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 3ch1_1_K 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 0.000 176.208 176.117 0.152 0.000 1.063 1 I CA 0.000 61.351 61.300 0.085 0.000 1.566 1 I CB 0.000 38.034 38.000 0.057 0.000 1.214 2 Q N 1.520 121.426 119.800 0.177 0.000 2.293 2 Q HA 0.542 4.882 4.340 -0.000 0.000 0.251 2 Q C -1.411 174.725 176.000 0.226 0.000 0.930 2 Q CA -0.675 55.284 55.803 0.260 0.000 0.893 2 Q CB 1.738 30.608 28.738 0.220 0.000 1.215 2 Q HN 0.465 nan 8.270 nan 0.000 0.425 3 K N 1.502 122.080 120.400 0.298 0.000 2.292 3 K HA 0.293 4.613 4.320 -0.000 0.000 0.257 3 K C -0.490 176.246 176.600 0.227 0.000 0.940 3 K CA -0.563 55.856 56.287 0.221 0.000 0.811 3 K CB 1.938 34.560 32.500 0.205 0.000 1.120 3 K HN 0.744 nan 8.250 nan 0.000 0.428 4 T N 0.973 115.621 114.554 0.157 0.000 2.817 4 T HA 0.306 4.655 4.350 -0.000 0.000 0.293 4 T C -2.168 172.579 174.700 0.078 0.000 0.964 4 T CA -1.963 60.210 62.100 0.122 0.000 1.085 4 T CB 0.521 69.452 68.868 0.104 0.000 0.921 4 T HN 0.246 nan 8.240 nan 0.000 0.502 5 P HA 0.094 nan 4.420 nan 0.000 0.265 5 P C -0.593 176.726 177.300 0.032 0.000 1.193 5 P CA -0.075 63.040 63.100 0.025 0.000 0.765 5 P CB 0.455 32.053 31.700 -0.169 0.000 0.823 6 Q N 2.355 122.184 119.800 0.049 0.000 2.256 6 Q HA 0.543 4.883 4.340 -0.000 0.000 0.257 6 Q C -0.040 175.970 176.000 0.017 0.000 0.936 6 Q CA -0.438 55.382 55.803 0.028 0.000 0.903 6 Q CB 1.617 30.367 28.738 0.020 0.000 1.263 6 Q HN 0.453 nan 8.270 nan 0.000 0.440 7 I N 1.614 122.207 120.570 0.039 0.000 2.498 7 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 7 I C -0.266 175.928 176.117 0.128 0.000 1.032 7 I CA -0.526 60.811 61.300 0.063 0.000 1.073 7 I CB 1.948 39.968 38.000 0.034 0.000 1.251 7 I HN 0.264 nan 8.210 nan 0.000 0.426 8 Q N 4.848 124.783 119.800 0.224 0.000 2.356 8 Q HA 0.692 5.032 4.340 -0.000 0.000 0.270 8 Q C -1.438 174.804 176.000 0.404 0.000 1.058 8 Q CA -0.901 55.097 55.803 0.324 0.000 0.802 8 Q CB 3.607 32.561 28.738 0.361 0.000 1.303 8 Q HN 0.407 nan 8.270 nan 0.000 0.444 9 V N 3.549 123.688 119.914 0.374 0.000 2.487 9 V HA 0.639 4.759 4.120 -0.000 0.000 0.298 9 V C -1.102 175.275 176.094 0.473 0.000 1.028 9 V CA -0.686 61.772 62.300 0.264 0.000 0.860 9 V CB 0.552 32.493 31.823 0.197 0.000 0.991 9 V HN 0.779 nan 8.190 nan 0.000 0.427 10 Y N 1.636 122.035 120.300 0.164 0.000 2.741 10 Y HA 0.746 5.296 4.550 -0.000 0.000 0.339 10 Y C -0.477 175.428 175.900 0.009 0.000 1.226 10 Y CA -1.185 57.066 58.100 0.253 0.000 1.072 10 Y CB 0.916 39.484 38.460 0.181 0.000 1.331 10 Y HN 0.559 nan 8.280 nan 0.000 0.453 11 S N 0.826 116.657 115.700 0.218 0.000 2.593 11 S HA 0.491 4.961 4.470 -0.000 0.000 0.297 11 S C 0.694 175.356 174.600 0.102 0.000 1.112 11 S CA -0.480 57.738 58.200 0.030 0.000 1.043 11 S CB 2.364 65.717 63.200 0.255 0.000 1.054 11 S HN 1.065 nan 8.310 nan 0.000 0.516 12 R N 0.961 121.430 120.500 -0.051 0.000 2.082 12 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 12 R C 0.309 176.485 176.300 -0.207 0.000 1.136 12 R CA 1.407 57.393 56.100 -0.190 0.000 0.935 12 R CB -0.358 29.694 30.300 -0.414 0.000 0.842 12 R HN 0.807 nan 8.270 nan 0.000 0.430 13 H N -0.128 118.999 119.070 0.095 0.000 2.544 13 H HA 0.309 4.865 4.556 -0.000 0.000 0.342 13 H C -2.203 173.196 175.328 0.119 0.000 1.185 13 H CA -2.665 53.432 56.048 0.083 0.000 1.264 13 H CB 0.740 30.531 29.762 0.048 0.000 1.607 13 H HN 0.148 nan 8.280 nan 0.000 0.550 14 P HA 0.031 nan 4.420 nan 0.000 0.264 14 P C -2.331 175.081 177.300 0.188 0.000 1.193 14 P CA -0.839 62.371 63.100 0.184 0.000 0.763 14 P CB -0.167 31.608 31.700 0.126 0.000 0.810 15 P HA 0.225 nan 4.420 nan 0.000 0.279 15 P C -0.717 176.667 177.300 0.140 0.000 1.239 15 P CA 0.055 63.303 63.100 0.247 0.000 0.789 15 P CB 1.094 33.098 31.700 0.505 0.000 0.933 16 E N 2.254 122.496 120.200 0.070 0.000 2.361 16 E HA 0.146 4.496 4.350 -0.000 0.000 0.270 16 E C -0.789 175.813 176.600 0.003 0.000 0.911 16 E CA -0.658 55.763 56.400 0.035 0.000 0.818 16 E CB 0.700 30.409 29.700 0.015 0.000 1.332 16 E HN 0.306 nan 8.360 nan 0.000 0.402 17 N N 1.741 120.457 118.700 0.027 0.000 2.217 17 N HA -0.051 4.689 4.740 -0.000 0.000 0.268 17 N C 1.032 176.537 175.510 -0.009 0.000 1.290 17 N CA 1.929 54.991 53.050 0.019 0.000 0.831 17 N CB 0.741 39.251 38.487 0.039 0.000 1.057 17 N HN 0.916 nan 8.380 nan 0.000 0.481 18 G N 0.987 109.771 108.800 -0.028 0.000 2.184 18 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 18 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 18 G C 0.203 175.069 174.900 -0.056 0.000 0.975 18 G CA 0.282 45.362 45.100 -0.033 0.000 0.642 18 G HN 0.577 nan 8.290 nan 0.000 0.536 19 K N 1.145 121.497 120.400 -0.080 0.000 2.265 19 K HA 0.482 4.802 4.320 -0.000 0.000 0.267 19 K C -2.609 173.903 176.600 -0.147 0.000 0.994 19 K CA -2.151 54.081 56.287 -0.090 0.000 0.860 19 K CB 1.756 34.215 32.500 -0.068 0.000 1.099 19 K HN -0.022 nan 8.250 nan 0.000 0.448 20 P HA 0.065 nan 4.420 nan 0.000 0.265 20 P C -0.544 176.690 177.300 -0.110 0.000 1.193 20 P CA 0.156 63.177 63.100 -0.132 0.000 0.765 20 P CB 0.558 32.219 31.700 -0.065 0.000 0.823 21 N N 1.946 120.580 118.700 -0.110 0.000 3.243 21 N HA 0.522 5.262 4.740 -0.000 0.000 0.280 21 N C -1.643 174.020 175.510 0.254 0.000 1.545 21 N CA -0.545 52.539 53.050 0.057 0.000 0.854 21 N CB 1.110 39.534 38.487 -0.106 0.000 1.612 21 N HN 0.079 nan 8.380 nan 0.000 0.577 22 I N 1.342 122.092 120.570 0.300 0.000 2.498 22 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 22 I C -0.831 175.207 176.117 -0.132 0.000 1.032 22 I CA -0.695 60.683 61.300 0.129 0.000 1.073 22 I CB 2.118 40.135 38.000 0.029 0.000 1.251 22 I HN 0.319 nan 8.210 nan 0.000 0.426 23 L N 7.291 128.184 121.223 -0.550 0.000 2.272 23 L HA 0.519 4.859 4.340 -0.000 0.000 0.289 23 L C -0.629 175.891 176.870 -0.582 0.000 1.032 23 L CA -0.011 54.232 54.840 -0.995 0.000 0.810 23 L CB 0.551 41.599 42.059 -1.685 0.000 1.205 23 L HN 0.483 nan 8.230 nan 0.000 0.422 24 N N 3.453 121.758 118.700 -0.658 0.000 2.443 24 N HA 0.367 5.107 4.740 -0.000 0.000 0.295 24 N C -1.243 173.972 175.510 -0.490 0.000 1.076 24 N CA -0.296 52.393 53.050 -0.601 0.000 0.919 24 N CB 1.801 39.684 38.487 -1.007 0.000 1.176 24 N HN 0.599 nan 8.380 nan 0.000 0.487 25 c N 3.905 122.386 118.600 -0.198 0.000 2.316 25 c HA 0.437 5.007 4.570 -0.000 0.000 0.324 25 c C -1.137 173.045 174.090 0.154 0.000 1.226 25 c CA -0.720 55.590 56.329 -0.031 0.000 1.450 25 c CB -1.220 41.264 42.510 -0.043 0.000 2.123 25 c HN 0.657 nan 8.230 nan 0.000 0.454 26 Y N 5.892 126.262 120.300 0.117 0.000 2.356 26 Y HA 0.659 5.209 4.550 -0.000 0.000 0.334 26 Y C -0.668 175.345 175.900 0.187 0.000 0.958 26 Y CA -0.708 57.513 58.100 0.202 0.000 1.196 26 Y CB 1.244 39.906 38.460 0.338 0.000 1.137 26 Y HN 0.531 nan 8.280 nan 0.000 0.485 27 V N 6.370 126.277 119.914 -0.012 0.000 2.384 27 V HA 0.591 4.711 4.120 -0.000 0.000 0.287 27 V C -0.116 176.000 176.094 0.037 0.000 1.020 27 V CA -0.415 61.884 62.300 -0.003 0.000 0.850 27 V CB 1.425 33.260 31.823 0.019 0.000 0.987 27 V HN 0.855 nan 8.190 nan 0.000 0.436 28 T N 1.032 115.579 114.554 -0.012 0.000 2.887 28 T HA 0.564 4.914 4.350 -0.000 0.000 0.292 28 T C -0.325 174.437 174.700 0.102 0.000 1.087 28 T CA -0.600 61.483 62.100 -0.027 0.000 1.009 28 T CB 1.981 70.683 68.868 -0.277 0.000 1.203 28 T HN 0.470 nan 8.240 nan 0.000 0.518 29 Q N -0.545 119.260 119.800 0.009 0.000 2.502 29 Q HA -0.144 4.196 4.340 -0.000 0.000 0.273 29 Q C -0.525 175.540 176.000 0.108 0.000 1.127 29 Q CA 0.746 56.568 55.803 0.032 0.000 0.952 29 Q CB -2.632 26.130 28.738 0.039 0.000 1.333 29 Q HN 0.841 nan 8.270 nan 0.000 0.494 30 F N -1.332 118.667 119.950 0.081 0.000 2.483 30 F HA 0.829 5.356 4.527 -0.000 0.000 0.329 30 F C 0.006 175.968 175.800 0.270 0.000 1.064 30 F CA -1.305 56.705 58.000 0.017 0.000 0.986 30 F CB 1.475 40.268 39.000 -0.346 0.000 1.218 30 F HN 0.067 nan 8.300 nan 0.000 0.484 31 H N 1.371 120.686 119.070 0.408 0.000 3.086 31 H HA 0.432 4.988 4.556 -0.000 0.000 0.353 31 H C -3.110 172.513 175.328 0.492 0.000 1.134 31 H CA -1.780 54.528 56.048 0.434 0.000 1.248 31 H CB 2.756 32.695 29.762 0.295 0.000 1.878 31 H HN 0.501 nan 8.280 nan 0.000 0.527 32 P HA 0.108 nan 4.420 nan 0.000 0.274 32 P C -2.263 174.989 177.300 -0.079 0.000 1.256 32 P CA -1.324 61.425 63.100 -0.585 0.000 0.795 32 P CB 0.723 32.211 31.700 -0.353 0.000 1.038 33 P HA -0.101 nan 4.420 nan 0.000 0.223 33 P C 0.549 177.855 177.300 0.011 0.000 1.151 33 P CA 1.282 64.051 63.100 -0.551 0.000 0.787 33 P CB -0.434 30.466 31.700 -1.333 0.000 0.788 34 H N 0.377 119.395 119.070 -0.086 0.000 2.929 34 H HA 0.432 4.987 4.556 -0.000 0.000 0.317 34 H C -0.324 175.007 175.328 0.006 0.000 1.031 34 H CA 0.316 56.331 56.048 -0.054 0.000 1.466 34 H CB -0.279 29.423 29.762 -0.101 0.000 1.482 34 H HN -0.054 nan 8.280 nan 0.000 0.561 35 I N 3.775 123.986 120.570 -0.599 0.000 2.841 35 I HA 0.236 4.406 4.170 -0.000 0.000 0.298 35 I C -1.304 174.520 176.117 -0.488 0.000 1.304 35 I CA -0.629 60.390 61.300 -0.468 0.000 1.019 35 I CB 1.997 39.650 38.000 -0.578 0.000 1.282 35 I HN 0.686 nan 8.210 nan 0.000 0.432 36 E N 6.587 126.587 120.200 -0.334 0.000 2.155 36 E HA 0.564 4.914 4.350 -0.000 0.000 0.264 36 E C -1.348 175.150 176.600 -0.170 0.000 0.886 36 E CA -0.408 55.858 56.400 -0.224 0.000 0.752 36 E CB 2.110 31.717 29.700 -0.155 0.000 1.133 36 E HN 0.341 nan 8.360 nan 0.000 0.414 37 I N 2.856 123.340 120.570 -0.143 0.000 2.436 37 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 37 I C -0.368 175.697 176.117 -0.087 0.000 1.010 37 I CA -0.545 60.687 61.300 -0.115 0.000 1.098 37 I CB 1.625 39.562 38.000 -0.106 0.000 1.266 37 I HN 0.325 nan 8.210 nan 0.000 0.434 38 Q N 6.410 126.163 119.800 -0.079 0.000 2.353 38 Q HA 0.635 4.975 4.340 -0.000 0.000 0.268 38 Q C -1.138 174.822 176.000 -0.065 0.000 1.045 38 Q CA -0.733 55.031 55.803 -0.066 0.000 0.811 38 Q CB 3.100 31.803 28.738 -0.057 0.000 1.305 38 Q HN 0.554 nan 8.270 nan 0.000 0.447 39 M N 3.326 122.891 119.600 -0.059 0.000 2.300 39 M HA 0.513 4.993 4.480 -0.000 0.000 0.348 39 M C -0.969 175.319 176.300 -0.020 0.000 1.151 39 M CA -0.533 54.736 55.300 -0.052 0.000 1.046 39 M CB 1.109 33.663 32.600 -0.076 0.000 1.647 39 M HN 0.356 nan 8.290 nan 0.000 0.451 40 L N 2.359 123.583 121.223 0.002 0.000 2.362 40 L HA 0.625 4.965 4.340 -0.000 0.000 0.271 40 L C -0.460 176.424 176.870 0.023 0.000 1.002 40 L CA -0.791 54.053 54.840 0.006 0.000 0.818 40 L CB 2.037 44.088 42.059 -0.014 0.000 1.298 40 L HN 0.623 nan 8.230 nan 0.000 0.420 41 K N 2.654 123.029 120.400 -0.041 0.000 2.358 41 K HA 0.298 4.618 4.320 -0.000 0.000 0.260 41 K C -0.395 176.105 176.600 -0.168 0.000 0.956 41 K CA -0.524 55.621 56.287 -0.237 0.000 0.834 41 K CB 0.795 33.212 32.500 -0.138 0.000 1.102 41 K HN 0.662 nan 8.250 nan 0.000 0.431 42 N N 3.157 121.740 118.700 -0.195 0.000 2.708 42 N HA -0.235 4.505 4.740 -0.000 0.000 0.251 42 N C 0.510 176.009 175.510 -0.017 0.000 1.017 42 N CA 1.547 54.552 53.050 -0.076 0.000 0.742 42 N CB -1.189 37.255 38.487 -0.072 0.000 0.943 42 N HN 1.109 nan 8.380 nan 0.000 0.539 43 G N -1.910 106.895 108.800 0.009 0.000 2.179 43 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 43 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 43 G C 0.059 174.962 174.900 0.005 0.000 0.977 43 G CA 0.831 45.948 45.100 0.028 0.000 0.641 43 G HN 0.478 nan 8.290 nan 0.000 0.533 44 K N 0.850 121.244 120.400 -0.009 0.000 2.274 44 K HA 0.506 4.826 4.320 -0.000 0.000 0.262 44 K C 0.485 177.080 176.600 -0.008 0.000 0.961 44 K CA -0.767 55.515 56.287 -0.008 0.000 0.833 44 K CB 0.923 33.418 32.500 -0.008 0.000 1.102 44 K HN 0.028 nan 8.250 nan 0.000 0.436 45 K N 3.158 123.553 120.400 -0.009 0.000 2.477 45 K HA -0.078 4.242 4.320 -0.000 0.000 0.275 45 K C -0.064 176.534 176.600 -0.003 0.000 1.054 45 K CA 0.654 56.934 56.287 -0.011 0.000 1.135 45 K CB -0.035 32.456 32.500 -0.014 0.000 0.854 45 K HN 0.579 nan 8.250 nan 0.000 0.484 46 I N 7.330 127.900 120.570 -0.000 0.000 2.416 46 I HA 0.006 4.176 4.170 -0.000 0.000 0.288 46 I C -0.767 175.343 176.117 -0.012 0.000 1.051 46 I CA -1.481 59.823 61.300 0.007 0.000 1.375 46 I CB 0.909 38.921 38.000 0.021 0.000 1.407 46 I HN 0.488 nan 8.210 nan 0.000 0.516 47 P HA -0.055 nan 4.420 nan 0.000 0.219 47 P C 0.338 177.620 177.300 -0.030 0.000 1.154 47 P CA 0.991 64.081 63.100 -0.017 0.000 0.826 47 P CB 0.289 31.984 31.700 -0.009 0.000 0.795 48 K N 0.642 121.023 120.400 -0.033 0.000 2.559 48 K HA 0.341 4.661 4.320 -0.000 0.000 0.236 48 K C -0.797 175.752 176.600 -0.085 0.000 1.185 48 K CA -0.354 55.904 56.287 -0.048 0.000 1.157 48 K CB 0.535 33.014 32.500 -0.034 0.000 1.782 48 K HN -0.094 nan 8.250 nan 0.000 0.419 49 V N 2.182 122.038 119.914 -0.096 0.000 2.383 49 V HA 0.120 4.240 4.120 -0.000 0.000 0.275 49 V C 0.220 176.207 176.094 -0.180 0.000 1.036 49 V CA -0.650 61.563 62.300 -0.145 0.000 0.889 49 V CB 1.181 32.936 31.823 -0.114 0.000 0.985 49 V HN 0.476 nan 8.190 nan 0.000 0.459 50 E N 4.135 124.142 120.200 -0.322 0.000 2.283 50 E HA 0.470 4.820 4.350 -0.000 0.000 0.278 50 E C -0.703 175.755 176.600 -0.237 0.000 1.027 50 E CA -0.588 55.609 56.400 -0.337 0.000 0.843 50 E CB 1.622 30.984 29.700 -0.564 0.000 1.062 50 E HN 0.444 nan 8.360 nan 0.000 0.401 51 M N 2.147 121.700 119.600 -0.079 0.000 2.321 51 M HA 0.158 4.638 4.480 -0.000 0.000 0.315 51 M C -0.514 175.822 176.300 0.059 0.000 1.052 51 M CA -0.459 54.843 55.300 0.004 0.000 0.936 51 M CB 1.897 34.491 32.600 -0.010 0.000 1.639 51 M HN 0.474 nan 8.290 nan 0.000 0.433 52 S N 2.002 117.766 115.700 0.108 0.000 2.593 52 S HA 0.369 4.839 4.470 -0.000 0.000 0.269 52 S C -0.290 174.345 174.600 0.059 0.000 1.334 52 S CA -0.770 57.490 58.200 0.100 0.000 1.015 52 S CB 0.415 63.695 63.200 0.132 0.000 0.912 52 S HN 0.665 nan 8.310 nan 0.000 0.541 53 D N 1.248 121.673 120.400 0.041 0.000 2.357 53 D HA 0.052 4.692 4.640 -0.000 0.000 0.242 53 D C 0.423 176.728 176.300 0.008 0.000 1.153 53 D CA -0.095 53.921 54.000 0.027 0.000 0.918 53 D CB 0.368 41.183 40.800 0.025 0.000 1.181 53 D HN 0.703 nan 8.370 nan 0.000 0.435 54 M N 1.321 120.941 119.600 0.033 0.000 2.336 54 M HA -0.079 4.401 4.480 -0.000 0.000 0.371 54 M C -0.822 175.501 176.300 0.038 0.000 1.542 54 M CA 1.039 56.380 55.300 0.068 0.000 0.959 54 M CB -0.156 32.509 32.600 0.109 0.000 2.033 54 M HN 0.135 nan 8.290 nan 0.000 0.472 55 S N 5.401 121.060 115.700 -0.068 0.000 2.546 55 S HA 0.795 5.265 4.470 -0.000 0.000 0.274 55 S C -1.152 173.296 174.600 -0.253 0.000 1.121 55 S CA -0.731 57.302 58.200 -0.277 0.000 0.887 55 S CB 1.692 64.513 63.200 -0.631 0.000 1.094 55 S HN 0.661 nan 8.310 nan 0.000 0.474 56 F N -0.458 119.348 119.950 -0.240 0.000 2.593 56 F HA 0.902 5.428 4.527 -0.000 0.000 0.320 56 F C -0.142 175.653 175.800 -0.008 0.000 1.060 56 F CA -0.806 56.996 58.000 -0.330 0.000 0.940 56 F CB 0.738 39.198 39.000 -0.900 0.000 1.268 56 F HN 0.417 nan 8.300 nan 0.000 0.475 57 S N 0.626 116.465 115.700 0.231 0.000 2.713 57 S HA 0.259 4.729 4.470 -0.000 0.000 0.277 57 S C 0.888 175.484 174.600 -0.006 0.000 1.168 57 S CA -0.603 57.635 58.200 0.063 0.000 0.994 57 S CB 1.273 64.466 63.200 -0.012 0.000 1.054 57 S HN 0.840 nan 8.310 nan 0.000 0.555 58 K N 0.556 120.869 120.400 -0.145 0.000 2.504 58 K HA -0.079 4.241 4.320 -0.000 0.000 0.195 58 K C 0.233 176.574 176.600 -0.432 0.000 1.036 58 K CA 1.360 57.470 56.287 -0.295 0.000 0.984 58 K CB -0.313 32.042 32.500 -0.241 0.000 0.788 58 K HN 0.579 nan 8.250 nan 0.000 0.488 59 D N -0.888 119.356 120.400 -0.260 0.000 2.328 59 D HA -0.104 4.536 4.640 -0.000 0.000 0.221 59 D C -0.076 176.179 176.300 -0.075 0.000 1.072 59 D CA -0.168 53.711 54.000 -0.203 0.000 0.850 59 D CB -0.443 40.317 40.800 -0.066 0.000 0.922 59 D HN 0.538 nan 8.370 nan 0.000 0.516 60 W N -0.051 121.223 121.300 -0.044 0.000 0.999 60 W HA -0.292 4.368 4.660 -0.000 0.000 0.229 60 W C 0.605 176.906 176.519 -0.363 0.000 0.956 60 W CA 0.497 57.696 57.345 -0.244 0.000 0.366 60 W CB -2.106 27.194 29.460 -0.266 0.000 1.957 60 W HN 0.187 nan 8.180 nan 0.000 1.176 61 S N 0.871 116.569 115.700 -0.003 0.000 2.603 61 S HA 0.637 5.106 4.470 -0.000 0.000 0.268 61 S C -0.307 174.159 174.600 -0.225 0.000 1.317 61 S CA -0.500 57.667 58.200 -0.054 0.000 1.012 61 S CB 0.944 64.155 63.200 0.018 0.000 0.926 61 S HN 0.074 nan 8.310 nan 0.000 0.539 62 F N 1.102 120.880 119.950 -0.288 0.000 2.403 62 F HA 0.640 5.167 4.527 -0.000 0.000 0.326 62 F C 0.037 175.432 175.800 -0.675 0.000 1.081 62 F CA -0.640 57.056 58.000 -0.507 0.000 1.041 62 F CB 1.242 39.783 39.000 -0.764 0.000 1.234 62 F HN 0.780 nan 8.300 nan 0.000 0.503 63 Y N -0.289 119.884 120.300 -0.211 0.000 2.571 63 Y HA 0.809 5.359 4.550 -0.000 0.000 0.341 63 Y C -1.843 174.181 175.900 0.207 0.000 1.076 63 Y CA -1.748 56.334 58.100 -0.029 0.000 1.029 63 Y CB 1.204 39.629 38.460 -0.059 0.000 1.308 63 Y HN 0.376 nan 8.280 nan 0.000 0.461 64 I N 3.340 124.140 120.570 0.384 0.000 2.722 64 I HA 0.321 4.491 4.170 -0.000 0.000 0.295 64 I C -1.669 174.675 176.117 0.377 0.000 1.161 64 I CA -0.815 60.663 61.300 0.298 0.000 1.032 64 I CB 2.419 40.564 38.000 0.243 0.000 1.244 64 I HN 0.697 nan 8.210 nan 0.000 0.421 65 L N 5.604 127.043 121.223 0.360 0.000 2.276 65 L HA 0.702 5.042 4.340 -0.000 0.000 0.286 65 L C -0.007 176.996 176.870 0.222 0.000 1.024 65 L CA -0.103 54.941 54.840 0.341 0.000 0.826 65 L CB 1.134 43.370 42.059 0.295 0.000 1.211 65 L HN 0.683 nan 8.230 nan 0.000 0.422 66 A N 5.107 128.015 122.820 0.147 0.000 2.310 66 A HA 0.721 5.041 4.320 -0.000 0.000 0.299 66 A C -0.775 176.847 177.584 0.064 0.000 1.147 66 A CA -0.297 51.776 52.037 0.060 0.000 0.818 66 A CB 0.252 19.245 19.000 -0.012 0.000 1.096 66 A HN 0.907 nan 8.150 nan 0.000 0.495 67 H N -0.422 118.593 119.070 -0.092 0.000 3.046 67 H HA 0.805 5.361 4.556 -0.000 0.000 0.361 67 H C -1.620 173.630 175.328 -0.130 0.000 1.235 67 H CA -0.274 55.684 56.048 -0.150 0.000 1.146 67 H CB 1.512 31.189 29.762 -0.141 0.000 1.859 67 H HN 0.638 nan 8.280 nan 0.000 0.548 68 T N 0.644 115.115 114.554 -0.137 0.000 2.889 68 T HA 0.233 4.583 4.350 -0.000 0.000 0.315 68 T C -1.184 173.481 174.700 -0.059 0.000 1.291 68 T CA -0.672 61.346 62.100 -0.136 0.000 1.028 68 T CB 1.742 70.524 68.868 -0.144 0.000 1.235 68 T HN 0.675 nan 8.240 nan 0.000 0.491 69 E N 2.201 122.409 120.200 0.013 0.000 2.373 69 E HA 0.509 4.858 4.350 -0.000 0.000 0.267 69 E C -0.715 175.977 176.600 0.154 0.000 1.032 69 E CA -0.213 56.240 56.400 0.088 0.000 0.889 69 E CB 0.603 30.342 29.700 0.065 0.000 0.984 69 E HN 0.440 nan 8.360 nan 0.000 0.425 70 F N -1.408 118.451 119.950 -0.151 0.000 2.693 70 F HA 0.464 4.990 4.527 -0.000 0.000 0.309 70 F C -1.428 174.280 175.800 -0.155 0.000 1.129 70 F CA -1.295 56.586 58.000 -0.197 0.000 0.948 70 F CB 1.097 39.820 39.000 -0.462 0.000 1.315 70 F HN 0.103 nan 8.300 nan 0.000 0.447 71 T N 3.783 118.112 114.554 -0.374 0.000 2.833 71 T HA 0.502 4.852 4.350 -0.000 0.000 0.297 71 T C -2.915 171.534 174.700 -0.418 0.000 1.015 71 T CA -1.167 60.671 62.100 -0.437 0.000 0.963 71 T CB 1.358 70.133 68.868 -0.156 0.000 0.955 71 T HN 0.487 nan 8.240 nan 0.000 0.449 72 P HA 0.305 nan 4.420 nan 0.000 0.271 72 P C -0.243 177.091 177.300 0.057 0.000 1.218 72 P CA -0.153 62.854 63.100 -0.155 0.000 0.780 72 P CB 0.647 32.328 31.700 -0.031 0.000 0.901 73 T N -2.747 111.928 114.554 0.201 0.000 2.865 73 T HA 0.236 4.586 4.350 -0.000 0.000 0.294 73 T C 0.977 175.776 174.700 0.165 0.000 1.119 73 T CA -0.751 61.437 62.100 0.145 0.000 1.007 73 T CB 1.653 70.594 68.868 0.121 0.000 1.225 73 T HN 0.415 nan 8.240 nan 0.000 0.515 74 E N 0.205 120.468 120.200 0.104 0.000 2.171 74 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 74 E C 1.290 177.941 176.600 0.086 0.000 0.997 74 E CA 2.153 58.602 56.400 0.081 0.000 0.810 74 E CB -0.159 29.572 29.700 0.050 0.000 0.738 74 E HN 0.844 nan 8.360 nan 0.000 0.467 75 T N -1.962 112.647 114.554 0.093 0.000 2.955 75 T HA 0.095 4.445 4.350 -0.000 0.000 0.251 75 T C 0.245 174.991 174.700 0.076 0.000 1.002 75 T CA -0.442 61.699 62.100 0.068 0.000 0.970 75 T CB 0.254 69.148 68.868 0.044 0.000 1.091 75 T HN -0.107 nan 8.240 nan 0.000 0.495 76 D N 3.982 124.453 120.400 0.118 0.000 2.348 76 D HA 0.297 4.937 4.640 -0.000 0.000 0.253 76 D C 0.395 176.755 176.300 0.100 0.000 1.161 76 D CA 0.339 54.375 54.000 0.061 0.000 0.876 76 D CB 1.411 42.262 40.800 0.084 0.000 1.160 76 D HN 0.437 nan 8.370 nan 0.000 0.459 77 T N 0.215 114.754 114.554 -0.025 0.000 2.875 77 T HA 0.545 4.895 4.350 -0.000 0.000 0.284 77 T C -0.543 174.121 174.700 -0.061 0.000 0.995 77 T CA -0.567 61.593 62.100 0.100 0.000 1.060 77 T CB 0.596 69.524 68.868 0.100 0.000 0.967 77 T HN 0.167 nan 8.240 nan 0.000 0.476 78 Y N 0.791 121.321 120.300 0.383 0.000 2.499 78 Y HA 0.724 5.274 4.550 -0.000 0.000 0.347 78 Y C 0.328 176.382 175.900 0.256 0.000 0.987 78 Y CA -0.831 57.423 58.100 0.257 0.000 1.044 78 Y CB 2.424 40.967 38.460 0.138 0.000 1.245 78 Y HN 1.187 nan 8.280 nan 0.000 0.461 79 A N 0.724 123.671 122.820 0.212 0.000 2.602 79 A HA 0.740 5.060 4.320 -0.000 0.000 0.290 79 A C -1.900 175.649 177.584 -0.058 0.000 1.114 79 A CA -0.730 51.301 52.037 -0.012 0.000 0.683 79 A CB 1.328 20.118 19.000 -0.351 0.000 1.281 79 A HN 0.803 nan 8.150 nan 0.000 0.416 80 c N 0.626 119.156 118.600 -0.116 0.000 2.397 80 c HA 0.801 5.370 4.570 -0.000 0.000 0.325 80 c C -0.172 173.845 174.090 -0.122 0.000 1.201 80 c CA -0.458 55.815 56.329 -0.094 0.000 1.377 80 c CB 0.397 42.873 42.510 -0.057 0.000 2.038 80 c HN 0.885 nan 8.230 nan 0.000 0.457 81 R N 4.694 125.130 120.500 -0.106 0.000 2.343 81 R HA 0.767 5.107 4.340 -0.000 0.000 0.320 81 R C -1.648 174.599 176.300 -0.088 0.000 0.956 81 R CA -0.296 55.744 56.100 -0.100 0.000 0.836 81 R CB 1.258 31.505 30.300 -0.088 0.000 1.151 81 R HN 0.621 nan 8.270 nan 0.000 0.450 82 V N 5.066 124.928 119.914 -0.086 0.000 2.487 82 V HA 0.350 4.470 4.120 -0.000 0.000 0.298 82 V C -0.452 175.594 176.094 -0.080 0.000 1.028 82 V CA -0.765 61.474 62.300 -0.102 0.000 0.860 82 V CB 1.750 33.500 31.823 -0.121 0.000 0.991 82 V HN 0.678 nan 8.190 nan 0.000 0.427 83 K N 4.423 124.770 120.400 -0.088 0.000 2.307 83 K HA 0.507 4.827 4.320 -0.000 0.000 0.263 83 K C -1.260 175.318 176.600 -0.038 0.000 0.973 83 K CA -0.539 55.715 56.287 -0.055 0.000 0.846 83 K CB 0.865 33.330 32.500 -0.058 0.000 1.100 83 K HN 0.911 nan 8.250 nan 0.000 0.438 84 H N 3.042 122.040 119.070 -0.120 0.000 2.974 84 H HA 0.100 4.656 4.556 -0.000 0.000 0.366 84 H C -0.229 175.075 175.328 -0.041 0.000 1.155 84 H CA -0.451 55.525 56.048 -0.119 0.000 1.186 84 H CB 2.050 31.709 29.762 -0.172 0.000 1.799 84 H HN 0.718 nan 8.280 nan 0.000 0.541 85 D N 1.725 121.773 120.400 -0.587 0.000 2.228 85 D HA -0.156 4.484 4.640 -0.000 0.000 0.203 85 D C 1.781 178.003 176.300 -0.130 0.000 0.988 85 D CA 1.757 55.571 54.000 -0.310 0.000 0.864 85 D CB 0.150 40.764 40.800 -0.311 0.000 0.928 85 D HN 0.568 nan 8.370 nan 0.000 0.469 86 S N -0.756 114.941 115.700 -0.005 0.000 2.515 86 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 86 S C 0.977 175.643 174.600 0.110 0.000 0.987 86 S CA 0.191 58.485 58.200 0.156 0.000 0.936 86 S CB -0.022 63.379 63.200 0.336 0.000 0.766 86 S HN 0.112 nan 8.310 nan 0.000 0.528 87 M N 0.429 120.078 119.600 0.082 0.000 2.393 87 M HA 0.600 5.080 4.480 -0.000 0.000 0.316 87 M C 1.036 177.350 176.300 0.024 0.000 1.087 87 M CA -0.389 54.944 55.300 0.055 0.000 0.937 87 M CB 2.080 34.714 32.600 0.058 0.000 1.668 87 M HN 0.082 nan 8.290 nan 0.000 0.438 88 A N 1.819 124.651 122.820 0.020 0.000 1.877 88 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 88 A C 0.707 178.295 177.584 0.006 0.000 1.186 88 A CA 1.432 53.476 52.037 0.011 0.000 0.620 88 A CB 0.038 19.046 19.000 0.013 0.000 0.822 88 A HN 0.776 nan 8.150 nan 0.000 0.443 89 E N -0.536 119.670 120.200 0.010 0.000 2.256 89 E HA 0.457 4.807 4.350 -0.000 0.000 0.267 89 E C -2.745 173.856 176.600 0.002 0.000 0.892 89 E CA -2.380 54.023 56.400 0.005 0.000 0.775 89 E CB 0.784 30.489 29.700 0.008 0.000 1.207 89 E HN 0.056 nan 8.360 nan 0.000 0.420 90 P HA -0.017 nan 4.420 nan 0.000 0.267 90 P C -0.567 176.723 177.300 -0.016 0.000 1.201 90 P CA 0.304 63.394 63.100 -0.017 0.000 0.775 90 P CB 0.486 32.171 31.700 -0.026 0.000 0.854 91 K N 1.159 121.542 120.400 -0.027 0.000 2.274 91 K HA 0.438 4.758 4.320 -0.000 0.000 0.262 91 K C -0.976 175.588 176.600 -0.060 0.000 0.961 91 K CA -0.376 55.895 56.287 -0.027 0.000 0.833 91 K CB 0.726 33.218 32.500 -0.014 0.000 1.102 91 K HN 0.308 nan 8.250 nan 0.000 0.436 92 T N 3.260 117.767 114.554 -0.079 0.000 2.758 92 T HA 0.295 4.645 4.350 -0.000 0.000 0.285 92 T C -1.043 173.539 174.700 -0.196 0.000 0.981 92 T CA -0.739 61.249 62.100 -0.186 0.000 0.965 92 T CB 1.205 69.913 68.868 -0.267 0.000 0.927 92 T HN 0.449 nan 8.240 nan 0.000 0.448 93 V N 4.248 124.045 119.914 -0.195 0.000 2.555 93 V HA 0.677 4.797 4.120 -0.000 0.000 0.302 93 V C -1.616 174.381 176.094 -0.162 0.000 1.038 93 V CA -0.829 61.410 62.300 -0.101 0.000 0.887 93 V CB 0.981 32.822 31.823 0.030 0.000 0.991 93 V HN 0.796 nan 8.190 nan 0.000 0.434 94 Y N 4.210 124.579 120.300 0.116 0.000 2.310 94 Y HA 0.418 4.968 4.550 -0.000 0.000 0.326 94 Y C -0.020 176.018 175.900 0.230 0.000 1.151 94 Y CA -0.050 58.146 58.100 0.159 0.000 1.195 94 Y CB 1.159 39.688 38.460 0.116 0.000 1.210 94 Y HN 0.891 nan 8.280 nan 0.000 0.483 95 W N 5.034 126.482 121.300 0.247 0.000 2.308 95 W HA 0.138 4.798 4.660 -0.000 0.000 0.324 95 W C -0.631 176.011 176.519 0.205 0.000 1.387 95 W CA -0.385 57.077 57.345 0.195 0.000 1.250 95 W CB 0.293 29.863 29.460 0.185 0.000 1.257 95 W HN 0.404 nan 8.180 nan 0.000 0.554 96 D N 5.933 126.175 120.400 -0.263 0.000 2.408 96 D HA 0.147 4.787 4.640 -0.000 0.000 0.243 96 D C 1.224 177.091 176.300 -0.722 0.000 1.075 96 D CA -0.538 53.206 54.000 -0.427 0.000 0.832 96 D CB 1.238 41.960 40.800 -0.131 0.000 1.162 96 D HN 0.677 nan 8.370 nan 0.000 0.515 97 R N 2.232 122.159 120.500 -0.955 0.000 2.280 97 R HA 0.007 4.347 4.340 -0.000 0.000 0.207 97 R C -0.082 176.105 176.300 -0.189 0.000 1.043 97 R CA 0.698 56.378 56.100 -0.700 0.000 1.006 97 R CB 0.194 30.099 30.300 -0.658 0.000 0.885 97 R HN 0.138 nan 8.270 nan 0.000 0.467 98 D N 0.265 120.566 120.400 -0.166 0.000 2.339 98 D HA 0.168 4.808 4.640 -0.000 0.000 0.217 98 D C 0.550 176.839 176.300 -0.018 0.000 1.050 98 D CA 0.612 54.576 54.000 -0.061 0.000 0.856 98 D CB 0.351 41.114 40.800 -0.062 0.000 0.922 98 D HN 0.297 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.596 119.600 -0.006 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.321 55.300 0.034 0.000 0.988 99 M CB 0.000 32.615 32.600 0.025 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411