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 2faz_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMWIQVRTM DGRQTHTVDS LSRLTKVEEL RRKIQELFHV EPGLQRLFYR DATA SEQUENCE GKQMEDGHTL FDYEVRLNDT IQLL 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 -1 G C 0.000 175.035 174.900 0.225 0.000 0.000 -1 G CA 0.000 45.195 45.100 0.158 0.000 0.000 0 S N -0.738 115.070 115.700 0.180 0.000 2.404 0 S HA 0.436 4.907 4.470 0.001 0.000 0.223 0 S C 0.992 175.658 174.600 0.108 0.000 1.040 0 S CA 1.148 59.429 58.200 0.135 0.000 0.957 0 S CB -0.235 63.007 63.200 0.070 0.000 0.826 0 S HN 0.399 nan 8.310 nan 0.000 0.491 1 M N 0.085 119.759 119.600 0.125 0.000 2.618 1 M HA 0.530 5.010 4.480 0.001 0.000 0.281 1 M C -2.241 174.187 176.300 0.214 0.000 1.267 1 M CA -0.875 54.406 55.300 -0.032 0.000 0.845 1 M CB 2.206 34.755 32.600 -0.086 0.000 1.732 1 M HN 0.507 nan 8.290 nan 0.000 0.461 2 W N 2.671 123.983 121.300 0.021 0.000 3.137 2 W HA 0.773 5.433 4.660 0.001 0.000 0.324 2 W C -1.918 174.616 176.519 0.025 0.000 1.253 2 W CA -0.837 56.523 57.345 0.025 0.000 1.183 2 W CB 0.279 29.756 29.460 0.029 0.000 1.424 2 W HN 0.740 nan 8.180 nan 0.000 0.566 3 I N -1.068 119.643 120.570 0.235 0.000 3.343 3 I HA 0.600 4.771 4.170 0.001 0.000 0.315 3 I C -0.838 175.414 176.117 0.224 0.000 1.153 3 I CA -1.505 59.881 61.300 0.142 0.000 0.952 3 I CB 2.162 40.194 38.000 0.054 0.000 1.287 3 I HN 0.436 nan 8.210 nan 0.000 0.472 4 Q N 1.904 121.811 119.800 0.178 0.000 2.316 4 Q HA 0.580 4.921 4.340 0.001 0.000 0.264 4 Q C -1.096 175.014 176.000 0.183 0.000 0.987 4 Q CA -0.802 55.117 55.803 0.193 0.000 0.852 4 Q CB 3.003 31.839 28.738 0.163 0.000 1.287 4 Q HN 0.548 nan 8.270 nan 0.000 0.448 5 V N 2.748 122.814 119.914 0.254 0.000 2.435 5 V HA 0.542 4.663 4.120 0.001 0.000 0.290 5 V C -0.030 176.249 176.094 0.309 0.000 1.030 5 V CA -0.664 61.762 62.300 0.210 0.000 0.881 5 V CB 1.822 33.720 31.823 0.125 0.000 0.983 5 V HN 0.618 nan 8.190 nan 0.000 0.445 6 R N 2.004 122.593 120.500 0.148 0.000 2.628 6 R HA 0.515 4.856 4.340 0.001 0.000 0.288 6 R C -0.457 175.892 176.300 0.081 0.000 0.980 6 R CA -0.379 55.821 56.100 0.167 0.000 0.891 6 R CB 2.069 32.438 30.300 0.114 0.000 1.188 6 R HN 0.741 nan 8.270 nan 0.000 0.450 7 T N 3.395 118.025 114.554 0.126 0.000 2.913 7 T HA 0.094 4.445 4.350 0.001 0.000 0.297 7 T C 1.780 176.509 174.700 0.049 0.000 1.029 7 T CA -0.522 61.621 62.100 0.071 0.000 1.104 7 T CB 0.643 69.603 68.868 0.154 0.000 0.964 7 T HN 0.508 nan 8.240 nan 0.000 0.532 8 M N 2.315 121.931 119.600 0.026 0.000 2.106 8 M HA -0.116 4.365 4.480 0.001 0.000 0.259 8 M C 1.901 178.205 176.300 0.007 0.000 1.068 8 M CA 1.529 56.830 55.300 0.000 0.000 1.100 8 M CB -1.308 31.277 32.600 -0.024 0.000 1.351 8 M HN 0.646 nan 8.290 nan 0.000 0.404 9 D N 0.238 120.651 120.400 0.022 0.000 2.263 9 D HA -0.197 4.444 4.640 0.001 0.000 0.193 9 D C 1.539 177.855 176.300 0.027 0.000 1.013 9 D CA 2.061 56.077 54.000 0.028 0.000 0.892 9 D CB -0.462 40.366 40.800 0.048 0.000 0.909 9 D HN 0.640 nan 8.370 nan 0.000 0.449 10 G N -0.154 108.668 108.800 0.036 0.000 2.186 10 G HA2 -0.435 3.526 3.960 0.001 0.000 0.266 10 G HA3 -0.435 3.526 3.960 0.001 0.000 0.266 10 G C 1.157 176.077 174.900 0.033 0.000 0.982 10 G CA 0.864 45.985 45.100 0.034 0.000 0.670 10 G HN 0.415 nan 8.290 nan 0.000 0.533 11 R N -0.506 120.021 120.500 0.046 0.000 2.236 11 R HA 0.118 4.458 4.340 0.001 0.000 0.208 11 R C 0.861 177.183 176.300 0.037 0.000 1.036 11 R CA 0.876 57.000 56.100 0.040 0.000 1.001 11 R CB 0.199 30.529 30.300 0.049 0.000 0.896 11 R HN 0.547 nan 8.270 nan 0.000 0.464 12 Q N -0.056 119.793 119.800 0.081 0.000 2.285 12 Q HA 0.310 4.651 4.340 0.001 0.000 0.269 12 Q C -1.397 174.661 176.000 0.097 0.000 1.030 12 Q CA -0.319 55.517 55.803 0.054 0.000 0.788 12 Q CB 2.975 31.870 28.738 0.262 0.000 1.266 12 Q HN -0.116 nan 8.270 nan 0.000 0.438 13 T N 2.247 116.689 114.554 -0.187 0.000 2.928 13 T HA 0.453 4.804 4.350 0.001 0.000 0.296 13 T C -1.267 173.215 174.700 -0.363 0.000 1.000 13 T CA -0.709 61.348 62.100 -0.071 0.000 0.989 13 T CB 0.864 69.714 68.868 -0.031 0.000 1.005 13 T HN 0.394 nan 8.240 nan 0.000 0.442 14 H N 1.206 120.332 119.070 0.093 0.000 2.759 14 H HA 0.319 4.876 4.556 0.002 0.000 0.354 14 H C -0.352 175.041 175.328 0.107 0.000 1.074 14 H CA -0.519 55.523 56.048 -0.010 0.000 1.226 14 H CB 1.839 31.465 29.762 -0.227 0.000 1.648 14 H HN 0.484 nan 8.280 nan 0.000 0.529 15 T N 3.021 117.688 114.554 0.188 0.000 2.853 15 T HA 0.157 4.508 4.350 0.001 0.000 0.298 15 T C 0.572 175.374 174.700 0.170 0.000 0.978 15 T CA -0.221 61.982 62.100 0.171 0.000 1.152 15 T CB 0.136 69.053 68.868 0.082 0.000 0.914 15 T HN 0.164 nan 8.240 nan 0.000 0.539 16 V N 5.609 125.646 119.914 0.206 0.000 2.357 16 V HA 0.399 4.520 4.120 0.001 0.000 0.284 16 V C 0.044 176.261 176.094 0.205 0.000 1.018 16 V CA -0.923 61.479 62.300 0.170 0.000 0.841 16 V CB 1.378 33.304 31.823 0.171 0.000 0.991 16 V HN 0.988 nan 8.190 nan 0.000 0.437 17 D N 2.025 122.517 120.400 0.153 0.000 2.650 17 D HA 0.410 5.051 4.640 0.001 0.000 0.255 17 D C 0.231 176.613 176.300 0.137 0.000 1.135 17 D CA -0.823 53.294 54.000 0.194 0.000 1.099 17 D CB 1.209 42.061 40.800 0.087 0.000 1.273 17 D HN 0.373 nan 8.370 nan 0.000 0.628 18 S N -1.565 114.223 115.700 0.145 0.000 3.682 18 S HA -0.138 4.332 4.470 0.001 0.000 0.354 18 S C 0.083 174.741 174.600 0.096 0.000 1.034 18 S CA 0.351 58.612 58.200 0.103 0.000 1.084 18 S CB -2.104 61.131 63.200 0.059 0.000 0.903 18 S HN 0.448 nan 8.310 nan 0.000 0.470 19 L N -0.048 121.248 121.223 0.122 0.000 2.347 19 L HA 0.864 5.205 4.340 0.001 0.000 0.268 19 L C 0.510 177.419 176.870 0.065 0.000 1.019 19 L CA -0.657 54.233 54.840 0.083 0.000 0.806 19 L CB 1.790 43.898 42.059 0.080 0.000 1.339 19 L HN 0.273 nan 8.230 nan 0.000 0.463 20 S N -1.395 114.330 115.700 0.041 0.000 2.588 20 S HA 0.394 4.864 4.470 0.001 0.000 0.275 20 S C 0.406 175.023 174.600 0.028 0.000 1.130 20 S CA -0.703 57.514 58.200 0.028 0.000 0.855 20 S CB 1.844 65.057 63.200 0.022 0.000 1.116 20 S HN 0.579 nan 8.310 nan 0.000 0.472 21 R N 1.295 121.816 120.500 0.035 0.000 2.261 21 R HA 0.038 4.378 4.340 0.001 0.000 0.236 21 R C 1.189 177.548 176.300 0.098 0.000 1.141 21 R CA 1.317 57.468 56.100 0.085 0.000 1.001 21 R CB -0.432 29.968 30.300 0.167 0.000 0.866 21 R HN 0.564 nan 8.270 nan 0.000 0.468 22 L N 0.336 121.582 121.223 0.040 0.000 2.592 22 L HA 0.078 4.419 4.340 0.001 0.000 0.227 22 L C 0.194 177.080 176.870 0.027 0.000 1.127 22 L CA -0.120 54.728 54.840 0.014 0.000 0.884 22 L CB -0.096 41.942 42.059 -0.036 0.000 1.065 22 L HN 0.020 nan 8.230 nan 0.000 0.457 23 T N 1.493 116.070 114.554 0.038 0.000 2.908 23 T HA 0.020 4.371 4.350 0.001 0.000 0.301 23 T C 0.411 175.143 174.700 0.054 0.000 1.019 23 T CA 0.264 62.388 62.100 0.039 0.000 1.152 23 T CB 0.458 69.349 68.868 0.038 0.000 0.966 23 T HN 0.131 nan 8.240 nan 0.000 0.540 24 K N 2.367 122.794 120.400 0.046 0.000 2.249 24 K HA 0.231 4.552 4.320 0.001 0.000 0.280 24 K C 1.332 177.971 176.600 0.065 0.000 1.033 24 K CA -0.616 55.707 56.287 0.060 0.000 0.946 24 K CB 0.936 33.459 32.500 0.038 0.000 1.005 24 K HN 0.257 nan 8.250 nan 0.000 0.469 25 V N 2.994 122.968 119.914 0.100 0.000 2.324 25 V HA -0.314 3.807 4.120 0.001 0.000 0.250 25 V C 2.340 178.455 176.094 0.034 0.000 1.060 25 V CA 2.168 64.510 62.300 0.070 0.000 1.042 25 V CB -0.658 31.228 31.823 0.105 0.000 0.650 25 V HN 0.917 nan 8.190 nan 0.000 0.450 26 E N 0.678 120.903 120.200 0.041 0.000 2.204 26 E HA -0.296 4.054 4.350 0.001 0.000 0.195 26 E C 1.960 178.570 176.600 0.017 0.000 0.990 26 E CA 1.754 58.167 56.400 0.022 0.000 0.821 26 E CB -0.234 29.480 29.700 0.024 0.000 0.750 26 E HN 0.677 nan 8.360 nan 0.000 0.477 27 E N 1.233 121.446 120.200 0.022 0.000 2.076 27 E HA -0.094 4.257 4.350 0.001 0.000 0.190 27 E C 2.092 178.703 176.600 0.019 0.000 0.979 27 E CA 0.513 56.925 56.400 0.020 0.000 0.807 27 E CB -0.389 29.325 29.700 0.022 0.000 0.761 27 E HN 0.260 nan 8.360 nan 0.000 0.454 28 L N 1.079 122.313 121.223 0.018 0.000 2.043 28 L HA -0.157 4.183 4.340 0.001 0.000 0.212 28 L C 2.089 178.960 176.870 0.002 0.000 1.075 28 L CA 1.878 56.725 54.840 0.013 0.000 0.752 28 L CB -0.418 41.642 42.059 0.002 0.000 0.891 28 L HN 0.058 nan 8.230 nan 0.000 0.432 29 R N -0.749 119.746 120.500 -0.009 0.000 2.083 29 R HA -0.162 4.179 4.340 0.001 0.000 0.237 29 R C 2.362 178.662 176.300 0.001 0.000 1.137 29 R CA 1.711 57.800 56.100 -0.018 0.000 0.951 29 R CB -0.522 29.765 30.300 -0.022 0.000 0.851 29 R HN 0.401 nan 8.270 nan 0.000 0.434 30 R N 0.993 121.498 120.500 0.008 0.000 2.113 30 R HA -0.160 4.181 4.340 0.001 0.000 0.244 30 R C 2.309 178.619 176.300 0.017 0.000 1.142 30 R CA 1.705 57.813 56.100 0.014 0.000 0.953 30 R CB -0.170 30.138 30.300 0.014 0.000 0.860 30 R HN 0.235 nan 8.270 nan 0.000 0.438 31 K N 0.424 120.837 120.400 0.022 0.000 2.057 31 K HA -0.150 4.170 4.320 0.001 0.000 0.206 31 K C 2.257 178.889 176.600 0.053 0.000 1.050 31 K CA 1.542 57.846 56.287 0.029 0.000 0.935 31 K CB -0.352 32.172 32.500 0.039 0.000 0.715 31 K HN 0.294 nan 8.250 nan 0.000 0.439 32 I N -0.229 120.386 120.570 0.074 0.000 2.394 32 I HA -0.243 3.928 4.170 0.001 0.000 0.251 32 I C 2.524 178.741 176.117 0.166 0.000 1.136 32 I CA 1.388 62.791 61.300 0.171 0.000 1.425 32 I CB -0.265 37.725 38.000 -0.017 0.000 1.079 32 I HN 0.128 nan 8.210 nan 0.000 0.425 33 Q N 1.301 121.137 119.800 0.060 0.000 2.112 33 Q HA -0.293 4.047 4.340 0.001 0.000 0.206 33 Q C 2.097 178.073 176.000 -0.039 0.000 0.987 33 Q CA 2.551 58.376 55.803 0.038 0.000 0.858 33 Q CB -0.177 28.581 28.738 0.033 0.000 0.905 33 Q HN 0.737 nan 8.270 nan 0.000 0.420 34 E N -0.384 119.782 120.200 -0.057 0.000 2.153 34 E HA -0.179 4.172 4.350 0.001 0.000 0.194 34 E C 1.747 178.149 176.600 -0.331 0.000 0.988 34 E CA 0.775 57.103 56.400 -0.118 0.000 0.811 34 E CB 0.167 29.828 29.700 -0.065 0.000 0.746 34 E HN 0.214 nan 8.360 nan 0.000 0.466 35 L N -1.477 119.529 121.223 -0.361 0.000 2.425 35 L HA 0.113 4.454 4.340 0.001 0.000 0.215 35 L C 1.324 177.703 176.870 -0.818 0.000 1.065 35 L CA 1.230 55.666 54.840 -0.673 0.000 0.842 35 L CB 0.013 41.635 42.059 -0.729 0.000 1.033 35 L HN 0.071 nan 8.230 nan 0.000 0.474 36 F N -1.457 118.252 119.950 -0.401 0.000 2.720 36 F HA 0.188 4.715 4.527 0.000 0.000 0.301 36 F C 0.464 176.201 175.800 -0.106 0.000 1.103 36 F CA -0.301 57.611 58.000 -0.146 0.000 1.291 36 F CB 0.099 39.097 39.000 -0.004 0.000 1.086 36 F HN 0.116 nan 8.300 nan 0.000 0.592 37 H N -0.151 119.021 119.070 0.170 0.000 2.677 37 H HA -0.115 4.442 4.556 0.001 0.000 0.321 37 H C -0.684 174.710 175.328 0.109 0.000 1.171 37 H CA 0.275 56.385 56.048 0.104 0.000 1.139 37 H CB -2.132 27.669 29.762 0.065 0.000 1.515 37 H HN 0.030 nan 8.280 nan 0.000 0.423 38 V N 0.700 120.714 119.914 0.168 0.000 2.604 38 V HA 0.223 4.344 4.120 0.001 0.000 0.305 38 V C 0.680 176.816 176.094 0.069 0.000 1.043 38 V CA -0.880 61.484 62.300 0.107 0.000 0.888 38 V CB 2.572 34.438 31.823 0.071 0.000 0.995 38 V HN 0.154 nan 8.190 nan 0.000 0.429 39 E N 5.111 125.343 120.200 0.054 0.000 2.383 39 E HA 0.222 4.573 4.350 0.001 0.000 0.264 39 E C -1.722 174.888 176.600 0.017 0.000 1.050 39 E CA -1.815 54.606 56.400 0.036 0.000 0.896 39 E CB 0.745 30.464 29.700 0.032 0.000 0.982 39 E HN 0.337 nan 8.360 nan 0.000 0.424 40 P HA -0.165 nan 4.420 nan 0.000 0.216 40 P C 1.111 178.403 177.300 -0.012 0.000 1.153 40 P CA 1.687 64.784 63.100 -0.005 0.000 0.858 40 P CB 0.203 31.903 31.700 -0.000 0.000 0.789 41 G N -0.784 108.015 108.800 -0.003 0.000 2.498 41 G HA2 -0.168 3.793 3.960 0.001 0.000 0.219 41 G HA3 -0.168 3.793 3.960 0.001 0.000 0.219 41 G C 1.276 176.172 174.900 -0.006 0.000 1.119 41 G CA 0.259 45.356 45.100 -0.004 0.000 0.766 41 G HN 0.229 nan 8.290 nan 0.000 0.552 42 L N -0.278 120.943 121.223 -0.002 0.000 2.607 42 L HA 0.230 4.570 4.340 0.001 0.000 0.228 42 L C 0.599 177.463 176.870 -0.010 0.000 1.123 42 L CA 0.396 55.237 54.840 0.002 0.000 0.890 42 L CB -0.053 42.016 42.059 0.016 0.000 1.103 42 L HN 0.344 nan 8.230 nan 0.000 0.468 43 Q N 1.047 120.828 119.800 -0.032 0.000 2.296 43 Q HA 0.321 4.662 4.340 0.001 0.000 0.257 43 Q C -0.531 175.414 176.000 -0.093 0.000 0.942 43 Q CA -0.099 55.666 55.803 -0.063 0.000 0.939 43 Q CB 1.305 29.991 28.738 -0.087 0.000 1.198 43 Q HN 0.161 nan 8.270 nan 0.000 0.429 44 R N 2.738 123.183 120.500 -0.091 0.000 2.338 44 R HA 0.519 4.860 4.340 0.001 0.000 0.317 44 R C -0.774 175.341 176.300 -0.309 0.000 0.968 44 R CA -0.496 55.476 56.100 -0.214 0.000 0.849 44 R CB 1.154 31.382 30.300 -0.120 0.000 1.128 44 R HN 0.432 nan 8.270 nan 0.000 0.448 45 L N 3.938 124.854 121.223 -0.513 0.000 2.341 45 L HA 0.571 4.911 4.340 0.001 0.000 0.278 45 L C -0.908 175.595 176.870 -0.613 0.000 1.005 45 L CA -0.688 53.923 54.840 -0.382 0.000 0.818 45 L CB 1.061 42.959 42.059 -0.268 0.000 1.259 45 L HN 0.459 nan 8.230 nan 0.000 0.418 46 F N 1.919 121.814 119.950 -0.092 0.000 2.540 46 F HA 0.365 4.893 4.527 0.001 0.000 0.317 46 F C -0.574 175.224 175.800 -0.002 0.000 1.104 46 F CA -0.680 57.275 58.000 -0.075 0.000 0.913 46 F CB 1.770 40.732 39.000 -0.063 0.000 1.170 46 F HN 0.243 nan 8.300 nan 0.000 0.450 47 Y N 4.000 124.293 120.300 -0.011 0.000 2.464 47 Y HA 0.444 4.995 4.550 0.001 0.000 0.326 47 Y C 0.334 176.244 175.900 0.016 0.000 0.969 47 Y CA -1.692 56.391 58.100 -0.028 0.000 1.270 47 Y CB 0.453 38.852 38.460 -0.101 0.000 1.103 47 Y HN 0.700 nan 8.280 nan 0.000 0.491 48 R N 4.107 124.426 120.500 -0.303 0.000 3.416 48 R HA -0.252 4.089 4.340 0.001 0.000 0.263 48 R C 1.077 177.297 176.300 -0.134 0.000 1.053 48 R CA 0.988 56.910 56.100 -0.297 0.000 0.705 48 R CB -1.886 28.098 30.300 -0.526 0.000 1.124 48 R HN 1.295 nan 8.270 nan 0.000 0.444 49 G N -0.774 108.015 108.800 -0.019 0.000 2.299 49 G HA2 -0.339 3.622 3.960 0.001 0.000 0.237 49 G HA3 -0.339 3.622 3.960 0.001 0.000 0.237 49 G C 0.155 175.179 174.900 0.207 0.000 1.027 49 G CA 0.352 45.466 45.100 0.022 0.000 0.619 49 G HN 0.202 nan 8.290 nan 0.000 0.513 50 K N 1.705 122.182 120.400 0.129 0.000 2.379 50 K HA 0.220 4.541 4.320 0.001 0.000 0.284 50 K C 0.619 177.248 176.600 0.048 0.000 1.044 50 K CA -0.138 56.216 56.287 0.111 0.000 0.974 50 K CB 1.101 33.647 32.500 0.076 0.000 0.962 50 K HN 0.619 nan 8.250 nan 0.000 0.474 51 Q N 3.707 123.485 119.800 -0.035 0.000 2.297 51 Q HA 0.097 4.437 4.340 0.001 0.000 0.267 51 Q C -0.535 175.222 176.000 -0.406 0.000 1.006 51 Q CA 0.018 55.569 55.803 -0.419 0.000 0.896 51 Q CB 0.555 29.052 28.738 -0.402 0.000 1.186 51 Q HN 0.403 nan 8.270 nan 0.000 0.392 52 M N 3.618 122.879 119.600 -0.566 0.000 2.146 52 M HA 0.241 4.722 4.480 0.001 0.000 0.357 52 M C -0.431 175.705 176.300 -0.274 0.000 1.261 52 M CA -0.163 54.755 55.300 -0.636 0.000 1.106 52 M CB 0.960 33.148 32.600 -0.687 0.000 1.612 52 M HN 0.462 nan 8.290 nan 0.000 0.470 53 E N 1.832 121.992 120.200 -0.067 0.000 2.221 53 E HA 0.307 4.658 4.350 0.001 0.000 0.268 53 E C -0.992 175.722 176.600 0.189 0.000 0.933 53 E CA -0.678 55.736 56.400 0.024 0.000 0.809 53 E CB 1.189 30.897 29.700 0.014 0.000 1.190 53 E HN 0.499 nan 8.360 nan 0.000 0.406 54 D N -0.017 120.464 120.400 0.136 0.000 2.406 54 D HA 0.171 4.812 4.640 0.001 0.000 0.234 54 D C 1.308 177.741 176.300 0.221 0.000 1.196 54 D CA 1.619 55.705 54.000 0.143 0.000 0.881 54 D CB 0.353 41.195 40.800 0.071 0.000 1.205 54 D HN 0.681 nan 8.370 nan 0.000 0.453 55 G N 0.087 108.954 108.800 0.112 0.000 2.184 55 G HA2 -0.267 3.694 3.960 0.001 0.000 0.264 55 G HA3 -0.267 3.694 3.960 0.001 0.000 0.264 55 G C 0.147 174.952 174.900 -0.158 0.000 0.975 55 G CA 0.753 45.846 45.100 -0.013 0.000 0.642 55 G HN 0.637 nan 8.290 nan 0.000 0.536 56 H N 0.221 119.324 119.070 0.055 0.000 2.567 56 H HA 0.711 5.268 4.556 0.001 0.000 0.345 56 H C 0.787 176.161 175.328 0.078 0.000 1.169 56 H CA 0.303 56.367 56.048 0.026 0.000 1.227 56 H CB 1.539 31.292 29.762 -0.015 0.000 1.607 56 H HN 0.382 nan 8.280 nan 0.000 0.534 57 T N -1.370 113.277 114.554 0.154 0.000 2.949 57 T HA 0.312 4.663 4.350 0.001 0.000 0.287 57 T C 1.243 176.069 174.700 0.209 0.000 1.034 57 T CA -0.980 61.213 62.100 0.156 0.000 1.018 57 T CB 0.763 69.705 68.868 0.125 0.000 1.135 57 T HN 0.448 nan 8.240 nan 0.000 0.532 58 L N -0.209 121.114 121.223 0.166 0.000 2.131 58 L HA 0.052 4.393 4.340 0.001 0.000 0.210 58 L C 2.320 179.248 176.870 0.096 0.000 1.092 58 L CA 1.211 56.121 54.840 0.116 0.000 0.759 58 L CB -0.713 41.361 42.059 0.025 0.000 0.903 58 L HN 0.668 nan 8.230 nan 0.000 0.435 59 F N 1.695 121.639 119.950 -0.010 0.000 2.095 59 F HA -0.294 4.234 4.527 0.001 0.000 0.298 59 F C 2.240 178.017 175.800 -0.039 0.000 1.104 59 F CA 1.929 59.913 58.000 -0.027 0.000 1.232 59 F CB -0.216 38.765 39.000 -0.032 0.000 0.987 59 F HN 0.124 nan 8.300 nan 0.000 0.475 60 D N -0.712 119.716 120.400 0.047 0.000 2.158 60 D HA -0.238 4.403 4.640 0.001 0.000 0.197 60 D C 1.808 177.917 176.300 -0.318 0.000 0.995 60 D CA 1.692 55.597 54.000 -0.159 0.000 0.846 60 D CB -0.554 40.129 40.800 -0.196 0.000 0.941 60 D HN 0.417 nan 8.370 nan 0.000 0.456 61 Y N 0.346 120.624 120.300 -0.037 0.000 2.466 61 Y HA 0.107 4.658 4.550 0.001 0.000 0.272 61 Y C 0.493 176.373 175.900 -0.034 0.000 1.169 61 Y CA 0.038 58.127 58.100 -0.018 0.000 1.285 61 Y CB 0.013 38.462 38.460 -0.018 0.000 1.078 61 Y HN -0.084 nan 8.280 nan 0.000 0.523 62 E N -1.000 119.161 120.200 -0.065 0.000 2.694 62 E HA -0.178 4.173 4.350 0.001 0.000 0.272 62 E C -0.568 175.997 176.600 -0.059 0.000 1.040 62 E CA 0.184 56.523 56.400 -0.103 0.000 0.809 62 E CB -1.849 27.829 29.700 -0.037 0.000 1.389 62 E HN 0.058 nan 8.360 nan 0.000 0.413 63 V N 1.008 120.772 119.914 -0.249 0.000 2.585 63 V HA 0.029 4.150 4.120 0.001 0.000 0.296 63 V C 1.003 176.975 176.094 -0.204 0.000 1.035 63 V CA 0.809 62.801 62.300 -0.513 0.000 1.084 63 V CB 0.685 32.169 31.823 -0.564 0.000 0.953 63 V HN 0.177 nan 8.190 nan 0.000 0.483 64 R N 3.250 123.685 120.500 -0.108 0.000 2.691 64 R HA 0.587 4.928 4.340 0.001 0.000 0.259 64 R C -0.551 175.665 176.300 -0.141 0.000 1.048 64 R CA -1.073 54.978 56.100 -0.081 0.000 1.086 64 R CB 0.628 30.920 30.300 -0.014 0.000 1.166 64 R HN 0.535 nan 8.270 nan 0.000 0.526 65 L N 2.371 123.475 121.223 -0.199 0.000 2.499 65 L HA 0.011 4.352 4.340 0.001 0.000 0.273 65 L C 0.297 176.981 176.870 -0.310 0.000 1.195 65 L CA 0.793 55.406 54.840 -0.379 0.000 0.882 65 L CB -0.301 41.475 42.059 -0.471 0.000 1.133 65 L HN 0.793 nan 8.230 nan 0.000 0.483 66 N N 1.429 119.905 118.700 -0.373 0.000 2.863 66 N HA -0.226 4.515 4.740 0.001 0.000 0.245 66 N C -0.386 175.138 175.510 0.022 0.000 1.001 66 N CA 1.342 54.336 53.050 -0.095 0.000 0.901 66 N CB -1.126 37.380 38.487 0.031 0.000 1.124 66 N HN 0.833 nan 8.380 nan 0.000 0.582 67 D N -0.364 120.039 120.400 0.005 0.000 2.361 67 D HA 0.171 4.812 4.640 0.001 0.000 0.239 67 D C 0.328 176.699 176.300 0.118 0.000 1.200 67 D CA 0.676 54.734 54.000 0.096 0.000 0.915 67 D CB 0.465 41.358 40.800 0.154 0.000 1.170 67 D HN 0.092 nan 8.370 nan 0.000 0.444 68 T N 0.975 115.629 114.554 0.167 0.000 2.829 68 T HA 0.546 4.897 4.350 0.001 0.000 0.282 68 T C 0.301 175.123 174.700 0.203 0.000 0.990 68 T CA -0.507 61.684 62.100 0.152 0.000 1.028 68 T CB 0.716 69.655 68.868 0.118 0.000 0.951 68 T HN 0.128 nan 8.240 nan 0.000 0.460 69 I N 2.810 123.465 120.570 0.142 0.000 2.433 69 I HA 0.285 4.456 4.170 0.001 0.000 0.292 69 I C 0.048 176.218 176.117 0.089 0.000 1.001 69 I CA -0.956 60.423 61.300 0.132 0.000 1.119 69 I CB 1.804 39.828 38.000 0.039 0.000 1.289 69 I HN 0.334 nan 8.210 nan 0.000 0.438 70 Q N 5.041 124.913 119.800 0.120 0.000 2.243 70 Q HA 0.441 4.781 4.340 0.001 0.000 0.252 70 Q C -0.985 175.080 176.000 0.109 0.000 0.909 70 Q CA -0.834 55.031 55.803 0.103 0.000 0.922 70 Q CB 2.791 31.589 28.738 0.100 0.000 1.215 70 Q HN 0.389 nan 8.270 nan 0.000 0.427 71 L N 3.737 124.968 121.223 0.012 0.000 2.313 71 L HA 0.469 4.810 4.340 0.001 0.000 0.283 71 L C -1.293 175.601 176.870 0.039 0.000 1.013 71 L CA -0.497 54.320 54.840 -0.038 0.000 0.816 71 L CB 1.116 43.012 42.059 -0.272 0.000 1.236 71 L HN 0.565 nan 8.230 nan 0.000 0.419 72 L N 0.000 121.294 121.223 0.118 0.000 0.000 72 L HA 0.000 4.341 4.340 0.001 0.000 0.000 72 L CA 0.000 54.907 54.840 0.111 0.000 0.000 72 L CB 0.000 42.185 42.059 0.210 0.000 0.000 72 L HN 0.000 nan 8.230 nan 0.000 0.000