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 1zt7_1_D DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.079 176.117 -0.063 0.000 1.063 1 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 1 I CB 0.000 37.924 38.000 -0.126 0.000 1.214 2 Q N 4.381 124.191 119.800 0.017 0.000 2.259 2 Q HA 0.575 4.915 4.340 -0.000 0.000 0.246 2 Q C -0.584 175.467 176.000 0.085 0.000 0.920 2 Q CA -0.416 55.442 55.803 0.093 0.000 0.895 2 Q CB 2.812 31.578 28.738 0.046 0.000 1.220 2 Q HN 0.403 nan 8.270 nan 0.000 0.439 3 K N 0.461 120.974 120.400 0.188 0.000 2.435 3 K HA 0.383 4.703 4.320 -0.000 0.000 0.251 3 K C -1.091 175.678 176.600 0.282 0.000 0.954 3 K CA -0.545 55.860 56.287 0.196 0.000 0.820 3 K CB 1.840 34.459 32.500 0.198 0.000 1.292 3 K HN 0.711 nan 8.250 nan 0.000 0.436 4 T N 0.524 115.216 114.554 0.230 0.000 2.875 4 T HA 0.475 4.825 4.350 -0.000 0.000 0.284 4 T C -2.396 172.477 174.700 0.288 0.000 0.995 4 T CA -1.888 60.353 62.100 0.234 0.000 1.060 4 T CB 1.275 70.227 68.868 0.139 0.000 0.967 4 T HN 0.300 nan 8.240 nan 0.000 0.476 5 P HA 0.175 nan 4.420 nan 0.000 0.272 5 P C -0.878 176.497 177.300 0.125 0.000 1.223 5 P CA -0.310 62.899 63.100 0.183 0.000 0.784 5 P CB 0.530 32.212 31.700 -0.030 0.000 0.923 6 Q N 1.846 121.709 119.800 0.105 0.000 2.533 6 Q HA 0.352 4.692 4.340 -0.000 0.000 0.251 6 Q C -0.567 175.459 176.000 0.043 0.000 0.966 6 Q CA -0.655 55.194 55.803 0.077 0.000 0.714 6 Q CB 0.996 29.787 28.738 0.089 0.000 1.284 6 Q HN 0.407 nan 8.270 nan 0.000 0.478 7 I N 1.597 122.196 120.570 0.048 0.000 2.532 7 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 7 I C 0.151 176.340 176.117 0.120 0.000 1.014 7 I CA 0.064 61.395 61.300 0.051 0.000 1.340 7 I CB 1.012 39.024 38.000 0.020 0.000 1.422 7 I HN 0.393 nan 8.210 nan 0.000 0.528 8 Q N 4.307 124.220 119.800 0.188 0.000 2.406 8 Q HA 0.462 4.802 4.340 -0.000 0.000 0.244 8 Q C -1.983 174.216 176.000 0.332 0.000 0.884 8 Q CA -0.388 55.596 55.803 0.301 0.000 0.813 8 Q CB 1.730 30.712 28.738 0.407 0.000 1.368 8 Q HN 0.513 nan 8.270 nan 0.000 0.439 9 V N 4.922 124.987 119.914 0.252 0.000 2.481 9 V HA 0.639 4.759 4.120 -0.000 0.000 0.286 9 V C -0.802 175.498 176.094 0.343 0.000 1.042 9 V CA -0.293 62.083 62.300 0.127 0.000 0.928 9 V CB 0.478 32.390 31.823 0.148 0.000 0.986 9 V HN 0.702 nan 8.190 nan 0.000 0.462 10 Y N 1.205 121.602 120.300 0.163 0.000 2.573 10 Y HA 0.639 5.189 4.550 -0.000 0.000 0.328 10 Y C -0.331 175.621 175.900 0.087 0.000 1.170 10 Y CA -1.018 57.233 58.100 0.252 0.000 1.078 10 Y CB 1.058 39.607 38.460 0.148 0.000 1.341 10 Y HN 0.511 nan 8.280 nan 0.000 0.459 11 S N 1.779 117.714 115.700 0.392 0.000 2.593 11 S HA 0.249 4.719 4.470 -0.000 0.000 0.269 11 S C 1.112 175.847 174.600 0.225 0.000 1.334 11 S CA 0.108 58.447 58.200 0.231 0.000 1.015 11 S CB 1.146 64.605 63.200 0.433 0.000 0.912 11 S HN 0.999 nan 8.310 nan 0.000 0.541 12 R N 1.808 122.362 120.500 0.089 0.000 2.057 12 R HA 0.075 4.415 4.340 -0.000 0.000 0.224 12 R C 0.238 176.434 176.300 -0.173 0.000 1.136 12 R CA 0.587 56.641 56.100 -0.077 0.000 0.968 12 R CB -0.316 29.831 30.300 -0.254 0.000 0.863 12 R HN 0.774 nan 8.270 nan 0.000 0.433 13 H N 0.703 119.828 119.070 0.092 0.000 2.525 13 H HA 0.304 4.860 4.556 0.000 0.000 0.340 13 H C -2.263 173.123 175.328 0.096 0.000 1.168 13 H CA -2.655 53.434 56.048 0.068 0.000 1.247 13 H CB 0.999 30.782 29.762 0.035 0.000 1.568 13 H HN 0.104 nan 8.280 nan 0.000 0.536 14 P HA -0.042 nan 4.420 nan 0.000 0.258 14 P C -2.313 175.084 177.300 0.162 0.000 1.172 14 P CA -0.559 62.636 63.100 0.158 0.000 0.762 14 P CB -0.285 31.480 31.700 0.109 0.000 0.764 15 P HA 0.065 nan 4.420 nan 0.000 0.268 15 P C -0.415 176.963 177.300 0.130 0.000 1.541 15 P CA 0.064 63.289 63.100 0.208 0.000 1.093 15 P CB 0.361 32.331 31.700 0.451 0.000 1.551 16 E N 2.424 122.661 120.200 0.061 0.000 2.223 16 E HA 0.090 4.440 4.350 -0.000 0.000 0.282 16 E C 0.492 177.102 176.600 0.017 0.000 1.046 16 E CA -0.360 56.061 56.400 0.035 0.000 0.857 16 E CB 0.437 30.143 29.700 0.010 0.000 1.055 16 E HN 0.330 nan 8.360 nan 0.000 0.409 17 N N 1.743 120.466 118.700 0.039 0.000 2.429 17 N HA -0.029 4.711 4.740 -0.000 0.000 0.271 17 N C 0.768 176.281 175.510 0.005 0.000 1.272 17 N CA 1.157 54.230 53.050 0.038 0.000 0.921 17 N CB 0.315 38.838 38.487 0.060 0.000 1.128 17 N HN 0.744 nan 8.380 nan 0.000 0.481 18 G N 2.831 111.615 108.800 -0.027 0.000 2.380 18 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.197 18 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.197 18 G C 0.114 174.973 174.900 -0.068 0.000 1.001 18 G CA -0.397 44.682 45.100 -0.035 0.000 0.668 18 G HN 0.596 nan 8.290 nan 0.000 0.483 19 K N 1.766 122.113 120.400 -0.088 0.000 2.156 19 K HA 0.559 4.879 4.320 -0.000 0.000 0.271 19 K C -2.406 174.096 176.600 -0.163 0.000 0.995 19 K CA -2.024 54.202 56.287 -0.101 0.000 0.890 19 K CB 1.450 33.902 32.500 -0.080 0.000 1.073 19 K HN -0.021 nan 8.250 nan 0.000 0.454 20 P HA 0.009 nan 4.420 nan 0.000 0.266 20 P C -0.810 176.399 177.300 -0.151 0.000 1.193 20 P CA 0.098 63.101 63.100 -0.162 0.000 0.770 20 P CB 0.530 32.175 31.700 -0.091 0.000 0.836 21 N N 1.259 119.864 118.700 -0.159 0.000 3.449 21 N HA 0.484 5.224 4.740 -0.000 0.000 0.312 21 N C -1.724 173.860 175.510 0.124 0.000 1.557 21 N CA -0.433 52.601 53.050 -0.027 0.000 0.864 21 N CB 0.906 39.288 38.487 -0.175 0.000 1.799 21 N HN 0.135 nan 8.380 nan 0.000 0.554 22 I N 1.661 122.376 120.570 0.242 0.000 2.512 22 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 22 I C -0.752 175.394 176.117 0.048 0.000 1.069 22 I CA -0.684 60.727 61.300 0.185 0.000 1.056 22 I CB 2.208 40.251 38.000 0.073 0.000 1.229 22 I HN 0.361 nan 8.210 nan 0.000 0.429 23 L N 7.794 128.798 121.223 -0.365 0.000 2.395 23 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 23 L C -0.364 176.208 176.870 -0.498 0.000 1.133 23 L CA 0.349 54.662 54.840 -0.878 0.000 0.812 23 L CB 0.501 41.656 42.059 -1.506 0.000 1.125 23 L HN 0.526 nan 8.230 nan 0.000 0.452 24 N N 2.508 120.859 118.700 -0.582 0.000 2.362 24 N HA 0.492 5.232 4.740 -0.000 0.000 0.299 24 N C -1.678 173.518 175.510 -0.523 0.000 1.170 24 N CA -0.371 52.335 53.050 -0.573 0.000 0.825 24 N CB 2.006 39.903 38.487 -0.985 0.000 1.299 24 N HN 0.612 nan 8.380 nan 0.000 0.502 25 c N 2.281 120.703 118.600 -0.296 0.000 2.599 25 c HA 0.423 4.993 4.570 -0.000 0.000 0.354 25 c C -1.536 172.579 174.090 0.042 0.000 1.092 25 c CA -0.604 55.646 56.329 -0.132 0.000 1.280 25 c CB -0.716 41.727 42.510 -0.113 0.000 1.829 25 c HN 0.751 nan 8.230 nan 0.000 0.454 26 Y N 6.275 126.557 120.300 -0.031 0.000 2.805 26 Y HA 0.573 5.123 4.550 0.000 0.000 0.339 26 Y C -0.532 175.406 175.900 0.063 0.000 1.012 26 Y CA -0.691 57.434 58.100 0.042 0.000 1.262 26 Y CB 0.830 39.395 38.460 0.175 0.000 1.100 26 Y HN 0.545 nan 8.280 nan 0.000 0.559 27 V N 5.479 125.321 119.914 -0.121 0.000 2.432 27 V HA 0.464 4.584 4.120 -0.000 0.000 0.271 27 V C 0.400 176.476 176.094 -0.029 0.000 1.046 27 V CA 0.142 62.383 62.300 -0.097 0.000 0.945 27 V CB 0.565 32.312 31.823 -0.128 0.000 0.992 27 V HN 0.793 nan 8.190 nan 0.000 0.471 28 T N 1.093 115.652 114.554 0.007 0.000 2.773 28 T HA 0.457 4.807 4.350 -0.000 0.000 0.278 28 T C -0.079 174.812 174.700 0.319 0.000 1.011 28 T CA -0.653 61.525 62.100 0.131 0.000 1.014 28 T CB 1.673 70.451 68.868 -0.150 0.000 1.293 28 T HN 0.560 nan 8.240 nan 0.000 0.554 29 Q N -0.227 119.721 119.800 0.246 0.000 2.461 29 Q HA -0.183 4.157 4.340 -0.000 0.000 0.273 29 Q C -0.522 175.638 176.000 0.268 0.000 1.163 29 Q CA 0.820 56.736 55.803 0.187 0.000 0.929 29 Q CB -2.478 26.354 28.738 0.156 0.000 1.334 29 Q HN 0.765 nan 8.270 nan 0.000 0.499 30 F N -1.942 118.158 119.950 0.249 0.000 2.613 30 F HA 0.887 5.414 4.527 -0.000 0.000 0.342 30 F C -0.115 175.993 175.800 0.514 0.000 1.066 30 F CA -1.228 56.970 58.000 0.329 0.000 1.002 30 F CB 1.752 40.911 39.000 0.266 0.000 1.319 30 F HN 0.061 nan 8.300 nan 0.000 0.495 31 H N 0.744 120.189 119.070 0.626 0.000 3.136 31 H HA 0.278 4.834 4.556 -0.000 0.000 0.313 31 H C -3.352 172.243 175.328 0.446 0.000 1.103 31 H CA -1.226 55.116 56.048 0.490 0.000 1.437 31 H CB 2.644 32.573 29.762 0.278 0.000 2.063 31 H HN 0.568 nan 8.280 nan 0.000 0.495 32 P HA 0.256 nan 4.420 nan 0.000 0.282 32 P C -2.307 175.012 177.300 0.031 0.000 1.287 32 P CA -1.395 61.567 63.100 -0.230 0.000 0.792 32 P CB 0.875 32.492 31.700 -0.139 0.000 1.163 33 P HA -0.182 nan 4.420 nan 0.000 0.217 33 P C 0.757 178.069 177.300 0.021 0.000 1.151 33 P CA 1.490 64.341 63.100 -0.415 0.000 0.849 33 P CB -0.504 30.823 31.700 -0.621 0.000 0.787 34 H N 0.479 119.541 119.070 -0.013 0.000 3.191 34 H HA 0.168 4.724 4.556 -0.000 0.000 0.261 34 H C -0.079 175.220 175.328 -0.049 0.000 1.013 34 H CA 0.790 56.834 56.048 -0.006 0.000 1.457 34 H CB -0.911 28.865 29.762 0.024 0.000 1.535 34 H HN 0.067 nan 8.280 nan 0.000 0.518 35 I N 4.348 124.859 120.570 -0.097 0.000 2.827 35 I HA 0.147 4.317 4.170 -0.000 0.000 0.298 35 I C -0.717 175.298 176.117 -0.170 0.000 1.235 35 I CA -0.693 60.462 61.300 -0.242 0.000 1.021 35 I CB 2.322 39.895 38.000 -0.711 0.000 1.259 35 I HN 0.449 nan 8.210 nan 0.000 0.427 36 E N 6.722 126.850 120.200 -0.120 0.000 2.179 36 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 36 E C -1.277 175.246 176.600 -0.128 0.000 0.945 36 E CA -0.584 55.759 56.400 -0.095 0.000 0.792 36 E CB 2.386 32.065 29.700 -0.036 0.000 1.125 36 E HN 0.371 nan 8.360 nan 0.000 0.397 37 I N 2.750 123.251 120.570 -0.116 0.000 2.503 37 I HA 0.215 4.385 4.170 -0.000 0.000 0.282 37 I C -0.722 175.338 176.117 -0.094 0.000 1.059 37 I CA -0.590 60.642 61.300 -0.114 0.000 1.081 37 I CB 1.728 39.657 38.000 -0.119 0.000 1.210 37 I HN 0.208 nan 8.210 nan 0.000 0.450 38 Q N 5.859 125.606 119.800 -0.089 0.000 2.330 38 Q HA 0.613 4.953 4.340 -0.000 0.000 0.269 38 Q C -0.934 175.012 176.000 -0.090 0.000 1.022 38 Q CA -0.328 55.426 55.803 -0.082 0.000 0.796 38 Q CB 2.486 31.184 28.738 -0.066 0.000 1.271 38 Q HN 0.565 nan 8.270 nan 0.000 0.450 39 M N 3.399 122.945 119.600 -0.090 0.000 2.274 39 M HA 0.482 4.962 4.480 -0.000 0.000 0.344 39 M C -0.709 175.553 176.300 -0.064 0.000 1.161 39 M CA -0.224 55.020 55.300 -0.092 0.000 1.126 39 M CB 0.757 33.291 32.600 -0.110 0.000 1.522 39 M HN 0.401 nan 8.290 nan 0.000 0.461 40 L N 1.540 122.730 121.223 -0.055 0.000 2.283 40 L HA 0.713 5.053 4.340 -0.000 0.000 0.259 40 L C -0.562 176.272 176.870 -0.060 0.000 1.027 40 L CA -0.986 53.821 54.840 -0.055 0.000 0.828 40 L CB 2.066 44.076 42.059 -0.082 0.000 1.380 40 L HN 0.612 nan 8.230 nan 0.000 0.425 41 K N 1.222 121.546 120.400 -0.127 0.000 2.731 41 K HA 0.273 4.593 4.320 -0.000 0.000 0.257 41 K C -0.674 175.812 176.600 -0.191 0.000 1.032 41 K CA -0.388 55.708 56.287 -0.317 0.000 0.983 41 K CB 0.538 32.830 32.500 -0.346 0.000 1.248 41 K HN 0.724 nan 8.250 nan 0.000 0.484 42 N N 2.563 121.178 118.700 -0.141 0.000 2.778 42 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 42 N C 0.620 176.128 175.510 -0.003 0.000 1.069 42 N CA 1.734 54.756 53.050 -0.046 0.000 0.831 42 N CB -1.052 37.399 38.487 -0.061 0.000 1.142 42 N HN 1.051 nan 8.380 nan 0.000 0.573 43 G N -0.763 108.036 108.800 -0.003 0.000 2.316 43 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.203 43 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.203 43 G C -0.141 174.749 174.900 -0.016 0.000 0.999 43 G CA 0.270 45.374 45.100 0.007 0.000 0.649 43 G HN 0.409 nan 8.290 nan 0.000 0.489 44 K N 1.345 121.727 120.400 -0.031 0.000 2.164 44 K HA 0.525 4.845 4.320 -0.000 0.000 0.258 44 K C 0.468 177.048 176.600 -0.035 0.000 0.951 44 K CA -0.683 55.587 56.287 -0.029 0.000 0.844 44 K CB 1.796 34.281 32.500 -0.024 0.000 1.099 44 K HN 0.428 nan 8.250 nan 0.000 0.435 45 K N 2.524 122.907 120.400 -0.029 0.000 2.276 45 K HA 0.182 4.502 4.320 -0.000 0.000 0.259 45 K C -0.454 176.132 176.600 -0.023 0.000 1.001 45 K CA -0.190 56.078 56.287 -0.031 0.000 0.927 45 K CB 0.509 32.990 32.500 -0.032 0.000 0.969 45 K HN 0.432 nan 8.250 nan 0.000 0.490 46 I N 3.017 123.573 120.570 -0.024 0.000 2.354 46 I HA 0.166 4.336 4.170 -0.000 0.000 0.292 46 I C -1.547 174.554 176.117 -0.028 0.000 0.989 46 I CA -2.397 58.895 61.300 -0.014 0.000 1.188 46 I CB 1.593 39.590 38.000 -0.004 0.000 1.342 46 I HN 0.692 nan 8.210 nan 0.000 0.457 47 P HA 0.007 nan 4.420 nan 0.000 0.245 47 P C 0.667 177.945 177.300 -0.036 0.000 1.212 47 P CA 0.734 63.818 63.100 -0.027 0.000 0.774 47 P CB 0.418 32.108 31.700 -0.017 0.000 0.999 48 K N -0.045 120.327 120.400 -0.046 0.000 2.564 48 K HA 0.180 4.500 4.320 -0.000 0.000 0.201 48 K C -0.368 176.172 176.600 -0.101 0.000 1.086 48 K CA -0.146 56.105 56.287 -0.060 0.000 1.062 48 K CB 0.960 33.432 32.500 -0.045 0.000 0.849 48 K HN -0.209 nan 8.250 nan 0.000 0.529 49 V N 3.110 122.957 119.914 -0.111 0.000 2.486 49 V HA -0.084 4.036 4.120 -0.000 0.000 0.290 49 V C 0.366 176.330 176.094 -0.217 0.000 0.991 49 V CA 0.895 63.095 62.300 -0.167 0.000 1.142 49 V CB 0.080 31.822 31.823 -0.136 0.000 0.926 49 V HN 0.241 nan 8.190 nan 0.000 0.472 50 E N 6.042 126.014 120.200 -0.381 0.000 2.289 50 E HA 0.377 4.727 4.350 -0.000 0.000 0.278 50 E C -0.385 175.994 176.600 -0.369 0.000 1.032 50 E CA -0.244 55.906 56.400 -0.416 0.000 0.854 50 E CB 1.023 30.360 29.700 -0.605 0.000 1.046 50 E HN 0.553 nan 8.360 nan 0.000 0.409 51 M N 1.438 120.963 119.600 -0.125 0.000 2.528 51 M HA 0.236 4.716 4.480 -0.000 0.000 0.321 51 M C 0.116 176.454 176.300 0.063 0.000 1.153 51 M CA -0.893 54.397 55.300 -0.017 0.000 0.951 51 M CB 1.857 34.437 32.600 -0.033 0.000 1.705 51 M HN 0.395 nan 8.290 nan 0.000 0.451 52 S N 0.836 116.602 115.700 0.111 0.000 2.584 52 S HA 0.276 4.746 4.470 -0.000 0.000 0.273 52 S C -0.390 174.263 174.600 0.088 0.000 1.311 52 S CA -0.676 57.592 58.200 0.114 0.000 1.034 52 S CB 0.685 63.968 63.200 0.138 0.000 0.939 52 S HN 0.596 nan 8.310 nan 0.000 0.513 53 D N 2.542 122.986 120.400 0.073 0.000 2.372 53 D HA 0.103 4.743 4.640 -0.000 0.000 0.243 53 D C 0.397 176.744 176.300 0.078 0.000 1.121 53 D CA -0.036 53.997 54.000 0.055 0.000 0.898 53 D CB 0.351 41.174 40.800 0.038 0.000 1.202 53 D HN 0.495 nan 8.370 nan 0.000 0.428 54 M N 1.806 121.444 119.600 0.063 0.000 2.734 54 M HA -0.055 4.425 4.480 -0.000 0.000 0.356 54 M C 0.003 176.385 176.300 0.136 0.000 1.790 54 M CA 0.983 56.337 55.300 0.090 0.000 1.231 54 M CB -1.272 31.334 32.600 0.011 0.000 2.102 54 M HN 0.149 nan 8.290 nan 0.000 0.463 55 S N 3.247 119.060 115.700 0.189 0.000 2.740 55 S HA 0.932 5.402 4.470 -0.000 0.000 0.300 55 S C -0.729 173.990 174.600 0.198 0.000 1.147 55 S CA -0.645 57.603 58.200 0.081 0.000 0.871 55 S CB 2.137 65.320 63.200 -0.028 0.000 1.173 55 S HN 0.568 nan 8.310 nan 0.000 0.510 56 F N -0.686 119.257 119.950 -0.011 0.000 2.869 56 F HA 0.858 5.385 4.527 -0.000 0.000 0.325 56 F C -0.040 175.469 175.800 -0.486 0.000 1.184 56 F CA -0.997 56.821 58.000 -0.304 0.000 0.951 56 F CB 0.707 39.474 39.000 -0.389 0.000 1.421 56 F HN 0.592 nan 8.300 nan 0.000 0.501 57 S N -0.067 115.497 115.700 -0.226 0.000 2.713 57 S HA 0.376 4.846 4.470 -0.000 0.000 0.296 57 S C 0.813 175.269 174.600 -0.240 0.000 1.114 57 S CA -0.095 57.903 58.200 -0.338 0.000 0.997 57 S CB 1.445 64.353 63.200 -0.487 0.000 1.249 57 S HN 0.952 nan 8.310 nan 0.000 0.534 58 K N 0.541 120.766 120.400 -0.292 0.000 2.026 58 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 58 K C 1.151 177.380 176.600 -0.618 0.000 1.048 58 K CA 1.908 57.956 56.287 -0.398 0.000 0.929 58 K CB -0.875 31.476 32.500 -0.249 0.000 0.713 58 K HN 0.690 nan 8.250 nan 0.000 0.439 59 D N -0.697 119.464 120.400 -0.397 0.000 2.338 59 D HA -0.153 4.487 4.640 -0.000 0.000 0.239 59 D C -0.358 175.808 176.300 -0.223 0.000 1.095 59 D CA 0.118 53.941 54.000 -0.294 0.000 0.888 59 D CB -0.530 40.203 40.800 -0.111 0.000 0.899 59 D HN 0.640 nan 8.370 nan 0.000 0.525 60 W N -0.047 121.049 121.300 -0.339 0.000 1.619 60 W HA -0.259 4.401 4.660 -0.000 0.000 0.250 60 W C 0.250 176.298 176.519 -0.784 0.000 1.014 60 W CA 0.389 57.303 57.345 -0.718 0.000 0.427 60 W CB -2.611 26.448 29.460 -0.669 0.000 2.027 60 W HN 0.213 nan 8.180 nan 0.000 1.216 61 S N 0.906 116.410 115.700 -0.327 0.000 2.505 61 S HA 0.570 5.040 4.470 -0.000 0.000 0.276 61 S C 0.000 174.387 174.600 -0.355 0.000 1.274 61 S CA -0.654 57.369 58.200 -0.295 0.000 1.053 61 S CB 0.513 63.652 63.200 -0.102 0.000 0.919 61 S HN 0.108 nan 8.310 nan 0.000 0.490 62 F N 1.967 121.763 119.950 -0.256 0.000 2.435 62 F HA 0.433 4.960 4.527 -0.000 0.000 0.316 62 F C 0.260 175.991 175.800 -0.116 0.000 1.220 62 F CA -0.208 57.580 58.000 -0.352 0.000 1.241 62 F CB 0.546 39.019 39.000 -0.879 0.000 1.234 62 F HN 0.525 nan 8.300 nan 0.000 0.569 63 Y N 1.534 121.910 120.300 0.128 0.000 2.399 63 Y HA 0.558 5.108 4.550 0.000 0.000 0.327 63 Y C -0.581 175.467 175.900 0.247 0.000 1.111 63 Y CA -1.578 56.620 58.100 0.163 0.000 1.047 63 Y CB 1.422 39.977 38.460 0.159 0.000 1.259 63 Y HN 0.274 nan 8.280 nan 0.000 0.434 64 I N 4.482 125.250 120.570 0.332 0.000 2.769 64 I HA 0.370 4.540 4.170 -0.000 0.000 0.298 64 I C -1.411 174.822 176.117 0.193 0.000 1.128 64 I CA -1.184 60.258 61.300 0.237 0.000 1.031 64 I CB 2.886 40.997 38.000 0.185 0.000 1.235 64 I HN 0.324 nan 8.210 nan 0.000 0.423 65 L N 5.391 126.733 121.223 0.198 0.000 2.417 65 L HA 0.640 4.980 4.340 -0.000 0.000 0.259 65 L C 0.000 176.976 176.870 0.176 0.000 1.023 65 L CA -0.207 54.753 54.840 0.201 0.000 0.901 65 L CB 0.853 43.016 42.059 0.173 0.000 1.227 65 L HN 0.661 nan 8.230 nan 0.000 0.454 66 A N 3.492 126.370 122.820 0.097 0.000 2.371 66 A HA 0.628 4.948 4.320 -0.000 0.000 0.257 66 A C -0.533 177.089 177.584 0.063 0.000 1.089 66 A CA 0.191 52.250 52.037 0.037 0.000 0.794 66 A CB -0.045 18.924 19.000 -0.052 0.000 1.029 66 A HN 0.945 nan 8.150 nan 0.000 0.488 67 H N -1.699 117.309 119.070 -0.104 0.000 2.966 67 H HA 0.895 5.451 4.556 -0.000 0.000 0.330 67 H C -0.612 174.646 175.328 -0.116 0.000 1.292 67 H CA -0.277 55.688 56.048 -0.139 0.000 1.127 67 H CB 1.794 31.487 29.762 -0.115 0.000 1.863 67 H HN 0.723 nan 8.280 nan 0.000 0.543 68 T N -0.297 114.220 114.554 -0.061 0.000 3.033 68 T HA 0.148 4.498 4.350 -0.000 0.000 0.362 68 T C -1.731 172.967 174.700 -0.003 0.000 1.723 68 T CA -0.862 61.193 62.100 -0.075 0.000 1.110 68 T CB 1.328 70.130 68.868 -0.110 0.000 1.515 68 T HN 0.751 nan 8.240 nan 0.000 0.484 69 E N 2.677 122.901 120.200 0.041 0.000 2.290 69 E HA 0.502 4.852 4.350 -0.000 0.000 0.277 69 E C -0.680 176.006 176.600 0.144 0.000 1.035 69 E CA -0.275 56.179 56.400 0.090 0.000 0.873 69 E CB 0.496 30.229 29.700 0.055 0.000 1.029 69 E HN 0.413 nan 8.360 nan 0.000 0.419 70 F N -0.742 119.102 119.950 -0.177 0.000 2.613 70 F HA 0.496 5.023 4.527 0.000 0.000 0.310 70 F C -0.978 174.689 175.800 -0.222 0.000 1.085 70 F CA -1.356 56.496 58.000 -0.247 0.000 0.945 70 F CB 1.294 39.930 39.000 -0.607 0.000 1.298 70 F HN 0.010 nan 8.300 nan 0.000 0.455 71 T N 4.215 118.541 114.554 -0.380 0.000 2.821 71 T HA 0.417 4.767 4.350 -0.000 0.000 0.307 71 T C -2.874 171.588 174.700 -0.396 0.000 1.034 71 T CA -1.225 60.615 62.100 -0.434 0.000 0.953 71 T CB 1.000 69.776 68.868 -0.152 0.000 0.968 71 T HN 0.417 nan 8.240 nan 0.000 0.462 72 P HA 0.195 nan 4.420 nan 0.000 0.277 72 P C 0.377 177.707 177.300 0.051 0.000 1.354 72 P CA -0.253 62.733 63.100 -0.189 0.000 0.891 72 P CB 0.157 31.733 31.700 -0.207 0.000 1.058 73 T N 0.261 114.906 114.554 0.152 0.000 2.852 73 T HA 0.156 4.506 4.350 -0.000 0.000 0.281 73 T C 1.400 176.188 174.700 0.146 0.000 0.993 73 T CA -0.297 61.873 62.100 0.117 0.000 0.933 73 T CB 0.509 69.438 68.868 0.101 0.000 1.187 73 T HN 0.177 nan 8.240 nan 0.000 0.559 74 E N 0.366 120.627 120.200 0.101 0.000 2.181 74 E HA -0.226 4.124 4.350 -0.000 0.000 0.225 74 E C 1.816 178.484 176.600 0.114 0.000 1.073 74 E CA 2.679 59.133 56.400 0.090 0.000 0.916 74 E CB -1.164 28.573 29.700 0.061 0.000 0.793 74 E HN 0.860 nan 8.360 nan 0.000 0.472 75 T N -1.078 113.552 114.554 0.127 0.000 3.388 75 T HA -0.004 4.346 4.350 -0.000 0.000 0.254 75 T C -0.899 173.911 174.700 0.185 0.000 1.002 75 T CA 0.322 62.503 62.100 0.135 0.000 1.164 75 T CB -0.713 68.204 68.868 0.080 0.000 1.184 75 T HN 0.232 nan 8.240 nan 0.000 0.399 76 D N 4.575 125.054 120.400 0.131 0.000 7.826 76 D HA -0.088 4.552 4.640 -0.000 0.000 0.145 76 D C 0.147 176.506 176.300 0.099 0.000 1.279 76 D CA 0.919 54.963 54.000 0.074 0.000 0.848 76 D CB -1.253 39.571 40.800 0.039 0.000 1.655 76 D HN 0.672 nan 8.370 nan 0.000 0.955 77 T N 0.670 115.275 114.554 0.084 0.000 2.919 77 T HA 0.387 4.737 4.350 -0.000 0.000 0.302 77 T C 0.025 174.769 174.700 0.073 0.000 1.031 77 T CA -0.488 61.740 62.100 0.214 0.000 1.127 77 T CB 0.543 69.537 68.868 0.210 0.000 0.952 77 T HN 0.323 nan 8.240 nan 0.000 0.540 78 Y N 0.689 121.176 120.300 0.311 0.000 2.567 78 Y HA 0.728 5.278 4.550 -0.000 0.000 0.333 78 Y C 0.544 176.528 175.900 0.139 0.000 1.106 78 Y CA -0.709 57.477 58.100 0.143 0.000 1.157 78 Y CB 1.984 40.416 38.460 -0.047 0.000 1.277 78 Y HN 1.155 nan 8.280 nan 0.000 0.490 79 A N -0.134 122.751 122.820 0.109 0.000 2.493 79 A HA 0.693 5.013 4.320 -0.000 0.000 0.300 79 A C -1.999 175.502 177.584 -0.138 0.000 1.152 79 A CA -0.671 51.306 52.037 -0.100 0.000 0.643 79 A CB 1.130 19.852 19.000 -0.465 0.000 1.316 79 A HN 0.755 nan 8.150 nan 0.000 0.469 80 c N 0.448 118.931 118.600 -0.195 0.000 2.620 80 c HA 0.716 5.286 4.570 -0.000 0.000 0.356 80 c C -0.114 173.879 174.090 -0.160 0.000 1.082 80 c CA -0.386 55.854 56.329 -0.150 0.000 1.293 80 c CB -0.047 42.398 42.510 -0.109 0.000 1.836 80 c HN 0.890 nan 8.230 nan 0.000 0.453 81 R N 3.243 123.657 120.500 -0.143 0.000 2.457 81 R HA 0.820 5.160 4.340 -0.000 0.000 0.284 81 R C -1.226 175.018 176.300 -0.094 0.000 1.024 81 R CA -0.186 55.845 56.100 -0.114 0.000 1.025 81 R CB 1.208 31.451 30.300 -0.096 0.000 1.063 81 R HN 0.559 nan 8.270 nan 0.000 0.493 82 V N 4.103 123.969 119.914 -0.080 0.000 2.567 82 V HA 0.286 4.406 4.120 -0.000 0.000 0.298 82 V C -0.661 175.399 176.094 -0.058 0.000 1.047 82 V CA -0.846 61.399 62.300 -0.093 0.000 0.880 82 V CB 1.798 33.550 31.823 -0.118 0.000 1.009 82 V HN 0.703 nan 8.190 nan 0.000 0.429 83 K N 3.475 123.843 120.400 -0.053 0.000 2.183 83 K HA 0.622 4.942 4.320 -0.000 0.000 0.274 83 K C -0.956 175.673 176.600 0.048 0.000 1.009 83 K CA -0.499 55.788 56.287 -0.000 0.000 0.888 83 K CB 1.017 33.519 32.500 0.004 0.000 1.078 83 K HN 0.894 nan 8.250 nan 0.000 0.459 84 H N 1.229 120.272 119.070 -0.045 0.000 3.046 84 H HA 0.087 4.643 4.556 -0.000 0.000 0.361 84 H C -0.465 174.855 175.328 -0.014 0.000 1.235 84 H CA -0.686 55.340 56.048 -0.036 0.000 1.146 84 H CB 1.964 31.688 29.762 -0.063 0.000 1.859 84 H HN 0.642 nan 8.280 nan 0.000 0.548 85 D N 1.055 121.420 120.400 -0.059 0.000 2.363 85 D HA -0.077 4.563 4.640 -0.000 0.000 0.226 85 D C 1.615 177.749 176.300 -0.276 0.000 1.020 85 D CA 0.949 54.852 54.000 -0.162 0.000 0.892 85 D CB 0.342 41.071 40.800 -0.118 0.000 0.900 85 D HN 0.498 nan 8.370 nan 0.000 0.531 86 S N -0.368 115.021 115.700 -0.518 0.000 2.496 86 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 86 S C 0.859 175.400 174.600 -0.098 0.000 0.996 86 S CA -0.101 57.919 58.200 -0.301 0.000 0.927 86 S CB -0.116 62.903 63.200 -0.302 0.000 0.774 86 S HN 0.182 nan 8.310 nan 0.000 0.524 87 M N -0.302 119.262 119.600 -0.060 0.000 2.265 87 M HA 0.700 5.180 4.480 -0.000 0.000 0.262 87 M C -0.199 176.101 176.300 0.000 0.000 1.026 87 M CA -0.538 54.758 55.300 -0.007 0.000 0.987 87 M CB 1.645 34.260 32.600 0.025 0.000 1.937 87 M HN -0.105 nan 8.290 nan 0.000 0.481 88 A N 1.309 124.126 122.820 -0.004 0.000 2.261 88 A HA 0.238 4.558 4.320 -0.000 0.000 0.208 88 A C -0.142 177.446 177.584 0.007 0.000 1.223 88 A CA 0.492 52.529 52.037 -0.001 0.000 0.833 88 A CB -0.606 18.390 19.000 -0.006 0.000 0.830 88 A HN 0.808 nan 8.150 nan 0.000 0.483 89 E N 0.572 120.779 120.200 0.013 0.000 2.255 89 E HA 0.428 4.778 4.350 -0.000 0.000 0.245 89 E C -2.940 173.672 176.600 0.020 0.000 0.909 89 E CA -2.316 54.094 56.400 0.017 0.000 0.747 89 E CB 0.302 30.014 29.700 0.019 0.000 1.215 89 E HN 0.027 nan 8.360 nan 0.000 0.424 90 P HA -0.090 nan 4.420 nan 0.000 0.258 90 P C -0.331 176.975 177.300 0.010 0.000 1.187 90 P CA 0.028 63.134 63.100 0.010 0.000 0.767 90 P CB 0.434 32.134 31.700 0.000 0.000 0.770 91 K N 2.581 122.988 120.400 0.010 0.000 2.326 91 K HA 0.267 4.587 4.320 -0.000 0.000 0.275 91 K C -0.473 176.120 176.600 -0.012 0.000 1.018 91 K CA -0.014 56.281 56.287 0.014 0.000 0.962 91 K CB 0.290 32.803 32.500 0.022 0.000 0.953 91 K HN 0.396 nan 8.250 nan 0.000 0.475 92 T N 1.744 116.297 114.554 -0.001 0.000 3.009 92 T HA 0.246 4.596 4.350 -0.000 0.000 0.346 92 T C -0.628 174.042 174.700 -0.050 0.000 1.092 92 T CA -0.872 61.185 62.100 -0.071 0.000 1.080 92 T CB 0.852 69.693 68.868 -0.044 0.000 1.037 92 T HN 0.195 nan 8.240 nan 0.000 0.487 93 V N 3.952 123.820 119.914 -0.077 0.000 2.406 93 V HA 0.365 4.485 4.120 -0.000 0.000 0.272 93 V C -0.544 175.511 176.094 -0.065 0.000 1.043 93 V CA -0.716 61.592 62.300 0.014 0.000 0.915 93 V CB -0.119 31.733 31.823 0.048 0.000 0.988 93 V HN 0.727 nan 8.190 nan 0.000 0.466 94 Y N 2.506 122.863 120.300 0.094 0.000 2.403 94 Y HA 0.385 4.935 4.550 -0.000 0.000 0.323 94 Y C 0.080 176.097 175.900 0.196 0.000 1.226 94 Y CA -0.389 57.792 58.100 0.135 0.000 1.235 94 Y CB 0.963 39.485 38.460 0.103 0.000 1.248 94 Y HN 0.743 nan 8.280 nan 0.000 0.489 95 W N 3.323 124.747 121.300 0.206 0.000 2.261 95 W HA 0.330 4.990 4.660 -0.000 0.000 0.323 95 W C -0.979 175.639 176.519 0.165 0.000 1.243 95 W CA -0.458 56.973 57.345 0.144 0.000 1.210 95 W CB 0.694 30.218 29.460 0.108 0.000 1.149 95 W HN 0.391 nan 8.180 nan 0.000 0.562 96 D N 4.721 124.778 120.400 -0.572 0.000 2.788 96 D HA 0.149 4.789 4.640 -0.000 0.000 0.247 96 D C 1.180 176.889 176.300 -0.985 0.000 1.236 96 D CA -0.537 53.081 54.000 -0.637 0.000 0.898 96 D CB 1.425 42.088 40.800 -0.229 0.000 1.401 96 D HN 0.625 nan 8.370 nan 0.000 0.549 97 R N 2.593 122.427 120.500 -1.110 0.000 2.189 97 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 97 R C -0.014 176.159 176.300 -0.212 0.000 1.092 97 R CA 0.845 56.540 56.100 -0.675 0.000 0.989 97 R CB 0.029 30.059 30.300 -0.451 0.000 0.876 97 R HN 0.304 nan 8.270 nan 0.000 0.457 98 D N 0.631 120.911 120.400 -0.200 0.000 2.317 98 D HA 0.080 4.720 4.640 -0.000 0.000 0.211 98 D C 0.951 177.222 176.300 -0.050 0.000 0.966 98 D CA 0.840 54.787 54.000 -0.088 0.000 0.876 98 D CB 0.234 40.986 40.800 -0.080 0.000 0.927 98 D HN 0.318 nan 8.370 nan 0.000 0.519 99 M N 0.000 119.563 119.600 -0.062 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 99 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411