0.000 0.997 85 D CA 1.357 55.276 54.000 -0.134 0.000 0.863 85 D CB -0.335 40.412 40.800 -0.089 0.000 0.928 85 D HN 0.333 nan 8.370 nan 0.000 0.458 86 K N -0.219 120.111 120.400 -0.116 0.000 2.098 86 K HA 0.219 5.002 4.320 0.772 0.000 0.203 86 K C 2.083 178.632 176.600 -0.084 0.000 1.051 86 K CA 0.431 56.670 56.287 -0.079 0.000 0.957 86 K CB -0.192 32.282 32.500 -0.044 0.000 0.738 86 K HN 0.179 nan 8.250 nan 0.000 0.447 87 L N 0.242 121.366 121.223 -0.166 0.000 2.072 87 L HA 0.014 4.818 4.340 0.772 0.000 0.205 87 L C 2.227 179.052 176.870 -0.074 0.000 1.079 87 L CA 0.790 55.558 54.840 -0.119 0.000 0.752 87 L CB -0.277 41.661 42.059 -0.202 0.000 0.906 87 L HN 0.120 nan 8.230 nan 0.000 0.436 88 I N -0.072 120.372 120.570 -0.211 0.000 2.700 88 I HA -0.250 4.383 4.170 0.772 0.000 0.261 88 I C 2.275 178.452 176.117 0.101 0.000 1.219 88 I CA 1.028 62.326 61.300 -0.003 0.000 1.463 88 I CB -0.063 37.909 38.000 -0.047 0.000 1.092 88 I HN 0.216 nan 8.210 nan 0.000 0.452 89 R N -0.435 120.087 120.500 0.036 0.000 2.313 89 R HA 0.041 4.845 4.340 0.772 0.000 0.199 89 R C 0.891 177.227 176.300 0.060 0.000 0.958 89 R CA 0.438 56.573 56.100 0.059 0.000 1.047 89 R CB -0.276 30.040 30.300 0.027 0.000 0.955 89 R HN 0.465 nan 8.270 nan 0.000 0.481 90 C N 1.293 120.619 119.300 0.043 0.000 4.432 90 C HA -0.165 4.758 4.460 0.772 0.000 0.294 90 C C 0.668 175.692 174.990 0.056 0.000 1.398 90 C CA 0.461 59.493 59.018 0.024 0.000 1.988 90 C CB -2.306 25.436 27.740 0.002 0.000 1.251 90 C HN 0.490 nan 8.230 nan 0.000 0.791 91 K N -0.252 120.186 120.400 0.064 0.000 2.270 91 K HA 0.324 5.108 4.320 0.772 0.000 0.276 91 K C 1.021 177.699 176.600 0.130 0.000 1.023 91 K CA -0.579 55.766 56.287 0.095 0.000 0.955 91 K CB 0.259 32.800 32.500 0.070 0.000 0.975 91 K HN 0.223 nan 8.250 nan 0.000 0.471 92 F N 3.181 123.156 119.950 0.043 0.000 2.046 92 F HA -0.271 4.729 4.527 0.788 0.000 0.297 92 F C 2.289 178.136 175.800 0.078 0.000 1.123 92 F CA 2.024 60.059 58.000 0.057 0.000 1.199 92 F CB -0.292 38.734 39.000 0.045 0.000 0.972 92 F HN 0.747 nan 8.300 nan 0.000 0.474 93 Q N 0.966 120.789 119.800 0.039 0.000 2.061 93 Q HA -0.220 4.584 4.340 0.772 0.000 0.204 93 Q C 1.919 177.871 176.000 -0.080 0.000 0.984 93 Q CA 2.463 58.229 55.803 -0.062 0.000 0.846 93 Q CB -0.778 28.026 28.738 0.110 0.000 0.902 93 Q HN 0.565 nan 8.270 nan 0.000 0.421 94 D N -0.540 119.855 120.400 -0.007 0.000 2.117 94 D HA -0.149 4.955 4.640 0.772 0.000 0.197 94 D C 1.468 177.801 176.300 0.056 0.000 0.987 94 D CA 1.121 55.138 54.000 0.028 0.000 0.829 94 D CB -0.208 40.609 40.800 0.027 0.000 0.961 94 D HN 0.379 nan 8.370 nan 0.000 0.460 95 N N 0.855 119.584 118.700 0.048 0.000 2.270 95 N HA -0.093 5.111 4.740 0.772 0.000 0.181 95 N C 2.092 177.665 175.510 0.105 0.000 1.016 95 N CA 0.208 53.362 53.050 0.174 0.000 0.870 95 N CB -0.104 38.491 38.487 0.180 0.000 0.979 95 N HN 0.140 nan 8.380 nan 0.000 0.431 96 L N 2.136 123.265 121.223 -0.157 0.000 2.012 96 L HA -0.139 4.665 4.340 0.772 0.000 0.210 96 L C 1.957 178.811 176.870 -0.027 0.000 1.073 96 L CA 1.772 56.482 54.840 -0.217 0.000 0.748 96 L CB -0.502 41.218 42.059 -0.565 0.000 0.891 96 L HN 0.080 nan 8.230 nan 0.000 0.431 97 E N -1.294 118.910 120.200 0.007 0.000 2.077 97 E HA -0.252 4.562 4.350 0.772 0.000 0.193 97 E C 2.049 178.743 176.600 0.157 0.000 0.989 97 E CA 1.460 57.908 56.400 0.080 0.000 0.800 97 E CB -0.304 29.448 29.700 0.087 0.000 0.746 97 E HN 0.513 nan 8.360 nan 0.000 0.452 98 F N 1.116 121.068 119.950 0.003 0.000 2.146 98 F HA -0.130 4.834 4.527 0.728 0.000 0.298 98 F C 2.061 177.884 175.800 0.038 0.000 1.096 98 F CA 0.751 58.731 58.000 -0.032 0.000 1.275 98 F CB -0.150 38.722 39.000 -0.213 0.000 1.008 98 F HN -0.010 nan 8.300 nan 0.000 0.480 99 L N 0.487 121.779 121.223 0.115 0.000 2.083 99 L HA -0.195 4.608 4.340 0.772 0.000 0.209 99 L C 2.242 179.132 176.870 0.033 0.000 1.083 99 L CA 1.754 56.674 54.840 0.132 0.000 0.752 99 L CB -0.950 41.277 42.059 0.280 0.000 0.899 99 L HN 0.231 nan 8.230 nan 0.000 0.433 100 Q N -1.848 117.969 119.800 0.029 0.000 2.050 100 Q HA -0.279 4.524 4.340 0.772 0.000 0.202 100 Q C 2.016 177.995 176.000 -0.036 0.000 0.980 100 Q CA 2.253 58.042 55.803 -0.023 0.000 0.840 100 Q CB -0.549 28.197 28.738 0.014 0.000 0.898 100 Q HN 0.706 nan 8.270 nan 0.000 0.424 101 W N 1.256 122.465 121.300 -0.152 0.000 2.381 101 W HA -0.132 5.027 4.660 0.831 0.000 0.301 101 W C 1.548 177.968 176.519 -0.166 0.000 1.205 101 W CA 1.064 58.315 57.345 -0.157 0.000 1.285 101 W CB -0.169 29.177 29.460 -0.191 0.000 1.133 101 W HN 0.019 nan 8.180 nan 0.000 0.521 102 L N 0.924 122.047 121.223 -0.167 0.000 2.042 102 L HA -0.262 4.542 4.340 0.772 0.000 0.210 102 L C 2.681 179.445 176.870 -0.177 0.000 1.076 102 L CA 2.009 56.702 54.840 -0.245 0.000 0.749 102 L CB -0.957 41.061 42.059 -0.068 0.000 0.893 102 L HN -0.020 nan 8.230 nan 0.000 0.432 103 K N 0.216 120.486 120.400 -0.217 0.000 2.103 103 K HA -0.232 4.552 4.320 0.772 0.000 0.207 103 K C 2.116 178.556 176.600 -0.266 0.000 1.048 103 K CA 1.409 57.431 56.287 -0.442 0.000 0.930 103 K CB 0.157 32.100 32.500 -0.929 0.000 0.716 103 K HN 0.018 nan 8.250 nan 0.000 0.444 104 K N -0.192 120.013 120.400 -0.325 0.000 2.057 104 K HA -0.138 4.646 4.320 0.772 0.000 0.206 104 K C 1.977 178.400 176.600 -0.295 0.000 1.050 104 K CA 1.557 57.667 56.287 -0.295 0.000 0.935 104 K CB -0.660 31.653 32.500 -0.313 0.000 0.715 104 K HN 0.311 nan 8.250 nan 0.000 0.439 105 H N -1.295 117.410 119.070 -0.608 0.000 2.353 105 H HA -0.143 4.881 4.556 0.780 0.000 0.300 105 H C 1.788 177.038 175.328 -0.130 0.000 1.090 105 H CA 2.078 57.822 56.048 -0.506 0.000 1.327 105 H CB -0.239 28.922 29.762 -1.002 0.000 1.383 105 H HN 0.356 nan 8.280 nan 0.000 0.508 106 W N 0.821 122.000 121.300 -0.202 0.000 2.355 106 W HA -0.164 4.957 4.660 0.768 0.000 0.309 106 W C 2.050 178.480 176.519 -0.149 0.000 1.206 106 W CA 2.007 59.282 57.345 -0.117 0.000 1.284 106 W CB -0.522 28.996 29.460 0.096 0.000 1.145 106 W HN 0.219 nan 8.180 nan 0.000 0.502 107 I N 0.385 120.959 120.570 0.007 0.000 2.163 107 I HA -0.348 4.285 4.170 0.772 0.000 0.243 107 I C 2.704 178.602 176.117 -0.365 0.000 1.085 107 I CA 1.956 63.138 61.300 -0.198 0.000 1.347 107 I CB -0.670 37.280 38.000 -0.084 0.000 1.044 107 I HN 0.018 nan 8.210 nan 0.000 0.408 108 R N -0.154 120.133 120.500 -0.355 0.000 2.119 108 R HA -0.123 4.680 4.340 0.772 0.000 0.222 108 R C 1.715 177.571 176.300 -0.741 0.000 1.088 108 R CA 1.451 57.251 56.100 -0.501 0.000 0.984 108 R CB 0.006 30.011 30.300 -0.493 0.000 0.884 108 R HN 0.448 nan 8.270 nan 0.000 0.447 109 H N -1.366 117.378 119.070 -0.543 0.000 2.874 109 H HA 0.187 5.206 4.556 0.772 0.000 0.264 109 H C -0.251 174.725 175.328 -0.587 0.000 1.007 109 H CA -0.265 55.447 56.048 -0.561 0.000 1.207 109 H CB 0.487 29.829 29.762 -0.700 0.000 1.487 109 H HN -0.145 nan 8.280 nan 0.000 0.505 110 K N 3.076 123.101 120.400 -0.625 0.000 2.436 110 K HA 0.004 4.788 4.320 0.772 0.000 0.282 110 K C -0.335 175.969 176.600 -0.493 0.000 1.044 110 K CA -0.223 55.652 56.287 -0.686 0.000 1.028 110 K CB 0.146 31.881 32.500 -1.275 0.000 0.919 110 K HN 0.293 nan 8.250 nan 0.000 0.474 111 D N 2.607 122.801 120.400 -0.343 0.000 2.469 111 D HA 0.054 5.158 4.640 0.772 0.000 0.278 111 D C 0.274 176.460 176.300 -0.189 0.000 1.231 111 D CA -0.071 53.784 54.000 -0.241 0.000 1.075 111 D CB 0.230 40.924 40.800 -0.177 0.000 1.121 111 D HN 0.498 nan 8.370 nan 0.000 0.571 112 E N -0.666 119.457 120.200 -0.129 0.000 2.208 112 E HA 0.033 4.847 4.350 0.772 0.000 0.193 112 E C 0.448 177.018 176.600 -0.049 0.000 0.988 112 E CA 0.546 56.894 56.400 -0.087 0.000 0.828 112 E CB -0.458 29.201 29.700 -0.069 0.000 0.763 112 E HN 0.511 nan 8.360 nan 0.000 0.478 113 S N 0.255 115.930 115.700 -0.041 0.000 2.563 113 S HA 0.047 4.981 4.470 0.772 0.000 0.284 113 S C 0.449 175.069 174.600 0.032 0.000 1.331 113 S CA -0.862 57.337 58.200 -0.002 0.000 1.047 113 S CB 1.100 64.304 63.200 0.007 0.000 0.859 113 S HN 0.036 nan 8.310 nan 0.000 0.514 114 V N 3.139 123.081 119.914 0.047 0.000 2.686 114 V HA 0.452 5.036 4.120 0.772 0.000 0.295 114 V C -0.975 175.198 176.094 0.133 0.000 1.057 114 V CA -0.608 61.736 62.300 0.075 0.000 1.012 114 V CB 1.033 32.878 31.823 0.038 0.000 1.006 114 V HN 0.858 nan 8.190 nan 0.000 0.477 115 Y N 4.626 124.931 120.300 0.008 0.000 2.364 115 Y HA 0.505 5.520 4.550 0.775 0.000 0.340 115 Y C -0.368 175.517 175.900 -0.025 0.000 0.975 115 Y CA -1.104 56.996 58.100 0.000 0.000 1.089 115 Y CB 1.719 40.198 38.460 0.031 0.000 1.192 115 Y HN 0.687 nan 8.280 nan 0.000 0.454 116 D N 8.639 128.676 120.400 -0.604 0.000 2.477 116 D HA 0.264 5.368 4.640 0.772 0.000 0.239 116 D C -1.915 173.929 176.300 -0.759 0.000 1.102 116 D CA -2.414 51.299 54.000 -0.478 0.000 0.901 116 D CB 1.637 42.249 40.800 -0.314 0.000 1.026 116 D HN 0.364 nan 8.370 nan 0.000 0.515 117 P HA -0.139 nan 4.420 nan 0.000 0.215 117 P C 0.771 177.805 177.300 -0.443 0.000 1.153 117 P CA 0.934 63.784 63.100 -0.416 0.000 0.853 117 P CB 0.728 32.366 31.700 -0.103 0.000 0.788 118 D N 0.398 120.544 120.400 -0.424 0.000 2.097 118 D HA -0.109 4.994 4.640 0.772 0.000 0.195 118 D C 2.179 177.910 176.300 -0.948 0.000 0.989 118 D CA 1.621 55.287 54.000 -0.557 0.000 0.827 118 D CB -0.505 40.079 40.800 -0.361 0.000 0.966 118 D HN 0.133 nan 8.370 nan 0.000 0.456 119 A N 1.651 123.961 122.820 -0.850 0.000 1.933 119 A HA -0.167 4.617 4.320 0.772 0.000 0.218 119 A C 2.143 179.426 177.584 -0.501 0.000 1.175 119 A CA 1.056 52.633 52.037 -0.767 0.000 0.628 119 A CB -0.284 18.513 19.000 -0.338 0.000 0.814 119 A HN 0.024 nan 8.150 nan 0.000 0.444 120 R N -0.169 120.056 120.500 -0.458 0.000 2.152 120 R HA -0.025 4.779 4.340 0.772 0.000 0.232 120 R C 1.460 177.600 176.300 -0.266 0.000 1.117 120 R CA 1.040 56.957 56.100 -0.305 0.000 0.981 120 R CB -0.412 29.713 30.300 -0.293 0.000 0.870 120 R HN 0.575 nan 8.270 nan 0.000 0.451 121 R N 0.597 120.861 120.500 -0.394 0.000 2.359 121 R HA 0.141 4.944 4.340 0.772 0.000 0.231 121 R C 0.070 176.198 176.300 -0.287 0.000 0.913 121 R CA -0.194 55.675 56.100 -0.386 0.000 1.075 121 R CB 0.251 30.172 30.300 -0.631 0.000 1.087 121 R HN 0.036 nan 8.270 nan 0.000 0.515 122 K N 0.399 120.621 120.400 -0.297 0.000 3.071 122 K HA -0.233 4.550 4.320 0.772 0.000 0.265 122 K C -1.042 175.565 176.600 0.011 0.000 1.060 122 K CA 0.860 57.083 56.287 -0.108 0.000 0.767 122 K CB -1.711 30.785 32.500 -0.005 0.000 1.241 122 K HN 0.389 nan 8.250 nan 0.000 0.486 123 Y N -2.337 117.894 120.300 -0.116 0.000 3.929 123 Y HA -0.342 4.672 4.550 0.774 0.000 0.225 123 Y C 0.799 176.649 175.900 -0.082 0.000 1.200 123 Y CA 1.126 59.166 58.100 -0.100 0.000 1.791 123 Y CB -1.812 36.608 38.460 -0.067 0.000 1.561 123 Y HN 0.319 nan 8.280 nan 0.000 0.657 124 R N 0.000 120.454 120.500 -0.076 0.000 2.786 124 R HA 0.000 4.803 4.340 0.772 0.000 0.208 124 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 124 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 124 R HN 0.000 nan 8.270 nan 0.000 0.535