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 2bck_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.321 176.300 0.035 0.000 1.140 0 M CA 0.000 55.312 55.300 0.019 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 I N 2.228 122.806 120.570 0.014 0.000 3.045 1 I HA -0.052 4.118 4.170 0.000 0.000 0.306 1 I C -0.427 175.760 176.117 0.117 0.000 1.232 1 I CA 1.319 62.624 61.300 0.008 0.000 1.415 1 I CB -0.988 36.934 38.000 -0.131 0.000 1.364 1 I HN 0.612 nan 8.210 nan 0.000 0.538 2 Q N 7.100 126.981 119.800 0.135 0.000 2.374 2 Q HA 0.396 4.736 4.340 0.000 0.000 0.250 2 Q C -0.848 175.282 176.000 0.217 0.000 0.918 2 Q CA -0.636 55.300 55.803 0.222 0.000 0.778 2 Q CB 2.353 31.193 28.738 0.170 0.000 1.328 2 Q HN 0.543 nan 8.270 nan 0.000 0.445 3 R N 1.086 121.757 120.500 0.285 0.000 2.393 3 R HA 0.465 4.805 4.340 0.000 0.000 0.310 3 R C -0.373 176.058 176.300 0.219 0.000 0.968 3 R CA -0.612 55.621 56.100 0.221 0.000 0.867 3 R CB 1.456 31.876 30.300 0.200 0.000 1.124 3 R HN 0.315 nan 8.270 nan 0.000 0.450 4 T N 5.331 119.970 114.554 0.142 0.000 2.901 4 T HA 0.153 4.503 4.350 0.000 0.000 0.301 4 T C -1.898 172.820 174.700 0.031 0.000 1.012 4 T CA -1.003 61.138 62.100 0.069 0.000 1.135 4 T CB 0.618 69.527 68.868 0.068 0.000 0.936 4 T HN 0.378 nan 8.240 nan 0.000 0.539 5 P HA 0.258 nan 4.420 nan 0.000 0.274 5 P C -0.774 176.531 177.300 0.009 0.000 1.231 5 P CA -0.552 62.531 63.100 -0.028 0.000 0.790 5 P CB 0.805 32.298 31.700 -0.345 0.000 0.951 6 K N 1.882 122.319 120.400 0.062 0.000 2.206 6 K HA 0.540 4.860 4.320 0.000 0.000 0.264 6 K C -0.399 176.231 176.600 0.051 0.000 0.967 6 K CA -0.739 55.582 56.287 0.057 0.000 0.844 6 K CB 0.878 33.424 32.500 0.078 0.000 1.099 6 K HN 0.312 nan 8.250 nan 0.000 0.441 7 I N 2.018 122.623 120.570 0.059 0.000 2.441 7 I HA 0.240 4.411 4.170 0.000 0.000 0.295 7 I C -0.458 175.745 176.117 0.145 0.000 0.994 7 I CA -0.440 60.913 61.300 0.088 0.000 1.144 7 I CB 1.741 39.775 38.000 0.057 0.000 1.314 7 I HN 0.400 nan 8.210 nan 0.000 0.445 8 Q N 4.142 124.081 119.800 0.233 0.000 2.274 8 Q HA 0.621 4.961 4.340 0.000 0.000 0.268 8 Q C -1.471 174.803 176.000 0.456 0.000 1.015 8 Q CA -0.701 55.275 55.803 0.288 0.000 0.775 8 Q CB 3.342 32.214 28.738 0.224 0.000 1.256 8 Q HN 0.535 nan 8.270 nan 0.000 0.442 9 V N 4.983 125.146 119.914 0.416 0.000 2.448 9 V HA 0.759 4.880 4.120 0.000 0.000 0.295 9 V C -1.720 174.708 176.094 0.556 0.000 1.025 9 V CA -0.129 62.399 62.300 0.380 0.000 0.859 9 V CB 0.685 32.652 31.823 0.239 0.000 0.988 9 V HN 0.754 nan 8.190 nan 0.000 0.431 10 Y N 2.593 122.984 120.300 0.151 0.000 2.788 10 Y HA 0.828 5.378 4.550 0.000 0.000 0.335 10 Y C -0.512 175.402 175.900 0.022 0.000 1.287 10 Y CA -0.820 57.409 58.100 0.216 0.000 1.068 10 Y CB 0.768 39.343 38.460 0.192 0.000 1.340 10 Y HN 0.650 nan 8.280 nan 0.000 0.449 11 S N 0.383 116.188 115.700 0.176 0.000 2.621 11 S HA 0.514 4.984 4.470 0.000 0.000 0.302 11 S C 0.609 175.254 174.600 0.076 0.000 1.093 11 S CA -0.570 57.657 58.200 0.045 0.000 1.017 11 S CB 2.477 65.819 63.200 0.236 0.000 1.077 11 S HN 1.017 nan 8.310 nan 0.000 0.517 12 R N 0.665 121.159 120.500 -0.010 0.000 2.075 12 R HA -0.039 4.301 4.340 0.000 0.000 0.230 12 R C 0.231 176.410 176.300 -0.201 0.000 1.140 12 R CA 1.274 57.265 56.100 -0.181 0.000 0.928 12 R CB -0.329 29.754 30.300 -0.362 0.000 0.834 12 R HN 0.804 nan 8.270 nan 0.000 0.429 13 H N -0.366 118.784 119.070 0.134 0.000 2.595 13 H HA 0.333 4.889 4.556 0.000 0.000 0.346 13 H C -2.241 173.167 175.328 0.133 0.000 1.181 13 H CA -2.731 53.383 56.048 0.110 0.000 1.242 13 H CB 0.738 30.548 29.762 0.080 0.000 1.652 13 H HN 0.101 nan 8.280 nan 0.000 0.548 14 P HA -0.024 nan 4.420 nan 0.000 0.261 14 P C -0.459 176.958 177.300 0.194 0.000 1.173 14 P CA 0.192 63.410 63.100 0.196 0.000 0.760 14 P CB 0.236 32.017 31.700 0.135 0.000 0.783 15 A N 3.291 126.254 122.820 0.239 0.000 2.511 15 A HA 0.199 4.520 4.320 0.000 0.000 0.242 15 A C 0.331 177.997 177.584 0.136 0.000 1.069 15 A CA 0.342 52.527 52.037 0.247 0.000 0.763 15 A CB -0.297 18.948 19.000 0.409 0.000 1.001 15 A HN 0.619 nan 8.150 nan 0.000 0.498 16 E N 2.893 123.144 120.200 0.085 0.000 2.448 16 E HA 0.114 4.464 4.350 0.000 0.000 0.288 16 E C -1.109 175.503 176.600 0.019 0.000 0.936 16 E CA -0.755 55.672 56.400 0.045 0.000 0.809 16 E CB 0.439 30.152 29.700 0.022 0.000 1.408 16 E HN 0.763 nan 8.360 nan 0.000 0.393 17 N N 2.242 120.967 118.700 0.041 0.000 2.138 17 N HA -0.044 4.696 4.740 0.000 0.000 0.271 17 N C 1.095 176.606 175.510 0.002 0.000 1.272 17 N CA 2.100 55.170 53.050 0.035 0.000 0.819 17 N CB 0.851 39.367 38.487 0.048 0.000 1.052 17 N HN 0.946 nan 8.380 nan 0.000 0.479 18 G N 1.495 110.286 108.800 -0.015 0.000 2.299 18 G HA2 -0.296 3.665 3.960 0.000 0.000 0.237 18 G HA3 -0.296 3.665 3.960 0.000 0.000 0.237 18 G C 0.057 174.921 174.900 -0.060 0.000 1.027 18 G CA 0.144 45.228 45.100 -0.028 0.000 0.619 18 G HN 0.558 nan 8.290 nan 0.000 0.513 19 K N 1.394 121.747 120.400 -0.078 0.000 2.143 19 K HA 0.585 4.905 4.320 0.000 0.000 0.272 19 K C 0.330 176.821 176.600 -0.181 0.000 1.001 19 K CA -0.281 55.945 56.287 -0.101 0.000 0.915 19 K CB 1.384 33.842 32.500 -0.071 0.000 1.047 19 K HN 0.183 nan 8.250 nan 0.000 0.458 20 S N 1.829 117.425 115.700 -0.173 0.000 2.576 20 S HA 0.089 4.559 4.470 0.000 0.000 0.272 20 S C 0.167 174.618 174.600 -0.248 0.000 1.352 20 S CA -0.235 57.816 58.200 -0.250 0.000 1.021 20 S CB 0.305 63.396 63.200 -0.181 0.000 0.887 20 S HN 0.649 nan 8.310 nan 0.000 0.542 21 N N -0.650 117.817 118.700 -0.389 0.000 3.387 21 N HA 0.433 5.173 4.740 0.000 0.000 0.294 21 N C -2.250 173.107 175.510 -0.256 0.000 1.519 21 N CA -0.590 52.355 53.050 -0.176 0.000 0.875 21 N CB 0.459 38.791 38.487 -0.259 0.000 1.657 21 N HN 0.411 nan 8.380 nan 0.000 0.527 22 F N 0.813 120.840 119.950 0.130 0.000 2.547 22 F HA 0.518 5.045 4.527 0.000 0.000 0.316 22 F C -0.205 175.629 175.800 0.056 0.000 1.121 22 F CA -0.735 57.362 58.000 0.162 0.000 0.911 22 F CB 1.635 40.644 39.000 0.015 0.000 1.179 22 F HN 0.245 nan 8.300 nan 0.000 0.443 23 L N 4.814 125.982 121.223 -0.092 0.000 2.275 23 L HA 0.524 4.865 4.340 0.000 0.000 0.288 23 L C -0.934 175.748 176.870 -0.314 0.000 1.046 23 L CA -0.176 54.279 54.840 -0.641 0.000 0.805 23 L CB 0.254 41.535 42.059 -1.297 0.000 1.193 23 L HN 0.464 nan 8.230 nan 0.000 0.426 24 N N 3.523 121.972 118.700 -0.419 0.000 2.314 24 N HA 0.452 5.192 4.740 0.000 0.000 0.304 24 N C -1.485 173.891 175.510 -0.222 0.000 1.073 24 N CA -0.337 52.505 53.050 -0.348 0.000 0.822 24 N CB 1.903 39.904 38.487 -0.811 0.000 1.280 24 N HN 0.610 nan 8.380 nan 0.000 0.489 25 c N 3.139 121.772 118.600 0.055 0.000 2.344 25 c HA 0.453 5.023 4.570 0.000 0.000 0.326 25 c C -1.201 173.114 174.090 0.376 0.000 1.201 25 c CA -0.746 55.693 56.329 0.184 0.000 1.410 25 c CB -1.215 41.357 42.510 0.103 0.000 2.070 25 c HN 0.712 nan 8.230 nan 0.000 0.445 26 Y N 7.110 127.600 120.300 0.318 0.000 2.478 26 Y HA 0.557 5.107 4.550 0.000 0.000 0.329 26 Y C -0.008 176.060 175.900 0.281 0.000 0.967 26 Y CA -0.574 57.728 58.100 0.337 0.000 1.255 26 Y CB 0.986 39.679 38.460 0.389 0.000 1.103 26 Y HN 0.686 nan 8.280 nan 0.000 0.497 27 V N 3.289 123.184 119.914 -0.031 0.000 2.539 27 V HA 0.961 5.081 4.120 0.000 0.000 0.292 27 V C -0.394 175.683 176.094 -0.029 0.000 1.045 27 V CA 0.027 62.303 62.300 -0.041 0.000 0.945 27 V CB 0.982 32.771 31.823 -0.056 0.000 0.993 27 V HN 0.859 nan 8.190 nan 0.000 0.464 28 S N 1.148 116.936 115.700 0.146 0.000 2.636 28 S HA 0.743 5.213 4.470 0.000 0.000 0.266 28 S C 0.524 175.295 174.600 0.284 0.000 1.147 28 S CA 0.099 58.433 58.200 0.224 0.000 0.815 28 S CB 0.828 63.962 63.200 -0.111 0.000 1.119 28 S HN 2.634 nan 8.310 nan 0.000 0.470 29 G N 0.351 109.244 108.800 0.156 0.000 2.179 29 G HA2 -0.182 3.778 3.960 0.000 0.000 0.257 29 G HA3 -0.182 3.778 3.960 0.000 0.000 0.257 29 G C -0.200 174.811 174.900 0.185 0.000 1.010 29 G CA 0.747 45.925 45.100 0.130 0.000 0.736 29 G HN 1.738 nan 8.290 nan 0.000 0.513 30 F N -1.610 118.415 119.950 0.125 0.000 2.497 30 F HA 0.918 5.445 4.527 0.001 0.000 0.331 30 F C -0.010 176.005 175.800 0.358 0.000 1.060 30 F CA -1.605 56.457 58.000 0.102 0.000 0.989 30 F CB 1.470 40.365 39.000 -0.176 0.000 1.245 30 F HN 0.245 nan 8.300 nan 0.000 0.486 31 H N 0.065 119.414 119.070 0.465 0.000 3.151 31 H HA 0.375 4.932 4.556 0.000 0.000 0.333 31 H C -3.109 172.492 175.328 0.456 0.000 1.093 31 H CA -1.452 54.871 56.048 0.459 0.000 1.342 31 H CB 2.323 32.262 29.762 0.296 0.000 1.983 31 H HN 0.413 nan 8.280 nan 0.000 0.503 32 P HA 0.047 nan 4.420 nan 0.000 0.274 32 P C 0.477 177.752 177.300 -0.042 0.000 1.260 32 P CA 0.037 63.011 63.100 -0.210 0.000 0.793 32 P CB 0.704 32.310 31.700 -0.157 0.000 1.048 33 S N -2.270 113.117 115.700 -0.522 0.000 2.481 33 S HA -0.063 4.407 4.470 0.000 0.000 0.231 33 S C 0.732 175.275 174.600 -0.096 0.000 0.996 33 S CA 0.430 58.261 58.200 -0.616 0.000 0.942 33 S CB -0.796 61.655 63.200 -1.248 0.000 0.768 33 S HN 0.429 nan 8.310 nan 0.000 0.520 34 D N 1.475 121.824 120.400 -0.085 0.000 2.371 34 D HA 0.400 5.040 4.640 0.000 0.000 0.256 34 D C -0.578 175.736 176.300 0.023 0.000 1.193 34 D CA 0.075 54.044 54.000 -0.052 0.000 0.881 34 D CB 0.290 41.030 40.800 -0.101 0.000 1.143 34 D HN 0.483 nan 8.370 nan 0.000 0.473 35 I N 2.104 122.680 120.570 0.010 0.000 2.785 35 I HA 0.203 4.373 4.170 0.000 0.000 0.293 35 I C -1.606 174.459 176.117 -0.085 0.000 1.446 35 I CA -0.642 60.645 61.300 -0.023 0.000 1.028 35 I CB 1.975 39.873 38.000 -0.171 0.000 1.349 35 I HN 0.282 nan 8.210 nan 0.000 0.438 36 E N 6.104 126.230 120.200 -0.124 0.000 2.195 36 E HA 0.737 5.087 4.350 0.000 0.000 0.271 36 E C -1.954 174.484 176.600 -0.272 0.000 0.923 36 E CA -0.650 55.651 56.400 -0.165 0.000 0.790 36 E CB 2.248 31.875 29.700 -0.121 0.000 1.155 36 E HN 0.426 nan 8.360 nan 0.000 0.402 37 V N 3.963 123.618 119.914 -0.431 0.000 2.733 37 V HA 0.378 4.498 4.120 0.000 0.000 0.306 37 V C -1.116 174.671 176.094 -0.511 0.000 1.084 37 V CA -0.930 61.014 62.300 -0.593 0.000 0.905 37 V CB 2.160 33.290 31.823 -1.155 0.000 1.010 37 V HN 0.724 nan 8.190 nan 0.000 0.424 38 D N 3.309 123.525 120.400 -0.306 0.000 2.671 38 D HA 0.637 5.277 4.640 0.000 0.000 0.232 38 D C -0.921 175.301 176.300 -0.129 0.000 1.114 38 D CA -0.348 53.541 54.000 -0.185 0.000 0.858 38 D CB 2.881 43.610 40.800 -0.118 0.000 1.544 38 D HN 0.310 nan 8.370 nan 0.000 0.471 39 L N 1.360 122.534 121.223 -0.080 0.000 2.307 39 L HA 0.497 4.837 4.340 0.000 0.000 0.284 39 L C -0.359 176.501 176.870 -0.017 0.000 1.023 39 L CA -0.717 54.094 54.840 -0.049 0.000 0.810 39 L CB 1.136 43.160 42.059 -0.059 0.000 1.231 39 L HN 0.101 nan 8.230 nan 0.000 0.423 40 L N 3.750 124.977 121.223 0.006 0.000 2.329 40 L HA 0.522 4.862 4.340 0.000 0.000 0.279 40 L C -0.215 176.666 176.870 0.018 0.000 1.014 40 L CA -0.567 54.277 54.840 0.006 0.000 0.814 40 L CB 1.910 43.965 42.059 -0.006 0.000 1.257 40 L HN 0.524 nan 8.230 nan 0.000 0.424 41 K N 3.414 123.793 120.400 -0.035 0.000 2.307 41 K HA 0.256 4.576 4.320 0.000 0.000 0.263 41 K C -0.117 176.373 176.600 -0.183 0.000 0.973 41 K CA -0.495 55.673 56.287 -0.198 0.000 0.846 41 K CB 0.649 33.071 32.500 -0.130 0.000 1.100 41 K HN 0.593 nan 8.250 nan 0.000 0.438 42 N N 3.280 121.841 118.700 -0.233 0.000 2.710 42 N HA -0.257 4.483 4.740 0.000 0.000 0.249 42 N C 0.607 176.074 175.510 -0.073 0.000 1.059 42 N CA 1.562 54.532 53.050 -0.133 0.000 0.720 42 N CB -1.117 37.297 38.487 -0.121 0.000 0.983 42 N HN 1.094 nan 8.380 nan 0.000 0.544 43 G N -1.436 107.330 108.800 -0.057 0.000 2.399 43 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 43 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 43 G C -0.200 174.682 174.900 -0.030 0.000 1.096 43 G CA 0.239 45.319 45.100 -0.033 0.000 0.650 43 G HN 0.374 nan 8.290 nan 0.000 0.512 44 E N 1.495 121.675 120.200 -0.035 0.000 2.331 44 E HA 0.383 4.734 4.350 0.000 0.000 0.272 44 E C 0.772 177.359 176.600 -0.022 0.000 1.036 44 E CA -0.602 55.782 56.400 -0.026 0.000 0.864 44 E CB 1.138 30.825 29.700 -0.023 0.000 1.035 44 E HN 0.588 nan 8.360 nan 0.000 0.408 45 R N 2.644 123.132 120.500 -0.019 0.000 2.590 45 R HA 0.140 4.481 4.340 0.000 0.000 0.274 45 R C -0.072 176.224 176.300 -0.008 0.000 1.061 45 R CA -0.143 55.946 56.100 -0.018 0.000 1.081 45 R CB 0.277 30.562 30.300 -0.025 0.000 0.984 45 R HN 0.445 nan 8.270 nan 0.000 0.448 46 I N 3.572 124.140 120.570 -0.002 0.000 2.396 46 I HA 0.137 4.307 4.170 0.000 0.000 0.292 46 I C 0.492 176.611 176.117 0.004 0.000 0.999 46 I CA -0.301 61.005 61.300 0.010 0.000 1.310 46 I CB 1.577 39.588 38.000 0.019 0.000 1.404 46 I HN 0.622 nan 8.210 nan 0.000 0.496 47 E N 4.717 124.923 120.200 0.009 0.000 2.280 47 E HA 0.266 4.616 4.350 0.000 0.000 0.261 47 E C -0.344 176.261 176.600 0.008 0.000 1.088 47 E CA -0.842 55.562 56.400 0.007 0.000 0.915 47 E CB 0.607 30.312 29.700 0.008 0.000 1.141 47 E HN 0.352 nan 8.360 nan 0.000 0.433 48 K N -0.507 119.898 120.400 0.008 0.000 3.035 48 K HA -0.175 4.145 4.320 0.000 0.000 0.262 48 K C -0.767 175.828 176.600 -0.008 0.000 1.024 48 K CA -0.074 56.217 56.287 0.006 0.000 0.748 48 K CB -1.589 30.918 32.500 0.010 0.000 1.247 48 K HN 0.186 nan 8.250 nan 0.000 0.482 49 V N 1.302 121.212 119.914 -0.006 0.000 2.583 49 V HA 0.074 4.194 4.120 0.000 0.000 0.287 49 V C 0.943 176.994 176.094 -0.071 0.000 1.051 49 V CA 0.059 62.341 62.300 -0.029 0.000 1.010 49 V CB 1.355 33.195 31.823 0.028 0.000 0.988 49 V HN 0.198 nan 8.190 nan 0.000 0.478 50 E N 3.676 123.702 120.200 -0.290 0.000 2.239 50 E HA 0.582 4.932 4.350 0.000 0.000 0.261 50 E C -0.922 175.366 176.600 -0.519 0.000 1.016 50 E CA -0.657 55.489 56.400 -0.424 0.000 0.882 50 E CB 1.785 31.099 29.700 -0.644 0.000 1.190 50 E HN 0.903 nan 8.360 nan 0.000 0.415 51 H N -1.936 116.835 119.070 -0.498 0.000 3.008 51 H HA 0.359 4.915 4.556 0.000 0.000 0.354 51 H C -1.011 174.240 175.328 -0.127 0.000 1.252 51 H CA -0.962 54.800 56.048 -0.476 0.000 1.117 51 H CB 0.901 30.046 29.762 -1.029 0.000 1.857 51 H HN 0.513 nan 8.280 nan 0.000 0.547 52 S N 0.863 116.542 115.700 -0.036 0.000 2.645 52 S HA 0.171 4.642 4.470 0.000 0.000 0.266 52 S C -0.263 174.278 174.600 -0.098 0.000 1.258 52 S CA -0.814 57.379 58.200 -0.013 0.000 0.990 52 S CB 0.747 64.027 63.200 0.133 0.000 0.967 52 S HN 0.576 nan 8.310 nan 0.000 0.556 53 D N 0.816 121.184 120.400 -0.054 0.000 2.345 53 D HA 0.231 4.872 4.640 0.000 0.000 0.247 53 D C 0.157 176.478 176.300 0.035 0.000 1.108 53 D CA -0.389 53.594 54.000 -0.027 0.000 0.894 53 D CB 0.461 41.247 40.800 -0.024 0.000 1.203 53 D HN 0.455 nan 8.370 nan 0.000 0.430 54 L N 1.815 123.082 121.223 0.074 0.000 2.543 54 L HA 0.118 4.459 4.340 0.000 0.000 0.285 54 L C 0.306 177.200 176.870 0.040 0.000 1.236 54 L CA 1.091 55.992 54.840 0.103 0.000 0.871 54 L CB 0.366 42.514 42.059 0.148 0.000 1.121 54 L HN 0.379 nan 8.230 nan 0.000 0.501 55 S N 3.106 118.751 115.700 -0.092 0.000 2.790 55 S HA 0.871 5.341 4.470 0.000 0.000 0.292 55 S C -1.504 172.848 174.600 -0.413 0.000 1.197 55 S CA -0.259 57.728 58.200 -0.356 0.000 0.851 55 S CB 0.796 63.649 63.200 -0.578 0.000 1.217 55 S HN 0.668 nan 8.310 nan 0.000 0.526 56 F N -0.607 119.047 119.950 -0.494 0.000 2.665 56 F HA 0.737 5.265 4.527 0.000 0.000 0.308 56 F C -0.241 175.509 175.800 -0.083 0.000 1.112 56 F CA -0.947 56.824 58.000 -0.382 0.000 0.972 56 F CB 0.784 39.447 39.000 -0.561 0.000 1.295 56 F HN 0.393 nan 8.300 nan 0.000 0.440 57 S N 1.123 116.949 115.700 0.210 0.000 2.626 57 S HA 0.184 4.654 4.470 0.000 0.000 0.257 57 S C 1.113 175.672 174.600 -0.069 0.000 1.288 57 S CA -0.707 57.554 58.200 0.102 0.000 0.980 57 S CB 0.690 63.949 63.200 0.098 0.000 0.975 57 S HN 0.743 nan 8.310 nan 0.000 0.577 58 K N 0.983 121.305 120.400 -0.130 0.000 2.211 58 K HA -0.147 4.173 4.320 0.000 0.000 0.204 58 K C 0.858 177.223 176.600 -0.391 0.000 1.047 58 K CA 1.504 57.638 56.287 -0.256 0.000 0.935 58 K CB -0.284 32.117 32.500 -0.166 0.000 0.728 58 K HN 0.620 nan 8.250 nan 0.000 0.452 59 D N -1.296 118.970 120.400 -0.222 0.000 2.336 59 D HA -0.094 4.546 4.640 0.000 0.000 0.228 59 D C -0.277 176.027 176.300 0.007 0.000 1.120 59 D CA -0.216 53.711 54.000 -0.122 0.000 0.839 59 D CB -0.528 40.274 40.800 0.002 0.000 0.932 59 D HN 0.331 nan 8.370 nan 0.000 0.509 60 W N 0.455 121.722 121.300 -0.056 0.000 2.323 60 W HA -0.280 4.380 4.660 0.000 0.000 0.261 60 W C 0.246 176.504 176.519 -0.435 0.000 1.029 60 W CA 0.528 57.699 57.345 -0.289 0.000 0.499 60 W CB -2.692 26.551 29.460 -0.362 0.000 2.045 60 W HN 0.191 nan 8.180 nan 0.000 1.374 61 S N 0.625 116.293 115.700 -0.053 0.000 2.548 61 S HA 0.577 5.047 4.470 0.000 0.000 0.277 61 S C -0.081 174.372 174.600 -0.245 0.000 1.315 61 S CA -0.730 57.419 58.200 -0.085 0.000 1.050 61 S CB 0.700 63.916 63.200 0.026 0.000 0.918 61 S HN 0.073 nan 8.310 nan 0.000 0.497 62 F N 1.795 121.559 119.950 -0.311 0.000 2.403 62 F HA 0.524 5.051 4.527 0.000 0.000 0.320 62 F C 0.292 175.721 175.800 -0.618 0.000 1.176 62 F CA -0.507 57.181 58.000 -0.520 0.000 1.206 62 F CB 0.531 39.100 39.000 -0.718 0.000 1.235 62 F HN 0.768 nan 8.300 nan 0.000 0.565 63 Y N -0.191 120.071 120.300 -0.064 0.000 2.482 63 Y HA 0.756 5.306 4.550 0.000 0.000 0.334 63 Y C -2.300 173.725 175.900 0.209 0.000 1.091 63 Y CA -1.914 56.213 58.100 0.045 0.000 1.027 63 Y CB 0.599 39.058 38.460 -0.001 0.000 1.306 63 Y HN 0.408 nan 8.280 nan 0.000 0.446 64 L N 4.183 125.679 121.223 0.456 0.000 2.393 64 L HA 0.651 4.991 4.340 0.000 0.000 0.260 64 L C -1.430 175.710 176.870 0.450 0.000 1.002 64 L CA -0.879 54.212 54.840 0.419 0.000 0.818 64 L CB 2.232 44.524 42.059 0.388 0.000 1.369 64 L HN 0.802 nan 8.230 nan 0.000 0.412 65 L N 1.994 123.473 121.223 0.427 0.000 2.305 65 L HA 0.561 4.902 4.340 0.000 0.000 0.284 65 L C -1.552 175.514 176.870 0.327 0.000 1.013 65 L CA -0.045 55.079 54.840 0.475 0.000 0.819 65 L CB 0.944 43.251 42.059 0.412 0.000 1.227 65 L HN 0.382 nan 8.230 nan 0.000 0.417 66 Y N 5.738 126.219 120.300 0.303 0.000 2.331 66 Y HA 0.567 5.117 4.550 0.000 0.000 0.338 66 Y C -0.598 175.413 175.900 0.186 0.000 0.976 66 Y CA -0.160 58.051 58.100 0.186 0.000 1.137 66 Y CB 1.151 39.655 38.460 0.073 0.000 1.172 66 Y HN 0.598 nan 8.280 nan 0.000 0.478 67 Y N -0.238 120.145 120.300 0.138 0.000 2.609 67 Y HA 0.865 5.415 4.550 0.000 0.000 0.342 67 Y C -0.787 175.181 175.900 0.113 0.000 1.058 67 Y CA -1.464 56.681 58.100 0.076 0.000 1.055 67 Y CB 1.998 40.480 38.460 0.037 0.000 1.292 67 Y HN 0.448 nan 8.280 nan 0.000 0.476 68 T N 0.693 115.400 114.554 0.254 0.000 3.012 68 T HA 0.228 4.578 4.350 0.000 0.000 0.330 68 T C -1.810 172.977 174.700 0.146 0.000 1.321 68 T CA -0.668 61.521 62.100 0.148 0.000 1.067 68 T CB 1.489 70.352 68.868 -0.009 0.000 1.235 68 T HN 0.938 nan 8.240 nan 0.000 0.479 69 E N 2.916 123.111 120.200 -0.008 0.000 2.331 69 E HA 0.605 4.955 4.350 0.000 0.000 0.272 69 E C -0.759 175.782 176.600 -0.098 0.000 1.036 69 E CA -0.497 55.630 56.400 -0.456 0.000 0.864 69 E CB 0.486 29.825 29.700 -0.603 0.000 1.035 69 E HN 0.474 nan 8.360 nan 0.000 0.408 70 F N -0.180 119.513 119.950 -0.428 0.000 2.877 70 F HA 0.504 5.031 4.527 0.000 0.000 0.319 70 F C -1.619 174.040 175.800 -0.235 0.000 1.174 70 F CA -1.021 56.808 58.000 -0.286 0.000 0.903 70 F CB 1.281 40.050 39.000 -0.385 0.000 1.357 70 F HN 0.145 nan 8.300 nan 0.000 0.472 71 T N 2.828 117.170 114.554 -0.352 0.000 2.847 71 T HA 0.579 4.929 4.350 0.000 0.000 0.291 71 T C -2.933 171.618 174.700 -0.249 0.000 0.998 71 T CA -1.159 60.694 62.100 -0.411 0.000 0.967 71 T CB 1.635 70.418 68.868 -0.142 0.000 0.954 71 T HN 0.416 nan 8.240 nan 0.000 0.441 72 P HA 0.461 nan 4.420 nan 0.000 0.277 72 P C -0.512 176.892 177.300 0.173 0.000 1.240 72 P CA -0.384 62.786 63.100 0.117 0.000 0.798 72 P CB 0.619 32.431 31.700 0.188 0.000 0.979 73 T N -3.319 111.404 114.554 0.280 0.000 2.900 73 T HA 0.278 4.629 4.350 0.000 0.000 0.303 73 T C 1.055 175.855 174.700 0.167 0.000 1.142 73 T CA -0.768 61.438 62.100 0.175 0.000 1.007 73 T CB 1.431 70.387 68.868 0.146 0.000 1.156 73 T HN 0.483 nan 8.240 nan 0.000 0.490 74 E N 1.576 121.837 120.200 0.102 0.000 2.147 74 E HA -0.271 4.079 4.350 0.000 0.000 0.199 74 E C 1.396 178.037 176.600 0.069 0.000 1.005 74 E CA 1.350 57.793 56.400 0.072 0.000 0.810 74 E CB -0.215 29.512 29.700 0.046 0.000 0.736 74 E HN 0.709 nan 8.360 nan 0.000 0.460 75 K N 0.480 120.923 120.400 0.072 0.000 2.121 75 K HA 0.045 4.365 4.320 0.000 0.000 0.203 75 K C 0.197 176.829 176.600 0.053 0.000 1.041 75 K CA 0.287 56.604 56.287 0.050 0.000 0.969 75 K CB 0.100 32.620 32.500 0.033 0.000 0.799 75 K HN 0.029 nan 8.250 nan 0.000 0.456 76 D N 2.793 123.236 120.400 0.071 0.000 2.533 76 D HA -0.009 4.631 4.640 0.000 0.000 0.236 76 D C -0.435 175.881 176.300 0.028 0.000 1.137 76 D CA 0.879 54.878 54.000 -0.002 0.000 0.867 76 D CB 0.526 41.331 40.800 0.008 0.000 1.170 76 D HN 0.099 nan 8.370 nan 0.000 0.474 77 E N 1.215 121.342 120.200 -0.123 0.000 2.222 77 E HA 0.391 4.742 4.350 0.000 0.000 0.267 77 E C -0.849 175.663 176.600 -0.147 0.000 0.884 77 E CA -0.745 55.664 56.400 0.014 0.000 0.764 77 E CB 1.451 31.168 29.700 0.028 0.000 1.169 77 E HN 0.333 nan 8.360 nan 0.000 0.413 78 Y N 0.558 121.012 120.300 0.256 0.000 2.524 78 Y HA 0.739 5.289 4.550 0.000 0.000 0.344 78 Y C 0.157 176.142 175.900 0.142 0.000 1.012 78 Y CA -0.750 57.426 58.100 0.127 0.000 1.068 78 Y CB 2.167 40.607 38.460 -0.033 0.000 1.249 78 Y HN 0.614 nan 8.280 nan 0.000 0.468 79 A N 0.431 123.369 122.820 0.195 0.000 2.567 79 A HA 0.757 5.077 4.320 0.000 0.000 0.289 79 A C -1.797 175.825 177.584 0.064 0.000 1.177 79 A CA -0.749 51.369 52.037 0.134 0.000 0.694 79 A CB 1.253 20.306 19.000 0.088 0.000 1.292 79 A HN 0.846 nan 8.150 nan 0.000 0.425 80 c N 0.244 118.871 118.600 0.045 0.000 2.441 80 c HA 0.839 5.409 4.570 0.000 0.000 0.318 80 c C -0.273 173.802 174.090 -0.025 0.000 1.222 80 c CA -0.495 55.831 56.329 -0.004 0.000 1.474 80 c CB 0.746 43.263 42.510 0.012 0.000 2.125 80 c HN 0.873 nan 8.230 nan 0.000 0.479 81 R N 5.057 125.516 120.500 -0.068 0.000 2.310 81 R HA 0.662 5.002 4.340 0.000 0.000 0.316 81 R C -1.418 174.810 176.300 -0.119 0.000 1.004 81 R CA -0.273 55.783 56.100 -0.073 0.000 0.900 81 R CB 1.060 31.322 30.300 -0.063 0.000 1.152 81 R HN 0.696 nan 8.270 nan 0.000 0.513 82 V N 4.182 124.031 119.914 -0.108 0.000 2.539 82 V HA 0.373 4.493 4.120 0.000 0.000 0.292 82 V C 0.039 176.073 176.094 -0.101 0.000 1.045 82 V CA -0.706 61.509 62.300 -0.142 0.000 0.945 82 V CB 1.624 33.362 31.823 -0.142 0.000 0.993 82 V HN 0.789 nan 8.190 nan 0.000 0.464 83 N N 2.022 120.660 118.700 -0.103 0.000 2.310 83 N HA 0.447 5.187 4.740 0.000 0.000 0.292 83 N C -1.650 173.864 175.510 0.007 0.000 1.049 83 N CA -0.488 52.532 53.050 -0.050 0.000 0.849 83 N CB 1.647 40.097 38.487 -0.061 0.000 1.532 83 N HN 0.928 nan 8.380 nan 0.000 0.479 84 H N 1.798 120.808 119.070 -0.099 0.000 3.064 84 H HA 0.069 4.625 4.556 0.000 0.000 0.352 84 H C 0.935 176.238 175.328 -0.042 0.000 1.260 84 H CA -0.432 55.563 56.048 -0.088 0.000 1.160 84 H CB 1.830 31.523 29.762 -0.115 0.000 1.879 84 H HN 0.344 nan 8.280 nan 0.000 0.544 85 V N 1.145 120.825 119.914 -0.390 0.000 2.546 85 V HA -0.202 3.919 4.120 0.000 0.000 0.254 85 V C 1.746 177.824 176.094 -0.027 0.000 1.076 85 V CA 2.443 64.621 62.300 -0.203 0.000 1.087 85 V CB -1.527 30.143 31.823 -0.255 0.000 0.674 85 V HN 0.785 nan 8.190 nan 0.000 0.470 86 T N -1.717 112.917 114.554 0.134 0.000 3.113 86 T HA 0.324 4.674 4.350 0.000 0.000 0.256 86 T C 0.518 175.283 174.700 0.108 0.000 1.131 86 T CA 0.189 62.389 62.100 0.167 0.000 1.074 86 T CB -0.528 68.501 68.868 0.268 0.000 0.944 86 T HN 0.491 nan 8.240 nan 0.000 0.516 87 L N 1.788 123.064 121.223 0.088 0.000 2.325 87 L HA 0.448 4.788 4.340 0.000 0.000 0.278 87 L C 1.581 178.464 176.870 0.022 0.000 1.023 87 L CA -0.785 54.084 54.840 0.048 0.000 0.811 87 L CB 1.883 43.967 42.059 0.041 0.000 1.249 87 L HN 0.121 nan 8.230 nan 0.000 0.431 88 S N 1.302 117.011 115.700 0.015 0.000 2.428 88 S HA -0.040 4.431 4.470 0.000 0.000 0.230 88 S C 0.330 174.929 174.600 -0.001 0.000 1.014 88 S CA 0.390 58.593 58.200 0.006 0.000 0.957 88 S CB -0.105 63.099 63.200 0.007 0.000 0.784 88 S HN 0.751 nan 8.310 nan 0.000 0.499 89 Q N -1.083 118.716 119.800 -0.001 0.000 2.594 89 Q HA 0.600 4.941 4.340 0.000 0.000 0.278 89 Q C -3.554 172.440 176.000 -0.010 0.000 0.961 89 Q CA -1.961 53.837 55.803 -0.008 0.000 0.844 89 Q CB -0.318 28.415 28.738 -0.008 0.000 1.475 89 Q HN -0.117 nan 8.270 nan 0.000 0.389 90 P HA -0.047 nan 4.420 nan 0.000 0.263 90 P C -1.057 176.231 177.300 -0.021 0.000 1.162 90 P CA 0.212 63.296 63.100 -0.028 0.000 0.758 90 P CB 0.365 32.044 31.700 -0.035 0.000 0.773 91 K N 3.647 124.031 120.400 -0.025 0.000 2.185 91 K HA 0.502 4.822 4.320 0.000 0.000 0.269 91 K C -0.817 175.774 176.600 -0.015 0.000 0.987 91 K CA -0.300 55.978 56.287 -0.015 0.000 0.865 91 K CB 0.375 32.866 32.500 -0.015 0.000 1.090 91 K HN 0.315 nan 8.250 nan 0.000 0.450 92 I N 4.745 125.315 120.570 -0.001 0.000 2.382 92 I HA 0.304 4.474 4.170 0.000 0.000 0.286 92 I C -0.967 175.166 176.117 0.027 0.000 1.002 92 I CA -1.228 60.077 61.300 0.008 0.000 1.135 92 I CB 1.908 39.912 38.000 0.007 0.000 1.288 92 I HN 0.212 nan 8.210 nan 0.000 0.448 93 V N 6.568 126.508 119.914 0.043 0.000 2.378 93 V HA 0.307 4.427 4.120 0.000 0.000 0.288 93 V C 0.118 176.275 176.094 0.104 0.000 1.016 93 V CA -0.884 61.458 62.300 0.070 0.000 0.840 93 V CB 1.564 33.435 31.823 0.081 0.000 0.994 93 V HN 0.619 nan 8.190 nan 0.000 0.431 94 K N 3.086 123.550 120.400 0.107 0.000 2.276 94 K HA 0.176 4.496 4.320 0.000 0.000 0.259 94 K C -0.525 176.216 176.600 0.235 0.000 1.001 94 K CA -0.109 56.268 56.287 0.149 0.000 0.927 94 K CB 0.548 33.109 32.500 0.102 0.000 0.969 94 K HN 0.703 nan 8.250 nan 0.000 0.490 95 W N 3.471 124.823 121.300 0.088 0.000 2.357 95 W HA 0.185 4.845 4.660 0.000 0.000 0.317 95 W C -0.879 175.707 176.519 0.112 0.000 1.101 95 W CA -0.758 56.651 57.345 0.105 0.000 1.380 95 W CB 0.434 29.959 29.460 0.109 0.000 1.266 95 W HN 0.400 nan 8.180 nan 0.000 0.419 96 D N 5.621 125.900 120.400 -0.201 0.000 2.373 96 D HA 0.127 4.767 4.640 0.000 0.000 0.227 96 D C 1.243 177.221 176.300 -0.536 0.000 1.091 96 D CA -0.531 53.261 54.000 -0.347 0.000 0.840 96 D CB 0.981 41.712 40.800 -0.115 0.000 1.060 96 D HN 0.665 nan 8.370 nan 0.000 0.502 97 R N 1.961 121.980 120.500 -0.802 0.000 2.362 97 R HA 0.054 4.394 4.340 0.000 0.000 0.204 97 R C -0.620 175.590 176.300 -0.151 0.000 1.088 97 R CA 0.569 56.353 56.100 -0.526 0.000 1.121 97 R CB 0.094 30.057 30.300 -0.560 0.000 0.954 97 R HN 0.124 nan 8.270 nan 0.000 0.478 98 D N -0.451 119.879 120.400 -0.116 0.000 2.399 98 D HA 0.188 4.829 4.640 0.000 0.000 0.269 98 D C 0.421 176.717 176.300 -0.007 0.000 1.105 98 D CA 0.458 54.434 54.000 -0.040 0.000 0.844 98 D CB 0.379 41.150 40.800 -0.049 0.000 1.372 98 D HN 0.161 nan 8.370 nan 0.000 0.517 99 M N 0.000 119.596 119.600 -0.007 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.309 55.300 0.014 0.000 0.988 99 M CB 0.000 32.602 32.600 0.003 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411