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 2wu2_1_D DATA FIRST_RESID 11 DATA SEQUENCE NGVHDFILVR ATAIVLTLYI IYMVGFFATS GELTYEVWIG FFASAFTKVF DATA SEQUENCE TLLALFSILI HAWIGMWQVL TDYVKPLALR LMLQLVIVVA LVVYVIYGFV DATA SEQUENCE VVWGV 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.540 175.510 0.051 0.000 1.280 11 N CA 0.000 53.063 53.050 0.022 0.000 0.885 11 N CB 0.000 38.495 38.487 0.014 0.000 1.341 12 G N -0.490 108.338 108.800 0.046 0.000 2.403 12 G HA2 -0.093 3.867 3.960 0.001 0.000 0.216 12 G HA3 -0.093 3.867 3.960 0.001 0.000 0.216 12 G C 0.962 175.917 174.900 0.092 0.000 1.154 12 G CA 1.193 46.330 45.100 0.061 0.000 0.784 12 G HN 0.337 nan 8.290 nan 0.000 0.538 13 V N 0.160 120.119 119.914 0.074 0.000 2.427 13 V HA -0.182 3.939 4.120 0.001 0.000 0.248 13 V C 2.358 178.572 176.094 0.200 0.000 1.051 13 V CA 1.924 64.283 62.300 0.098 0.000 1.048 13 V CB -0.680 31.172 31.823 0.049 0.000 0.666 13 V HN 0.546 nan 8.190 nan 0.000 0.456 14 H N 0.172 119.277 119.070 0.057 0.000 2.293 14 H HA -0.194 4.362 4.556 0.001 0.000 0.300 14 H C 2.236 177.597 175.328 0.055 0.000 1.082 14 H CA 1.976 58.052 56.048 0.047 0.000 1.308 14 H CB 0.119 29.888 29.762 0.011 0.000 1.375 14 H HN 0.380 nan 8.280 nan 0.000 0.495 15 D N 0.234 120.652 120.400 0.030 0.000 2.116 15 D HA -0.187 4.453 4.640 0.001 0.000 0.193 15 D C 2.057 178.363 176.300 0.010 0.000 0.998 15 D CA 1.047 55.017 54.000 -0.049 0.000 0.836 15 D CB -0.816 39.961 40.800 -0.038 0.000 0.951 15 D HN 0.326 nan 8.370 nan 0.000 0.449 16 F N 1.064 120.985 119.950 -0.048 0.000 2.095 16 F HA -0.166 4.362 4.527 0.001 0.000 0.298 16 F C 2.276 178.059 175.800 -0.029 0.000 1.104 16 F CA 1.267 59.249 58.000 -0.030 0.000 1.232 16 F CB -0.228 38.770 39.000 -0.004 0.000 0.987 16 F HN -0.102 nan 8.300 nan 0.000 0.475 17 I N -0.163 120.502 120.570 0.158 0.000 2.252 17 I HA -0.318 3.852 4.170 0.001 0.000 0.245 17 I C 2.338 178.421 176.117 -0.056 0.000 1.102 17 I CA 1.147 62.478 61.300 0.052 0.000 1.385 17 I CB -0.480 37.590 38.000 0.116 0.000 1.064 17 I HN 0.187 nan 8.210 nan 0.000 0.414 18 L N -0.209 120.952 121.223 -0.103 0.000 2.083 18 L HA -0.201 4.140 4.340 0.001 0.000 0.209 18 L C 2.570 179.404 176.870 -0.060 0.000 1.083 18 L CA 0.945 55.720 54.840 -0.108 0.000 0.752 18 L CB -0.523 41.419 42.059 -0.194 0.000 0.899 18 L HN 0.097 nan 8.230 nan 0.000 0.433 19 V N -0.085 119.757 119.914 -0.120 0.000 2.295 19 V HA -0.300 3.820 4.120 0.001 0.000 0.246 19 V C 2.603 178.689 176.094 -0.013 0.000 1.049 19 V CA 1.872 64.087 62.300 -0.141 0.000 1.024 19 V CB -0.509 31.137 31.823 -0.295 0.000 0.648 19 V HN 0.407 nan 8.190 nan 0.000 0.447 20 R N -0.092 120.335 120.500 -0.121 0.000 2.073 20 R HA 0.005 4.345 4.340 0.001 0.000 0.229 20 R C 2.424 178.723 176.300 -0.002 0.000 1.120 20 R CA 1.332 57.383 56.100 -0.082 0.000 0.967 20 R CB -0.689 29.498 30.300 -0.189 0.000 0.862 20 R HN 0.520 nan 8.270 nan 0.000 0.436 21 A N 0.681 123.501 122.820 -0.001 0.000 1.883 21 A HA -0.224 4.096 4.320 0.001 0.000 0.217 21 A C 2.240 179.855 177.584 0.051 0.000 1.186 21 A CA 2.297 54.348 52.037 0.023 0.000 0.624 21 A CB -1.209 17.800 19.000 0.015 0.000 0.822 21 A HN 0.520 nan 8.150 nan 0.000 0.444 22 T N -2.187 112.415 114.554 0.081 0.000 2.867 22 T HA 0.141 4.492 4.350 0.001 0.000 0.268 22 T C 1.939 176.679 174.700 0.067 0.000 1.057 22 T CA 1.518 63.679 62.100 0.101 0.000 1.136 22 T CB -0.570 68.396 68.868 0.163 0.000 0.874 22 T HN 0.596 nan 8.240 nan 0.000 0.466 23 A N 1.808 124.686 122.820 0.097 0.000 1.908 23 A HA 0.059 4.380 4.320 0.001 0.000 0.218 23 A C 2.359 179.962 177.584 0.032 0.000 1.181 23 A CA 1.504 53.552 52.037 0.018 0.000 0.627 23 A CB -0.907 18.150 19.000 0.094 0.000 0.818 23 A HN 0.583 nan 8.150 nan 0.000 0.445 24 I N -0.506 120.095 120.570 0.051 0.000 2.179 24 I HA -0.228 3.942 4.170 0.001 0.000 0.242 24 I C 2.352 178.526 176.117 0.095 0.000 1.088 24 I CA 1.235 62.574 61.300 0.064 0.000 1.357 24 I CB -0.380 37.654 38.000 0.055 0.000 1.051 24 I HN 0.157 nan 8.210 nan 0.000 0.409 25 V N 0.949 120.922 119.914 0.098 0.000 2.343 25 V HA -0.275 3.846 4.120 0.001 0.000 0.247 25 V C 2.358 178.566 176.094 0.190 0.000 1.051 25 V CA 1.762 64.153 62.300 0.152 0.000 1.036 25 V CB -0.517 31.377 31.823 0.119 0.000 0.654 25 V HN 0.376 nan 8.190 nan 0.000 0.451 26 L N -0.532 120.751 121.223 0.100 0.000 2.141 26 L HA -0.137 4.203 4.340 0.001 0.000 0.209 26 L C 2.594 179.532 176.870 0.114 0.000 1.094 26 L CA 1.638 56.530 54.840 0.086 0.000 0.763 26 L CB -0.855 41.187 42.059 -0.028 0.000 0.908 26 L HN 0.344 nan 8.230 nan 0.000 0.437 27 T N 0.279 114.888 114.554 0.092 0.000 2.746 27 T HA -0.144 4.206 4.350 0.001 0.000 0.267 27 T C 1.948 176.725 174.700 0.127 0.000 1.039 27 T CA 1.229 63.383 62.100 0.090 0.000 1.142 27 T CB -0.195 68.717 68.868 0.074 0.000 0.866 27 T HN 0.191 nan 8.240 nan 0.000 0.444 28 L N -0.469 120.868 121.223 0.190 0.000 2.056 28 L HA -0.060 4.281 4.340 0.001 0.000 0.207 28 L C 2.363 179.367 176.870 0.224 0.000 1.078 28 L CA 1.348 56.355 54.840 0.279 0.000 0.749 28 L CB -0.601 41.698 42.059 0.400 0.000 0.901 28 L HN 0.234 nan 8.230 nan 0.000 0.433 29 Y N 0.736 120.975 120.300 -0.102 0.000 2.181 29 Y HA -0.250 4.300 4.550 0.001 0.000 0.288 29 Y C 2.338 178.135 175.900 -0.172 0.000 1.146 29 Y CA 1.456 59.208 58.100 -0.580 0.000 1.164 29 Y CB -0.149 37.992 38.460 -0.533 0.000 0.982 29 Y HN 0.015 nan 8.280 nan 0.000 0.515 30 I N -0.524 120.023 120.570 -0.037 0.000 2.252 30 I HA -0.315 3.856 4.170 0.001 0.000 0.245 30 I C 2.248 178.346 176.117 -0.032 0.000 1.102 30 I CA 1.394 62.664 61.300 -0.049 0.000 1.385 30 I CB -0.353 37.669 38.000 0.038 0.000 1.064 30 I HN 0.179 nan 8.210 nan 0.000 0.414 31 I N -0.328 120.261 120.570 0.032 0.000 2.163 31 I HA -0.368 3.802 4.170 0.001 0.000 0.243 31 I C 2.574 178.740 176.117 0.082 0.000 1.085 31 I CA 1.696 63.037 61.300 0.067 0.000 1.347 31 I CB -0.527 37.538 38.000 0.110 0.000 1.044 31 I HN 0.222 nan 8.210 nan 0.000 0.408 32 Y N 1.087 121.360 120.300 -0.046 0.000 2.097 32 Y HA -0.315 4.235 4.550 0.001 0.000 0.282 32 Y C 2.580 178.453 175.900 -0.045 0.000 1.152 32 Y CA 1.795 59.887 58.100 -0.014 0.000 1.136 32 Y CB -0.112 38.316 38.460 -0.054 0.000 0.975 32 Y HN 0.008 nan 8.280 nan 0.000 0.498 33 M N -0.928 118.550 119.600 -0.203 0.000 2.077 33 M HA -0.176 4.305 4.480 0.001 0.000 0.261 33 M C 2.245 178.601 176.300 0.094 0.000 1.070 33 M CA 1.297 56.520 55.300 -0.128 0.000 1.125 33 M CB -1.443 31.067 32.600 -0.149 0.000 1.339 33 M HN 0.225 nan 8.290 nan 0.000 0.409 34 V N 0.616 120.579 119.914 0.081 0.000 2.287 34 V HA -0.227 3.893 4.120 0.001 0.000 0.248 34 V C 2.668 178.792 176.094 0.050 0.000 1.053 34 V CA 2.171 64.538 62.300 0.113 0.000 1.027 34 V CB -1.783 30.065 31.823 0.042 0.000 0.646 34 V HN 0.598 nan 8.190 nan 0.000 0.447 35 G N -0.724 108.067 108.800 -0.016 0.000 2.469 35 G HA2 -0.365 3.595 3.960 0.001 0.000 0.219 35 G HA3 -0.365 3.595 3.960 0.001 0.000 0.219 35 G C 1.519 176.335 174.900 -0.140 0.000 1.150 35 G CA 1.282 46.346 45.100 -0.060 0.000 0.763 35 G HN 0.501 nan 8.290 nan 0.000 0.561 36 F N 0.968 120.672 119.950 -0.410 0.000 2.046 36 F HA 0.001 4.528 4.527 0.001 0.000 0.297 36 F C 2.362 177.885 175.800 -0.462 0.000 1.123 36 F CA 1.388 58.996 58.000 -0.653 0.000 1.199 36 F CB -0.575 37.605 39.000 -1.367 0.000 0.972 36 F HN 0.108 nan 8.300 nan 0.000 0.474 37 F N 0.776 120.438 119.950 -0.480 0.000 2.154 37 F HA -0.162 4.365 4.527 0.001 0.000 0.301 37 F C 2.556 178.151 175.800 -0.343 0.000 1.087 37 F CA 1.510 59.260 58.000 -0.416 0.000 1.274 37 F CB -1.305 37.617 39.000 -0.129 0.000 1.009 37 F HN 0.111 nan 8.300 nan 0.000 0.485 38 A N -1.085 121.694 122.820 -0.067 0.000 2.206 38 A HA -0.004 4.317 4.320 0.001 0.000 0.211 38 A C 1.735 179.238 177.584 -0.136 0.000 1.158 38 A CA 1.615 53.604 52.037 -0.080 0.000 0.761 38 A CB -0.924 18.049 19.000 -0.046 0.000 0.801 38 A HN 0.386 nan 8.150 nan 0.000 0.473 39 T N -4.377 110.040 114.554 -0.230 0.000 3.087 39 T HA 0.094 4.444 4.350 0.001 0.000 0.283 39 T C 1.503 176.034 174.700 -0.282 0.000 0.956 39 T CA 0.778 62.754 62.100 -0.207 0.000 0.894 39 T CB -0.443 68.328 68.868 -0.162 0.000 1.160 39 T HN 0.442 nan 8.240 nan 0.000 0.532 40 S N 1.270 116.689 115.700 -0.469 0.000 2.406 40 S HA 0.428 4.898 4.470 0.001 0.000 0.228 40 S C 1.804 176.241 174.600 -0.272 0.000 1.020 40 S CA 0.725 58.601 58.200 -0.540 0.000 0.965 40 S CB -0.956 61.626 63.200 -1.030 0.000 0.798 40 S HN 1.500 nan 8.310 nan 0.000 0.488 41 G N 1.818 110.492 108.800 -0.210 0.000 2.539 41 G HA2 -0.249 3.711 3.960 0.001 0.000 0.256 41 G HA3 -0.249 3.711 3.960 0.001 0.000 0.256 41 G C -0.657 174.186 174.900 -0.096 0.000 1.233 41 G CA -0.115 44.913 45.100 -0.120 0.000 0.936 41 G HN 0.502 nan 8.290 nan 0.000 0.571 42 E N 0.241 120.407 120.200 -0.056 0.000 3.072 42 E HA -0.008 4.342 4.350 0.001 0.000 0.241 42 E C 0.254 176.844 176.600 -0.016 0.000 0.962 42 E CA 0.213 56.596 56.400 -0.028 0.000 0.955 42 E CB 0.409 30.103 29.700 -0.010 0.000 0.899 42 E HN 0.425 nan 8.360 nan 0.000 0.547 43 L N 5.022 126.238 121.223 -0.011 0.000 2.399 43 L HA 0.027 4.367 4.340 0.001 0.000 0.257 43 L C 0.636 177.541 176.870 0.058 0.000 1.236 43 L CA 0.191 55.042 54.840 0.018 0.000 1.144 43 L CB -0.213 41.836 42.059 -0.018 0.000 1.379 43 L HN 0.377 nan 8.230 nan 0.000 0.414 44 T N -1.374 113.243 114.554 0.105 0.000 2.874 44 T HA 0.074 4.424 4.350 0.001 0.000 0.281 44 T C 1.138 175.985 174.700 0.246 0.000 0.994 44 T CA -0.189 61.998 62.100 0.145 0.000 1.015 44 T CB 0.631 69.573 68.868 0.124 0.000 1.028 44 T HN 0.379 nan 8.240 nan 0.000 0.523 45 Y N 0.966 121.348 120.300 0.137 0.000 2.165 45 Y HA -0.111 4.439 4.550 0.001 0.000 0.286 45 Y C 2.504 178.553 175.900 0.249 0.000 1.155 45 Y CA 2.327 60.551 58.100 0.206 0.000 1.164 45 Y CB -0.499 38.044 38.460 0.137 0.000 0.978 45 Y HN 0.981 nan 8.280 nan 0.000 0.513 46 E N -0.250 119.983 120.200 0.056 0.000 2.049 46 E HA -0.248 4.103 4.350 0.001 0.000 0.198 46 E C 2.223 178.836 176.600 0.022 0.000 1.007 46 E CA 2.587 58.967 56.400 -0.034 0.000 0.809 46 E CB -0.394 29.340 29.700 0.056 0.000 0.749 46 E HN 0.456 nan 8.360 nan 0.000 0.450 47 V N -0.971 119.023 119.914 0.133 0.000 2.548 47 V HA -0.128 3.993 4.120 0.001 0.000 0.249 47 V C 2.038 178.321 176.094 0.315 0.000 1.055 47 V CA 1.542 63.958 62.300 0.193 0.000 1.065 47 V CB -0.993 30.948 31.823 0.196 0.000 0.681 47 V HN 0.519 nan 8.190 nan 0.000 0.462 48 W N 0.514 121.899 121.300 0.141 0.000 2.353 48 W HA -0.157 4.503 4.660 0.001 0.000 0.319 48 W C 2.352 178.986 176.519 0.192 0.000 1.207 48 W CA 1.916 59.399 57.345 0.229 0.000 1.291 48 W CB -0.098 29.499 29.460 0.228 0.000 1.159 48 W HN 0.317 nan 8.180 nan 0.000 0.478 49 I N 1.320 121.892 120.570 0.004 0.000 2.361 49 I HA -0.198 3.972 4.170 0.001 0.000 0.251 49 I C 2.613 178.665 176.117 -0.108 0.000 1.133 49 I CA 1.897 63.097 61.300 -0.168 0.000 1.413 49 I CB -0.874 36.894 38.000 -0.387 0.000 1.073 49 I HN 0.035 nan 8.210 nan 0.000 0.424 50 G N 0.333 109.100 108.800 -0.055 0.000 2.476 50 G HA2 -0.370 3.591 3.960 0.001 0.000 0.218 50 G HA3 -0.370 3.591 3.960 0.001 0.000 0.218 50 G C 1.573 176.439 174.900 -0.056 0.000 1.164 50 G CA 0.997 46.080 45.100 -0.028 0.000 0.768 50 G HN 0.447 nan 8.290 nan 0.000 0.560 51 F N 0.538 120.316 119.950 -0.288 0.000 2.186 51 F HA 0.154 4.681 4.527 0.001 0.000 0.299 51 F C 1.945 177.354 175.800 -0.651 0.000 1.090 51 F CA 0.821 58.467 58.000 -0.589 0.000 1.307 51 F CB -0.135 38.156 39.000 -1.182 0.000 1.019 51 F HN 0.107 nan 8.300 nan 0.000 0.489 52 F N -0.213 119.351 119.950 -0.643 0.000 2.789 52 F HA 0.238 4.766 4.527 0.001 0.000 0.300 52 F C 2.289 177.853 175.800 -0.393 0.000 1.132 52 F CA 0.579 58.197 58.000 -0.637 0.000 1.404 52 F CB -0.777 37.854 39.000 -0.615 0.000 1.114 52 F HN 0.051 nan 8.300 nan 0.000 0.584 53 A N -0.598 122.130 122.820 -0.155 0.000 1.969 53 A HA -0.103 4.217 4.320 0.001 0.000 0.218 53 A C 1.607 179.116 177.584 -0.125 0.000 1.169 53 A CA 0.896 52.867 52.037 -0.110 0.000 0.635 53 A CB -0.818 18.133 19.000 -0.081 0.000 0.810 53 A HN 0.225 nan 8.150 nan 0.000 0.445 54 S N -0.178 115.414 115.700 -0.179 0.000 2.537 54 S HA 0.355 4.825 4.470 0.001 0.000 0.286 54 S C 1.275 175.813 174.600 -0.104 0.000 1.299 54 S CA 0.167 58.294 58.200 -0.121 0.000 1.067 54 S CB 1.035 64.162 63.200 -0.121 0.000 0.864 54 S HN 0.927 nan 8.310 nan 0.000 0.494 55 A N 5.211 128.004 122.820 -0.045 0.000 1.940 55 A HA -0.040 4.280 4.320 0.001 0.000 0.219 55 A C 1.763 179.315 177.584 -0.053 0.000 1.176 55 A CA 1.675 53.684 52.037 -0.046 0.000 0.631 55 A CB -1.081 17.908 19.000 -0.019 0.000 0.814 55 A HN 1.000 nan 8.150 nan 0.000 0.446 56 F N 1.210 121.080 119.950 -0.133 0.000 2.095 56 F HA -0.195 4.332 4.527 0.001 0.000 0.298 56 F C 2.619 178.317 175.800 -0.170 0.000 1.104 56 F CA 2.389 60.300 58.000 -0.148 0.000 1.232 56 F CB -0.594 38.341 39.000 -0.109 0.000 0.987 56 F HN 0.225 nan 8.300 nan 0.000 0.475 57 T N 0.334 114.809 114.554 -0.132 0.000 2.777 57 T HA -0.165 4.185 4.350 0.001 0.000 0.266 57 T C 1.952 176.510 174.700 -0.236 0.000 1.040 57 T CA 1.484 63.400 62.100 -0.308 0.000 1.141 57 T CB -0.200 68.139 68.868 -0.882 0.000 0.868 57 T HN 0.223 nan 8.240 nan 0.000 0.444 58 K N 0.611 120.886 120.400 -0.209 0.000 2.009 58 K HA -0.061 4.260 4.320 0.001 0.000 0.210 58 K C 2.372 178.861 176.600 -0.184 0.000 1.049 58 K CA 1.132 57.321 56.287 -0.164 0.000 0.929 58 K CB -0.600 31.813 32.500 -0.145 0.000 0.714 58 K HN 0.152 nan 8.250 nan 0.000 0.440 59 V N 1.307 121.094 119.914 -0.211 0.000 2.261 59 V HA -0.242 3.878 4.120 0.001 0.000 0.246 59 V C 2.030 178.011 176.094 -0.188 0.000 1.047 59 V CA 1.690 63.855 62.300 -0.225 0.000 1.015 59 V CB -0.536 31.123 31.823 -0.273 0.000 0.642 59 V HN 0.276 nan 8.190 nan 0.000 0.446 60 F N 0.785 120.467 119.950 -0.447 0.000 2.091 60 F HA -0.298 4.229 4.527 0.001 0.000 0.299 60 F C 2.603 178.226 175.800 -0.295 0.000 1.103 60 F CA 1.880 59.646 58.000 -0.389 0.000 1.228 60 F CB -0.080 38.600 39.000 -0.534 0.000 0.984 60 F HN 0.188 nan 8.300 nan 0.000 0.477 61 T N 1.168 115.719 114.554 -0.005 0.000 2.684 61 T HA -0.218 4.132 4.350 0.001 0.000 0.267 61 T C 1.868 176.414 174.700 -0.256 0.000 1.036 61 T CA 1.553 63.542 62.100 -0.185 0.000 1.148 61 T CB -0.503 68.386 68.868 0.035 0.000 0.863 61 T HN 0.213 nan 8.240 nan 0.000 0.436 62 L N 0.291 121.389 121.223 -0.207 0.000 2.093 62 L HA -0.001 4.340 4.340 0.001 0.000 0.208 62 L C 2.384 179.252 176.870 -0.004 0.000 1.085 62 L CA 0.515 55.224 54.840 -0.218 0.000 0.755 62 L CB -0.503 41.306 42.059 -0.416 0.000 0.904 62 L HN 0.200 nan 8.230 nan 0.000 0.435 63 L N 0.232 121.452 121.223 -0.004 0.000 2.046 63 L HA -0.157 4.184 4.340 0.001 0.000 0.208 63 L C 2.632 179.528 176.870 0.044 0.000 1.077 63 L CA 2.034 56.918 54.840 0.072 0.000 0.747 63 L CB -0.747 41.319 42.059 0.011 0.000 0.896 63 L HN 0.149 nan 8.230 nan 0.000 0.432 64 A N -0.432 122.290 122.820 -0.163 0.000 1.883 64 A HA -0.191 4.130 4.320 0.001 0.000 0.217 64 A C 2.269 179.764 177.584 -0.147 0.000 1.186 64 A CA 2.111 53.960 52.037 -0.313 0.000 0.624 64 A CB -0.977 17.417 19.000 -1.011 0.000 0.822 64 A HN 0.518 nan 8.150 nan 0.000 0.444 65 L N -2.246 118.893 121.223 -0.139 0.000 2.083 65 L HA -0.169 4.171 4.340 0.001 0.000 0.209 65 L C 2.477 179.334 176.870 -0.022 0.000 1.083 65 L CA 1.239 56.034 54.840 -0.076 0.000 0.752 65 L CB -0.553 41.437 42.059 -0.116 0.000 0.899 65 L HN 0.362 nan 8.230 nan 0.000 0.433 66 F N -0.005 119.959 119.950 0.023 0.000 2.134 66 F HA -0.222 4.305 4.527 0.001 0.000 0.299 66 F C 2.748 178.581 175.800 0.056 0.000 1.097 66 F CA 1.659 59.692 58.000 0.055 0.000 1.264 66 F CB -0.508 38.519 39.000 0.046 0.000 1.001 66 F HN -0.035 nan 8.300 nan 0.000 0.479 67 S N 0.220 116.054 115.700 0.224 0.000 2.383 67 S HA -0.143 4.327 4.470 0.001 0.000 0.227 67 S C 2.129 176.822 174.600 0.154 0.000 1.026 67 S CA 1.112 59.406 58.200 0.156 0.000 0.981 67 S CB -0.484 62.769 63.200 0.088 0.000 0.818 67 S HN 0.266 nan 8.310 nan 0.000 0.472 68 I N 1.257 121.897 120.570 0.117 0.000 2.226 68 I HA -0.195 3.975 4.170 0.001 0.000 0.245 68 I C 2.303 178.549 176.117 0.215 0.000 1.100 68 I CA 0.802 62.192 61.300 0.150 0.000 1.374 68 I CB -0.332 37.742 38.000 0.124 0.000 1.057 68 I HN 0.250 nan 8.210 nan 0.000 0.413 69 L N 0.962 122.297 121.223 0.187 0.000 2.012 69 L HA -0.202 4.139 4.340 0.001 0.000 0.210 69 L C 2.289 179.306 176.870 0.244 0.000 1.073 69 L CA 1.952 56.901 54.840 0.181 0.000 0.748 69 L CB -0.476 41.649 42.059 0.109 0.000 0.891 69 L HN 0.129 nan 8.230 nan 0.000 0.431 70 I N -1.072 119.641 120.570 0.238 0.000 2.133 70 I HA -0.307 3.863 4.170 0.001 0.000 0.238 70 I C 2.583 178.839 176.117 0.232 0.000 1.074 70 I CA 1.718 63.157 61.300 0.231 0.000 1.342 70 I CB -0.593 37.510 38.000 0.171 0.000 1.053 70 I HN 0.428 nan 8.210 nan 0.000 0.404 71 H N 0.868 120.008 119.070 0.116 0.000 2.321 71 H HA -0.132 4.424 4.556 0.001 0.000 0.300 71 H C 2.176 177.560 175.328 0.094 0.000 1.087 71 H CA 1.923 58.017 56.048 0.077 0.000 1.319 71 H CB 0.094 29.895 29.762 0.064 0.000 1.379 71 H HN 0.318 nan 8.280 nan 0.000 0.501 72 A N 0.953 123.961 122.820 0.314 0.000 1.970 72 A HA -0.130 4.190 4.320 0.001 0.000 0.216 72 A C 2.377 180.095 177.584 0.224 0.000 1.170 72 A CA 0.884 53.076 52.037 0.257 0.000 0.645 72 A CB -1.284 17.884 19.000 0.280 0.000 0.816 72 A HN 0.834 nan 8.150 nan 0.000 0.447 73 W N 0.812 122.165 121.300 0.088 0.000 2.333 73 W HA -0.225 4.436 4.660 0.001 0.000 0.316 73 W C 1.583 178.159 176.519 0.094 0.000 1.215 73 W CA 1.835 59.227 57.345 0.077 0.000 1.278 73 W CB -0.260 29.227 29.460 0.045 0.000 1.154 73 W HN 0.317 nan 8.180 nan 0.000 0.486 74 I N 1.344 121.758 120.570 -0.259 0.000 2.226 74 I HA -0.225 3.945 4.170 0.001 0.000 0.245 74 I C 2.792 178.777 176.117 -0.219 0.000 1.100 74 I CA 1.771 62.849 61.300 -0.371 0.000 1.374 74 I CB -1.199 36.668 38.000 -0.221 0.000 1.057 74 I HN 0.068 nan 8.210 nan 0.000 0.413 75 G N 0.588 109.290 108.800 -0.163 0.000 2.402 75 G HA2 -0.184 3.776 3.960 0.001 0.000 0.216 75 G HA3 -0.184 3.776 3.960 0.001 0.000 0.216 75 G C 1.635 176.493 174.900 -0.071 0.000 1.162 75 G CA 0.391 45.428 45.100 -0.104 0.000 0.777 75 G HN 0.107 nan 8.290 nan 0.000 0.539 76 M N -0.768 118.802 119.600 -0.050 0.000 2.229 76 M HA 0.053 4.533 4.480 0.001 0.000 0.264 76 M C 2.141 178.361 176.300 -0.133 0.000 1.063 76 M CA 0.337 55.620 55.300 -0.028 0.000 1.114 76 M CB -1.074 31.580 32.600 0.091 0.000 1.387 76 M HN 0.564 nan 8.290 nan 0.000 0.420 77 W N 1.961 122.927 121.300 -0.558 0.000 2.388 77 W HA -0.187 4.474 4.660 0.001 0.000 0.294 77 W C 2.231 178.537 176.519 -0.354 0.000 1.212 77 W CA 1.516 58.477 57.345 -0.641 0.000 1.271 77 W CB -0.216 28.576 29.460 -1.114 0.000 1.126 77 W HN 0.302 nan 8.180 nan 0.000 0.535 78 Q N -0.325 119.373 119.800 -0.170 0.000 2.084 78 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 78 Q C 2.134 177.910 176.000 -0.374 0.000 0.978 78 Q CA 2.156 57.791 55.803 -0.280 0.000 0.844 78 Q CB -0.616 28.077 28.738 -0.075 0.000 0.898 78 Q HN 0.207 nan 8.270 nan 0.000 0.426 79 V N 1.130 120.888 119.914 -0.259 0.000 2.295 79 V HA -0.266 3.854 4.120 0.001 0.000 0.246 79 V C 2.159 178.063 176.094 -0.316 0.000 1.049 79 V CA 1.625 63.779 62.300 -0.244 0.000 1.024 79 V CB -0.504 31.305 31.823 -0.024 0.000 0.648 79 V HN 0.346 nan 8.190 nan 0.000 0.447 80 L N 0.528 121.586 121.223 -0.275 0.000 2.093 80 L HA -0.116 4.224 4.340 0.001 0.000 0.208 80 L C 2.562 179.218 176.870 -0.357 0.000 1.085 80 L CA 1.873 56.575 54.840 -0.230 0.000 0.755 80 L CB -0.924 41.034 42.059 -0.169 0.000 0.904 80 L HN 0.555 nan 8.230 nan 0.000 0.435 81 T N -5.074 109.125 114.554 -0.592 0.000 3.160 81 T HA -0.039 4.311 4.350 0.001 0.000 0.257 81 T C 1.138 175.563 174.700 -0.460 0.000 1.147 81 T CA 0.474 62.212 62.100 -0.603 0.000 1.064 81 T CB -0.106 68.171 68.868 -0.985 0.000 0.949 81 T HN 0.169 nan 8.240 nan 0.000 0.526 82 D N 0.408 120.489 120.400 -0.532 0.000 2.259 82 D HA 0.107 4.747 4.640 0.001 0.000 0.216 82 D C 0.834 176.890 176.300 -0.406 0.000 0.961 82 D CA 0.837 54.484 54.000 -0.589 0.000 0.878 82 D CB 0.035 40.223 40.800 -1.019 0.000 1.009 82 D HN 0.493 nan 8.370 nan 0.000 0.490 83 Y N -0.293 119.943 120.300 -0.107 0.000 2.445 83 Y HA 0.292 4.843 4.550 0.000 0.000 0.247 83 Y C 0.401 176.264 175.900 -0.063 0.000 1.129 83 Y CA -0.325 57.732 58.100 -0.072 0.000 1.251 83 Y CB 0.792 39.218 38.460 -0.057 0.000 1.176 83 Y HN -0.305 nan 8.280 nan 0.000 0.522 84 V N 1.757 121.691 119.914 0.033 0.000 2.289 84 V HA 0.269 4.390 4.120 0.001 0.000 0.272 84 V C 0.583 176.664 176.094 -0.023 0.000 1.026 84 V CA -0.847 61.461 62.300 0.013 0.000 0.807 84 V CB 1.253 33.082 31.823 0.010 0.000 1.044 84 V HN 0.020 nan 8.190 nan 0.000 0.443 85 K N 2.834 123.229 120.400 -0.009 0.000 2.044 85 K HA 0.141 4.462 4.320 0.001 0.000 0.204 85 K C -1.308 175.287 176.600 -0.009 0.000 1.049 85 K CA 0.497 56.773 56.287 -0.019 0.000 0.945 85 K CB -0.997 31.498 32.500 -0.010 0.000 0.724 85 K HN 0.475 nan 8.250 nan 0.000 0.440 86 P HA -0.014 nan 4.420 nan 0.000 0.267 86 P C 0.802 178.108 177.300 0.010 0.000 1.209 86 P CA 0.013 63.116 63.100 0.006 0.000 0.763 86 P CB 0.471 32.177 31.700 0.009 0.000 0.816 87 L N 4.735 125.966 121.223 0.013 0.000 2.012 87 L HA -0.208 4.133 4.340 0.001 0.000 0.210 87 L C 2.188 179.076 176.870 0.030 0.000 1.073 87 L CA 2.477 57.330 54.840 0.022 0.000 0.748 87 L CB -1.281 40.793 42.059 0.025 0.000 0.891 87 L HN 0.448 nan 8.230 nan 0.000 0.431 88 A N -0.897 121.938 122.820 0.026 0.000 1.902 88 A HA -0.209 4.111 4.320 0.001 0.000 0.217 88 A C 2.240 179.841 177.584 0.030 0.000 1.181 88 A CA 1.957 54.011 52.037 0.028 0.000 0.623 88 A CB -1.005 18.008 19.000 0.021 0.000 0.818 88 A HN 0.489 nan 8.150 nan 0.000 0.443 89 L N -0.279 120.959 121.223 0.026 0.000 2.056 89 L HA -0.083 4.257 4.340 0.001 0.000 0.207 89 L C 2.432 179.323 176.870 0.036 0.000 1.078 89 L CA 2.352 57.208 54.840 0.027 0.000 0.749 89 L CB -0.621 41.451 42.059 0.022 0.000 0.901 89 L HN 0.454 nan 8.230 nan 0.000 0.433 90 R N -0.728 119.792 120.500 0.032 0.000 2.083 90 R HA -0.156 4.184 4.340 0.001 0.000 0.237 90 R C 2.300 178.647 176.300 0.078 0.000 1.137 90 R CA 1.983 58.106 56.100 0.039 0.000 0.951 90 R CB -0.369 29.937 30.300 0.010 0.000 0.851 90 R HN 0.443 nan 8.270 nan 0.000 0.434 91 L N -0.055 121.215 121.223 0.078 0.000 2.093 91 L HA -0.180 4.160 4.340 0.001 0.000 0.208 91 L C 2.553 179.474 176.870 0.085 0.000 1.085 91 L CA 0.776 55.676 54.840 0.100 0.000 0.755 91 L CB -0.304 41.804 42.059 0.081 0.000 0.904 91 L HN 0.292 nan 8.230 nan 0.000 0.435 92 M N -0.407 119.229 119.600 0.060 0.000 2.117 92 M HA -0.179 4.302 4.480 0.001 0.000 0.262 92 M C 2.338 178.672 176.300 0.057 0.000 1.065 92 M CA 1.751 57.079 55.300 0.046 0.000 1.114 92 M CB -0.937 31.683 32.600 0.033 0.000 1.361 92 M HN 0.233 nan 8.290 nan 0.000 0.408 93 L N -0.700 120.565 121.223 0.071 0.000 2.093 93 L HA -0.233 4.108 4.340 0.001 0.000 0.208 93 L C 2.482 179.432 176.870 0.133 0.000 1.085 93 L CA 1.101 55.991 54.840 0.084 0.000 0.755 93 L CB -0.535 41.571 42.059 0.077 0.000 0.904 93 L HN 0.381 nan 8.230 nan 0.000 0.435 94 Q N -0.506 119.404 119.800 0.184 0.000 2.119 94 Q HA -0.228 4.113 4.340 0.001 0.000 0.201 94 Q C 2.182 178.264 176.000 0.137 0.000 0.972 94 Q CA 1.248 57.241 55.803 0.316 0.000 0.847 94 Q CB -0.136 28.879 28.738 0.462 0.000 0.903 94 Q HN 0.321 nan 8.270 nan 0.000 0.433 95 L N -0.034 121.226 121.223 0.062 0.000 1.994 95 L HA -0.165 4.176 4.340 0.001 0.000 0.208 95 L C 2.083 178.939 176.870 -0.022 0.000 1.071 95 L CA 1.512 56.345 54.840 -0.011 0.000 0.745 95 L CB -0.633 41.425 42.059 -0.002 0.000 0.892 95 L HN -0.002 nan 8.230 nan 0.000 0.431 96 V N 0.011 119.931 119.914 0.009 0.000 2.282 96 V HA -0.354 3.766 4.120 0.001 0.000 0.249 96 V C 2.519 178.605 176.094 -0.013 0.000 1.057 96 V CA 2.450 64.749 62.300 -0.002 0.000 1.032 96 V CB -0.524 31.310 31.823 0.017 0.000 0.645 96 V HN 0.466 nan 8.190 nan 0.000 0.447 97 I N -0.771 119.825 120.570 0.044 0.000 2.202 97 I HA -0.182 3.988 4.170 0.001 0.000 0.242 97 I C 2.327 178.439 176.117 -0.008 0.000 1.091 97 I CA 1.128 62.470 61.300 0.071 0.000 1.368 97 I CB -0.366 37.777 38.000 0.237 0.000 1.058 97 I HN 0.124 nan 8.210 nan 0.000 0.410 98 V N 0.258 120.117 119.914 -0.091 0.000 2.343 98 V HA -0.228 3.893 4.120 0.001 0.000 0.247 98 V C 2.429 178.403 176.094 -0.199 0.000 1.051 98 V CA 1.481 63.626 62.300 -0.259 0.000 1.036 98 V CB -0.383 31.133 31.823 -0.511 0.000 0.654 98 V HN 0.233 nan 8.190 nan 0.000 0.451 99 V N 0.351 120.171 119.914 -0.156 0.000 2.295 99 V HA -0.276 3.844 4.120 0.001 0.000 0.246 99 V C 2.730 178.716 176.094 -0.179 0.000 1.049 99 V CA 2.075 64.292 62.300 -0.138 0.000 1.024 99 V CB -1.172 30.594 31.823 -0.096 0.000 0.648 99 V HN 0.563 nan 8.190 nan 0.000 0.447 100 A N -0.138 122.549 122.820 -0.222 0.000 1.883 100 A HA -0.199 4.121 4.320 0.001 0.000 0.217 100 A C 2.211 179.358 177.584 -0.728 0.000 1.186 100 A CA 2.049 53.840 52.037 -0.411 0.000 0.624 100 A CB -0.611 18.166 19.000 -0.372 0.000 0.822 100 A HN 0.512 nan 8.150 nan 0.000 0.444 101 L N -0.627 120.299 121.223 -0.495 0.000 2.046 101 L HA -0.164 4.176 4.340 0.001 0.000 0.208 101 L C 2.510 179.278 176.870 -0.170 0.000 1.077 101 L CA 1.076 55.708 54.840 -0.347 0.000 0.747 101 L CB -0.574 41.434 42.059 -0.086 0.000 0.896 101 L HN 0.249 nan 8.230 nan 0.000 0.432 102 V N -0.941 118.878 119.914 -0.158 0.000 2.358 102 V HA -0.226 3.894 4.120 0.001 0.000 0.246 102 V C 2.415 178.475 176.094 -0.056 0.000 1.047 102 V CA 1.394 63.631 62.300 -0.106 0.000 1.035 102 V CB -0.202 31.555 31.823 -0.109 0.000 0.658 102 V HN 0.186 nan 8.190 nan 0.000 0.452 103 V N -0.864 119.010 119.914 -0.067 0.000 2.392 103 V HA -0.271 3.850 4.120 0.001 0.000 0.249 103 V C 2.320 178.521 176.094 0.179 0.000 1.059 103 V CA 1.927 64.241 62.300 0.022 0.000 1.051 103 V CB -0.782 31.030 31.823 -0.018 0.000 0.658 103 V HN 0.482 nan 8.190 nan 0.000 0.455 104 Y N 0.090 120.410 120.300 0.035 0.000 2.081 104 Y HA -0.212 4.338 4.550 0.001 0.000 0.280 104 Y C 2.582 178.512 175.900 0.051 0.000 1.163 104 Y CA 1.226 59.363 58.100 0.062 0.000 1.135 104 Y CB -1.385 37.096 38.460 0.035 0.000 0.970 104 Y HN 0.090 nan 8.280 nan 0.000 0.498 105 V N 0.231 120.225 119.914 0.134 0.000 2.343 105 V HA -0.292 3.829 4.120 0.001 0.000 0.247 105 V C 2.392 178.578 176.094 0.154 0.000 1.051 105 V CA 1.771 64.067 62.300 -0.006 0.000 1.036 105 V CB -0.746 30.894 31.823 -0.304 0.000 0.654 105 V HN 0.319 nan 8.190 nan 0.000 0.451 106 I N -1.131 119.516 120.570 0.128 0.000 2.202 106 I HA -0.263 3.907 4.170 0.001 0.000 0.242 106 I C 2.473 178.720 176.117 0.216 0.000 1.091 106 I CA 1.972 63.357 61.300 0.142 0.000 1.368 106 I CB -0.537 37.493 38.000 0.050 0.000 1.058 106 I HN 0.329 nan 8.210 nan 0.000 0.410 107 Y N 2.134 122.492 120.300 0.097 0.000 2.165 107 Y HA -0.209 4.341 4.550 0.001 0.000 0.286 107 Y C 2.401 178.347 175.900 0.077 0.000 1.155 107 Y CA 1.405 59.556 58.100 0.084 0.000 1.164 107 Y CB -0.906 37.605 38.460 0.085 0.000 0.978 107 Y HN 0.096 nan 8.280 nan 0.000 0.513 108 G N -0.681 108.135 108.800 0.026 0.000 2.446 108 G HA2 -0.317 3.643 3.960 0.001 0.000 0.217 108 G HA3 -0.317 3.643 3.960 0.001 0.000 0.217 108 G C 1.645 176.468 174.900 -0.129 0.000 1.168 108 G CA 1.063 46.098 45.100 -0.109 0.000 0.771 108 G HN 0.446 nan 8.290 nan 0.000 0.551 109 F N 0.360 120.248 119.950 -0.103 0.000 2.161 109 F HA -0.093 4.435 4.527 0.001 0.000 0.300 109 F C 2.875 178.616 175.800 -0.099 0.000 1.089 109 F CA 0.982 58.936 58.000 -0.076 0.000 1.282 109 F CB -0.237 38.737 39.000 -0.042 0.000 1.010 109 F HN -0.007 nan 8.300 nan 0.000 0.485 110 V N -1.250 118.704 119.914 0.067 0.000 2.515 110 V HA -0.214 3.907 4.120 0.001 0.000 0.250 110 V C 2.139 178.157 176.094 -0.127 0.000 1.058 110 V CA 1.202 63.491 62.300 -0.020 0.000 1.064 110 V CB -0.315 31.501 31.823 -0.011 0.000 0.675 110 V HN 0.138 nan 8.190 nan 0.000 0.461 111 V N 0.323 120.072 119.914 -0.274 0.000 2.323 111 V HA -0.155 3.966 4.120 0.001 0.000 0.244 111 V C 2.519 178.503 176.094 -0.184 0.000 1.041 111 V CA 2.080 64.200 62.300 -0.300 0.000 1.025 111 V CB 0.234 31.771 31.823 -0.476 0.000 0.656 111 V HN 0.550 nan 8.190 nan 0.000 0.451 112 V N -2.021 117.795 119.914 -0.163 0.000 2.453 112 V HA -0.150 3.970 4.120 0.001 0.000 0.247 112 V C 2.530 178.578 176.094 -0.076 0.000 1.048 112 V CA 2.264 64.490 62.300 -0.124 0.000 1.049 112 V CB -1.595 30.139 31.823 -0.149 0.000 0.672 112 V HN 0.602 nan 8.190 nan 0.000 0.457 113 W N 0.766 122.042 121.300 -0.041 0.000 2.341 113 W HA 0.104 4.764 4.660 0.001 0.000 0.283 113 W C 2.401 178.912 176.519 -0.012 0.000 1.215 113 W CA 1.196 58.541 57.345 -0.000 0.000 1.211 113 W CB -1.357 28.131 29.460 0.048 0.000 1.131 113 W HN 0.607 nan 8.180 nan 0.000 0.552 114 G N -0.430 108.352 108.800 -0.031 0.000 2.985 114 G HA2 0.318 4.278 3.960 0.001 0.000 0.209 114 G HA3 0.318 4.278 3.960 0.001 0.000 0.209 114 G C 0.555 175.445 174.900 -0.016 0.000 1.165 114 G CA 0.891 45.979 45.100 -0.020 0.000 0.776 114 G HN 0.342 nan 8.290 nan 0.000 0.541 115 V N 0.000 119.894 119.914 -0.033 0.000 2.409 115 V HA 0.000 4.120 4.120 0.001 0.000 0.244 115 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 115 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556