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_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 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.304 55.300 0.006 0.000 0.988 0 M CB 0.000 32.613 32.600 0.022 0.000 1.302 1 I N 3.044 123.612 120.570 -0.004 0.000 2.752 1 I HA 0.006 4.175 4.170 -0.002 0.000 0.289 1 I C -0.266 175.897 176.117 0.078 0.000 1.197 1 I CA 0.785 62.085 61.300 -0.000 0.000 1.432 1 I CB 0.318 38.262 38.000 -0.094 0.000 1.359 1 I HN 0.528 nan 8.210 nan 0.000 0.571 2 Q N 6.839 126.704 119.800 0.108 0.000 2.331 2 Q HA 0.574 4.913 4.340 -0.002 0.000 0.272 2 Q C -1.191 174.928 176.000 0.198 0.000 1.062 2 Q CA -0.923 54.997 55.803 0.195 0.000 0.806 2 Q CB 2.870 31.702 28.738 0.156 0.000 1.312 2 Q HN 0.550 nan 8.270 nan 0.000 0.431 3 R N 0.882 121.550 120.500 0.280 0.000 2.628 3 R HA 0.491 4.830 4.340 -0.002 0.000 0.288 3 R C -0.900 175.517 176.300 0.194 0.000 0.980 3 R CA -0.705 55.519 56.100 0.207 0.000 0.891 3 R CB 2.137 32.548 30.300 0.187 0.000 1.188 3 R HN 0.459 nan 8.270 nan 0.000 0.450 4 T N 4.650 119.278 114.554 0.123 0.000 2.869 4 T HA 0.206 4.555 4.350 -0.002 0.000 0.295 4 T C -2.131 172.580 174.700 0.020 0.000 0.987 4 T CA -1.215 60.920 62.100 0.059 0.000 1.109 4 T CB 0.859 69.766 68.868 0.066 0.000 0.932 4 T HN 0.324 nan 8.240 nan 0.000 0.518 5 P HA 0.271 nan 4.420 nan 0.000 0.271 5 P C -0.850 176.452 177.300 0.003 0.000 1.216 5 P CA -0.615 62.465 63.100 -0.033 0.000 0.771 5 P CB 0.627 32.160 31.700 -0.278 0.000 0.864 6 K N 3.331 123.759 120.400 0.047 0.000 2.253 6 K HA 0.463 4.783 4.320 -0.002 0.000 0.277 6 K C -0.048 176.577 176.600 0.041 0.000 1.053 6 K CA -0.168 56.146 56.287 0.046 0.000 0.892 6 K CB 0.295 32.832 32.500 0.062 0.000 1.102 6 K HN 0.414 nan 8.250 nan 0.000 0.469 7 I N 3.040 123.640 120.570 0.050 0.000 2.404 7 I HA 0.257 4.426 4.170 -0.002 0.000 0.293 7 I C -0.286 175.913 176.117 0.137 0.000 0.992 7 I CA -0.652 60.687 61.300 0.066 0.000 1.149 7 I CB 1.536 39.554 38.000 0.030 0.000 1.315 7 I HN 0.345 nan 8.210 nan 0.000 0.446 8 Q N 5.546 125.486 119.800 0.234 0.000 2.337 8 Q HA 0.617 4.956 4.340 -0.002 0.000 0.270 8 Q C -1.410 174.864 176.000 0.456 0.000 1.043 8 Q CA -0.835 55.156 55.803 0.314 0.000 0.794 8 Q CB 3.398 32.313 28.738 0.295 0.000 1.281 8 Q HN 0.385 nan 8.270 nan 0.000 0.446 9 V N 3.569 123.731 119.914 0.413 0.000 2.448 9 V HA 0.637 4.756 4.120 -0.002 0.000 0.295 9 V C -1.059 175.346 176.094 0.518 0.000 1.025 9 V CA -0.694 61.809 62.300 0.338 0.000 0.859 9 V CB 0.339 32.305 31.823 0.238 0.000 0.988 9 V HN 0.754 nan 8.190 nan 0.000 0.431 10 Y N 1.494 121.884 120.300 0.150 0.000 2.713 10 Y HA 0.752 5.301 4.550 -0.001 0.000 0.335 10 Y C -0.308 175.608 175.900 0.025 0.000 1.222 10 Y CA -1.364 56.890 58.100 0.257 0.000 1.061 10 Y CB 0.880 39.462 38.460 0.203 0.000 1.314 10 Y HN 0.556 nan 8.280 nan 0.000 0.453 11 S N 0.781 116.662 115.700 0.301 0.000 2.617 11 S HA 0.434 4.903 4.470 -0.002 0.000 0.283 11 S C 0.841 175.553 174.600 0.188 0.000 1.189 11 S CA -0.477 57.801 58.200 0.129 0.000 1.036 11 S CB 2.122 65.539 63.200 0.361 0.000 1.014 11 S HN 1.019 nan 8.310 nan 0.000 0.522 12 R N 0.671 121.200 120.500 0.050 0.000 2.091 12 R HA -0.079 4.260 4.340 -0.002 0.000 0.238 12 R C 0.098 176.258 176.300 -0.234 0.000 1.136 12 R CA 1.369 57.389 56.100 -0.133 0.000 0.959 12 R CB -0.139 29.976 30.300 -0.309 0.000 0.856 12 R HN 0.774 nan 8.270 nan 0.000 0.437 13 H N -0.921 118.256 119.070 0.179 0.000 2.731 13 H HA 0.348 4.903 4.556 -0.002 0.000 0.368 13 H C -2.365 173.067 175.328 0.174 0.000 1.168 13 H CA -2.887 53.247 56.048 0.143 0.000 1.181 13 H CB 1.398 31.228 29.762 0.114 0.000 1.743 13 H HN -0.005 nan 8.280 nan 0.000 0.547 14 P HA 0.017 nan 4.420 nan 0.000 0.261 14 P C -0.565 176.864 177.300 0.216 0.000 1.183 14 P CA 0.138 63.367 63.100 0.216 0.000 0.761 14 P CB 0.253 32.040 31.700 0.145 0.000 0.785 15 A N 3.410 126.388 122.820 0.263 0.000 2.440 15 A HA 0.267 4.586 4.320 -0.002 0.000 0.251 15 A C 0.249 177.915 177.584 0.135 0.000 1.089 15 A CA 0.111 52.301 52.037 0.256 0.000 0.779 15 A CB -0.096 19.191 19.000 0.478 0.000 1.022 15 A HN 0.591 nan 8.150 nan 0.000 0.492 16 E N 2.432 122.676 120.200 0.073 0.000 2.278 16 E HA 0.180 4.529 4.350 -0.002 0.000 0.272 16 E C -1.037 175.568 176.600 0.008 0.000 0.890 16 E CA -0.515 55.907 56.400 0.037 0.000 0.770 16 E CB 0.846 30.557 29.700 0.018 0.000 1.212 16 E HN 0.821 nan 8.360 nan 0.000 0.415 17 N N 2.395 121.108 118.700 0.021 0.000 2.411 17 N HA 0.124 4.863 4.740 -0.002 0.000 0.265 17 N C 0.674 176.175 175.510 -0.015 0.000 1.266 17 N CA 1.274 54.331 53.050 0.012 0.000 0.889 17 N CB 0.491 38.995 38.487 0.029 0.000 1.069 17 N HN 0.827 nan 8.380 nan 0.000 0.476 18 G N 1.729 110.504 108.800 -0.041 0.000 2.176 18 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.232 18 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.232 18 G C 0.042 174.904 174.900 -0.064 0.000 0.986 18 G CA -0.011 45.062 45.100 -0.044 0.000 0.643 18 G HN 0.609 nan 8.290 nan 0.000 0.522 19 K N 1.464 121.811 120.400 -0.087 0.000 2.323 19 K HA 0.632 4.951 4.320 -0.002 0.000 0.259 19 K C 0.882 177.395 176.600 -0.145 0.000 0.947 19 K CA 0.119 56.354 56.287 -0.087 0.000 0.819 19 K CB 1.148 33.614 32.500 -0.058 0.000 1.109 19 K HN 0.447 nan 8.250 nan 0.000 0.429 20 S N 3.327 118.950 115.700 -0.130 0.000 2.573 20 S HA 0.218 4.687 4.470 -0.002 0.000 0.277 20 S C 0.037 174.563 174.600 -0.123 0.000 1.346 20 S CA -0.403 57.693 58.200 -0.174 0.000 1.034 20 S CB 0.588 63.709 63.200 -0.131 0.000 0.879 20 S HN 0.833 nan 8.310 nan 0.000 0.528 21 N N -0.449 118.153 118.700 -0.162 0.000 3.378 21 N HA 0.497 5.236 4.740 -0.002 0.000 0.294 21 N C -2.259 173.308 175.510 0.096 0.000 1.544 21 N CA -0.710 52.380 53.050 0.066 0.000 0.872 21 N CB 0.929 39.371 38.487 -0.074 0.000 1.670 21 N HN 0.594 nan 8.380 nan 0.000 0.551 22 F N 0.870 120.967 119.950 0.244 0.000 2.529 22 F HA 0.511 5.037 4.527 -0.001 0.000 0.320 22 F C -0.133 175.630 175.800 -0.061 0.000 1.118 22 F CA -0.718 57.371 58.000 0.147 0.000 0.915 22 F CB 1.626 40.639 39.000 0.021 0.000 1.161 22 F HN 0.255 nan 8.300 nan 0.000 0.445 23 L N 4.892 125.909 121.223 -0.342 0.000 2.289 23 L HA 0.533 4.872 4.340 -0.002 0.000 0.285 23 L C -0.907 175.698 176.870 -0.442 0.000 1.049 23 L CA -0.109 54.209 54.840 -0.870 0.000 0.804 23 L CB 0.444 41.532 42.059 -1.618 0.000 1.195 23 L HN 0.460 nan 8.230 nan 0.000 0.428 24 N N 3.579 121.946 118.700 -0.555 0.000 2.314 24 N HA 0.410 5.149 4.740 -0.002 0.000 0.304 24 N C -1.524 173.757 175.510 -0.381 0.000 1.073 24 N CA -0.341 52.416 53.050 -0.488 0.000 0.822 24 N CB 1.914 39.789 38.487 -1.020 0.000 1.280 24 N HN 0.644 nan 8.380 nan 0.000 0.489 25 c N 3.558 122.134 118.600 -0.041 0.000 2.316 25 c HA 0.480 5.049 4.570 -0.002 0.000 0.324 25 c C -1.048 173.237 174.090 0.326 0.000 1.226 25 c CA -0.718 55.679 56.329 0.113 0.000 1.450 25 c CB -1.209 41.340 42.510 0.065 0.000 2.123 25 c HN 0.673 nan 8.230 nan 0.000 0.454 26 Y N 6.392 126.864 120.300 0.287 0.000 2.331 26 Y HA 0.637 5.186 4.550 -0.002 0.000 0.338 26 Y C -0.279 175.787 175.900 0.276 0.000 0.992 26 Y CA -0.716 57.585 58.100 0.335 0.000 1.121 26 Y CB 1.552 40.264 38.460 0.421 0.000 1.184 26 Y HN 0.683 nan 8.280 nan 0.000 0.469 27 V N 3.527 123.369 119.914 -0.119 0.000 2.487 27 V HA 0.920 5.039 4.120 -0.002 0.000 0.298 27 V C -0.582 175.464 176.094 -0.079 0.000 1.028 27 V CA -0.293 61.951 62.300 -0.094 0.000 0.860 27 V CB 0.793 32.556 31.823 -0.100 0.000 0.991 27 V HN 0.875 nan 8.190 nan 0.000 0.427 28 S N 2.102 117.802 115.700 0.000 0.000 2.651 28 S HA 0.893 5.362 4.470 -0.002 0.000 0.279 28 S C 0.704 175.431 174.600 0.211 0.000 1.148 28 S CA 0.037 58.280 58.200 0.071 0.000 0.837 28 S CB 1.371 64.492 63.200 -0.133 0.000 1.138 28 S HN 2.665 nan 8.310 nan 0.000 0.478 29 G N 0.170 109.055 108.800 0.141 0.000 2.162 29 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.260 29 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.260 29 G C -0.192 174.799 174.900 0.153 0.000 0.976 29 G CA 0.562 45.733 45.100 0.119 0.000 0.655 29 G HN 1.633 nan 8.290 nan 0.000 0.533 30 F N -0.434 119.568 119.950 0.086 0.000 2.440 30 F HA 0.910 5.436 4.527 -0.001 0.000 0.328 30 F C 0.081 176.048 175.800 0.279 0.000 1.070 30 F CA -1.869 56.153 58.000 0.037 0.000 1.011 30 F CB 1.355 40.194 39.000 -0.268 0.000 1.226 30 F HN 0.169 nan 8.300 nan 0.000 0.491 31 H N 1.470 120.779 119.070 0.397 0.000 3.129 31 H HA 0.311 4.866 4.556 -0.002 0.000 0.342 31 H C -3.003 172.610 175.328 0.475 0.000 1.092 31 H CA -1.436 54.866 56.048 0.423 0.000 1.310 31 H CB 3.028 32.917 29.762 0.212 0.000 1.932 31 H HN 0.484 nan 8.280 nan 0.000 0.507 32 P HA 0.040 nan 4.420 nan 0.000 0.286 32 P C 0.684 178.080 177.300 0.161 0.000 1.293 32 P CA -0.119 63.085 63.100 0.173 0.000 0.770 32 P CB 0.845 32.624 31.700 0.132 0.000 1.206 33 S N -2.684 112.875 115.700 -0.235 0.000 2.489 33 S HA -0.008 4.461 4.470 -0.002 0.000 0.228 33 S C 0.543 175.153 174.600 0.017 0.000 0.995 33 S CA 0.216 58.164 58.200 -0.419 0.000 0.934 33 S CB -0.759 61.753 63.200 -1.148 0.000 0.771 33 S HN 0.309 nan 8.310 nan 0.000 0.522 34 D N 1.600 122.001 120.400 0.002 0.000 2.390 34 D HA 0.491 5.130 4.640 -0.002 0.000 0.249 34 D C -0.454 175.865 176.300 0.032 0.000 1.144 34 D CA 0.367 54.357 54.000 -0.016 0.000 0.880 34 D CB 1.162 41.926 40.800 -0.060 0.000 1.182 34 D HN 0.394 nan 8.370 nan 0.000 0.451 35 I N 0.824 121.376 120.570 -0.029 0.000 2.828 35 I HA 0.127 4.296 4.170 -0.002 0.000 0.295 35 I C -1.570 174.459 176.117 -0.146 0.000 1.459 35 I CA -0.564 60.676 61.300 -0.101 0.000 1.015 35 I CB 2.290 40.076 38.000 -0.358 0.000 1.345 35 I HN 0.150 nan 8.210 nan 0.000 0.449 36 E N 5.954 126.049 120.200 -0.174 0.000 2.176 36 E HA 0.657 5.006 4.350 -0.002 0.000 0.267 36 E C -1.908 174.514 176.600 -0.298 0.000 0.893 36 E CA -0.641 55.645 56.400 -0.190 0.000 0.761 36 E CB 2.007 31.630 29.700 -0.129 0.000 1.133 36 E HN 0.398 nan 8.360 nan 0.000 0.409 37 V N 4.684 124.319 119.914 -0.465 0.000 2.531 37 V HA 0.399 4.518 4.120 -0.002 0.000 0.301 37 V C -0.725 175.068 176.094 -0.502 0.000 1.034 37 V CA -0.875 61.034 62.300 -0.652 0.000 0.865 37 V CB 1.918 32.951 31.823 -1.316 0.000 0.995 37 V HN 0.710 nan 8.190 nan 0.000 0.424 38 D N 3.886 124.114 120.400 -0.286 0.000 2.646 38 D HA 0.548 5.187 4.640 -0.002 0.000 0.245 38 D C -0.728 175.506 176.300 -0.110 0.000 1.099 38 D CA -0.351 53.554 54.000 -0.159 0.000 0.849 38 D CB 2.996 43.737 40.800 -0.097 0.000 1.448 38 D HN 0.309 nan 8.370 nan 0.000 0.489 39 L N 1.965 123.153 121.223 -0.058 0.000 2.312 39 L HA 0.464 4.803 4.340 -0.002 0.000 0.281 39 L C -0.169 176.697 176.870 -0.006 0.000 1.070 39 L CA -0.557 54.264 54.840 -0.032 0.000 0.805 39 L CB 0.818 42.856 42.059 -0.035 0.000 1.174 39 L HN 0.129 nan 8.230 nan 0.000 0.434 40 L N 3.474 124.707 121.223 0.017 0.000 2.354 40 L HA 0.585 4.924 4.340 -0.002 0.000 0.269 40 L C -0.437 176.440 176.870 0.013 0.000 1.005 40 L CA -0.747 54.100 54.840 0.012 0.000 0.819 40 L CB 2.042 44.098 42.059 -0.005 0.000 1.311 40 L HN 0.500 nan 8.230 nan 0.000 0.423 41 K N 2.640 123.004 120.400 -0.060 0.000 2.502 41 K HA 0.297 4.616 4.320 -0.002 0.000 0.254 41 K C -0.548 175.934 176.600 -0.197 0.000 0.947 41 K CA -0.508 55.626 56.287 -0.256 0.000 0.834 41 K CB 0.805 33.201 32.500 -0.174 0.000 1.112 41 K HN 0.677 nan 8.250 nan 0.000 0.427 42 N N 3.259 121.823 118.700 -0.227 0.000 2.716 42 N HA -0.226 4.513 4.740 -0.002 0.000 0.250 42 N C 0.560 176.029 175.510 -0.068 0.000 1.033 42 N CA 1.519 54.497 53.050 -0.120 0.000 0.727 42 N CB -1.345 37.081 38.487 -0.102 0.000 0.950 42 N HN 1.122 nan 8.380 nan 0.000 0.541 43 G N -0.786 107.980 108.800 -0.057 0.000 2.184 43 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.264 43 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.264 43 G C -0.159 174.724 174.900 -0.029 0.000 0.975 43 G CA 0.788 45.868 45.100 -0.033 0.000 0.642 43 G HN 0.686 nan 8.290 nan 0.000 0.536 44 E N 0.250 120.429 120.200 -0.035 0.000 2.191 44 E HA 0.501 4.850 4.350 -0.002 0.000 0.278 44 E C 0.668 177.256 176.600 -0.019 0.000 0.972 44 E CA -1.054 55.331 56.400 -0.025 0.000 0.804 44 E CB 0.598 30.283 29.700 -0.024 0.000 1.110 44 E HN 0.326 nan 8.360 nan 0.000 0.394 45 R N 4.682 125.173 120.500 -0.015 0.000 2.484 45 R HA 0.055 4.394 4.340 -0.002 0.000 0.293 45 R C -0.352 175.947 176.300 -0.002 0.000 1.023 45 R CA -0.006 56.086 56.100 -0.012 0.000 1.037 45 R CB 0.202 30.492 30.300 -0.016 0.000 0.951 45 R HN 0.520 nan 8.270 nan 0.000 0.418 46 I N 5.303 125.877 120.570 0.005 0.000 2.379 46 I HA -0.011 4.158 4.170 -0.002 0.000 0.290 46 I C 0.976 177.099 176.117 0.009 0.000 1.063 46 I CA 0.194 61.503 61.300 0.015 0.000 1.351 46 I CB 1.382 39.398 38.000 0.027 0.000 1.410 46 I HN 0.752 nan 8.210 nan 0.000 0.505 47 E N 5.024 125.229 120.200 0.008 0.000 2.216 47 E HA -0.076 4.274 4.350 -0.002 0.000 0.192 47 E C 0.288 176.892 176.600 0.005 0.000 0.988 47 E CA 0.629 57.034 56.400 0.007 0.000 0.834 47 E CB 0.211 29.914 29.700 0.005 0.000 0.772 47 E HN 0.453 nan 8.360 nan 0.000 0.479 48 K N 1.491 121.891 120.400 0.000 0.000 2.333 48 K HA 0.254 4.573 4.320 -0.002 0.000 0.241 48 K C -0.687 175.894 176.600 -0.030 0.000 1.193 48 K CA -0.084 56.196 56.287 -0.012 0.000 1.142 48 K CB 0.535 33.030 32.500 -0.008 0.000 1.731 48 K HN -0.160 nan 8.250 nan 0.000 0.344 49 V N 1.332 121.225 119.914 -0.035 0.000 2.709 49 V HA 0.302 4.421 4.120 -0.002 0.000 0.308 49 V C -0.360 175.647 176.094 -0.146 0.000 1.062 49 V CA -0.872 61.385 62.300 -0.071 0.000 0.901 49 V CB 2.231 34.069 31.823 0.025 0.000 1.003 49 V HN 0.531 nan 8.190 nan 0.000 0.425 50 E N 1.875 121.824 120.200 -0.418 0.000 2.249 50 E HA 0.717 5.066 4.350 -0.002 0.000 0.263 50 E C -1.304 174.912 176.600 -0.639 0.000 0.950 50 E CA -0.730 55.329 56.400 -0.568 0.000 0.827 50 E CB 2.110 31.334 29.700 -0.792 0.000 1.220 50 E HN 0.959 nan 8.360 nan 0.000 0.411 51 H N -2.269 116.511 119.070 -0.484 0.000 2.946 51 H HA 0.545 5.100 4.556 -0.002 0.000 0.365 51 H C -0.735 174.524 175.328 -0.116 0.000 1.197 51 H CA -1.137 54.624 56.048 -0.480 0.000 1.131 51 H CB 0.916 29.999 29.762 -1.132 0.000 1.849 51 H HN 0.410 nan 8.280 nan 0.000 0.555 52 S N 0.167 115.925 115.700 0.096 0.000 2.624 52 S HA 0.170 4.639 4.470 -0.002 0.000 0.263 52 S C -0.369 174.303 174.600 0.121 0.000 1.287 52 S CA -0.887 57.390 58.200 0.129 0.000 0.990 52 S CB 0.548 63.871 63.200 0.204 0.000 0.950 52 S HN 0.666 nan 8.310 nan 0.000 0.561 53 D N 1.031 121.480 120.400 0.081 0.000 2.304 53 D HA 0.162 4.801 4.640 -0.002 0.000 0.250 53 D C 0.084 176.423 176.300 0.064 0.000 1.107 53 D CA -0.307 53.736 54.000 0.071 0.000 0.885 53 D CB 0.716 41.536 40.800 0.034 0.000 1.192 53 D HN 0.479 nan 8.370 nan 0.000 0.436 54 L N 1.951 123.215 121.223 0.068 0.000 2.559 54 L HA 0.003 4.342 4.340 -0.002 0.000 0.274 54 L C 0.376 177.245 176.870 -0.002 0.000 1.205 54 L CA 0.934 55.797 54.840 0.039 0.000 0.907 54 L CB 0.519 42.599 42.059 0.035 0.000 1.153 54 L HN 0.316 nan 8.230 nan 0.000 0.490 55 S N 3.875 119.460 115.700 -0.192 0.000 2.806 55 S HA 0.856 5.325 4.470 -0.002 0.000 0.306 55 S C -1.080 173.285 174.600 -0.392 0.000 1.167 55 S CA -0.562 57.423 58.200 -0.358 0.000 0.847 55 S CB 1.637 64.522 63.200 -0.525 0.000 1.216 55 S HN 0.496 nan 8.310 nan 0.000 0.532 56 F N -0.876 118.877 119.950 -0.329 0.000 2.686 56 F HA 0.829 5.355 4.527 -0.002 0.000 0.311 56 F C -0.330 175.509 175.800 0.064 0.000 1.128 56 F CA -0.901 56.971 58.000 -0.212 0.000 0.946 56 F CB 0.852 39.615 39.000 -0.394 0.000 1.336 56 F HN 0.389 nan 8.300 nan 0.000 0.457 57 S N 0.261 116.146 115.700 0.308 0.000 2.719 57 S HA 0.270 4.740 4.470 -0.002 0.000 0.285 57 S C 0.928 175.531 174.600 0.004 0.000 1.137 57 S CA -0.425 57.870 58.200 0.159 0.000 1.012 57 S CB 1.447 64.724 63.200 0.128 0.000 1.134 57 S HN 0.819 nan 8.310 nan 0.000 0.544 58 K N 1.472 121.811 120.400 -0.102 0.000 2.211 58 K HA -0.149 4.170 4.320 -0.002 0.000 0.204 58 K C 0.837 177.183 176.600 -0.423 0.000 1.047 58 K CA 1.950 58.086 56.287 -0.252 0.000 0.935 58 K CB -0.248 32.152 32.500 -0.168 0.000 0.728 58 K HN 0.619 nan 8.250 nan 0.000 0.452 59 D N -1.793 118.459 120.400 -0.248 0.000 2.336 59 D HA -0.071 4.568 4.640 -0.002 0.000 0.228 59 D C -0.298 175.958 176.300 -0.074 0.000 1.120 59 D CA -0.101 53.782 54.000 -0.196 0.000 0.839 59 D CB -0.628 40.145 40.800 -0.046 0.000 0.932 59 D HN 0.496 nan 8.370 nan 0.000 0.509 60 W N 0.146 121.414 121.300 -0.053 0.000 2.062 60 W HA -0.289 4.371 4.660 -0.001 0.000 0.257 60 W C 0.437 176.734 176.519 -0.370 0.000 1.024 60 W CA 0.472 57.658 57.345 -0.265 0.000 0.471 60 W CB -2.523 26.725 29.460 -0.353 0.000 2.039 60 W HN 0.206 nan 8.180 nan 0.000 1.321 61 S N 0.582 116.269 115.700 -0.020 0.000 2.580 61 S HA 0.613 5.082 4.470 -0.002 0.000 0.274 61 S C -0.176 174.274 174.600 -0.249 0.000 1.329 61 S CA -0.644 57.496 58.200 -0.099 0.000 1.036 61 S CB 0.922 64.135 63.200 0.021 0.000 0.919 61 S HN 0.065 nan 8.310 nan 0.000 0.515 62 F N 1.515 121.259 119.950 -0.343 0.000 2.370 62 F HA 0.568 5.095 4.527 -0.001 0.000 0.324 62 F C 0.210 175.686 175.800 -0.540 0.000 1.116 62 F CA -0.588 57.064 58.000 -0.581 0.000 1.123 62 F CB 0.820 39.182 39.000 -1.063 0.000 1.238 62 F HN 0.758 nan 8.300 nan 0.000 0.536 63 Y N -0.437 119.862 120.300 -0.001 0.000 2.534 63 Y HA 0.843 5.392 4.550 -0.001 0.000 0.345 63 Y C -2.002 174.063 175.900 0.276 0.000 1.031 63 Y CA -1.873 56.291 58.100 0.107 0.000 1.022 63 Y CB 1.168 39.668 38.460 0.067 0.000 1.292 63 Y HN 0.478 nan 8.280 nan 0.000 0.459 64 L N 3.531 125.047 121.223 0.489 0.000 2.466 64 L HA 0.539 4.878 4.340 -0.002 0.000 0.258 64 L C -1.724 175.468 176.870 0.538 0.000 0.973 64 L CA -1.079 54.039 54.840 0.464 0.000 0.826 64 L CB 2.644 44.987 42.059 0.473 0.000 1.372 64 L HN 0.757 nan 8.230 nan 0.000 0.409 65 L N 1.977 123.505 121.223 0.508 0.000 2.322 65 L HA 0.578 4.917 4.340 -0.002 0.000 0.281 65 L C -1.560 175.535 176.870 0.375 0.000 1.014 65 L CA -0.015 55.147 54.840 0.537 0.000 0.815 65 L CB 1.258 43.573 42.059 0.426 0.000 1.247 65 L HN 0.283 nan 8.230 nan 0.000 0.421 66 Y N 5.371 125.857 120.300 0.309 0.000 2.352 66 Y HA 0.640 5.189 4.550 -0.002 0.000 0.339 66 Y C -0.761 175.256 175.900 0.195 0.000 0.992 66 Y CA -0.243 57.978 58.100 0.201 0.000 1.100 66 Y CB 1.582 40.090 38.460 0.081 0.000 1.192 66 Y HN 0.597 nan 8.280 nan 0.000 0.458 67 Y N -0.515 119.853 120.300 0.114 0.000 2.571 67 Y HA 0.807 5.356 4.550 -0.001 0.000 0.341 67 Y C -0.961 174.980 175.900 0.068 0.000 1.076 67 Y CA -1.323 56.805 58.100 0.047 0.000 1.029 67 Y CB 1.833 40.316 38.460 0.039 0.000 1.308 67 Y HN 0.510 nan 8.280 nan 0.000 0.461 68 T N 0.811 115.449 114.554 0.139 0.000 2.889 68 T HA 0.341 4.690 4.350 -0.002 0.000 0.315 68 T C -1.559 173.122 174.700 -0.031 0.000 1.291 68 T CA -0.760 61.361 62.100 0.036 0.000 1.028 68 T CB 1.492 70.324 68.868 -0.060 0.000 1.235 68 T HN 0.794 nan 8.240 nan 0.000 0.491 69 E N 2.081 122.156 120.200 -0.208 0.000 2.354 69 E HA 0.515 4.864 4.350 -0.002 0.000 0.269 69 E C -0.750 175.784 176.600 -0.110 0.000 1.036 69 E CA -0.255 55.849 56.400 -0.494 0.000 0.876 69 E CB 0.696 30.089 29.700 -0.510 0.000 1.009 69 E HN 0.458 nan 8.360 nan 0.000 0.416 70 F N -1.535 118.179 119.950 -0.393 0.000 2.686 70 F HA 0.464 4.990 4.527 -0.002 0.000 0.311 70 F C -1.237 174.420 175.800 -0.238 0.000 1.128 70 F CA -1.258 56.565 58.000 -0.295 0.000 0.946 70 F CB 1.324 40.056 39.000 -0.446 0.000 1.336 70 F HN 0.072 nan 8.300 nan 0.000 0.457 71 T N 3.961 118.303 114.554 -0.354 0.000 2.934 71 T HA 0.475 4.824 4.350 -0.002 0.000 0.328 71 T C -2.852 171.619 174.700 -0.381 0.000 1.068 71 T CA -1.130 60.716 62.100 -0.423 0.000 1.018 71 T CB 1.200 69.965 68.868 -0.173 0.000 1.009 71 T HN 0.429 nan 8.240 nan 0.000 0.471 72 P HA 0.268 nan 4.420 nan 0.000 0.269 72 P C -0.029 177.295 177.300 0.042 0.000 1.209 72 P CA -0.123 62.882 63.100 -0.159 0.000 0.776 72 P CB 0.597 32.250 31.700 -0.077 0.000 0.876 73 T N -2.179 112.483 114.554 0.179 0.000 2.742 73 T HA 0.311 4.661 4.350 -0.002 0.000 0.282 73 T C 1.055 175.842 174.700 0.145 0.000 1.025 73 T CA -0.466 61.708 62.100 0.125 0.000 1.020 73 T CB 1.398 70.330 68.868 0.107 0.000 1.317 73 T HN 0.218 nan 8.240 nan 0.000 0.538 74 E N 0.621 120.877 120.200 0.093 0.000 2.038 74 E HA -0.085 4.264 4.350 -0.002 0.000 0.195 74 E C 1.722 178.374 176.600 0.086 0.000 1.000 74 E CA 1.798 58.244 56.400 0.077 0.000 0.803 74 E CB -0.153 29.576 29.700 0.048 0.000 0.750 74 E HN 0.669 nan 8.360 nan 0.000 0.448 75 K N -0.150 120.298 120.400 0.081 0.000 2.354 75 K HA 0.082 4.401 4.320 -0.002 0.000 0.194 75 K C -0.360 176.278 176.600 0.064 0.000 1.045 75 K CA -0.003 56.321 56.287 0.062 0.000 1.026 75 K CB 0.478 33.000 32.500 0.037 0.000 0.866 75 K HN 0.099 nan 8.250 nan 0.000 0.530 76 D N 2.906 123.364 120.400 0.096 0.000 2.417 76 D HA 0.008 4.647 4.640 -0.002 0.000 0.250 76 D C -0.133 176.180 176.300 0.021 0.000 1.166 76 D CA 0.663 54.673 54.000 0.017 0.000 0.881 76 D CB 0.859 41.691 40.800 0.053 0.000 1.164 76 D HN 0.021 nan 8.370 nan 0.000 0.467 77 E N 2.221 122.346 120.200 -0.125 0.000 2.175 77 E HA 0.285 4.634 4.350 -0.002 0.000 0.278 77 E C -0.588 175.890 176.600 -0.203 0.000 0.969 77 E CA -0.542 55.847 56.400 -0.018 0.000 0.796 77 E CB 1.272 30.975 29.700 0.006 0.000 1.104 77 E HN 0.351 nan 8.360 nan 0.000 0.395 78 Y N 0.213 120.667 120.300 0.256 0.000 2.485 78 Y HA 0.645 5.194 4.550 -0.001 0.000 0.345 78 Y C 0.238 176.228 175.900 0.150 0.000 0.998 78 Y CA -0.716 57.474 58.100 0.152 0.000 1.059 78 Y CB 2.262 40.757 38.460 0.057 0.000 1.234 78 Y HN 0.620 nan 8.280 nan 0.000 0.461 79 A N 0.629 123.572 122.820 0.205 0.000 2.602 79 A HA 0.704 5.023 4.320 -0.002 0.000 0.290 79 A C -1.870 175.753 177.584 0.064 0.000 1.114 79 A CA -0.740 51.379 52.037 0.136 0.000 0.683 79 A CB 1.162 20.214 19.000 0.088 0.000 1.281 79 A HN 0.822 nan 8.150 nan 0.000 0.416 80 c N 0.464 119.091 118.600 0.044 0.000 2.455 80 c HA 0.870 5.439 4.570 -0.002 0.000 0.320 80 c C -0.108 173.967 174.090 -0.025 0.000 1.226 80 c CA -0.456 55.868 56.329 -0.008 0.000 1.569 80 c CB 0.754 43.262 42.510 -0.002 0.000 2.200 80 c HN 0.931 nan 8.230 nan 0.000 0.491 81 R N 4.418 124.879 120.500 -0.066 0.000 2.480 81 R HA 0.794 5.133 4.340 -0.002 0.000 0.306 81 R C -1.890 174.341 176.300 -0.115 0.000 0.958 81 R CA -0.335 55.724 56.100 -0.068 0.000 0.861 81 R CB 1.471 31.737 30.300 -0.057 0.000 1.171 81 R HN 0.632 nan 8.270 nan 0.000 0.445 82 V N 4.294 124.146 119.914 -0.103 0.000 2.588 82 V HA 0.421 4.540 4.120 -0.002 0.000 0.304 82 V C -0.543 175.492 176.094 -0.098 0.000 1.042 82 V CA -0.866 61.350 62.300 -0.140 0.000 0.877 82 V CB 1.883 33.614 31.823 -0.154 0.000 0.996 82 V HN 0.864 nan 8.190 nan 0.000 0.425 83 N N 2.113 120.752 118.700 -0.102 0.000 2.272 83 N HA 0.584 5.323 4.740 -0.002 0.000 0.305 83 N C -1.608 173.896 175.510 -0.011 0.000 1.103 83 N CA -0.551 52.468 53.050 -0.052 0.000 0.791 83 N CB 1.573 40.025 38.487 -0.058 0.000 1.356 83 N HN 0.888 nan 8.380 nan 0.000 0.486 84 H N 1.723 120.733 119.070 -0.100 0.000 3.037 84 H HA 0.055 4.610 4.556 -0.001 0.000 0.336 84 H C -0.162 175.146 175.328 -0.034 0.000 1.323 84 H CA -0.483 55.513 56.048 -0.086 0.000 1.159 84 H CB 1.788 31.486 29.762 -0.108 0.000 1.882 84 H HN 0.367 nan 8.280 nan 0.000 0.535 85 V N 2.882 122.450 119.914 -0.577 0.000 2.594 85 V HA -0.202 3.917 4.120 -0.002 0.000 0.253 85 V C 2.057 178.122 176.094 -0.049 0.000 1.069 85 V CA 3.012 65.159 62.300 -0.256 0.000 1.082 85 V CB -0.640 31.023 31.823 -0.266 0.000 0.680 85 V HN 0.889 nan 8.190 nan 0.000 0.469 86 T N -1.899 112.736 114.554 0.134 0.000 3.085 86 T HA 0.124 4.473 4.350 -0.002 0.000 0.263 86 T C 0.651 175.419 174.700 0.114 0.000 1.127 86 T CA 0.315 62.524 62.100 0.182 0.000 1.103 86 T CB -0.387 68.653 68.868 0.286 0.000 0.921 86 T HN 0.377 nan 8.240 nan 0.000 0.510 87 L N 2.558 123.838 121.223 0.096 0.000 2.275 87 L HA 0.395 4.734 4.340 -0.002 0.000 0.288 87 L C 1.591 178.476 176.870 0.025 0.000 1.046 87 L CA -0.633 54.240 54.840 0.054 0.000 0.805 87 L CB 1.597 43.684 42.059 0.046 0.000 1.193 87 L HN 0.200 nan 8.230 nan 0.000 0.426 88 S N 1.784 117.496 115.700 0.019 0.000 2.481 88 S HA -0.035 4.434 4.470 -0.002 0.000 0.231 88 S C 0.420 175.021 174.600 0.002 0.000 0.996 88 S CA 0.107 58.313 58.200 0.009 0.000 0.942 88 S CB -0.047 63.160 63.200 0.010 0.000 0.768 88 S HN 0.761 nan 8.310 nan 0.000 0.520 89 Q N -0.647 119.154 119.800 0.002 0.000 2.534 89 Q HA 0.599 4.938 4.340 -0.002 0.000 0.290 89 Q C -3.524 172.471 176.000 -0.007 0.000 0.991 89 Q CA -2.487 53.313 55.803 -0.005 0.000 0.783 89 Q CB 0.513 29.249 28.738 -0.003 0.000 1.470 89 Q HN -0.036 nan 8.270 nan 0.000 0.406 90 P HA 0.063 nan 4.420 nan 0.000 0.268 90 P C -1.313 175.978 177.300 -0.016 0.000 1.204 90 P CA -0.032 63.054 63.100 -0.023 0.000 0.768 90 P CB 0.475 32.156 31.700 -0.031 0.000 0.842 91 K N 3.635 124.024 120.400 -0.019 0.000 2.234 91 K HA 0.431 4.750 4.320 -0.002 0.000 0.277 91 K C -0.818 175.775 176.600 -0.012 0.000 1.038 91 K CA -0.401 55.881 56.287 -0.010 0.000 0.888 91 K CB 0.206 32.702 32.500 -0.007 0.000 1.091 91 K HN 0.357 nan 8.250 nan 0.000 0.467 92 I N 4.750 125.321 120.570 0.001 0.000 2.354 92 I HA 0.233 4.402 4.170 -0.002 0.000 0.292 92 I C -0.824 175.310 176.117 0.028 0.000 0.989 92 I CA -1.037 60.268 61.300 0.009 0.000 1.188 92 I CB 1.843 39.849 38.000 0.010 0.000 1.342 92 I HN 0.270 nan 8.210 nan 0.000 0.457 93 V N 6.861 126.800 119.914 0.043 0.000 2.409 93 V HA 0.320 4.439 4.120 -0.002 0.000 0.291 93 V C 0.048 176.205 176.094 0.105 0.000 1.020 93 V CA -0.964 61.379 62.300 0.071 0.000 0.848 93 V CB 1.453 33.325 31.823 0.082 0.000 0.990 93 V HN 0.630 nan 8.190 nan 0.000 0.430 94 K N 3.227 123.696 120.400 0.114 0.000 2.185 94 K HA 0.219 4.538 4.320 -0.002 0.000 0.271 94 K C -0.521 176.225 176.600 0.245 0.000 1.013 94 K CA -0.481 55.903 56.287 0.160 0.000 0.943 94 K CB 1.137 33.706 32.500 0.116 0.000 0.998 94 K HN 0.654 nan 8.250 nan 0.000 0.468 95 W N 3.671 125.033 121.300 0.103 0.000 2.253 95 W HA 0.019 4.678 4.660 -0.002 0.000 0.322 95 W C -0.465 176.129 176.519 0.125 0.000 1.342 95 W CA 0.084 57.502 57.345 0.122 0.000 1.218 95 W CB 0.371 29.918 29.460 0.145 0.000 1.205 95 W HN 0.446 nan 8.180 nan 0.000 0.551 96 D N 5.742 125.987 120.400 -0.258 0.000 2.469 96 D HA 0.154 4.793 4.640 -0.002 0.000 0.251 96 D C 1.009 176.963 176.300 -0.576 0.000 1.173 96 D CA -0.549 53.248 54.000 -0.338 0.000 0.882 96 D CB 0.973 41.711 40.800 -0.104 0.000 1.129 96 D HN 0.641 nan 8.370 nan 0.000 0.549 97 R N 1.933 121.945 120.500 -0.813 0.000 2.299 97 R HA 0.133 4.472 4.340 -0.002 0.000 0.197 97 R C -0.262 175.877 176.300 -0.268 0.000 0.971 97 R CA 0.512 56.184 56.100 -0.713 0.000 1.030 97 R CB 0.281 30.062 30.300 -0.864 0.000 0.932 97 R HN 0.056 nan 8.270 nan 0.000 0.477 98 D N 0.805 121.084 120.400 -0.203 0.000 2.427 98 D HA 0.142 4.781 4.640 -0.002 0.000 0.224 98 D C 0.207 176.472 176.300 -0.058 0.000 1.157 98 D CA 0.074 54.016 54.000 -0.098 0.000 0.828 98 D CB 0.257 41.007 40.800 -0.083 0.000 0.974 98 D HN 0.277 nan 8.370 nan 0.000 0.498 99 M N 0.000 119.569 119.600 -0.052 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 99 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 99 M CB 0.000 32.601 32.600 0.002 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411