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 2a06_1_S DATA FIRST_RESID 12 DATA SEQUENCE WLEGIRKWYY NAAGFNKLGL MRDDTIHEND DVKEAIRRLP ENLYDDRVFR DATA SEQUENCE IKRALDLSMR QQILPKEQWT KYEEDKSYLE PYLKEVIRER KEREEWAKK 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 12 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.530 176.519 0.018 0.000 1.175 12 W CA 0.000 57.346 57.345 0.002 0.000 1.226 12 W CB 0.000 29.452 29.460 -0.013 0.000 1.126 13 L N 2.191 123.428 121.223 0.024 0.000 2.040 13 L HA -0.286 4.054 4.340 0.000 0.000 0.228 13 L C 2.321 179.226 176.870 0.059 0.000 1.092 13 L CA 2.861 57.726 54.840 0.041 0.000 0.805 13 L CB -1.195 40.888 42.059 0.040 0.000 0.905 13 L HN 0.462 nan 8.230 nan 0.000 0.443 14 E N -0.928 119.308 120.200 0.060 0.000 2.150 14 E HA -0.092 4.258 4.350 0.000 0.000 0.193 14 E C 2.206 178.814 176.600 0.014 0.000 0.985 14 E CA 1.074 57.518 56.400 0.073 0.000 0.814 14 E CB -0.569 29.191 29.700 0.100 0.000 0.752 14 E HN 0.582 nan 8.360 nan 0.000 0.466 15 G N 1.140 109.954 108.800 0.024 0.000 2.414 15 G HA2 -0.202 3.759 3.960 0.000 0.000 0.215 15 G HA3 -0.202 3.759 3.960 0.000 0.000 0.215 15 G C 1.753 176.686 174.900 0.054 0.000 1.188 15 G CA 0.390 45.501 45.100 0.019 0.000 0.783 15 G HN 0.211 nan 8.290 nan 0.000 0.537 16 I N -0.071 120.541 120.570 0.070 0.000 2.493 16 I HA -0.070 4.100 4.170 0.000 0.000 0.254 16 I C 3.004 179.270 176.117 0.248 0.000 1.160 16 I CA 0.493 61.891 61.300 0.163 0.000 1.445 16 I CB -0.057 37.999 38.000 0.093 0.000 1.086 16 I HN 0.082 nan 8.210 nan 0.000 0.433 17 R N 0.632 121.197 120.500 0.109 0.000 2.070 17 R HA -0.220 4.120 4.340 0.000 0.000 0.233 17 R C 2.329 178.557 176.300 -0.120 0.000 1.137 17 R CA 1.570 57.721 56.100 0.085 0.000 0.945 17 R CB -0.266 30.091 30.300 0.096 0.000 0.845 17 R HN 0.225 nan 8.270 nan 0.000 0.430 18 K N -0.258 119.837 120.400 -0.510 0.000 2.147 18 K HA -0.214 4.106 4.320 0.000 0.000 0.205 18 K C 1.881 178.394 176.600 -0.145 0.000 1.049 18 K CA 1.555 57.407 56.287 -0.725 0.000 0.936 18 K CB -0.220 31.890 32.500 -0.650 0.000 0.722 18 K HN 0.229 nan 8.250 nan 0.000 0.446 19 W N 0.316 121.550 121.300 -0.111 0.000 2.379 19 W HA -0.240 4.420 4.660 0.000 0.000 0.307 19 W C 1.852 178.376 176.519 0.007 0.000 1.200 19 W CA 1.538 58.866 57.345 -0.027 0.000 1.297 19 W CB -0.551 28.907 29.460 -0.002 0.000 1.140 19 W HN 0.159 nan 8.180 nan 0.000 0.507 20 Y N -0.253 119.981 120.300 -0.111 0.000 2.181 20 Y HA -0.301 4.249 4.550 0.000 0.000 0.288 20 Y C 2.467 178.171 175.900 -0.326 0.000 1.146 20 Y CA 2.406 60.302 58.100 -0.340 0.000 1.164 20 Y CB -1.395 37.096 38.460 0.051 0.000 0.982 20 Y HN 0.152 nan 8.280 nan 0.000 0.515 21 Y N 1.187 121.330 120.300 -0.261 0.000 2.165 21 Y HA -0.302 4.248 4.550 0.000 0.000 0.286 21 Y C 2.184 177.759 175.900 -0.542 0.000 1.155 21 Y CA 2.323 60.242 58.100 -0.303 0.000 1.164 21 Y CB -0.538 37.904 38.460 -0.030 0.000 0.978 21 Y HN 0.201 nan 8.280 nan 0.000 0.513 22 N N -0.234 118.248 118.700 -0.362 0.000 2.354 22 N HA -0.062 4.678 4.740 0.000 0.000 0.179 22 N C 1.863 177.002 175.510 -0.619 0.000 1.021 22 N CA 0.972 53.770 53.050 -0.421 0.000 0.887 22 N CB -0.237 38.145 38.487 -0.175 0.000 0.974 22 N HN 0.466 nan 8.380 nan 0.000 0.437 23 A N 1.227 123.545 122.820 -0.836 0.000 1.929 23 A HA 0.123 4.443 4.320 0.000 0.000 0.216 23 A C 2.381 179.517 177.584 -0.746 0.000 1.176 23 A CA 1.422 52.949 52.037 -0.850 0.000 0.628 23 A CB -0.497 17.735 19.000 -1.280 0.000 0.816 23 A HN 0.271 nan 8.150 nan 0.000 0.444 24 A N -1.344 120.921 122.820 -0.924 0.000 1.908 24 A HA 0.249 4.569 4.320 0.000 0.000 0.218 24 A C 2.295 179.512 177.584 -0.612 0.000 1.181 24 A CA 1.995 53.574 52.037 -0.763 0.000 0.627 24 A CB -1.230 17.282 19.000 -0.813 0.000 0.818 24 A HN 1.931 nan 8.150 nan 0.000 0.445 25 G N -1.711 106.608 108.800 -0.803 0.000 2.162 25 G HA2 -0.375 3.585 3.960 0.000 0.000 0.260 25 G HA3 -0.375 3.585 3.960 0.000 0.000 0.260 25 G C 0.650 175.180 174.900 -0.616 0.000 0.976 25 G CA 0.925 45.599 45.100 -0.709 0.000 0.655 25 G HN 1.240 nan 8.290 nan 0.000 0.533 26 F N 1.688 121.373 119.950 -0.441 0.000 2.365 26 F HA 0.027 4.554 4.527 0.000 0.000 0.300 26 F C 2.002 177.610 175.800 -0.320 0.000 1.090 26 F CA 0.899 58.703 58.000 -0.327 0.000 1.408 26 F CB -0.775 38.076 39.000 -0.248 0.000 1.060 26 F HN 0.257 nan 8.300 nan 0.000 0.534 27 N N 2.008 120.311 118.700 -0.662 0.000 2.309 27 N HA -0.205 4.535 4.740 0.000 0.000 0.182 27 N C 1.171 176.457 175.510 -0.373 0.000 1.018 27 N CA 1.295 54.144 53.050 -0.335 0.000 0.876 27 N CB -0.678 37.618 38.487 -0.319 0.000 0.972 27 N HN 0.444 nan 8.380 nan 0.000 0.434 28 K N 0.179 120.132 120.400 -0.744 0.000 2.362 28 K HA 0.123 4.443 4.320 0.000 0.000 0.200 28 K C 1.375 177.717 176.600 -0.429 0.000 1.046 28 K CA 0.531 56.155 56.287 -1.106 0.000 0.952 28 K CB 0.052 31.828 32.500 -1.208 0.000 0.753 28 K HN 0.245 nan 8.250 nan 0.000 0.466 29 L N -0.319 120.758 121.223 -0.243 0.000 2.628 29 L HA 0.185 4.525 4.340 0.000 0.000 0.229 29 L C 0.934 177.783 176.870 -0.036 0.000 1.137 29 L CA 0.046 54.821 54.840 -0.108 0.000 0.909 29 L CB 0.207 42.211 42.059 -0.092 0.000 1.137 29 L HN 0.349 nan 8.230 nan 0.000 0.470 30 G N 0.714 109.517 108.800 0.004 0.000 2.148 30 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 30 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 30 G C 0.195 175.149 174.900 0.089 0.000 0.981 30 G CA -0.030 45.115 45.100 0.075 0.000 0.670 30 G HN 0.242 nan 8.290 nan 0.000 0.528 31 L N -0.189 121.098 121.223 0.106 0.000 2.439 31 L HA 0.658 4.998 4.340 0.000 0.000 0.261 31 L C 1.191 178.224 176.870 0.273 0.000 1.153 31 L CA -0.542 54.383 54.840 0.141 0.000 0.808 31 L CB 0.972 43.091 42.059 0.100 0.000 1.126 31 L HN 0.158 nan 8.230 nan 0.000 0.460 32 M N 1.410 121.130 119.600 0.200 0.000 2.478 32 M HA 0.316 4.796 4.480 0.000 0.000 0.327 32 M C 1.130 177.454 176.300 0.040 0.000 1.187 32 M CA -0.543 54.918 55.300 0.267 0.000 1.022 32 M CB 1.885 34.657 32.600 0.287 0.000 1.629 32 M HN 0.535 nan 8.290 nan 0.000 0.461 33 R N 1.220 121.770 120.500 0.083 0.000 2.113 33 R HA -0.202 4.138 4.340 0.000 0.000 0.244 33 R C 0.685 176.804 176.300 -0.302 0.000 1.142 33 R CA 2.329 58.234 56.100 -0.325 0.000 0.953 33 R CB -0.368 29.983 30.300 0.085 0.000 0.860 33 R HN 0.720 nan 8.270 nan 0.000 0.438 34 D N 0.853 121.144 120.400 -0.181 0.000 2.263 34 D HA -0.120 4.520 4.640 0.000 0.000 0.208 34 D C 1.268 177.490 176.300 -0.130 0.000 0.971 34 D CA 0.994 54.835 54.000 -0.265 0.000 0.867 34 D CB -0.346 40.032 40.800 -0.703 0.000 0.929 34 D HN 0.329 nan 8.370 nan 0.000 0.492 35 D N -0.561 119.822 120.400 -0.028 0.000 2.264 35 D HA -0.090 4.550 4.640 0.000 0.000 0.208 35 D C 1.938 178.173 176.300 -0.109 0.000 0.966 35 D CA 1.094 55.094 54.000 -0.001 0.000 0.864 35 D CB -0.175 40.628 40.800 0.004 0.000 0.933 35 D HN 0.351 nan 8.370 nan 0.000 0.499 36 T N -1.868 112.549 114.554 -0.228 0.000 3.086 36 T HA 0.136 4.486 4.350 0.000 0.000 0.250 36 T C 1.017 175.633 174.700 -0.140 0.000 1.074 36 T CA -0.445 61.515 62.100 -0.234 0.000 0.988 36 T CB 0.051 68.652 68.868 -0.445 0.000 0.988 36 T HN 0.031 nan 8.240 nan 0.000 0.530 37 I N 2.903 123.405 120.570 -0.114 0.000 2.752 37 I HA 0.085 4.255 4.170 0.000 0.000 0.287 37 I C 0.508 176.637 176.117 0.019 0.000 1.188 37 I CA -0.421 60.849 61.300 -0.050 0.000 1.427 37 I CB 0.526 38.487 38.000 -0.065 0.000 1.365 37 I HN 0.315 nan 8.210 nan 0.000 0.585 38 H N 7.122 126.162 119.070 -0.051 0.000 2.929 38 H HA 0.095 4.651 4.556 0.000 0.000 0.317 38 H C -0.525 174.788 175.328 -0.025 0.000 1.031 38 H CA 0.027 56.054 56.048 -0.034 0.000 1.466 38 H CB 0.379 30.126 29.762 -0.025 0.000 1.482 38 H HN 0.494 nan 8.280 nan 0.000 0.561 39 E N 5.084 125.070 120.200 -0.357 0.000 1.865 39 E HA 0.015 4.365 4.350 0.000 0.000 0.269 39 E C 0.128 176.494 176.600 -0.389 0.000 1.177 39 E CA -0.512 55.711 56.400 -0.295 0.000 0.932 39 E CB -0.095 29.513 29.700 -0.154 0.000 1.066 39 E HN 0.675 nan 8.360 nan 0.000 0.405 40 N N 1.749 120.275 118.700 -0.291 0.000 2.495 40 N HA 0.037 4.777 4.740 0.000 0.000 0.294 40 N C 0.398 175.850 175.510 -0.097 0.000 1.276 40 N CA -0.470 52.466 53.050 -0.190 0.000 0.973 40 N CB 0.496 38.921 38.487 -0.104 0.000 1.143 40 N HN -0.019 nan 8.380 nan 0.000 0.589 41 D N -0.768 119.598 120.400 -0.056 0.000 2.178 41 D HA -0.108 4.532 4.640 0.000 0.000 0.201 41 D C 0.688 176.977 176.300 -0.018 0.000 0.980 41 D CA 1.017 54.998 54.000 -0.031 0.000 0.842 41 D CB -0.177 40.613 40.800 -0.017 0.000 0.948 41 D HN 0.508 nan 8.370 nan 0.000 0.472 42 D N 0.185 120.575 120.400 -0.015 0.000 2.097 42 D HA -0.095 4.545 4.640 0.000 0.000 0.195 42 D C 2.336 178.636 176.300 0.001 0.000 0.989 42 D CA 0.466 54.465 54.000 -0.001 0.000 0.827 42 D CB -0.232 40.569 40.800 0.003 0.000 0.966 42 D HN 0.068 nan 8.370 nan 0.000 0.456 43 V N 1.326 121.230 119.914 -0.017 0.000 2.343 43 V HA -0.224 3.897 4.120 0.000 0.000 0.247 43 V C 2.359 178.451 176.094 -0.004 0.000 1.051 43 V CA 1.490 63.781 62.300 -0.015 0.000 1.036 43 V CB -0.353 31.442 31.823 -0.048 0.000 0.654 43 V HN 0.181 nan 8.190 nan 0.000 0.451 44 K N -0.176 120.214 120.400 -0.017 0.000 2.097 44 K HA -0.245 4.075 4.320 0.000 0.000 0.206 44 K C 2.205 178.814 176.600 0.015 0.000 1.049 44 K CA 1.691 57.978 56.287 -0.001 0.000 0.933 44 K CB -0.132 32.360 32.500 -0.013 0.000 0.717 44 K HN 0.418 nan 8.250 nan 0.000 0.442 45 E N 1.150 121.358 120.200 0.013 0.000 2.107 45 E HA -0.090 4.260 4.350 0.000 0.000 0.191 45 E C 1.717 178.339 176.600 0.037 0.000 0.982 45 E CA 1.333 57.745 56.400 0.021 0.000 0.809 45 E CB -0.119 29.593 29.700 0.020 0.000 0.756 45 E HN 0.240 nan 8.360 nan 0.000 0.459 46 A N 0.699 123.550 122.820 0.051 0.000 1.902 46 A HA -0.130 4.190 4.320 0.000 0.000 0.217 46 A C 2.365 179.972 177.584 0.037 0.000 1.181 46 A CA 1.548 53.637 52.037 0.086 0.000 0.623 46 A CB -0.751 18.312 19.000 0.106 0.000 0.818 46 A HN 0.356 nan 8.150 nan 0.000 0.443 47 I N -1.045 119.553 120.570 0.047 0.000 2.163 47 I HA -0.271 3.899 4.170 0.000 0.000 0.243 47 I C 2.699 178.860 176.117 0.074 0.000 1.085 47 I CA 1.699 63.045 61.300 0.077 0.000 1.347 47 I CB -0.329 37.734 38.000 0.104 0.000 1.044 47 I HN 0.346 nan 8.210 nan 0.000 0.408 48 R N 1.100 121.624 120.500 0.040 0.000 2.127 48 R HA -0.154 4.186 4.340 0.000 0.000 0.238 48 R C 2.171 178.437 176.300 -0.056 0.000 1.134 48 R CA 1.370 57.462 56.100 -0.014 0.000 0.975 48 R CB -0.052 30.239 30.300 -0.015 0.000 0.865 48 R HN 0.344 nan 8.270 nan 0.000 0.447 49 R N -0.058 120.410 120.500 -0.053 0.000 2.297 49 R HA 0.131 4.471 4.340 0.000 0.000 0.197 49 R C 0.375 176.515 176.300 -0.265 0.000 0.943 49 R CA -0.099 55.956 56.100 -0.075 0.000 1.038 49 R CB 0.075 30.408 30.300 0.055 0.000 0.957 49 R HN 0.157 nan 8.270 nan 0.000 0.484 50 L N 3.373 124.387 121.223 -0.349 0.000 2.483 50 L HA 0.084 4.424 4.340 0.000 0.000 0.276 50 L C -1.741 175.001 176.870 -0.214 0.000 1.213 50 L CA -1.611 52.941 54.840 -0.480 0.000 0.843 50 L CB 0.039 41.980 42.059 -0.196 0.000 1.107 50 L HN -0.123 nan 8.230 nan 0.000 0.487 51 P HA 0.015 nan 4.420 nan 0.000 0.272 51 P C 0.310 177.604 177.300 -0.010 0.000 1.223 51 P CA -0.288 62.789 63.100 -0.037 0.000 0.784 51 P CB 0.769 32.482 31.700 0.023 0.000 0.923 52 E N 1.902 122.098 120.200 -0.007 0.000 2.086 52 E HA -0.268 4.082 4.350 0.000 0.000 0.205 52 E C 1.674 178.311 176.600 0.061 0.000 1.027 52 E CA 1.868 58.279 56.400 0.019 0.000 0.830 52 E CB -0.372 29.324 29.700 -0.006 0.000 0.751 52 E HN 0.599 nan 8.360 nan 0.000 0.456 53 N N 1.174 119.888 118.700 0.025 0.000 2.120 53 N HA -0.192 4.548 4.740 0.000 0.000 0.188 53 N C 2.190 177.689 175.510 -0.019 0.000 1.024 53 N CA 1.213 54.268 53.050 0.009 0.000 0.852 53 N CB -0.900 37.587 38.487 -0.001 0.000 1.003 53 N HN 0.221 nan 8.380 nan 0.000 0.424 54 L N -0.603 120.597 121.223 -0.038 0.000 2.046 54 L HA -0.145 4.195 4.340 0.000 0.000 0.208 54 L C 2.674 179.447 176.870 -0.161 0.000 1.077 54 L CA 1.398 56.155 54.840 -0.139 0.000 0.747 54 L CB -0.648 41.337 42.059 -0.123 0.000 0.896 54 L HN 0.119 nan 8.230 nan 0.000 0.432 55 Y N 1.211 121.424 120.300 -0.146 0.000 2.145 55 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 55 Y C 2.300 178.154 175.900 -0.078 0.000 1.145 55 Y CA 1.764 59.797 58.100 -0.111 0.000 1.148 55 Y CB -0.187 38.222 38.460 -0.085 0.000 0.981 55 Y HN 0.203 nan 8.280 nan 0.000 0.507 56 D N 0.075 120.532 120.400 0.095 0.000 2.178 56 D HA -0.155 4.485 4.640 0.000 0.000 0.202 56 D C 1.614 177.889 176.300 -0.041 0.000 0.974 56 D CA 1.448 55.476 54.000 0.047 0.000 0.841 56 D CB -0.267 40.588 40.800 0.093 0.000 0.953 56 D HN 0.466 nan 8.370 nan 0.000 0.478 57 D N 0.424 120.777 120.400 -0.077 0.000 2.097 57 D HA -0.120 4.520 4.640 0.000 0.000 0.197 57 D C 2.044 178.281 176.300 -0.105 0.000 0.984 57 D CA 0.555 54.518 54.000 -0.061 0.000 0.826 57 D CB -0.206 40.528 40.800 -0.110 0.000 0.973 57 D HN 0.209 nan 8.370 nan 0.000 0.460 58 R N 1.002 121.349 120.500 -0.256 0.000 2.096 58 R HA -0.139 4.201 4.340 0.000 0.000 0.240 58 R C 2.091 178.268 176.300 -0.206 0.000 1.139 58 R CA 1.302 57.249 56.100 -0.255 0.000 0.952 58 R CB -0.514 29.601 30.300 -0.309 0.000 0.854 58 R HN 0.004 nan 8.270 nan 0.000 0.436 59 V N 0.908 120.650 119.914 -0.287 0.000 2.282 59 V HA -0.260 3.860 4.120 0.000 0.000 0.249 59 V C 2.145 178.195 176.094 -0.072 0.000 1.057 59 V CA 2.161 64.334 62.300 -0.212 0.000 1.032 59 V CB -0.694 30.998 31.823 -0.219 0.000 0.645 59 V HN 0.373 nan 8.190 nan 0.000 0.447 60 F N 0.963 120.843 119.950 -0.118 0.000 2.146 60 F HA -0.103 4.424 4.527 0.000 0.000 0.298 60 F C 2.548 178.316 175.800 -0.053 0.000 1.096 60 F CA 1.570 59.530 58.000 -0.067 0.000 1.275 60 F CB -0.325 38.645 39.000 -0.051 0.000 1.008 60 F HN -0.029 nan 8.300 nan 0.000 0.480 61 R N 0.066 120.466 120.500 -0.167 0.000 2.096 61 R HA -0.123 4.217 4.340 0.000 0.000 0.235 61 R C 2.284 178.448 176.300 -0.226 0.000 1.127 61 R CA 1.793 57.771 56.100 -0.203 0.000 0.968 61 R CB -0.490 29.780 30.300 -0.050 0.000 0.861 61 R HN 0.370 nan 8.270 nan 0.000 0.440 62 I N 0.588 121.048 120.570 -0.183 0.000 2.233 62 I HA -0.248 3.922 4.170 0.000 0.000 0.243 62 I C 2.538 178.545 176.117 -0.184 0.000 1.093 62 I CA 1.102 62.312 61.300 -0.150 0.000 1.380 62 I CB -0.180 37.750 38.000 -0.115 0.000 1.067 62 I HN 0.087 nan 8.210 nan 0.000 0.413 63 K N 1.151 121.416 120.400 -0.226 0.000 2.032 63 K HA -0.250 4.070 4.320 0.000 0.000 0.209 63 K C 2.371 178.799 176.600 -0.286 0.000 1.048 63 K CA 1.576 57.734 56.287 -0.215 0.000 0.927 63 K CB -0.114 32.280 32.500 -0.177 0.000 0.712 63 K HN 0.084 nan 8.250 nan 0.000 0.441 64 R N -0.081 120.117 120.500 -0.503 0.000 2.081 64 R HA -0.123 4.217 4.340 0.000 0.000 0.235 64 R C 2.105 178.271 176.300 -0.222 0.000 1.131 64 R CA 1.440 57.281 56.100 -0.432 0.000 0.960 64 R CB -0.299 29.628 30.300 -0.622 0.000 0.856 64 R HN 0.293 nan 8.270 nan 0.000 0.436 65 A N 0.974 123.678 122.820 -0.193 0.000 1.898 65 A HA -0.097 4.223 4.320 0.000 0.000 0.216 65 A C 2.184 179.710 177.584 -0.098 0.000 1.181 65 A CA 1.064 53.029 52.037 -0.119 0.000 0.620 65 A CB -0.471 18.471 19.000 -0.097 0.000 0.819 65 A HN 0.339 nan 8.150 nan 0.000 0.442 66 L N -0.652 120.510 121.223 -0.102 0.000 2.083 66 L HA -0.201 4.139 4.340 0.000 0.000 0.209 66 L C 2.363 179.194 176.870 -0.065 0.000 1.083 66 L CA 1.799 56.594 54.840 -0.075 0.000 0.752 66 L CB -0.555 41.462 42.059 -0.070 0.000 0.899 66 L HN 0.494 nan 8.230 nan 0.000 0.433 67 D N 0.148 120.501 120.400 -0.077 0.000 2.117 67 D HA -0.177 4.463 4.640 0.000 0.000 0.198 67 D C 2.284 178.557 176.300 -0.044 0.000 0.982 67 D CA 1.091 55.058 54.000 -0.055 0.000 0.828 67 D CB 0.074 40.837 40.800 -0.061 0.000 0.967 67 D HN 0.176 nan 8.370 nan 0.000 0.464 68 L N -0.177 121.014 121.223 -0.053 0.000 2.056 68 L HA -0.117 4.223 4.340 0.000 0.000 0.207 68 L C 2.599 179.446 176.870 -0.040 0.000 1.078 68 L CA 1.178 55.994 54.840 -0.039 0.000 0.749 68 L CB -0.639 41.394 42.059 -0.044 0.000 0.901 68 L HN 0.099 nan 8.230 nan 0.000 0.433 69 S N -0.051 115.620 115.700 -0.049 0.000 2.370 69 S HA -0.283 4.187 4.470 0.000 0.000 0.226 69 S C 2.098 176.677 174.600 -0.035 0.000 1.033 69 S CA 1.596 59.768 58.200 -0.046 0.000 1.011 69 S CB -0.247 62.923 63.200 -0.050 0.000 0.852 69 S HN 0.394 nan 8.310 nan 0.000 0.457 70 M N 0.461 120.042 119.600 -0.032 0.000 2.213 70 M HA -0.041 4.439 4.480 0.000 0.000 0.263 70 M C 1.772 178.060 176.300 -0.019 0.000 1.062 70 M CA 1.495 56.780 55.300 -0.024 0.000 1.105 70 M CB -0.198 32.388 32.600 -0.022 0.000 1.385 70 M HN 0.301 nan 8.290 nan 0.000 0.417 71 R N 0.002 120.491 120.500 -0.018 0.000 2.317 71 R HA 0.078 4.418 4.340 0.000 0.000 0.208 71 R C -0.021 176.272 176.300 -0.013 0.000 0.914 71 R CA -0.049 56.044 56.100 -0.012 0.000 1.060 71 R CB 0.254 30.550 30.300 -0.007 0.000 1.015 71 R HN 0.413 nan 8.270 nan 0.000 0.498 72 Q N 0.728 120.516 119.800 -0.020 0.000 2.451 72 Q HA -0.219 4.121 4.340 0.000 0.000 0.305 72 Q C -0.804 175.185 176.000 -0.018 0.000 1.345 72 Q CA 1.255 57.044 55.803 -0.023 0.000 0.854 72 Q CB -1.566 27.160 28.738 -0.018 0.000 1.162 72 Q HN 0.549 nan 8.270 nan 0.000 0.440 73 Q N -0.405 119.384 119.800 -0.018 0.000 2.528 73 Q HA 0.849 5.189 4.340 0.000 0.000 0.289 73 Q C 0.218 176.211 176.000 -0.013 0.000 1.091 73 Q CA -0.828 54.972 55.803 -0.006 0.000 0.797 73 Q CB 2.044 30.786 28.738 0.008 0.000 1.466 73 Q HN 0.407 nan 8.270 nan 0.000 0.436 74 I N -2.583 117.997 120.570 0.017 0.000 3.206 74 I HA 0.549 4.719 4.170 0.000 0.000 0.313 74 I C -0.935 175.252 176.117 0.117 0.000 1.103 74 I CA -1.299 60.014 61.300 0.022 0.000 0.985 74 I CB 1.280 39.271 38.000 -0.015 0.000 1.240 74 I HN 0.427 nan 8.210 nan 0.000 0.464 75 L N 1.385 122.721 121.223 0.187 0.000 2.456 75 L HA 0.453 4.793 4.340 0.000 0.000 0.257 75 L C -2.179 174.911 176.870 0.367 0.000 1.162 75 L CA -1.599 53.394 54.840 0.256 0.000 0.808 75 L CB 0.300 42.527 42.059 0.281 0.000 1.136 75 L HN 0.363 nan 8.230 nan 0.000 0.466 76 P HA 0.005 nan 4.420 nan 0.000 0.268 76 P C 0.027 177.205 177.300 -0.204 0.000 1.205 76 P CA -0.084 63.029 63.100 0.022 0.000 0.771 76 P CB 0.565 32.260 31.700 -0.009 0.000 0.858 77 K N 3.643 123.689 120.400 -0.589 0.000 2.173 77 K HA -0.237 4.083 4.320 0.000 0.000 0.207 77 K C 1.538 177.609 176.600 -0.881 0.000 1.046 77 K CA 1.589 56.951 56.287 -1.541 0.000 0.929 77 K CB 0.014 31.726 32.500 -1.312 0.000 0.720 77 K HN 0.513 nan 8.250 nan 0.000 0.453 78 E N 0.205 120.162 120.200 -0.404 0.000 2.338 78 E HA -0.231 4.119 4.350 0.000 0.000 0.197 78 E C 1.029 177.579 176.600 -0.083 0.000 1.007 78 E CA 1.171 57.452 56.400 -0.200 0.000 0.849 78 E CB -0.052 29.577 29.700 -0.118 0.000 0.774 78 E HN 0.559 nan 8.360 nan 0.000 0.506 79 Q N -0.321 119.457 119.800 -0.036 0.000 2.282 79 Q HA 0.073 4.413 4.340 0.000 0.000 0.206 79 Q C -0.362 175.797 176.000 0.264 0.000 0.878 79 Q CA -0.418 55.451 55.803 0.109 0.000 0.944 79 Q CB 0.189 29.002 28.738 0.125 0.000 1.100 79 Q HN 0.187 nan 8.270 nan 0.000 0.509 80 W N 2.255 123.574 121.300 0.031 0.000 2.193 80 W HA 0.051 4.711 4.660 0.000 0.000 0.338 80 W C 0.577 177.140 176.519 0.074 0.000 1.310 80 W CA -0.601 56.765 57.345 0.035 0.000 1.243 80 W CB -0.140 29.328 29.460 0.014 0.000 1.165 80 W HN -0.166 nan 8.180 nan 0.000 0.566 81 T N 4.611 119.355 114.554 0.318 0.000 2.928 81 T HA 0.068 4.418 4.350 0.000 0.000 0.305 81 T C 0.357 175.266 174.700 0.349 0.000 1.035 81 T CA -0.055 62.220 62.100 0.292 0.000 1.145 81 T CB 0.323 69.386 68.868 0.324 0.000 0.963 81 T HN 0.060 nan 8.240 nan 0.000 0.545 82 K N 1.943 122.488 120.400 0.242 0.000 2.156 82 K HA 0.180 4.500 4.320 0.000 0.000 0.271 82 K C 0.603 177.217 176.600 0.024 0.000 0.995 82 K CA -0.711 55.688 56.287 0.187 0.000 0.890 82 K CB 1.039 33.609 32.500 0.116 0.000 1.073 82 K HN 0.598 nan 8.250 nan 0.000 0.454 83 Y N 2.870 123.017 120.300 -0.255 0.000 2.151 83 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 83 Y C 1.213 176.906 175.900 -0.345 0.000 1.166 83 Y CA 2.063 59.733 58.100 -0.717 0.000 1.163 83 Y CB 0.179 38.338 38.460 -0.502 0.000 0.974 83 Y HN 0.672 nan 8.280 nan 0.000 0.511 84 E N -0.023 120.028 120.200 -0.248 0.000 2.274 84 E HA -0.098 4.252 4.350 0.000 0.000 0.194 84 E C 1.756 178.240 176.600 -0.194 0.000 0.996 84 E CA 1.352 57.603 56.400 -0.249 0.000 0.840 84 E CB -0.035 29.641 29.700 -0.040 0.000 0.772 84 E HN 0.654 nan 8.360 nan 0.000 0.491 85 E N 0.202 120.326 120.200 -0.127 0.000 2.415 85 E HA -0.011 4.339 4.350 0.000 0.000 0.197 85 E C 0.037 176.618 176.600 -0.032 0.000 1.007 85 E CA -0.113 56.257 56.400 -0.051 0.000 0.890 85 E CB 0.378 30.086 29.700 0.012 0.000 0.891 85 E HN 0.069 nan 8.360 nan 0.000 0.496 86 D N 1.858 122.217 120.400 -0.068 0.000 2.401 86 D HA 0.017 4.657 4.640 0.000 0.000 0.254 86 D C -0.508 175.786 176.300 -0.009 0.000 1.192 86 D CA 0.532 54.550 54.000 0.030 0.000 0.885 86 D CB 0.425 41.284 40.800 0.098 0.000 1.147 86 D HN -0.225 nan 8.370 nan 0.000 0.478 87 K N 1.482 121.916 120.400 0.058 0.000 2.443 87 K HA 0.263 4.583 4.320 0.000 0.000 0.251 87 K C -0.685 175.953 176.600 0.064 0.000 0.972 87 K CA -0.834 55.476 56.287 0.038 0.000 0.833 87 K CB 1.752 34.277 32.500 0.041 0.000 1.317 87 K HN 0.205 nan 8.250 nan 0.000 0.441 88 S N 1.662 117.369 115.700 0.012 0.000 2.405 88 S HA 0.123 4.593 4.470 0.000 0.000 0.291 88 S C 0.799 175.392 174.600 -0.012 0.000 1.137 88 S CA -0.416 57.745 58.200 -0.066 0.000 1.061 88 S CB -0.261 62.892 63.200 -0.078 0.000 1.001 88 S HN 0.524 nan 8.310 nan 0.000 0.507 89 Y N 4.171 124.517 120.300 0.076 0.000 2.519 89 Y HA 0.277 4.827 4.550 0.000 0.000 0.287 89 Y C 1.393 177.409 175.900 0.193 0.000 1.128 89 Y CA 0.109 58.280 58.100 0.118 0.000 1.282 89 Y CB -0.290 38.224 38.460 0.091 0.000 1.027 89 Y HN 0.556 nan 8.280 nan 0.000 0.551 90 L N 1.130 122.163 121.223 -0.316 0.000 2.249 90 L HA 0.059 4.399 4.340 0.000 0.000 0.207 90 L C 2.429 179.341 176.870 0.071 0.000 1.090 90 L CA 1.434 56.236 54.840 -0.063 0.000 0.802 90 L CB -0.798 41.060 42.059 -0.335 0.000 0.947 90 L HN 0.411 nan 8.230 nan 0.000 0.453 91 E N 0.446 120.630 120.200 -0.027 0.000 2.068 91 E HA -0.262 4.088 4.350 0.000 0.000 0.207 91 E C -0.681 175.903 176.600 -0.025 0.000 1.032 91 E CA 2.416 58.803 56.400 -0.021 0.000 0.839 91 E CB -0.928 28.750 29.700 -0.036 0.000 0.758 91 E HN 0.367 nan 8.360 nan 0.000 0.457 92 P HA -0.189 nan 4.420 nan 0.000 0.215 92 P C 0.935 178.084 177.300 -0.252 0.000 1.153 92 P CA 1.639 64.610 63.100 -0.214 0.000 0.853 92 P CB -0.289 31.201 31.700 -0.351 0.000 0.788 93 Y N -0.333 119.979 120.300 0.020 0.000 2.163 93 Y HA -0.102 4.448 4.550 0.000 0.000 0.288 93 Y C 2.656 178.563 175.900 0.011 0.000 1.136 93 Y CA 0.704 58.818 58.100 0.024 0.000 1.147 93 Y CB -1.478 37.009 38.460 0.045 0.000 0.987 93 Y HN -0.139 nan 8.280 nan 0.000 0.509 94 L N 0.868 122.180 121.223 0.149 0.000 2.093 94 L HA -0.143 4.197 4.340 0.000 0.000 0.208 94 L C 2.301 179.193 176.870 0.035 0.000 1.085 94 L CA 1.774 56.659 54.840 0.075 0.000 0.755 94 L CB -0.764 41.320 42.059 0.042 0.000 0.904 94 L HN 0.141 nan 8.230 nan 0.000 0.435 95 K N -0.667 119.741 120.400 0.012 0.000 2.057 95 K HA -0.266 4.054 4.320 0.000 0.000 0.207 95 K C 2.097 178.699 176.600 0.002 0.000 1.049 95 K CA 1.723 58.009 56.287 -0.002 0.000 0.931 95 K CB -0.081 32.407 32.500 -0.020 0.000 0.714 95 K HN 0.314 nan 8.250 nan 0.000 0.440 96 E N 0.477 120.676 120.200 -0.002 0.000 2.072 96 E HA -0.119 4.231 4.350 0.000 0.000 0.191 96 E C 1.808 178.421 176.600 0.022 0.000 0.985 96 E CA 1.208 57.610 56.400 0.004 0.000 0.801 96 E CB -0.169 29.527 29.700 -0.006 0.000 0.750 96 E HN 0.144 nan 8.360 nan 0.000 0.452 97 V N 0.760 120.697 119.914 0.038 0.000 2.332 97 V HA -0.248 3.872 4.120 0.000 0.000 0.248 97 V C 2.361 178.471 176.094 0.026 0.000 1.055 97 V CA 1.839 64.162 62.300 0.037 0.000 1.038 97 V CB -0.423 31.429 31.823 0.048 0.000 0.651 97 V HN 0.331 nan 8.190 nan 0.000 0.450 98 I N -0.461 120.123 120.570 0.023 0.000 2.353 98 I HA -0.197 3.973 4.170 0.000 0.000 0.248 98 I C 2.695 178.824 176.117 0.021 0.000 1.119 98 I CA 1.435 62.747 61.300 0.019 0.000 1.417 98 I CB -0.403 37.606 38.000 0.016 0.000 1.078 98 I HN 0.227 nan 8.210 nan 0.000 0.421 99 R N 1.354 121.866 120.500 0.019 0.000 2.092 99 R HA -0.173 4.167 4.340 0.000 0.000 0.231 99 R C 2.026 178.343 176.300 0.029 0.000 1.119 99 R CA 1.510 57.623 56.100 0.022 0.000 0.970 99 R CB -0.042 30.268 30.300 0.016 0.000 0.864 99 R HN 0.369 nan 8.270 nan 0.000 0.440 100 E N -0.005 120.209 120.200 0.023 0.000 2.077 100 E HA -0.228 4.122 4.350 0.000 0.000 0.193 100 E C 2.130 178.745 176.600 0.026 0.000 0.989 100 E CA 1.294 57.706 56.400 0.020 0.000 0.800 100 E CB -0.107 29.600 29.700 0.011 0.000 0.746 100 E HN 0.285 nan 8.360 nan 0.000 0.452 101 R N 0.996 121.511 120.500 0.026 0.000 2.081 101 R HA -0.141 4.199 4.340 0.000 0.000 0.235 101 R C 1.926 178.252 176.300 0.043 0.000 1.131 101 R CA 1.198 57.315 56.100 0.029 0.000 0.960 101 R CB 0.159 30.473 30.300 0.023 0.000 0.856 101 R HN -0.098 nan 8.270 nan 0.000 0.436 102 K N 0.933 121.359 120.400 0.043 0.000 2.057 102 K HA -0.197 4.123 4.320 0.000 0.000 0.207 102 K C 1.865 178.513 176.600 0.079 0.000 1.049 102 K CA 1.718 58.036 56.287 0.051 0.000 0.931 102 K CB -0.326 32.198 32.500 0.040 0.000 0.714 102 K HN 0.456 nan 8.250 nan 0.000 0.440 103 E N 1.030 121.284 120.200 0.091 0.000 2.051 103 E HA -0.180 4.170 4.350 0.000 0.000 0.192 103 E C 1.964 178.696 176.600 0.220 0.000 0.991 103 E CA 1.030 57.524 56.400 0.156 0.000 0.799 103 E CB 0.107 29.880 29.700 0.123 0.000 0.748 103 E HN 0.187 nan 8.360 nan 0.000 0.449 104 R N 0.221 120.794 120.500 0.122 0.000 2.120 104 R HA -0.133 4.207 4.340 0.000 0.000 0.234 104 R C 2.291 178.684 176.300 0.155 0.000 1.123 104 R CA 1.571 57.738 56.100 0.112 0.000 0.975 104 R CB -0.163 30.161 30.300 0.040 0.000 0.866 104 R HN 0.339 nan 8.270 nan 0.000 0.446 105 E N 0.241 120.511 120.200 0.116 0.000 2.106 105 E HA -0.147 4.203 4.350 0.000 0.000 0.192 105 E C 1.905 178.566 176.600 0.102 0.000 0.984 105 E CA 0.631 57.086 56.400 0.092 0.000 0.806 105 E CB 0.123 29.858 29.700 0.059 0.000 0.750 105 E HN 0.211 nan 8.360 nan 0.000 0.458 106 E N 0.119 120.390 120.200 0.118 0.000 2.058 106 E HA -0.190 4.160 4.350 0.000 0.000 0.194 106 E C 1.692 178.311 176.600 0.032 0.000 0.997 106 E CA 0.998 57.431 56.400 0.055 0.000 0.801 106 E CB -0.307 29.417 29.700 0.039 0.000 0.746 106 E HN 0.403 nan 8.360 nan 0.000 0.450 107 W N 1.030 122.330 121.300 0.002 0.000 2.402 107 W HA -0.035 4.625 4.660 0.000 0.000 0.286 107 W C 2.465 178.985 176.519 0.002 0.000 1.221 107 W CA 1.249 58.595 57.345 0.001 0.000 1.257 107 W CB -0.503 28.958 29.460 0.002 0.000 1.120 107 W HN 0.079 nan 8.180 nan 0.000 0.551 108 A N 0.376 123.323 122.820 0.212 0.000 1.972 108 A HA -0.181 4.139 4.320 0.000 0.000 0.219 108 A C 1.617 179.242 177.584 0.070 0.000 1.169 108 A CA 1.252 53.364 52.037 0.125 0.000 0.635 108 A CB -0.620 18.434 19.000 0.091 0.000 0.810 108 A HN 0.274 nan 8.150 nan 0.000 0.446 109 K N 0.460 120.883 120.400 0.040 0.000 2.836 109 K HA 0.123 4.443 4.320 0.000 0.000 0.236 109 K C 0.089 176.677 176.600 -0.019 0.000 1.015 109 K CA 0.507 56.796 56.287 0.004 0.000 1.194 109 K CB -0.594 31.897 32.500 -0.014 0.000 1.002 109 K HN 0.716 nan 8.250 nan 0.000 0.479 110 K N 0.000 120.404 120.400 0.007 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 110 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543