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 1hhj_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 0.000 176.289 176.300 -0.018 0.000 1.140 0 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 0 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 1 I N 2.129 122.672 120.570 -0.045 0.000 2.826 1 I HA -0.040 4.130 4.170 -0.001 0.000 0.295 1 I C -0.149 175.992 176.117 0.040 0.000 1.213 1 I CA 1.012 62.291 61.300 -0.034 0.000 1.436 1 I CB 0.315 38.238 38.000 -0.129 0.000 1.348 1 I HN 0.524 nan 8.210 nan 0.000 0.570 2 Q N 7.209 127.058 119.800 0.081 0.000 2.292 2 Q HA 0.532 4.872 4.340 -0.001 0.000 0.270 2 Q C -1.149 174.963 176.000 0.186 0.000 1.024 2 Q CA -0.830 55.066 55.803 0.155 0.000 0.768 2 Q CB 2.550 31.341 28.738 0.088 0.000 1.250 2 Q HN 0.555 nan 8.270 nan 0.000 0.447 3 R N 0.852 121.528 120.500 0.295 0.000 2.599 3 R HA 0.510 4.850 4.340 -0.001 0.000 0.295 3 R C -0.592 175.899 176.300 0.319 0.000 0.963 3 R CA -0.651 55.602 56.100 0.255 0.000 0.883 3 R CB 2.215 32.657 30.300 0.237 0.000 1.171 3 R HN 0.311 nan 8.270 nan 0.000 0.450 4 T N 3.909 118.597 114.554 0.223 0.000 2.882 4 T HA 0.320 4.670 4.350 -0.001 0.000 0.287 4 T C -2.260 172.522 174.700 0.136 0.000 0.992 4 T CA -1.917 60.298 62.100 0.192 0.000 1.076 4 T CB 0.898 69.849 68.868 0.139 0.000 0.961 4 T HN 0.349 nan 8.240 nan 0.000 0.490 5 P HA 0.187 nan 4.420 nan 0.000 0.267 5 P C -0.799 176.516 177.300 0.026 0.000 1.205 5 P CA -0.250 62.863 63.100 0.021 0.000 0.765 5 P CB 0.567 32.105 31.700 -0.270 0.000 0.828 6 K N 3.170 123.601 120.400 0.051 0.000 2.144 6 K HA 0.541 4.861 4.320 -0.001 0.000 0.270 6 K C 0.098 176.704 176.600 0.010 0.000 1.005 6 K CA -0.520 55.788 56.287 0.034 0.000 0.932 6 K CB 0.689 33.215 32.500 0.043 0.000 1.021 6 K HN 0.442 nan 8.250 nan 0.000 0.462 7 I N 1.940 122.533 120.570 0.037 0.000 2.533 7 I HA 0.203 4.373 4.170 -0.001 0.000 0.290 7 I C -0.789 175.412 176.117 0.138 0.000 1.056 7 I CA -0.625 60.710 61.300 0.059 0.000 1.057 7 I CB 2.019 40.035 38.000 0.026 0.000 1.240 7 I HN 0.392 nan 8.210 nan 0.000 0.423 8 Q N 4.796 124.744 119.800 0.247 0.000 2.321 8 Q HA 0.594 4.934 4.340 -0.001 0.000 0.270 8 Q C -1.449 174.842 176.000 0.485 0.000 1.032 8 Q CA -0.674 55.344 55.803 0.357 0.000 0.784 8 Q CB 3.694 32.661 28.738 0.383 0.000 1.264 8 Q HN 0.483 nan 8.270 nan 0.000 0.448 9 V N 4.980 125.151 119.914 0.428 0.000 2.448 9 V HA 0.753 4.872 4.120 -0.001 0.000 0.295 9 V C -1.837 174.581 176.094 0.541 0.000 1.025 9 V CA -0.236 62.253 62.300 0.315 0.000 0.859 9 V CB 0.931 32.874 31.823 0.200 0.000 0.988 9 V HN 0.750 nan 8.190 nan 0.000 0.431 10 Y N 2.443 122.859 120.300 0.193 0.000 2.713 10 Y HA 0.794 5.344 4.550 -0.001 0.000 0.335 10 Y C -0.436 175.507 175.900 0.071 0.000 1.222 10 Y CA -0.814 57.464 58.100 0.297 0.000 1.061 10 Y CB 0.756 39.355 38.460 0.232 0.000 1.314 10 Y HN 0.657 nan 8.280 nan 0.000 0.453 11 S N 0.807 116.718 115.700 0.352 0.000 2.654 11 S HA 0.448 4.917 4.470 -0.001 0.000 0.283 11 S C 0.806 175.551 174.600 0.241 0.000 1.180 11 S CA -0.551 57.766 58.200 0.195 0.000 1.021 11 S CB 2.157 65.596 63.200 0.398 0.000 1.018 11 S HN 1.012 nan 8.310 nan 0.000 0.532 12 R N 0.544 121.117 120.500 0.122 0.000 2.075 12 R HA -0.043 4.297 4.340 -0.001 0.000 0.232 12 R C 0.127 176.328 176.300 -0.164 0.000 1.126 12 R CA 1.142 57.211 56.100 -0.053 0.000 0.963 12 R CB -0.175 29.996 30.300 -0.214 0.000 0.858 12 R HN 0.775 nan 8.270 nan 0.000 0.435 13 H N -0.389 118.785 119.070 0.174 0.000 2.616 13 H HA 0.332 4.888 4.556 -0.001 0.000 0.353 13 H C -2.329 173.099 175.328 0.167 0.000 1.170 13 H CA -2.678 53.451 56.048 0.135 0.000 1.212 13 H CB 1.306 31.127 29.762 0.098 0.000 1.653 13 H HN 0.015 nan 8.280 nan 0.000 0.537 14 P HA -0.027 nan 4.420 nan 0.000 0.262 14 P C -0.660 176.770 177.300 0.217 0.000 1.182 14 P CA 0.171 63.399 63.100 0.214 0.000 0.761 14 P CB 0.322 32.109 31.700 0.146 0.000 0.795 15 A N 3.971 126.953 122.820 0.270 0.000 2.444 15 A HA 0.178 4.498 4.320 -0.001 0.000 0.273 15 A C 0.104 177.774 177.584 0.143 0.000 1.136 15 A CA 0.034 52.228 52.037 0.261 0.000 0.799 15 A CB -0.286 19.025 19.000 0.518 0.000 1.081 15 A HN 0.519 nan 8.150 nan 0.000 0.509 16 E N 2.846 123.089 120.200 0.073 0.000 2.191 16 E HA 0.201 4.551 4.350 -0.001 0.000 0.263 16 E C -0.820 175.783 176.600 0.005 0.000 0.881 16 E CA -1.015 55.407 56.400 0.037 0.000 0.757 16 E CB 1.249 30.960 29.700 0.018 0.000 1.147 16 E HN 0.708 nan 8.360 nan 0.000 0.414 17 N N 1.189 119.900 118.700 0.019 0.000 2.441 17 N HA 0.081 4.820 4.740 -0.001 0.000 0.251 17 N C 1.130 176.629 175.510 -0.018 0.000 1.242 17 N CA 1.213 54.267 53.050 0.006 0.000 0.898 17 N CB 1.025 39.531 38.487 0.032 0.000 1.100 17 N HN 0.897 nan 8.380 nan 0.000 0.443 18 G N 0.458 109.236 108.800 -0.036 0.000 2.234 18 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.260 18 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.260 18 G C -0.100 174.762 174.900 -0.062 0.000 0.987 18 G CA 0.297 45.374 45.100 -0.038 0.000 0.625 18 G HN 0.558 nan 8.290 nan 0.000 0.532 19 K N 0.992 121.341 120.400 -0.085 0.000 2.164 19 K HA 0.599 4.919 4.320 -0.001 0.000 0.258 19 K C 0.174 176.686 176.600 -0.147 0.000 0.951 19 K CA -0.484 55.747 56.287 -0.094 0.000 0.844 19 K CB 1.689 34.147 32.500 -0.069 0.000 1.099 19 K HN 0.107 nan 8.250 nan 0.000 0.435 20 S N 2.060 117.687 115.700 -0.121 0.000 2.558 20 S HA 0.029 4.499 4.470 -0.001 0.000 0.288 20 S C 0.083 174.628 174.600 -0.091 0.000 1.318 20 S CA 0.006 58.128 58.200 -0.131 0.000 1.056 20 S CB 0.052 63.207 63.200 -0.075 0.000 0.853 20 S HN 0.585 nan 8.310 nan 0.000 0.505 21 N N -0.086 118.552 118.700 -0.104 0.000 3.378 21 N HA 0.498 5.238 4.740 -0.001 0.000 0.294 21 N C -2.118 173.502 175.510 0.183 0.000 1.544 21 N CA -0.564 52.560 53.050 0.124 0.000 0.872 21 N CB 0.812 39.269 38.487 -0.050 0.000 1.670 21 N HN 0.397 nan 8.380 nan 0.000 0.551 22 F N 0.938 121.029 119.950 0.235 0.000 2.547 22 F HA 0.486 5.013 4.527 -0.001 0.000 0.316 22 F C -0.215 175.561 175.800 -0.038 0.000 1.121 22 F CA -0.687 57.395 58.000 0.138 0.000 0.911 22 F CB 1.575 40.587 39.000 0.020 0.000 1.179 22 F HN 0.230 nan 8.300 nan 0.000 0.443 23 L N 5.432 126.467 121.223 -0.313 0.000 2.265 23 L HA 0.513 4.853 4.340 -0.001 0.000 0.288 23 L C -0.793 175.827 176.870 -0.417 0.000 1.058 23 L CA -0.044 54.285 54.840 -0.851 0.000 0.809 23 L CB 0.099 41.189 42.059 -1.614 0.000 1.179 23 L HN 0.453 nan 8.230 nan 0.000 0.429 24 N N 3.654 122.067 118.700 -0.478 0.000 2.384 24 N HA 0.452 5.192 4.740 -0.001 0.000 0.301 24 N C -1.431 173.831 175.510 -0.414 0.000 1.133 24 N CA -0.389 52.405 53.050 -0.426 0.000 0.853 24 N CB 1.934 39.971 38.487 -0.749 0.000 1.241 24 N HN 0.614 nan 8.380 nan 0.000 0.502 25 c N 2.849 121.383 118.600 -0.109 0.000 2.547 25 c HA 0.356 4.926 4.570 -0.001 0.000 0.327 25 c C -1.060 173.182 174.090 0.253 0.000 1.076 25 c CA -0.775 55.581 56.329 0.045 0.000 1.390 25 c CB -1.329 41.190 42.510 0.015 0.000 1.918 25 c HN 0.662 nan 8.230 nan 0.000 0.438 26 Y N 6.626 127.066 120.300 0.233 0.000 2.383 26 Y HA 0.553 5.103 4.550 -0.000 0.000 0.344 26 Y C 0.024 176.080 175.900 0.259 0.000 0.986 26 Y CA -0.427 57.862 58.100 0.315 0.000 1.175 26 Y CB 1.095 39.814 38.460 0.433 0.000 1.152 26 Y HN 0.657 nan 8.280 nan 0.000 0.511 27 V N 3.679 123.576 119.914 -0.028 0.000 2.459 27 V HA 0.920 5.039 4.120 -0.001 0.000 0.295 27 V C -0.549 175.496 176.094 -0.081 0.000 1.029 27 V CA -0.431 61.817 62.300 -0.088 0.000 0.874 27 V CB 0.952 32.702 31.823 -0.123 0.000 0.985 27 V HN 0.823 nan 8.190 nan 0.000 0.438 28 S N 1.738 117.413 115.700 -0.043 0.000 2.618 28 S HA 0.855 5.325 4.470 -0.001 0.000 0.277 28 S C 0.644 175.360 174.600 0.194 0.000 1.138 28 S CA -0.181 58.029 58.200 0.018 0.000 0.844 28 S CB 1.297 64.315 63.200 -0.304 0.000 1.127 28 S HN 2.609 nan 8.310 nan 0.000 0.474 29 G N 0.470 109.347 108.800 0.127 0.000 2.179 29 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.257 29 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.257 29 G C -0.251 174.755 174.900 0.176 0.000 1.010 29 G CA 0.680 45.847 45.100 0.112 0.000 0.736 29 G HN 1.488 nan 8.290 nan 0.000 0.513 30 F N -1.185 118.824 119.950 0.099 0.000 2.450 30 F HA 0.920 5.446 4.527 -0.001 0.000 0.328 30 F C 0.105 176.096 175.800 0.318 0.000 1.068 30 F CA -2.045 56.013 58.000 0.098 0.000 1.007 30 F CB 1.468 40.338 39.000 -0.216 0.000 1.251 30 F HN 0.200 nan 8.300 nan 0.000 0.492 31 H N 1.007 120.395 119.070 0.531 0.000 3.151 31 H HA 0.309 4.864 4.556 -0.001 0.000 0.333 31 H C -3.096 172.536 175.328 0.507 0.000 1.093 31 H CA -1.593 54.757 56.048 0.503 0.000 1.342 31 H CB 2.909 32.816 29.762 0.242 0.000 1.983 31 H HN 0.494 nan 8.280 nan 0.000 0.503 32 P HA 0.042 nan 4.420 nan 0.000 0.275 32 P C 0.546 178.040 177.300 0.322 0.000 1.270 32 P CA -0.118 63.225 63.100 0.404 0.000 0.791 32 P CB 0.880 32.732 31.700 0.253 0.000 1.089 33 S N -2.412 113.205 115.700 -0.140 0.000 2.527 33 S HA -0.013 4.457 4.470 -0.001 0.000 0.222 33 S C 0.148 174.770 174.600 0.038 0.000 0.985 33 S CA 0.044 58.046 58.200 -0.330 0.000 0.921 33 S CB -1.000 61.493 63.200 -1.178 0.000 0.772 33 S HN 0.382 nan 8.310 nan 0.000 0.529 34 D N 1.658 122.090 120.400 0.053 0.000 2.425 34 D HA 0.564 5.203 4.640 -0.001 0.000 0.247 34 D C -0.448 175.904 176.300 0.088 0.000 1.147 34 D CA 0.225 54.244 54.000 0.031 0.000 0.879 34 D CB 0.690 41.495 40.800 0.007 0.000 1.179 34 D HN 0.371 nan 8.370 nan 0.000 0.456 35 I N 0.329 120.870 120.570 -0.048 0.000 2.753 35 I HA 0.156 4.325 4.170 -0.001 0.000 0.291 35 I C -1.639 174.363 176.117 -0.192 0.000 1.425 35 I CA -0.668 60.527 61.300 -0.175 0.000 1.039 35 I CB 1.802 39.439 38.000 -0.606 0.000 1.349 35 I HN 0.253 nan 8.210 nan 0.000 0.430 36 E N 6.248 126.333 120.200 -0.192 0.000 2.151 36 E HA 0.651 5.001 4.350 -0.001 0.000 0.275 36 E C -1.845 174.569 176.600 -0.310 0.000 0.936 36 E CA -0.631 55.654 56.400 -0.193 0.000 0.777 36 E CB 1.918 31.545 29.700 -0.121 0.000 1.108 36 E HN 0.418 nan 8.360 nan 0.000 0.401 37 V N 4.898 124.535 119.914 -0.462 0.000 2.577 37 V HA 0.371 4.491 4.120 -0.001 0.000 0.303 37 V C -0.703 175.120 176.094 -0.451 0.000 1.042 37 V CA -0.868 61.058 62.300 -0.622 0.000 0.872 37 V CB 1.991 33.044 31.823 -1.282 0.000 0.998 37 V HN 0.730 nan 8.190 nan 0.000 0.423 38 D N 3.687 123.929 120.400 -0.264 0.000 2.527 38 D HA 0.635 5.274 4.640 -0.001 0.000 0.233 38 D C -0.964 175.273 176.300 -0.105 0.000 1.063 38 D CA -0.350 53.568 54.000 -0.137 0.000 0.880 38 D CB 3.054 43.803 40.800 -0.085 0.000 1.457 38 D HN 0.287 nan 8.370 nan 0.000 0.475 39 L N 1.688 122.878 121.223 -0.055 0.000 2.329 39 L HA 0.566 4.906 4.340 -0.001 0.000 0.279 39 L C -0.610 176.263 176.870 0.004 0.000 1.014 39 L CA -0.732 54.087 54.840 -0.034 0.000 0.814 39 L CB 1.503 43.529 42.059 -0.055 0.000 1.257 39 L HN 0.125 nan 8.230 nan 0.000 0.424 40 L N 3.102 124.346 121.223 0.035 0.000 2.401 40 L HA 0.578 4.917 4.340 -0.001 0.000 0.266 40 L C -0.596 176.284 176.870 0.017 0.000 0.991 40 L CA -0.697 54.155 54.840 0.020 0.000 0.818 40 L CB 2.335 44.391 42.059 -0.006 0.000 1.321 40 L HN 0.474 nan 8.230 nan 0.000 0.413 41 K N 2.679 123.043 120.400 -0.060 0.000 2.483 41 K HA 0.309 4.629 4.320 -0.001 0.000 0.256 41 K C -0.417 176.055 176.600 -0.213 0.000 0.961 41 K CA -0.457 55.655 56.287 -0.292 0.000 0.873 41 K CB 0.679 33.112 32.500 -0.111 0.000 1.107 41 K HN 0.690 nan 8.250 nan 0.000 0.432 42 N N 3.248 121.801 118.700 -0.245 0.000 2.721 42 N HA -0.244 4.495 4.740 -0.001 0.000 0.249 42 N C 0.627 176.092 175.510 -0.075 0.000 1.072 42 N CA 1.563 54.533 53.050 -0.132 0.000 0.710 42 N CB -1.212 37.209 38.487 -0.110 0.000 0.993 42 N HN 1.111 nan 8.380 nan 0.000 0.547 43 G N -0.496 108.266 108.800 -0.064 0.000 2.358 43 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.224 43 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.224 43 G C -0.121 174.761 174.900 -0.031 0.000 1.073 43 G CA 0.508 45.586 45.100 -0.037 0.000 0.635 43 G HN 0.653 nan 8.290 nan 0.000 0.509 44 E N 1.373 121.553 120.200 -0.032 0.000 2.360 44 E HA 0.438 4.788 4.350 -0.001 0.000 0.269 44 E C 0.737 177.329 176.600 -0.013 0.000 1.022 44 E CA -0.694 55.694 56.400 -0.019 0.000 0.887 44 E CB 0.331 30.022 29.700 -0.015 0.000 0.990 44 E HN 0.390 nan 8.360 nan 0.000 0.426 45 R N 4.972 125.467 120.500 -0.009 0.000 2.421 45 R HA 0.103 4.442 4.340 -0.001 0.000 0.305 45 R C -0.252 176.050 176.300 0.004 0.000 1.039 45 R CA -0.254 55.842 56.100 -0.006 0.000 1.003 45 R CB 0.245 30.538 30.300 -0.011 0.000 0.959 45 R HN 0.577 nan 8.270 nan 0.000 0.427 46 I N 4.431 125.009 120.570 0.012 0.000 2.556 46 I HA -0.079 4.091 4.170 -0.001 0.000 0.284 46 I C 1.507 177.630 176.117 0.010 0.000 1.114 46 I CA 0.253 61.566 61.300 0.020 0.000 1.418 46 I CB 1.157 39.174 38.000 0.028 0.000 1.394 46 I HN 0.747 nan 8.210 nan 0.000 0.552 47 E N 4.572 124.778 120.200 0.010 0.000 2.008 47 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 47 E C 0.960 177.561 176.600 0.003 0.000 0.986 47 E CA 0.898 57.302 56.400 0.007 0.000 0.807 47 E CB 0.178 29.882 29.700 0.006 0.000 0.766 47 E HN 0.377 nan 8.360 nan 0.000 0.450 48 K N 1.767 122.165 120.400 -0.003 0.000 2.184 48 K HA 0.179 4.499 4.320 -0.001 0.000 0.259 48 K C -1.503 175.079 176.600 -0.031 0.000 1.119 48 K CA -0.054 56.224 56.287 -0.015 0.000 0.991 48 K CB 0.304 32.797 32.500 -0.011 0.000 1.522 48 K HN -0.098 nan 8.250 nan 0.000 0.405 49 V N 3.990 123.884 119.914 -0.033 0.000 2.409 49 V HA 0.285 4.404 4.120 -0.001 0.000 0.291 49 V C -0.153 175.856 176.094 -0.142 0.000 1.020 49 V CA -0.809 61.455 62.300 -0.060 0.000 0.848 49 V CB 1.596 33.442 31.823 0.037 0.000 0.990 49 V HN 0.663 nan 8.190 nan 0.000 0.430 50 E N 2.736 122.682 120.200 -0.423 0.000 2.239 50 E HA 0.707 5.056 4.350 -0.001 0.000 0.261 50 E C -1.122 174.972 176.600 -0.842 0.000 1.016 50 E CA -0.713 55.312 56.400 -0.624 0.000 0.882 50 E CB 2.006 31.266 29.700 -0.733 0.000 1.190 50 E HN 0.966 nan 8.360 nan 0.000 0.415 51 H N -2.596 116.066 119.070 -0.680 0.000 2.977 51 H HA 0.444 4.999 4.556 -0.001 0.000 0.350 51 H C -0.689 174.531 175.328 -0.179 0.000 1.238 51 H CA -1.045 54.631 56.048 -0.620 0.000 1.124 51 H CB 0.677 29.639 29.762 -1.334 0.000 1.866 51 H HN 0.424 nan 8.280 nan 0.000 0.550 52 S N 0.077 115.851 115.700 0.123 0.000 2.617 52 S HA 0.128 4.597 4.470 -0.001 0.000 0.255 52 S C -0.354 174.321 174.600 0.126 0.000 1.318 52 S CA -0.655 57.628 58.200 0.139 0.000 0.978 52 S CB 0.334 63.664 63.200 0.216 0.000 0.961 52 S HN 0.672 nan 8.310 nan 0.000 0.582 53 D N 0.690 121.140 120.400 0.084 0.000 2.210 53 D HA 0.263 4.902 4.640 -0.001 0.000 0.249 53 D C -0.121 176.224 176.300 0.074 0.000 1.078 53 D CA -0.476 53.566 54.000 0.070 0.000 0.875 53 D CB 1.005 41.824 40.800 0.031 0.000 1.175 53 D HN 0.439 nan 8.370 nan 0.000 0.440 54 L N 2.053 123.324 121.223 0.079 0.000 2.584 54 L HA 0.065 4.405 4.340 -0.001 0.000 0.272 54 L C 0.180 177.071 176.870 0.035 0.000 1.195 54 L CA 1.022 55.895 54.840 0.056 0.000 0.920 54 L CB 0.127 42.210 42.059 0.040 0.000 1.173 54 L HN 0.266 nan 8.230 nan 0.000 0.489 55 S N 3.757 119.389 115.700 -0.113 0.000 2.732 55 S HA 0.903 5.373 4.470 -0.001 0.000 0.293 55 S C -1.129 173.244 174.600 -0.378 0.000 1.159 55 S CA -0.478 57.539 58.200 -0.304 0.000 0.847 55 S CB 0.932 63.855 63.200 -0.461 0.000 1.169 55 S HN 0.503 nan 8.310 nan 0.000 0.501 56 F N -0.897 118.806 119.950 -0.412 0.000 2.686 56 F HA 0.803 5.329 4.527 -0.000 0.000 0.311 56 F C -0.210 175.598 175.800 0.014 0.000 1.128 56 F CA -0.978 56.843 58.000 -0.300 0.000 0.946 56 F CB 0.807 39.579 39.000 -0.380 0.000 1.336 56 F HN 0.383 nan 8.300 nan 0.000 0.457 57 S N 0.571 116.431 115.700 0.267 0.000 2.694 57 S HA 0.280 4.750 4.470 -0.001 0.000 0.278 57 S C 0.990 175.563 174.600 -0.045 0.000 1.152 57 S CA -0.808 57.477 58.200 0.141 0.000 1.010 57 S CB 1.164 64.443 63.200 0.133 0.000 1.104 57 S HN 0.660 nan 8.310 nan 0.000 0.547 58 K N 1.491 121.808 120.400 -0.139 0.000 2.074 58 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 58 K C 0.928 177.222 176.600 -0.510 0.000 1.048 58 K CA 1.829 57.938 56.287 -0.298 0.000 0.926 58 K CB -0.768 31.620 32.500 -0.186 0.000 0.713 58 K HN 0.731 nan 8.250 nan 0.000 0.444 59 D N -2.163 118.057 120.400 -0.300 0.000 2.324 59 D HA -0.111 4.529 4.640 -0.001 0.000 0.235 59 D C 0.108 176.357 176.300 -0.084 0.000 1.095 59 D CA -0.021 53.854 54.000 -0.207 0.000 0.871 59 D CB -0.600 40.177 40.800 -0.040 0.000 0.906 59 D HN 0.331 nan 8.370 nan 0.000 0.522 60 W N 0.062 121.345 121.300 -0.027 0.000 2.062 60 W HA -0.295 4.365 4.660 -0.000 0.000 0.257 60 W C 0.424 176.740 176.519 -0.338 0.000 1.024 60 W CA 0.502 57.728 57.345 -0.198 0.000 0.471 60 W CB -2.581 26.708 29.460 -0.285 0.000 2.039 60 W HN 0.191 nan 8.180 nan 0.000 1.321 61 S N 0.384 116.058 115.700 -0.044 0.000 2.593 61 S HA 0.625 5.095 4.470 -0.001 0.000 0.269 61 S C -0.116 174.254 174.600 -0.383 0.000 1.334 61 S CA -0.599 57.509 58.200 -0.154 0.000 1.015 61 S CB 0.971 64.175 63.200 0.008 0.000 0.912 61 S HN 0.066 nan 8.310 nan 0.000 0.541 62 F N 0.850 120.507 119.950 -0.487 0.000 2.380 62 F HA 0.624 5.151 4.527 -0.001 0.000 0.321 62 F C 0.100 175.530 175.800 -0.617 0.000 1.103 62 F CA -0.670 56.903 58.000 -0.711 0.000 1.067 62 F CB 0.864 39.146 39.000 -1.198 0.000 1.265 62 F HN 0.765 nan 8.300 nan 0.000 0.517 63 Y N -0.705 119.579 120.300 -0.027 0.000 2.552 63 Y HA 0.827 5.377 4.550 -0.001 0.000 0.337 63 Y C -2.094 173.995 175.900 0.315 0.000 1.094 63 Y CA -1.944 56.235 58.100 0.131 0.000 1.028 63 Y CB 0.960 39.492 38.460 0.120 0.000 1.321 63 Y HN 0.483 nan 8.280 nan 0.000 0.456 64 L N 2.980 124.548 121.223 0.576 0.000 2.469 64 L HA 0.618 4.957 4.340 -0.001 0.000 0.256 64 L C -1.701 175.558 176.870 0.648 0.000 1.006 64 L CA -0.990 54.172 54.840 0.537 0.000 0.832 64 L CB 2.630 44.968 42.059 0.465 0.000 1.421 64 L HN 0.750 nan 8.230 nan 0.000 0.410 65 L N 1.474 123.036 121.223 0.565 0.000 2.319 65 L HA 0.581 4.920 4.340 -0.001 0.000 0.281 65 L C -1.433 175.701 176.870 0.440 0.000 1.005 65 L CA 0.020 55.196 54.840 0.560 0.000 0.828 65 L CB 0.833 43.141 42.059 0.415 0.000 1.227 65 L HN 0.282 nan 8.230 nan 0.000 0.415 66 Y N 5.078 125.533 120.300 0.259 0.000 2.387 66 Y HA 0.645 5.195 4.550 -0.001 0.000 0.330 66 Y C -0.523 175.470 175.900 0.154 0.000 1.133 66 Y CA -0.249 57.930 58.100 0.130 0.000 1.152 66 Y CB 1.477 39.953 38.460 0.028 0.000 1.215 66 Y HN 0.589 nan 8.280 nan 0.000 0.466 67 Y N -1.450 118.929 120.300 0.132 0.000 2.624 67 Y HA 0.748 5.298 4.550 -0.000 0.000 0.334 67 Y C -0.964 174.995 175.900 0.099 0.000 1.155 67 Y CA -1.182 56.961 58.100 0.071 0.000 1.046 67 Y CB 1.757 40.265 38.460 0.081 0.000 1.316 67 Y HN 0.537 nan 8.280 nan 0.000 0.457 68 T N 0.711 115.402 114.554 0.228 0.000 2.868 68 T HA 0.350 4.700 4.350 -0.001 0.000 0.306 68 T C -1.617 173.010 174.700 -0.122 0.000 1.224 68 T CA -0.698 61.439 62.100 0.062 0.000 1.012 68 T CB 1.658 70.481 68.868 -0.075 0.000 1.221 68 T HN 0.788 nan 8.240 nan 0.000 0.499 69 E N 1.875 121.858 120.200 -0.363 0.000 2.316 69 E HA 0.529 4.878 4.350 -0.001 0.000 0.275 69 E C -0.742 175.746 176.600 -0.186 0.000 1.029 69 E CA -0.117 55.898 56.400 -0.643 0.000 0.871 69 E CB 0.463 29.827 29.700 -0.561 0.000 1.022 69 E HN 0.411 nan 8.360 nan 0.000 0.418 70 F N -0.657 119.040 119.950 -0.421 0.000 2.713 70 F HA 0.521 5.048 4.527 -0.001 0.000 0.311 70 F C -1.342 174.319 175.800 -0.231 0.000 1.141 70 F CA -1.241 56.572 58.000 -0.311 0.000 0.939 70 F CB 1.154 39.862 39.000 -0.486 0.000 1.325 70 F HN 0.090 nan 8.300 nan 0.000 0.453 71 T N 3.498 117.797 114.554 -0.425 0.000 2.864 71 T HA 0.522 4.872 4.350 -0.001 0.000 0.310 71 T C -2.854 171.575 174.700 -0.452 0.000 1.040 71 T CA -1.121 60.712 62.100 -0.445 0.000 0.977 71 T CB 1.334 70.092 68.868 -0.184 0.000 0.976 71 T HN 0.367 nan 8.240 nan 0.000 0.459 72 P HA 0.386 nan 4.420 nan 0.000 0.269 72 P C -0.324 176.993 177.300 0.027 0.000 1.215 72 P CA -0.176 62.796 63.100 -0.213 0.000 0.780 72 P CB 0.608 32.265 31.700 -0.071 0.000 0.898 73 T N 0.190 114.858 114.554 0.189 0.000 2.906 73 T HA 0.142 4.492 4.350 -0.001 0.000 0.295 73 T C 0.904 175.714 174.700 0.183 0.000 1.075 73 T CA -0.453 61.735 62.100 0.147 0.000 1.005 73 T CB 1.754 70.702 68.868 0.133 0.000 1.136 73 T HN 0.475 nan 8.240 nan 0.000 0.498 74 E N 1.266 121.535 120.200 0.115 0.000 2.152 74 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 74 E C 1.793 178.448 176.600 0.091 0.000 0.983 74 E CA 1.075 57.531 56.400 0.093 0.000 0.818 74 E CB 0.125 29.858 29.700 0.054 0.000 0.758 74 E HN 0.531 nan 8.360 nan 0.000 0.467 75 K N 0.497 120.948 120.400 0.085 0.000 2.044 75 K HA -0.051 4.269 4.320 -0.001 0.000 0.204 75 K C 0.147 176.787 176.600 0.066 0.000 1.049 75 K CA 0.816 57.141 56.287 0.063 0.000 0.945 75 K CB 0.099 32.627 32.500 0.046 0.000 0.724 75 K HN 0.047 nan 8.250 nan 0.000 0.440 76 D N 1.988 122.446 120.400 0.097 0.000 2.372 76 D HA 0.038 4.678 4.640 -0.001 0.000 0.243 76 D C -0.612 175.704 176.300 0.026 0.000 1.121 76 D CA 0.456 54.471 54.000 0.025 0.000 0.898 76 D CB 1.255 42.068 40.800 0.023 0.000 1.202 76 D HN 0.231 nan 8.370 nan 0.000 0.428 77 E N 0.841 120.950 120.200 -0.152 0.000 2.171 77 E HA 0.355 4.705 4.350 -0.001 0.000 0.271 77 E C -0.988 175.426 176.600 -0.311 0.000 0.916 77 E CA -0.607 55.752 56.400 -0.069 0.000 0.774 77 E CB 1.389 31.070 29.700 -0.033 0.000 1.128 77 E HN 0.323 nan 8.360 nan 0.000 0.403 78 Y N 0.665 121.115 120.300 0.250 0.000 2.524 78 Y HA 0.721 5.271 4.550 -0.001 0.000 0.344 78 Y C -0.026 175.957 175.900 0.138 0.000 1.012 78 Y CA -0.765 57.409 58.100 0.124 0.000 1.068 78 Y CB 2.304 40.745 38.460 -0.032 0.000 1.249 78 Y HN 0.591 nan 8.280 nan 0.000 0.468 79 A N 0.631 123.567 122.820 0.194 0.000 2.606 79 A HA 0.631 4.950 4.320 -0.001 0.000 0.293 79 A C -1.859 175.762 177.584 0.062 0.000 1.082 79 A CA -0.729 51.386 52.037 0.130 0.000 0.685 79 A CB 1.056 20.101 19.000 0.075 0.000 1.284 79 A HN 0.829 nan 8.150 nan 0.000 0.408 80 c N 1.238 119.862 118.600 0.041 0.000 2.303 80 c HA 0.815 5.384 4.570 -0.001 0.000 0.326 80 c C 0.180 174.249 174.090 -0.036 0.000 1.285 80 c CA -0.432 55.886 56.329 -0.017 0.000 1.675 80 c CB 0.144 42.642 42.510 -0.019 0.000 2.289 80 c HN 0.863 nan 8.230 nan 0.000 0.512 81 R N 4.801 125.258 120.500 -0.070 0.000 2.343 81 R HA 0.756 5.095 4.340 -0.001 0.000 0.320 81 R C -1.605 174.620 176.300 -0.125 0.000 0.956 81 R CA -0.323 55.733 56.100 -0.074 0.000 0.836 81 R CB 1.278 31.543 30.300 -0.058 0.000 1.151 81 R HN 0.658 nan 8.270 nan 0.000 0.450 82 V N 3.857 123.699 119.914 -0.119 0.000 2.680 82 V HA 0.457 4.577 4.120 -0.001 0.000 0.309 82 V C -0.532 175.491 176.094 -0.117 0.000 1.052 82 V CA -0.933 61.268 62.300 -0.165 0.000 0.908 82 V CB 2.037 33.751 31.823 -0.182 0.000 1.001 82 V HN 0.849 nan 8.190 nan 0.000 0.431 83 N N 1.232 119.858 118.700 -0.123 0.000 2.229 83 N HA 0.656 5.396 4.740 -0.001 0.000 0.298 83 N C -1.375 174.128 175.510 -0.012 0.000 1.114 83 N CA -0.619 52.395 53.050 -0.060 0.000 0.776 83 N CB 1.745 40.197 38.487 -0.058 0.000 1.501 83 N HN 0.929 nan 8.380 nan 0.000 0.474 84 H N 0.381 119.388 119.070 -0.104 0.000 3.024 84 H HA 0.095 4.651 4.556 -0.001 0.000 0.324 84 H C 0.462 175.770 175.328 -0.034 0.000 1.347 84 H CA -0.606 55.389 56.048 -0.087 0.000 1.182 84 H CB 1.028 30.726 29.762 -0.108 0.000 1.889 84 H HN 0.339 nan 8.280 nan 0.000 0.528 85 V N 0.392 120.069 119.914 -0.395 0.000 2.568 85 V HA -0.199 3.920 4.120 -0.001 0.000 0.253 85 V C 1.968 177.999 176.094 -0.105 0.000 1.072 85 V CA 2.271 64.439 62.300 -0.221 0.000 1.084 85 V CB -1.654 30.032 31.823 -0.227 0.000 0.676 85 V HN 0.802 nan 8.190 nan 0.000 0.469 86 T N -1.621 112.901 114.554 -0.054 0.000 3.160 86 T HA 0.276 4.625 4.350 -0.001 0.000 0.257 86 T C 0.407 175.144 174.700 0.061 0.000 1.147 86 T CA 0.350 62.488 62.100 0.063 0.000 1.064 86 T CB -0.634 68.350 68.868 0.193 0.000 0.949 86 T HN 0.463 nan 8.240 nan 0.000 0.526 87 L N 1.866 123.115 121.223 0.045 0.000 2.343 87 L HA 0.400 4.740 4.340 -0.001 0.000 0.278 87 L C 1.368 178.244 176.870 0.009 0.000 0.996 87 L CA -0.800 54.059 54.840 0.032 0.000 0.831 87 L CB 1.990 44.068 42.059 0.032 0.000 1.232 87 L HN 0.073 nan 8.230 nan 0.000 0.413 88 S N 1.457 117.161 115.700 0.007 0.000 2.383 88 S HA -0.068 4.401 4.470 -0.001 0.000 0.229 88 S C 0.671 175.269 174.600 -0.004 0.000 1.030 88 S CA 0.709 58.909 58.200 -0.000 0.000 1.002 88 S CB -0.105 63.096 63.200 0.003 0.000 0.829 88 S HN 0.635 nan 8.310 nan 0.000 0.467 89 Q N 1.185 120.983 119.800 -0.003 0.000 2.394 89 Q HA 0.502 4.841 4.340 -0.001 0.000 0.273 89 Q C -3.119 172.875 176.000 -0.010 0.000 1.089 89 Q CA -2.739 53.059 55.803 -0.007 0.000 0.812 89 Q CB 1.113 29.849 28.738 -0.004 0.000 1.353 89 Q HN 0.114 nan 8.270 nan 0.000 0.438 90 P HA -0.036 nan 4.420 nan 0.000 0.260 90 P C -0.311 176.975 177.300 -0.023 0.000 1.185 90 P CA 0.072 63.156 63.100 -0.028 0.000 0.763 90 P CB 0.321 32.000 31.700 -0.034 0.000 0.776 91 K N 4.745 125.129 120.400 -0.028 0.000 2.316 91 K HA 0.298 4.617 4.320 -0.001 0.000 0.289 91 K C -0.408 176.180 176.600 -0.020 0.000 1.070 91 K CA -0.105 56.171 56.287 -0.018 0.000 0.928 91 K CB -0.365 32.124 32.500 -0.017 0.000 1.039 91 K HN 0.356 nan 8.250 nan 0.000 0.480 92 I N 5.090 125.656 120.570 -0.006 0.000 2.354 92 I HA 0.284 4.454 4.170 -0.001 0.000 0.292 92 I C -0.727 175.403 176.117 0.022 0.000 0.989 92 I CA -1.265 60.036 61.300 0.002 0.000 1.188 92 I CB 1.741 39.744 38.000 0.004 0.000 1.342 92 I HN 0.218 nan 8.210 nan 0.000 0.457 93 V N 6.636 126.572 119.914 0.037 0.000 2.444 93 V HA 0.321 4.441 4.120 -0.001 0.000 0.294 93 V C -0.017 176.136 176.094 0.099 0.000 1.022 93 V CA -0.938 61.402 62.300 0.066 0.000 0.850 93 V CB 1.721 33.590 31.823 0.076 0.000 0.992 93 V HN 0.655 nan 8.190 nan 0.000 0.426 94 K N 3.107 123.571 120.400 0.108 0.000 2.144 94 K HA 0.277 4.597 4.320 -0.001 0.000 0.270 94 K C -0.634 176.101 176.600 0.225 0.000 1.005 94 K CA -0.461 55.917 56.287 0.151 0.000 0.932 94 K CB 1.326 33.889 32.500 0.105 0.000 1.021 94 K HN 0.670 nan 8.250 nan 0.000 0.462 95 W N 3.559 124.919 121.300 0.099 0.000 2.238 95 W HA 0.078 4.738 4.660 -0.001 0.000 0.321 95 W C -0.534 176.061 176.519 0.127 0.000 1.293 95 W CA 0.023 57.443 57.345 0.124 0.000 1.204 95 W CB 0.548 30.097 29.460 0.147 0.000 1.167 95 W HN 0.452 nan 8.180 nan 0.000 0.553 96 D N 5.199 125.380 120.400 -0.367 0.000 2.502 96 D HA 0.188 4.827 4.640 -0.001 0.000 0.249 96 D C 1.050 176.885 176.300 -0.774 0.000 1.092 96 D CA -0.616 53.109 54.000 -0.458 0.000 0.839 96 D CB 1.457 42.162 40.800 -0.159 0.000 1.264 96 D HN 0.664 nan 8.370 nan 0.000 0.511 97 R N 1.991 121.967 120.500 -0.872 0.000 2.307 97 R HA 0.076 4.416 4.340 -0.001 0.000 0.199 97 R C -0.359 175.852 176.300 -0.148 0.000 1.000 97 R CA 0.457 56.233 56.100 -0.540 0.000 1.023 97 R CB 0.213 30.247 30.300 -0.443 0.000 0.908 97 R HN 0.142 nan 8.270 nan 0.000 0.473 98 D N 0.493 120.808 120.400 -0.142 0.000 2.342 98 D HA 0.216 4.855 4.640 -0.001 0.000 0.221 98 D C 0.276 176.566 176.300 -0.017 0.000 1.101 98 D CA 0.408 54.377 54.000 -0.050 0.000 0.837 98 D CB 0.373 41.142 40.800 -0.052 0.000 0.938 98 D HN 0.277 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.601 119.600 0.002 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.327 55.300 0.045 0.000 0.988 99 M CB 0.000 32.621 32.600 0.035 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411