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 1tvb_1_B 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 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.300 55.300 0.000 0.000 0.988 0 M CB 0.000 32.609 32.600 0.014 0.000 1.302 1 I N 3.306 123.869 120.570 -0.012 0.000 2.775 1 I HA 0.004 4.174 4.170 0.000 0.000 0.290 1 I C -0.214 175.943 176.117 0.067 0.000 1.203 1 I CA 0.863 62.158 61.300 -0.008 0.000 1.433 1 I CB 0.352 38.291 38.000 -0.101 0.000 1.354 1 I HN 0.539 nan 8.210 nan 0.000 0.579 2 Q N 6.681 126.541 119.800 0.101 0.000 2.331 2 Q HA 0.598 4.938 4.340 0.000 0.000 0.272 2 Q C -1.208 174.910 176.000 0.197 0.000 1.062 2 Q CA -0.962 54.958 55.803 0.194 0.000 0.806 2 Q CB 2.876 31.711 28.738 0.161 0.000 1.312 2 Q HN 0.539 nan 8.270 nan 0.000 0.431 3 R N 0.744 121.414 120.500 0.282 0.000 2.628 3 R HA 0.507 4.847 4.340 0.000 0.000 0.288 3 R C -0.930 175.486 176.300 0.194 0.000 0.980 3 R CA -0.694 55.531 56.100 0.209 0.000 0.891 3 R CB 2.218 32.636 30.300 0.196 0.000 1.188 3 R HN 0.457 nan 8.270 nan 0.000 0.450 4 T N 4.635 119.260 114.554 0.118 0.000 2.869 4 T HA 0.224 4.575 4.350 0.000 0.000 0.295 4 T C -2.163 172.538 174.700 0.002 0.000 0.987 4 T CA -1.209 60.919 62.100 0.047 0.000 1.109 4 T CB 0.931 69.835 68.868 0.059 0.000 0.932 4 T HN 0.328 nan 8.240 nan 0.000 0.518 5 P HA 0.259 nan 4.420 nan 0.000 0.271 5 P C -0.775 176.521 177.300 -0.007 0.000 1.216 5 P CA -0.569 62.492 63.100 -0.064 0.000 0.771 5 P CB 0.635 32.139 31.700 -0.326 0.000 0.864 6 K N 3.282 123.708 120.400 0.043 0.000 2.234 6 K HA 0.469 4.789 4.320 0.000 0.000 0.277 6 K C -0.090 176.537 176.600 0.045 0.000 1.038 6 K CA -0.283 56.032 56.287 0.046 0.000 0.888 6 K CB 0.193 32.733 32.500 0.066 0.000 1.091 6 K HN 0.410 nan 8.250 nan 0.000 0.467 7 I N 3.070 123.671 120.570 0.052 0.000 2.404 7 I HA 0.294 4.465 4.170 0.000 0.000 0.293 7 I C -0.279 175.920 176.117 0.138 0.000 0.992 7 I CA -0.667 60.675 61.300 0.069 0.000 1.149 7 I CB 1.616 39.635 38.000 0.032 0.000 1.315 7 I HN 0.314 nan 8.210 nan 0.000 0.446 8 Q N 5.469 125.408 119.800 0.232 0.000 2.323 8 Q HA 0.614 4.954 4.340 0.000 0.000 0.271 8 Q C -1.455 174.814 176.000 0.450 0.000 1.048 8 Q CA -0.822 55.168 55.803 0.311 0.000 0.792 8 Q CB 3.438 32.355 28.738 0.300 0.000 1.280 8 Q HN 0.399 nan 8.270 nan 0.000 0.441 9 V N 3.415 123.576 119.914 0.412 0.000 2.448 9 V HA 0.657 4.778 4.120 0.000 0.000 0.295 9 V C -1.035 175.364 176.094 0.509 0.000 1.025 9 V CA -0.735 61.769 62.300 0.339 0.000 0.859 9 V CB 0.312 32.279 31.823 0.240 0.000 0.988 9 V HN 0.763 nan 8.190 nan 0.000 0.431 10 Y N 1.544 121.925 120.300 0.134 0.000 2.702 10 Y HA 0.760 5.310 4.550 0.000 0.000 0.336 10 Y C -0.354 175.562 175.900 0.027 0.000 1.203 10 Y CA -1.282 56.960 58.100 0.237 0.000 1.072 10 Y CB 0.886 39.463 38.460 0.195 0.000 1.327 10 Y HN 0.570 nan 8.280 nan 0.000 0.456 11 S N 0.906 116.780 115.700 0.289 0.000 2.608 11 S HA 0.456 4.927 4.470 0.000 0.000 0.291 11 S C 0.787 175.490 174.600 0.172 0.000 1.146 11 S CA -0.495 57.778 58.200 0.121 0.000 1.043 11 S CB 2.196 65.606 63.200 0.350 0.000 1.037 11 S HN 1.038 nan 8.310 nan 0.000 0.520 12 R N 0.598 121.126 120.500 0.048 0.000 2.081 12 R HA -0.053 4.287 4.340 0.000 0.000 0.235 12 R C 0.106 176.274 176.300 -0.220 0.000 1.131 12 R CA 1.225 57.252 56.100 -0.123 0.000 0.960 12 R CB -0.163 29.960 30.300 -0.295 0.000 0.856 12 R HN 0.776 nan 8.270 nan 0.000 0.436 13 H N -0.584 118.593 119.070 0.179 0.000 2.710 13 H HA 0.353 4.909 4.556 0.001 0.000 0.361 13 H C -2.334 173.099 175.328 0.175 0.000 1.175 13 H CA -2.877 53.257 56.048 0.145 0.000 1.206 13 H CB 1.204 31.035 29.762 0.114 0.000 1.750 13 H HN 0.017 nan 8.280 nan 0.000 0.553 14 P HA 0.031 nan 4.420 nan 0.000 0.262 14 P C -0.572 176.862 177.300 0.223 0.000 1.182 14 P CA 0.095 63.327 63.100 0.220 0.000 0.761 14 P CB 0.285 32.075 31.700 0.149 0.000 0.795 15 A N 3.233 126.214 122.820 0.267 0.000 2.425 15 A HA 0.312 4.632 4.320 0.000 0.000 0.249 15 A C 0.195 177.865 177.584 0.143 0.000 1.084 15 A CA 0.058 52.252 52.037 0.262 0.000 0.781 15 A CB -0.058 19.233 19.000 0.485 0.000 1.019 15 A HN 0.598 nan 8.150 nan 0.000 0.490 16 E N 2.364 122.613 120.200 0.081 0.000 2.274 16 E HA 0.174 4.524 4.350 0.000 0.000 0.269 16 E C -1.075 175.533 176.600 0.014 0.000 0.891 16 E CA -0.469 55.957 56.400 0.043 0.000 0.784 16 E CB 0.834 30.549 29.700 0.025 0.000 1.225 16 E HN 0.833 nan 8.360 nan 0.000 0.412 17 N N 2.241 120.956 118.700 0.025 0.000 2.411 17 N HA 0.146 4.886 4.740 0.000 0.000 0.261 17 N C 0.723 176.226 175.510 -0.012 0.000 1.248 17 N CA 1.356 54.415 53.050 0.015 0.000 0.885 17 N CB 0.555 39.060 38.487 0.031 0.000 1.062 17 N HN 0.826 nan 8.380 nan 0.000 0.471 18 G N 1.529 110.307 108.800 -0.037 0.000 2.176 18 G HA2 -0.287 3.673 3.960 0.000 0.000 0.232 18 G HA3 -0.287 3.673 3.960 0.000 0.000 0.232 18 G C 0.075 174.940 174.900 -0.059 0.000 0.986 18 G CA -0.090 44.986 45.100 -0.040 0.000 0.643 18 G HN 0.568 nan 8.290 nan 0.000 0.522 19 K N 1.553 121.905 120.400 -0.079 0.000 2.274 19 K HA 0.612 4.932 4.320 0.000 0.000 0.262 19 K C 0.904 177.425 176.600 -0.131 0.000 0.961 19 K CA 0.103 56.343 56.287 -0.079 0.000 0.833 19 K CB 1.047 33.517 32.500 -0.051 0.000 1.102 19 K HN 0.395 nan 8.250 nan 0.000 0.436 20 S N 3.192 118.823 115.700 -0.114 0.000 2.579 20 S HA 0.269 4.739 4.470 0.000 0.000 0.275 20 S C 0.050 174.593 174.600 -0.096 0.000 1.345 20 S CA -0.437 57.671 58.200 -0.155 0.000 1.031 20 S CB 0.738 63.869 63.200 -0.116 0.000 0.892 20 S HN 0.770 nan 8.310 nan 0.000 0.529 21 N N -0.526 118.097 118.700 -0.129 0.000 3.308 21 N HA 0.500 5.240 4.740 0.000 0.000 0.276 21 N C -2.245 173.337 175.510 0.120 0.000 1.533 21 N CA -0.701 52.406 53.050 0.096 0.000 0.878 21 N CB 0.954 39.423 38.487 -0.029 0.000 1.566 21 N HN 0.588 nan 8.380 nan 0.000 0.546 22 F N 0.740 120.832 119.950 0.236 0.000 2.540 22 F HA 0.534 5.061 4.527 0.000 0.000 0.317 22 F C -0.128 175.622 175.800 -0.083 0.000 1.104 22 F CA -0.754 57.327 58.000 0.135 0.000 0.913 22 F CB 1.616 40.621 39.000 0.008 0.000 1.170 22 F HN 0.239 nan 8.300 nan 0.000 0.450 23 L N 4.743 125.731 121.223 -0.391 0.000 2.272 23 L HA 0.531 4.872 4.340 0.000 0.000 0.289 23 L C -0.968 175.618 176.870 -0.474 0.000 1.032 23 L CA -0.240 54.029 54.840 -0.952 0.000 0.810 23 L CB 0.363 41.391 42.059 -1.718 0.000 1.205 23 L HN 0.439 nan 8.230 nan 0.000 0.422 24 N N 3.745 122.114 118.700 -0.552 0.000 2.362 24 N HA 0.400 5.140 4.740 0.000 0.000 0.298 24 N C -1.370 173.914 175.510 -0.376 0.000 1.048 24 N CA -0.317 52.446 53.050 -0.479 0.000 0.858 24 N CB 1.876 39.761 38.487 -1.004 0.000 1.218 24 N HN 0.629 nan 8.380 nan 0.000 0.488 25 c N 3.637 122.210 118.600 -0.045 0.000 2.322 25 c HA 0.461 5.031 4.570 0.000 0.000 0.324 25 c C -0.995 173.290 174.090 0.325 0.000 1.249 25 c CA -0.720 55.675 56.329 0.111 0.000 1.453 25 c CB -1.208 41.343 42.510 0.070 0.000 2.145 25 c HN 0.664 nan 8.230 nan 0.000 0.466 26 Y N 6.331 126.797 120.300 0.277 0.000 2.331 26 Y HA 0.617 5.167 4.550 0.001 0.000 0.338 26 Y C -0.230 175.835 175.900 0.275 0.000 0.992 26 Y CA -0.702 57.596 58.100 0.330 0.000 1.121 26 Y CB 1.486 40.191 38.460 0.408 0.000 1.184 26 Y HN 0.662 nan 8.280 nan 0.000 0.469 27 V N 3.565 123.415 119.914 -0.106 0.000 2.448 27 V HA 0.895 5.015 4.120 0.000 0.000 0.295 27 V C -0.579 175.471 176.094 -0.074 0.000 1.025 27 V CA -0.374 61.872 62.300 -0.089 0.000 0.859 27 V CB 0.777 32.533 31.823 -0.112 0.000 0.988 27 V HN 0.837 nan 8.190 nan 0.000 0.431 28 S N 2.221 117.915 115.700 -0.011 0.000 2.627 28 S HA 0.898 5.368 4.470 0.000 0.000 0.283 28 S C 0.660 175.391 174.600 0.217 0.000 1.127 28 S CA -0.007 58.233 58.200 0.066 0.000 0.863 28 S CB 1.503 64.614 63.200 -0.148 0.000 1.121 28 S HN 2.668 nan 8.310 nan 0.000 0.479 29 G N 0.354 109.247 108.800 0.156 0.000 2.143 29 G HA2 -0.175 3.785 3.960 0.000 0.000 0.249 29 G HA3 -0.175 3.785 3.960 0.000 0.000 0.249 29 G C -0.238 174.767 174.900 0.176 0.000 0.981 29 G CA 0.385 45.562 45.100 0.128 0.000 0.665 29 G HN 1.594 nan 8.290 nan 0.000 0.528 30 F N -0.403 119.595 119.950 0.080 0.000 2.440 30 F HA 0.917 5.443 4.527 -0.001 0.000 0.328 30 F C 0.095 176.062 175.800 0.277 0.000 1.070 30 F CA -1.862 56.160 58.000 0.036 0.000 1.011 30 F CB 1.357 40.207 39.000 -0.249 0.000 1.226 30 F HN 0.169 nan 8.300 nan 0.000 0.491 31 H N 1.312 120.637 119.070 0.425 0.000 3.129 31 H HA 0.316 4.873 4.556 0.003 0.000 0.342 31 H C -3.004 172.624 175.328 0.500 0.000 1.092 31 H CA -1.434 54.880 56.048 0.445 0.000 1.310 31 H CB 3.053 32.938 29.762 0.205 0.000 1.932 31 H HN 0.478 nan 8.280 nan 0.000 0.507 32 P HA 0.056 nan 4.420 nan 0.000 0.297 32 P C 0.654 178.080 177.300 0.210 0.000 1.303 32 P CA -0.147 63.087 63.100 0.223 0.000 0.753 32 P CB 0.868 32.657 31.700 0.148 0.000 1.281 33 S N -2.720 112.847 115.700 -0.221 0.000 2.489 33 S HA -0.008 4.462 4.470 0.000 0.000 0.228 33 S C 0.484 175.086 174.600 0.004 0.000 0.995 33 S CA 0.237 58.166 58.200 -0.450 0.000 0.934 33 S CB -0.905 61.540 63.200 -1.259 0.000 0.771 33 S HN 0.282 nan 8.310 nan 0.000 0.522 34 D N 1.679 122.074 120.400 -0.010 0.000 2.401 34 D HA 0.496 5.136 4.640 0.000 0.000 0.254 34 D C -0.553 175.764 176.300 0.028 0.000 1.192 34 D CA 0.485 54.471 54.000 -0.023 0.000 0.885 34 D CB 0.644 41.403 40.800 -0.068 0.000 1.147 34 D HN 0.428 nan 8.370 nan 0.000 0.478 35 I N 1.200 121.762 120.570 -0.014 0.000 2.787 35 I HA 0.177 4.347 4.170 0.000 0.000 0.294 35 I C -1.308 174.733 176.117 -0.128 0.000 1.365 35 I CA -0.627 60.626 61.300 -0.077 0.000 1.029 35 I CB 1.775 39.595 38.000 -0.299 0.000 1.313 35 I HN 0.118 nan 8.210 nan 0.000 0.431 36 E N 5.743 125.848 120.200 -0.159 0.000 2.176 36 E HA 0.619 4.969 4.350 0.000 0.000 0.267 36 E C -1.519 174.909 176.600 -0.288 0.000 0.893 36 E CA -0.695 55.596 56.400 -0.182 0.000 0.761 36 E CB 2.668 32.293 29.700 -0.125 0.000 1.133 36 E HN 0.264 nan 8.360 nan 0.000 0.409 37 V N 3.615 123.259 119.914 -0.450 0.000 2.577 37 V HA 0.334 4.454 4.120 0.000 0.000 0.303 37 V C -0.772 175.010 176.094 -0.521 0.000 1.042 37 V CA -0.851 61.067 62.300 -0.637 0.000 0.872 37 V CB 1.958 33.025 31.823 -1.259 0.000 0.998 37 V HN 0.686 nan 8.190 nan 0.000 0.423 38 D N 3.821 124.043 120.400 -0.296 0.000 2.619 38 D HA 0.572 5.212 4.640 0.000 0.000 0.241 38 D C -0.769 175.460 176.300 -0.119 0.000 1.087 38 D CA -0.367 53.530 54.000 -0.172 0.000 0.851 38 D CB 3.047 43.785 40.800 -0.103 0.000 1.474 38 D HN 0.302 nan 8.370 nan 0.000 0.478 39 L N 1.812 122.996 121.223 -0.065 0.000 2.334 39 L HA 0.457 4.797 4.340 0.000 0.000 0.277 39 L C -0.210 176.657 176.870 -0.005 0.000 1.075 39 L CA -0.579 54.239 54.840 -0.037 0.000 0.804 39 L CB 0.937 42.970 42.059 -0.044 0.000 1.174 39 L HN 0.126 nan 8.230 nan 0.000 0.438 40 L N 3.598 124.835 121.223 0.023 0.000 2.346 40 L HA 0.561 4.901 4.340 0.000 0.000 0.274 40 L C -0.390 176.501 176.870 0.035 0.000 1.007 40 L CA -0.684 54.168 54.840 0.020 0.000 0.818 40 L CB 1.963 44.023 42.059 0.002 0.000 1.284 40 L HN 0.513 nan 8.230 nan 0.000 0.424 41 K N 3.168 123.549 120.400 -0.032 0.000 2.450 41 K HA 0.292 4.612 4.320 0.000 0.000 0.257 41 K C -0.423 176.071 176.600 -0.177 0.000 0.953 41 K CA -0.504 55.655 56.287 -0.214 0.000 0.844 41 K CB 0.836 33.277 32.500 -0.098 0.000 1.103 41 K HN 0.648 nan 8.250 nan 0.000 0.429 42 N N 3.230 121.796 118.700 -0.222 0.000 2.716 42 N HA -0.224 4.517 4.740 0.000 0.000 0.250 42 N C 0.536 176.006 175.510 -0.067 0.000 1.033 42 N CA 1.556 54.532 53.050 -0.122 0.000 0.727 42 N CB -1.248 37.177 38.487 -0.104 0.000 0.950 42 N HN 1.126 nan 8.380 nan 0.000 0.541 43 G N -1.179 107.588 108.800 -0.054 0.000 2.179 43 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 43 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 43 G C -0.163 174.721 174.900 -0.026 0.000 0.977 43 G CA 0.769 45.851 45.100 -0.030 0.000 0.641 43 G HN 0.586 nan 8.290 nan 0.000 0.533 44 E N -0.091 120.091 120.200 -0.031 0.000 2.202 44 E HA 0.452 4.802 4.350 0.000 0.000 0.272 44 E C 0.380 176.972 176.600 -0.014 0.000 0.951 44 E CA -1.030 55.357 56.400 -0.021 0.000 0.813 44 E CB 1.463 31.152 29.700 -0.019 0.000 1.151 44 E HN 0.278 nan 8.360 nan 0.000 0.398 45 R N 2.821 123.314 120.500 -0.012 0.000 2.484 45 R HA 0.079 4.419 4.340 0.000 0.000 0.293 45 R C -0.338 175.963 176.300 0.001 0.000 1.023 45 R CA -0.030 56.064 56.100 -0.010 0.000 1.037 45 R CB 0.156 30.448 30.300 -0.015 0.000 0.951 45 R HN 0.478 nan 8.270 nan 0.000 0.418 46 I N 4.823 125.399 120.570 0.009 0.000 2.496 46 I HA -0.027 4.143 4.170 0.000 0.000 0.285 46 I C 1.271 177.394 176.117 0.010 0.000 1.080 46 I CA 0.190 61.502 61.300 0.019 0.000 1.404 46 I CB 1.395 39.413 38.000 0.030 0.000 1.403 46 I HN 0.719 nan 8.210 nan 0.000 0.539 47 E N 5.067 125.273 120.200 0.010 0.000 2.170 47 E HA -0.073 4.277 4.350 0.000 0.000 0.191 47 E C 0.590 177.192 176.600 0.003 0.000 0.981 47 E CA 0.621 57.025 56.400 0.007 0.000 0.830 47 E CB 0.168 29.872 29.700 0.006 0.000 0.775 47 E HN 0.508 nan 8.360 nan 0.000 0.470 48 K N 1.375 121.773 120.400 -0.003 0.000 2.911 48 K HA 0.180 4.500 4.320 0.000 0.000 0.239 48 K C -0.103 176.473 176.600 -0.040 0.000 1.090 48 K CA 0.008 56.286 56.287 -0.016 0.000 1.225 48 K CB 0.143 32.634 32.500 -0.014 0.000 1.087 48 K HN -0.113 nan 8.250 nan 0.000 0.464 49 V N 1.537 121.434 119.914 -0.029 0.000 2.407 49 V HA 0.177 4.297 4.120 0.000 0.000 0.278 49 V C 0.253 176.275 176.094 -0.120 0.000 1.037 49 V CA -0.579 61.689 62.300 -0.053 0.000 0.900 49 V CB 1.227 33.074 31.823 0.040 0.000 0.983 49 V HN 0.335 nan 8.190 nan 0.000 0.459 50 E N 2.786 122.754 120.200 -0.387 0.000 2.232 50 E HA 0.675 5.025 4.350 0.000 0.000 0.265 50 E C -1.070 175.167 176.600 -0.605 0.000 1.001 50 E CA -0.705 55.364 56.400 -0.552 0.000 0.870 50 E CB 1.815 31.072 29.700 -0.737 0.000 1.175 50 E HN 0.972 nan 8.360 nan 0.000 0.407 51 H N -2.354 116.442 119.070 -0.457 0.000 2.980 51 H HA 0.490 5.046 4.556 0.001 0.000 0.367 51 H C -0.794 174.471 175.328 -0.105 0.000 1.206 51 H CA -1.126 54.655 56.048 -0.445 0.000 1.126 51 H CB 0.890 30.011 29.762 -1.068 0.000 1.838 51 H HN 0.414 nan 8.280 nan 0.000 0.552 52 S N 0.510 116.271 115.700 0.101 0.000 2.608 52 S HA 0.144 4.614 4.470 0.000 0.000 0.261 52 S C -0.320 174.341 174.600 0.102 0.000 1.314 52 S CA -0.812 57.455 58.200 0.112 0.000 0.992 52 S CB 0.485 63.797 63.200 0.187 0.000 0.935 52 S HN 0.671 nan 8.310 nan 0.000 0.564 53 D N 0.834 121.271 120.400 0.060 0.000 2.350 53 D HA 0.211 4.851 4.640 0.000 0.000 0.249 53 D C 0.017 176.343 176.300 0.042 0.000 1.119 53 D CA -0.377 53.654 54.000 0.053 0.000 0.886 53 D CB 0.671 41.483 40.800 0.020 0.000 1.195 53 D HN 0.477 nan 8.370 nan 0.000 0.437 54 L N 2.122 123.374 121.223 0.049 0.000 2.584 54 L HA 0.064 4.405 4.340 0.000 0.000 0.272 54 L C 0.190 177.047 176.870 -0.022 0.000 1.195 54 L CA 1.038 55.888 54.840 0.016 0.000 0.920 54 L CB 0.099 42.164 42.059 0.010 0.000 1.173 54 L HN 0.263 nan 8.230 nan 0.000 0.489 55 S N 3.819 119.395 115.700 -0.207 0.000 2.720 55 S HA 0.896 5.366 4.470 0.000 0.000 0.287 55 S C -1.126 173.245 174.600 -0.381 0.000 1.168 55 S CA -0.427 57.555 58.200 -0.363 0.000 0.832 55 S CB 0.941 63.805 63.200 -0.561 0.000 1.166 55 S HN 0.543 nan 8.310 nan 0.000 0.493 56 F N -0.841 118.932 119.950 -0.295 0.000 2.686 56 F HA 0.821 5.349 4.527 0.002 0.000 0.311 56 F C -0.269 175.593 175.800 0.103 0.000 1.128 56 F CA -0.932 56.972 58.000 -0.161 0.000 0.946 56 F CB 0.819 39.621 39.000 -0.329 0.000 1.336 56 F HN 0.392 nan 8.300 nan 0.000 0.457 57 S N 0.264 116.168 115.700 0.341 0.000 2.694 57 S HA 0.323 4.794 4.470 0.000 0.000 0.278 57 S C 0.910 175.514 174.600 0.007 0.000 1.152 57 S CA -0.845 57.453 58.200 0.163 0.000 1.010 57 S CB 1.279 64.548 63.200 0.115 0.000 1.104 57 S HN 0.724 nan 8.310 nan 0.000 0.547 58 K N 0.832 121.171 120.400 -0.102 0.000 2.211 58 K HA -0.138 4.182 4.320 0.000 0.000 0.204 58 K C 0.849 177.214 176.600 -0.391 0.000 1.047 58 K CA 1.526 57.667 56.287 -0.243 0.000 0.935 58 K CB -0.148 32.255 32.500 -0.162 0.000 0.728 58 K HN 0.603 nan 8.250 nan 0.000 0.452 59 D N -1.981 118.280 120.400 -0.230 0.000 2.325 59 D HA -0.098 4.542 4.640 0.000 0.000 0.225 59 D C -0.256 175.997 176.300 -0.078 0.000 1.096 59 D CA -0.102 53.786 54.000 -0.186 0.000 0.844 59 D CB -0.399 40.376 40.800 -0.041 0.000 0.925 59 D HN 0.353 nan 8.370 nan 0.000 0.513 60 W N 0.054 121.330 121.300 -0.040 0.000 1.619 60 W HA -0.272 4.387 4.660 -0.001 0.000 0.250 60 W C 0.300 176.605 176.519 -0.357 0.000 1.014 60 W CA 0.422 57.622 57.345 -0.240 0.000 0.427 60 W CB -2.454 26.806 29.460 -0.333 0.000 2.027 60 W HN 0.187 nan 8.180 nan 0.000 1.216 61 S N 0.576 116.265 115.700 -0.019 0.000 2.584 61 S HA 0.667 5.137 4.470 0.000 0.000 0.273 61 S C -0.203 174.242 174.600 -0.259 0.000 1.311 61 S CA -0.698 57.437 58.200 -0.109 0.000 1.034 61 S CB 1.047 64.261 63.200 0.024 0.000 0.939 61 S HN 0.052 nan 8.310 nan 0.000 0.513 62 F N 1.419 121.165 119.950 -0.340 0.000 2.370 62 F HA 0.569 5.096 4.527 0.000 0.000 0.324 62 F C 0.217 175.693 175.800 -0.541 0.000 1.116 62 F CA -0.586 57.057 58.000 -0.594 0.000 1.123 62 F CB 0.743 39.062 39.000 -1.134 0.000 1.238 62 F HN 0.756 nan 8.300 nan 0.000 0.536 63 Y N -0.623 119.661 120.300 -0.027 0.000 2.544 63 Y HA 0.830 5.380 4.550 -0.001 0.000 0.342 63 Y C -2.002 174.047 175.900 0.249 0.000 1.062 63 Y CA -1.793 56.357 58.100 0.082 0.000 1.023 63 Y CB 1.179 39.666 38.460 0.045 0.000 1.308 63 Y HN 0.459 nan 8.280 nan 0.000 0.457 64 L N 3.525 125.017 121.223 0.448 0.000 2.472 64 L HA 0.537 4.877 4.340 0.000 0.000 0.260 64 L C -1.685 175.485 176.870 0.500 0.000 0.963 64 L CA -1.069 54.025 54.840 0.424 0.000 0.829 64 L CB 2.657 44.976 42.059 0.432 0.000 1.348 64 L HN 0.763 nan 8.230 nan 0.000 0.408 65 L N 2.027 123.540 121.223 0.484 0.000 2.313 65 L HA 0.545 4.886 4.340 0.000 0.000 0.283 65 L C -1.474 175.607 176.870 0.351 0.000 1.013 65 L CA 0.111 55.265 54.840 0.524 0.000 0.816 65 L CB 1.133 43.449 42.059 0.429 0.000 1.236 65 L HN 0.305 nan 8.230 nan 0.000 0.419 66 Y N 5.324 125.803 120.300 0.298 0.000 2.360 66 Y HA 0.632 5.182 4.550 -0.000 0.000 0.337 66 Y C -0.751 175.265 175.900 0.194 0.000 1.039 66 Y CA -0.225 57.991 58.100 0.193 0.000 1.109 66 Y CB 1.616 40.118 38.460 0.069 0.000 1.201 66 Y HN 0.628 nan 8.280 nan 0.000 0.458 67 Y N -0.597 119.772 120.300 0.115 0.000 2.592 67 Y HA 0.748 5.298 4.550 -0.000 0.000 0.334 67 Y C -1.087 174.863 175.900 0.083 0.000 1.136 67 Y CA -1.127 57.004 58.100 0.050 0.000 1.042 67 Y CB 1.898 40.387 38.460 0.048 0.000 1.325 67 Y HN 0.517 nan 8.280 nan 0.000 0.457 68 T N 0.970 115.612 114.554 0.147 0.000 2.932 68 T HA 0.268 4.619 4.350 0.000 0.000 0.318 68 T C -1.707 172.939 174.700 -0.090 0.000 1.265 68 T CA -0.626 61.489 62.100 0.026 0.000 1.036 68 T CB 1.769 70.590 68.868 -0.077 0.000 1.209 68 T HN 0.917 nan 8.240 nan 0.000 0.484 69 E N 2.339 122.348 120.200 -0.319 0.000 2.354 69 E HA 0.548 4.898 4.350 0.000 0.000 0.269 69 E C -0.862 175.615 176.600 -0.205 0.000 1.036 69 E CA -0.447 55.513 56.400 -0.734 0.000 0.876 69 E CB 0.404 29.671 29.700 -0.722 0.000 1.009 69 E HN 0.442 nan 8.360 nan 0.000 0.416 70 F N 0.208 119.888 119.950 -0.449 0.000 2.713 70 F HA 0.482 5.010 4.527 0.001 0.000 0.311 70 F C -1.518 174.137 175.800 -0.241 0.000 1.141 70 F CA -1.238 56.572 58.000 -0.317 0.000 0.939 70 F CB 1.346 40.077 39.000 -0.448 0.000 1.325 70 F HN 0.136 nan 8.300 nan 0.000 0.453 71 T N 3.932 118.238 114.554 -0.414 0.000 2.864 71 T HA 0.500 4.851 4.350 0.000 0.000 0.310 71 T C -2.817 171.635 174.700 -0.414 0.000 1.040 71 T CA -1.126 60.708 62.100 -0.443 0.000 0.977 71 T CB 1.188 69.946 68.868 -0.184 0.000 0.976 71 T HN 0.402 nan 8.240 nan 0.000 0.459 72 P HA 0.277 nan 4.420 nan 0.000 0.269 72 P C -0.043 177.285 177.300 0.046 0.000 1.209 72 P CA -0.167 62.841 63.100 -0.152 0.000 0.776 72 P CB 0.510 32.195 31.700 -0.026 0.000 0.876 73 T N -2.482 112.184 114.554 0.186 0.000 2.831 73 T HA 0.326 4.677 4.350 0.000 0.000 0.287 73 T C 0.992 175.781 174.700 0.148 0.000 1.070 73 T CA -0.504 61.672 62.100 0.127 0.000 1.010 73 T CB 1.529 70.460 68.868 0.106 0.000 1.264 73 T HN 0.235 nan 8.240 nan 0.000 0.532 74 E N 1.109 121.364 120.200 0.092 0.000 2.038 74 E HA -0.171 4.179 4.350 0.000 0.000 0.195 74 E C 1.940 178.587 176.600 0.079 0.000 1.000 74 E CA 2.152 58.597 56.400 0.074 0.000 0.803 74 E CB -0.213 29.514 29.700 0.045 0.000 0.750 74 E HN 0.756 nan 8.360 nan 0.000 0.448 75 K N -0.409 120.033 120.400 0.070 0.000 2.314 75 K HA 0.022 4.342 4.320 0.000 0.000 0.198 75 K C -0.257 176.373 176.600 0.049 0.000 1.045 75 K CA 0.477 56.794 56.287 0.050 0.000 0.988 75 K CB 0.123 32.641 32.500 0.030 0.000 0.783 75 K HN -0.026 nan 8.250 nan 0.000 0.484 76 D N 2.466 122.916 120.400 0.082 0.000 2.304 76 D HA 0.129 4.769 4.640 0.000 0.000 0.250 76 D C -0.821 175.472 176.300 -0.012 0.000 1.107 76 D CA 0.155 54.147 54.000 -0.014 0.000 0.885 76 D CB 1.464 42.258 40.800 -0.010 0.000 1.192 76 D HN 0.199 nan 8.370 nan 0.000 0.436 77 E N 1.210 121.303 120.200 -0.178 0.000 2.171 77 E HA 0.334 4.684 4.350 0.000 0.000 0.271 77 E C -0.927 175.527 176.600 -0.244 0.000 0.916 77 E CA -0.636 55.735 56.400 -0.048 0.000 0.774 77 E CB 1.326 31.019 29.700 -0.011 0.000 1.128 77 E HN 0.319 nan 8.360 nan 0.000 0.403 78 Y N 0.748 121.214 120.300 0.275 0.000 2.509 78 Y HA 0.747 5.297 4.550 0.000 0.000 0.341 78 Y C 0.148 176.144 175.900 0.159 0.000 1.038 78 Y CA -0.613 57.588 58.100 0.168 0.000 1.089 78 Y CB 2.231 40.735 38.460 0.074 0.000 1.241 78 Y HN 0.599 nan 8.280 nan 0.000 0.468 79 A N 0.368 123.318 122.820 0.217 0.000 2.564 79 A HA 0.680 5.001 4.320 0.000 0.000 0.291 79 A C -1.933 175.692 177.584 0.068 0.000 1.102 79 A CA -0.742 51.382 52.037 0.145 0.000 0.660 79 A CB 1.045 20.102 19.000 0.095 0.000 1.283 79 A HN 0.833 nan 8.150 nan 0.000 0.430 80 c N 0.410 119.038 118.600 0.046 0.000 2.441 80 c HA 0.855 5.425 4.570 0.000 0.000 0.318 80 c C -0.169 173.905 174.090 -0.027 0.000 1.222 80 c CA -0.455 55.868 56.329 -0.009 0.000 1.474 80 c CB 0.737 43.244 42.510 -0.004 0.000 2.125 80 c HN 0.929 nan 8.230 nan 0.000 0.479 81 R N 4.450 124.911 120.500 -0.066 0.000 2.387 81 R HA 0.796 5.136 4.340 0.000 0.000 0.314 81 R C -1.715 174.515 176.300 -0.116 0.000 0.958 81 R CA -0.324 55.734 56.100 -0.070 0.000 0.846 81 R CB 1.408 31.671 30.300 -0.063 0.000 1.147 81 R HN 0.663 nan 8.270 nan 0.000 0.447 82 V N 4.385 124.237 119.914 -0.104 0.000 2.588 82 V HA 0.397 4.517 4.120 0.000 0.000 0.304 82 V C -0.583 175.453 176.094 -0.097 0.000 1.042 82 V CA -0.875 61.340 62.300 -0.142 0.000 0.877 82 V CB 1.890 33.619 31.823 -0.156 0.000 0.996 82 V HN 0.860 nan 8.190 nan 0.000 0.425 83 N N 2.276 120.917 118.700 -0.099 0.000 2.269 83 N HA 0.591 5.332 4.740 0.000 0.000 0.304 83 N C -1.578 173.927 175.510 -0.008 0.000 1.072 83 N CA -0.541 52.480 53.050 -0.048 0.000 0.802 83 N CB 1.539 39.993 38.487 -0.054 0.000 1.348 83 N HN 0.902 nan 8.380 nan 0.000 0.484 84 H N 1.894 120.907 119.070 -0.096 0.000 3.037 84 H HA 0.046 4.602 4.556 -0.001 0.000 0.336 84 H C -0.161 175.149 175.328 -0.030 0.000 1.323 84 H CA -0.500 55.499 56.048 -0.082 0.000 1.159 84 H CB 1.762 31.461 29.762 -0.104 0.000 1.882 84 H HN 0.370 nan 8.280 nan 0.000 0.535 85 V N 2.848 122.457 119.914 -0.508 0.000 2.568 85 V HA -0.211 3.909 4.120 0.000 0.000 0.253 85 V C 2.080 178.162 176.094 -0.021 0.000 1.072 85 V CA 3.072 65.239 62.300 -0.221 0.000 1.084 85 V CB -0.639 31.039 31.823 -0.242 0.000 0.676 85 V HN 0.894 nan 8.190 nan 0.000 0.469 86 T N -1.778 112.881 114.554 0.176 0.000 3.072 86 T HA 0.115 4.465 4.350 0.000 0.000 0.266 86 T C 0.622 175.395 174.700 0.120 0.000 1.127 86 T CA 0.347 62.564 62.100 0.195 0.000 1.107 86 T CB -0.432 68.610 68.868 0.290 0.000 0.910 86 T HN 0.386 nan 8.240 nan 0.000 0.513 87 L N 2.467 123.752 121.223 0.104 0.000 2.282 87 L HA 0.399 4.739 4.340 0.000 0.000 0.288 87 L C 1.550 178.436 176.870 0.027 0.000 1.033 87 L CA -0.685 54.188 54.840 0.055 0.000 0.807 87 L CB 1.638 43.725 42.059 0.047 0.000 1.209 87 L HN 0.167 nan 8.230 nan 0.000 0.423 88 S N 1.421 117.133 115.700 0.020 0.000 2.453 88 S HA -0.019 4.451 4.470 0.000 0.000 0.231 88 S C 0.488 175.089 174.600 0.002 0.000 1.005 88 S CA 0.117 58.322 58.200 0.009 0.000 0.949 88 S CB -0.074 63.132 63.200 0.010 0.000 0.774 88 S HN 0.732 nan 8.310 nan 0.000 0.510 89 Q N -0.191 119.610 119.800 0.002 0.000 2.462 89 Q HA 0.548 4.888 4.340 0.000 0.000 0.285 89 Q C -3.539 172.457 176.000 -0.007 0.000 1.035 89 Q CA -2.572 53.228 55.803 -0.005 0.000 0.799 89 Q CB 0.399 29.135 28.738 -0.004 0.000 1.452 89 Q HN -0.027 nan 8.270 nan 0.000 0.404 90 P HA 0.064 nan 4.420 nan 0.000 0.266 90 P C -0.998 176.291 177.300 -0.017 0.000 1.195 90 P CA 0.080 63.166 63.100 -0.024 0.000 0.768 90 P CB 0.468 32.148 31.700 -0.033 0.000 0.838 91 K N 3.232 123.620 120.400 -0.021 0.000 2.206 91 K HA 0.498 4.818 4.320 0.000 0.000 0.264 91 K C -0.924 175.668 176.600 -0.013 0.000 0.967 91 K CA -0.512 55.769 56.287 -0.011 0.000 0.844 91 K CB 0.621 33.116 32.500 -0.009 0.000 1.099 91 K HN 0.376 nan 8.250 nan 0.000 0.441 92 I N 4.875 125.445 120.570 0.001 0.000 2.362 92 I HA 0.247 4.417 4.170 0.000 0.000 0.289 92 I C -0.805 175.329 176.117 0.029 0.000 0.994 92 I CA -1.214 60.092 61.300 0.009 0.000 1.158 92 I CB 1.899 39.906 38.000 0.010 0.000 1.315 92 I HN 0.320 nan 8.210 nan 0.000 0.451 93 V N 6.974 126.915 119.914 0.044 0.000 2.384 93 V HA 0.308 4.428 4.120 0.000 0.000 0.287 93 V C 0.199 176.357 176.094 0.107 0.000 1.020 93 V CA -0.892 61.452 62.300 0.072 0.000 0.850 93 V CB 1.588 33.460 31.823 0.082 0.000 0.987 93 V HN 0.639 nan 8.190 nan 0.000 0.436 94 K N 3.085 123.555 120.400 0.116 0.000 2.185 94 K HA 0.205 4.525 4.320 0.000 0.000 0.271 94 K C -0.560 176.188 176.600 0.247 0.000 1.013 94 K CA -0.545 55.838 56.287 0.160 0.000 0.943 94 K CB 1.227 33.794 32.500 0.111 0.000 0.998 94 K HN 0.671 nan 8.250 nan 0.000 0.468 95 W N 3.990 125.354 121.300 0.107 0.000 2.303 95 W HA 0.010 4.669 4.660 -0.000 0.000 0.318 95 W C -0.428 176.168 176.519 0.128 0.000 1.362 95 W CA -0.009 57.413 57.345 0.128 0.000 1.234 95 W CB 0.267 29.826 29.460 0.165 0.000 1.248 95 W HN 0.422 nan 8.180 nan 0.000 0.546 96 D N 6.171 126.429 120.400 -0.237 0.000 2.462 96 D HA 0.165 4.805 4.640 0.000 0.000 0.245 96 D C 1.084 177.059 176.300 -0.542 0.000 1.122 96 D CA -0.537 53.263 54.000 -0.332 0.000 0.864 96 D CB 1.036 41.775 40.800 -0.102 0.000 1.098 96 D HN 0.647 nan 8.370 nan 0.000 0.541 97 R N 1.992 122.015 120.500 -0.794 0.000 2.313 97 R HA 0.093 4.434 4.340 0.000 0.000 0.199 97 R C -0.558 175.607 176.300 -0.226 0.000 0.958 97 R CA 0.229 55.960 56.100 -0.614 0.000 1.047 97 R CB 0.297 30.135 30.300 -0.769 0.000 0.955 97 R HN 0.098 nan 8.270 nan 0.000 0.481 98 D N 1.044 121.337 120.400 -0.178 0.000 2.463 98 D HA 0.201 4.841 4.640 0.000 0.000 0.224 98 D C 0.224 176.495 176.300 -0.049 0.000 1.174 98 D CA -0.006 53.942 54.000 -0.088 0.000 0.829 98 D CB 0.308 41.059 40.800 -0.081 0.000 0.993 98 D HN 0.222 nan 8.370 nan 0.000 0.497 99 M N 0.000 119.577 119.600 -0.039 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 99 M CB 0.000 32.606 32.600 0.010 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411