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_H 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 0.000 176.207 176.117 0.150 0.000 1.063 1 I CA 0.000 61.350 61.300 0.084 0.000 1.566 1 I CB 0.000 38.029 38.000 0.048 0.000 1.214 2 Q N 2.944 122.849 119.800 0.174 0.000 2.299 2 Q HA 0.492 4.832 4.340 0.000 0.000 0.246 2 Q C -1.320 174.816 176.000 0.226 0.000 0.935 2 Q CA -0.600 55.356 55.803 0.256 0.000 0.887 2 Q CB 1.109 29.974 28.738 0.213 0.000 1.223 2 Q HN 0.386 nan 8.270 nan 0.000 0.439 3 K N 1.514 122.095 120.400 0.300 0.000 2.292 3 K HA 0.291 4.611 4.320 0.000 0.000 0.257 3 K C -0.485 176.256 176.600 0.234 0.000 0.940 3 K CA -0.559 55.863 56.287 0.225 0.000 0.811 3 K CB 1.919 34.544 32.500 0.208 0.000 1.120 3 K HN 0.745 nan 8.250 nan 0.000 0.428 4 T N 0.875 115.527 114.554 0.163 0.000 2.817 4 T HA 0.304 4.654 4.350 0.000 0.000 0.293 4 T C -2.167 172.584 174.700 0.084 0.000 0.964 4 T CA -1.958 60.221 62.100 0.131 0.000 1.085 4 T CB 0.530 69.462 68.868 0.108 0.000 0.921 4 T HN 0.249 nan 8.240 nan 0.000 0.502 5 P HA 0.096 nan 4.420 nan 0.000 0.265 5 P C -0.584 176.735 177.300 0.033 0.000 1.193 5 P CA -0.094 63.022 63.100 0.028 0.000 0.765 5 P CB 0.463 32.063 31.700 -0.166 0.000 0.823 6 Q N 2.444 122.273 119.800 0.048 0.000 2.241 6 Q HA 0.532 4.872 4.340 0.000 0.000 0.254 6 Q C -0.003 176.006 176.000 0.015 0.000 0.917 6 Q CA -0.408 55.411 55.803 0.026 0.000 0.919 6 Q CB 1.532 30.281 28.738 0.017 0.000 1.237 6 Q HN 0.457 nan 8.270 nan 0.000 0.434 7 I N 1.616 122.208 120.570 0.037 0.000 2.498 7 I HA 0.316 4.486 4.170 0.000 0.000 0.290 7 I C -0.251 175.941 176.117 0.125 0.000 1.032 7 I CA -0.537 60.800 61.300 0.061 0.000 1.073 7 I CB 1.940 39.961 38.000 0.034 0.000 1.251 7 I HN 0.264 nan 8.210 nan 0.000 0.426 8 Q N 4.826 124.758 119.800 0.220 0.000 2.356 8 Q HA 0.673 5.013 4.340 0.000 0.000 0.270 8 Q C -1.468 174.774 176.000 0.404 0.000 1.058 8 Q CA -0.876 55.119 55.803 0.321 0.000 0.802 8 Q CB 3.620 32.574 28.738 0.359 0.000 1.303 8 Q HN 0.406 nan 8.270 nan 0.000 0.444 9 V N 3.650 123.787 119.914 0.371 0.000 2.487 9 V HA 0.632 4.752 4.120 0.000 0.000 0.298 9 V C -1.102 175.270 176.094 0.464 0.000 1.028 9 V CA -0.667 61.789 62.300 0.261 0.000 0.860 9 V CB 0.508 32.448 31.823 0.194 0.000 0.991 9 V HN 0.769 nan 8.190 nan 0.000 0.427 10 Y N 1.689 122.080 120.300 0.152 0.000 2.741 10 Y HA 0.756 5.306 4.550 0.000 0.000 0.339 10 Y C -0.450 175.448 175.900 -0.003 0.000 1.226 10 Y CA -1.217 57.026 58.100 0.239 0.000 1.072 10 Y CB 0.965 39.532 38.460 0.178 0.000 1.331 10 Y HN 0.548 nan 8.280 nan 0.000 0.453 11 S N 0.853 116.673 115.700 0.201 0.000 2.593 11 S HA 0.479 4.949 4.470 0.000 0.000 0.297 11 S C 0.714 175.373 174.600 0.099 0.000 1.112 11 S CA -0.495 57.721 58.200 0.026 0.000 1.043 11 S CB 2.325 65.671 63.200 0.243 0.000 1.054 11 S HN 1.056 nan 8.310 nan 0.000 0.516 12 R N 0.995 121.465 120.500 -0.050 0.000 2.082 12 R HA -0.098 4.242 4.340 0.000 0.000 0.234 12 R C 0.303 176.477 176.300 -0.209 0.000 1.136 12 R CA 1.457 57.444 56.100 -0.188 0.000 0.935 12 R CB -0.339 29.716 30.300 -0.408 0.000 0.842 12 R HN 0.805 nan 8.270 nan 0.000 0.430 13 H N -0.227 118.899 119.070 0.092 0.000 2.544 13 H HA 0.311 4.867 4.556 0.000 0.000 0.342 13 H C -2.216 173.182 175.328 0.116 0.000 1.185 13 H CA -2.674 53.421 56.048 0.080 0.000 1.264 13 H CB 0.814 30.602 29.762 0.045 0.000 1.607 13 H HN 0.138 nan 8.280 nan 0.000 0.550 14 P HA 0.030 nan 4.420 nan 0.000 0.264 14 P C -2.322 175.090 177.300 0.187 0.000 1.193 14 P CA -0.831 62.380 63.100 0.184 0.000 0.763 14 P CB -0.167 31.609 31.700 0.126 0.000 0.810 15 P HA 0.227 nan 4.420 nan 0.000 0.279 15 P C -0.731 176.656 177.300 0.145 0.000 1.239 15 P CA 0.048 63.299 63.100 0.252 0.000 0.789 15 P CB 1.063 33.069 31.700 0.511 0.000 0.933 16 E N 1.987 122.234 120.200 0.078 0.000 2.378 16 E HA 0.144 4.494 4.350 0.000 0.000 0.282 16 E C -0.820 175.786 176.600 0.009 0.000 0.910 16 E CA -0.638 55.786 56.400 0.040 0.000 0.816 16 E CB 0.641 30.351 29.700 0.016 0.000 1.359 16 E HN 0.293 nan 8.360 nan 0.000 0.397 17 N N 1.986 120.706 118.700 0.034 0.000 2.301 17 N HA -0.020 4.720 4.740 0.000 0.000 0.267 17 N C 0.935 176.443 175.510 -0.004 0.000 1.304 17 N CA 1.902 54.967 53.050 0.027 0.000 0.851 17 N CB 0.830 39.344 38.487 0.045 0.000 1.070 17 N HN 0.911 nan 8.380 nan 0.000 0.483 18 G N 1.264 110.048 108.800 -0.025 0.000 2.159 18 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 18 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 18 G C 0.153 175.019 174.900 -0.055 0.000 0.977 18 G CA 0.042 45.122 45.100 -0.033 0.000 0.652 18 G HN 0.546 nan 8.290 nan 0.000 0.531 19 K N 1.072 121.423 120.400 -0.081 0.000 2.339 19 K HA 0.465 4.785 4.320 0.000 0.000 0.264 19 K C -2.614 173.896 176.600 -0.150 0.000 0.986 19 K CA -2.089 54.143 56.287 -0.092 0.000 0.866 19 K CB 1.892 34.351 32.500 -0.069 0.000 1.103 19 K HN -0.018 nan 8.250 nan 0.000 0.441 20 P HA 0.027 nan 4.420 nan 0.000 0.264 20 P C -0.484 176.736 177.300 -0.133 0.000 1.183 20 P CA 0.254 63.265 63.100 -0.149 0.000 0.763 20 P CB 0.541 32.194 31.700 -0.078 0.000 0.807 21 N N 1.929 120.535 118.700 -0.155 0.000 3.204 21 N HA 0.532 5.272 4.740 0.000 0.000 0.285 21 N C -1.594 174.042 175.510 0.210 0.000 1.536 21 N CA -0.569 52.488 53.050 0.011 0.000 0.832 21 N CB 1.145 39.541 38.487 -0.152 0.000 1.645 21 N HN 0.082 nan 8.380 nan 0.000 0.586 22 I N 1.357 122.100 120.570 0.287 0.000 2.498 22 I HA 0.372 4.542 4.170 0.000 0.000 0.290 22 I C -0.830 175.243 176.117 -0.072 0.000 1.032 22 I CA -0.702 60.691 61.300 0.155 0.000 1.073 22 I CB 2.118 40.145 38.000 0.045 0.000 1.251 22 I HN 0.314 nan 8.210 nan 0.000 0.426 23 L N 7.337 128.279 121.223 -0.468 0.000 2.272 23 L HA 0.517 4.857 4.340 0.000 0.000 0.289 23 L C -0.638 175.895 176.870 -0.561 0.000 1.032 23 L CA -0.010 54.262 54.840 -0.946 0.000 0.810 23 L CB 0.553 41.608 42.059 -1.673 0.000 1.205 23 L HN 0.483 nan 8.230 nan 0.000 0.422 24 N N 3.491 121.805 118.700 -0.644 0.000 2.430 24 N HA 0.359 5.099 4.740 0.000 0.000 0.292 24 N C -1.246 173.974 175.510 -0.483 0.000 1.051 24 N CA -0.298 52.399 53.050 -0.588 0.000 0.917 24 N CB 1.801 39.696 38.487 -0.986 0.000 1.164 24 N HN 0.593 nan 8.380 nan 0.000 0.484 25 c N 3.951 122.435 118.600 -0.194 0.000 2.316 25 c HA 0.436 5.006 4.570 0.000 0.000 0.324 25 c C -1.109 173.073 174.090 0.154 0.000 1.226 25 c CA -0.716 55.595 56.329 -0.030 0.000 1.450 25 c CB -1.234 41.251 42.510 -0.041 0.000 2.123 25 c HN 0.655 nan 8.230 nan 0.000 0.454 26 Y N 5.962 126.332 120.300 0.118 0.000 2.356 26 Y HA 0.655 5.205 4.550 0.000 0.000 0.334 26 Y C -0.650 175.362 175.900 0.188 0.000 0.958 26 Y CA -0.711 57.510 58.100 0.202 0.000 1.196 26 Y CB 1.217 39.880 38.460 0.339 0.000 1.137 26 Y HN 0.533 nan 8.280 nan 0.000 0.485 27 V N 6.297 126.213 119.914 0.003 0.000 2.384 27 V HA 0.621 4.741 4.120 0.000 0.000 0.287 27 V C -0.111 176.010 176.094 0.045 0.000 1.020 27 V CA -0.411 61.892 62.300 0.005 0.000 0.850 27 V CB 1.415 33.254 31.823 0.027 0.000 0.987 27 V HN 0.852 nan 8.190 nan 0.000 0.436 28 T N 0.963 115.519 114.554 0.004 0.000 2.887 28 T HA 0.562 4.912 4.350 0.000 0.000 0.292 28 T C -0.369 174.394 174.700 0.104 0.000 1.087 28 T CA -0.609 61.478 62.100 -0.021 0.000 1.009 28 T CB 1.985 70.687 68.868 -0.276 0.000 1.203 28 T HN 0.465 nan 8.240 nan 0.000 0.518 29 Q N -0.556 119.251 119.800 0.012 0.000 2.502 29 Q HA -0.143 4.197 4.340 0.000 0.000 0.273 29 Q C -0.533 175.534 176.000 0.111 0.000 1.127 29 Q CA 0.767 56.591 55.803 0.034 0.000 0.952 29 Q CB -2.629 26.133 28.738 0.039 0.000 1.333 29 Q HN 0.841 nan 8.270 nan 0.000 0.494 30 F N -1.395 118.607 119.950 0.087 0.000 2.507 30 F HA 0.830 5.357 4.527 0.000 0.000 0.327 30 F C -0.012 175.953 175.800 0.276 0.000 1.068 30 F CA -1.319 56.695 58.000 0.023 0.000 0.965 30 F CB 1.512 40.306 39.000 -0.343 0.000 1.192 30 F HN 0.063 nan 8.300 nan 0.000 0.476 31 H N 1.445 120.763 119.070 0.413 0.000 3.086 31 H HA 0.441 4.997 4.556 0.000 0.000 0.353 31 H C -3.103 172.520 175.328 0.492 0.000 1.134 31 H CA -1.803 54.506 56.048 0.435 0.000 1.248 31 H CB 2.795 32.734 29.762 0.296 0.000 1.878 31 H HN 0.502 nan 8.280 nan 0.000 0.527 32 P HA 0.102 nan 4.420 nan 0.000 0.273 32 P C -2.258 174.998 177.300 -0.074 0.000 1.250 32 P CA -1.309 61.448 63.100 -0.572 0.000 0.793 32 P CB 0.697 32.187 31.700 -0.350 0.000 1.011 33 P HA -0.102 nan 4.420 nan 0.000 0.223 33 P C 0.551 177.857 177.300 0.010 0.000 1.151 33 P CA 1.287 64.057 63.100 -0.550 0.000 0.787 33 P CB -0.451 30.442 31.700 -1.345 0.000 0.788 34 H N 0.359 119.379 119.070 -0.082 0.000 2.929 34 H HA 0.431 4.987 4.556 0.000 0.000 0.317 34 H C -0.338 174.996 175.328 0.010 0.000 1.031 34 H CA 0.304 56.321 56.048 -0.051 0.000 1.466 34 H CB -0.287 29.416 29.762 -0.098 0.000 1.482 34 H HN -0.058 nan 8.280 nan 0.000 0.561 35 I N 3.822 124.027 120.570 -0.608 0.000 2.841 35 I HA 0.236 4.406 4.170 0.000 0.000 0.298 35 I C -1.290 174.535 176.117 -0.487 0.000 1.304 35 I CA -0.629 60.387 61.300 -0.474 0.000 1.019 35 I CB 1.998 39.647 38.000 -0.584 0.000 1.282 35 I HN 0.688 nan 8.210 nan 0.000 0.432 36 E N 6.623 126.625 120.200 -0.330 0.000 2.165 36 E HA 0.570 4.920 4.350 0.000 0.000 0.266 36 E C -1.342 175.157 176.600 -0.167 0.000 0.889 36 E CA -0.412 55.856 56.400 -0.219 0.000 0.756 36 E CB 2.158 31.768 29.700 -0.150 0.000 1.131 36 E HN 0.341 nan 8.360 nan 0.000 0.411 37 I N 2.811 123.297 120.570 -0.140 0.000 2.436 37 I HA 0.250 4.420 4.170 0.000 0.000 0.289 37 I C -0.396 175.671 176.117 -0.084 0.000 1.010 37 I CA -0.541 60.692 61.300 -0.112 0.000 1.098 37 I CB 1.656 39.595 38.000 -0.102 0.000 1.266 37 I HN 0.327 nan 8.210 nan 0.000 0.434 38 Q N 6.389 126.142 119.800 -0.077 0.000 2.353 38 Q HA 0.626 4.966 4.340 0.000 0.000 0.268 38 Q C -1.141 174.821 176.000 -0.064 0.000 1.045 38 Q CA -0.742 55.022 55.803 -0.064 0.000 0.811 38 Q CB 3.087 31.791 28.738 -0.057 0.000 1.305 38 Q HN 0.542 nan 8.270 nan 0.000 0.447 39 M N 3.582 123.147 119.600 -0.058 0.000 2.300 39 M HA 0.492 4.972 4.480 0.000 0.000 0.348 39 M C -0.976 175.312 176.300 -0.020 0.000 1.151 39 M CA -0.539 54.731 55.300 -0.051 0.000 1.046 39 M CB 1.019 33.575 32.600 -0.074 0.000 1.647 39 M HN 0.384 nan 8.290 nan 0.000 0.451 40 L N 2.595 123.818 121.223 -0.001 0.000 2.346 40 L HA 0.617 4.957 4.340 0.000 0.000 0.274 40 L C -0.362 176.517 176.870 0.015 0.000 1.007 40 L CA -0.770 54.072 54.840 0.003 0.000 0.818 40 L CB 1.981 44.030 42.059 -0.016 0.000 1.284 40 L HN 0.626 nan 8.230 nan 0.000 0.424 41 K N 2.729 123.100 120.400 -0.049 0.000 2.358 41 K HA 0.292 4.612 4.320 0.000 0.000 0.260 41 K C -0.397 176.101 176.600 -0.170 0.000 0.956 41 K CA -0.524 55.615 56.287 -0.246 0.000 0.834 41 K CB 0.770 33.179 32.500 -0.151 0.000 1.102 41 K HN 0.662 nan 8.250 nan 0.000 0.431 42 N N 3.174 121.758 118.700 -0.194 0.000 2.708 42 N HA -0.234 4.506 4.740 0.000 0.000 0.251 42 N C 0.506 176.005 175.510 -0.018 0.000 1.017 42 N CA 1.540 54.545 53.050 -0.076 0.000 0.742 42 N CB -1.184 37.260 38.487 -0.071 0.000 0.943 42 N HN 1.110 nan 8.380 nan 0.000 0.539 43 G N -1.911 106.893 108.800 0.007 0.000 2.179 43 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 43 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 43 G C 0.060 174.963 174.900 0.004 0.000 0.977 43 G CA 0.824 45.941 45.100 0.027 0.000 0.641 43 G HN 0.477 nan 8.290 nan 0.000 0.533 44 K N 0.850 121.244 120.400 -0.010 0.000 2.244 44 K HA 0.511 4.831 4.320 0.000 0.000 0.260 44 K C 0.475 177.070 176.600 -0.009 0.000 0.951 44 K CA -0.765 55.517 56.287 -0.009 0.000 0.826 44 K CB 0.929 33.423 32.500 -0.009 0.000 1.108 44 K HN 0.028 nan 8.250 nan 0.000 0.433 45 K N 3.140 123.535 120.400 -0.009 0.000 2.477 45 K HA -0.067 4.253 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 0.633 56.913 56.287 -0.011 0.000 1.135 45 K CB -0.018 32.474 32.500 -0.014 0.000 0.854 45 K HN 0.575 nan 8.250 nan 0.000 0.484 46 I N 7.297 127.867 120.570 0.000 0.000 2.416 46 I HA 0.010 4.180 4.170 0.000 0.000 0.288 46 I C -0.766 175.345 176.117 -0.011 0.000 1.051 46 I CA -1.492 59.813 61.300 0.009 0.000 1.375 46 I CB 0.928 38.942 38.000 0.023 0.000 1.407 46 I HN 0.496 nan 8.210 nan 0.000 0.516 47 P HA -0.067 nan 4.420 nan 0.000 0.217 47 P C 0.473 177.756 177.300 -0.028 0.000 1.154 47 P CA 1.006 64.096 63.100 -0.016 0.000 0.841 47 P CB 0.330 32.025 31.700 -0.008 0.000 0.790 48 K N 0.897 121.278 120.400 -0.031 0.000 3.000 48 K HA 0.296 4.616 4.320 0.000 0.000 0.239 48 K C -0.593 175.958 176.600 -0.082 0.000 1.269 48 K CA -0.470 55.790 56.287 -0.046 0.000 1.220 48 K CB 0.388 32.868 32.500 -0.033 0.000 1.645 48 K HN -0.018 nan 8.250 nan 0.000 0.423 49 V N 1.896 121.755 119.914 -0.092 0.000 2.455 49 V HA 0.073 4.193 4.120 0.000 0.000 0.273 49 V C 0.530 176.518 176.094 -0.176 0.000 1.045 49 V CA -0.323 61.893 62.300 -0.140 0.000 0.976 49 V CB 0.889 32.646 31.823 -0.110 0.000 0.993 49 V HN 0.384 nan 8.190 nan 0.000 0.475 50 E N 4.137 124.147 120.200 -0.317 0.000 2.283 50 E HA 0.444 4.794 4.350 0.000 0.000 0.278 50 E C -0.623 175.836 176.600 -0.235 0.000 1.027 50 E CA -0.538 55.660 56.400 -0.338 0.000 0.843 50 E CB 1.464 30.818 29.700 -0.577 0.000 1.062 50 E HN 0.458 nan 8.360 nan 0.000 0.401 51 M N 2.225 121.780 119.600 -0.075 0.000 2.321 51 M HA 0.165 4.645 4.480 0.000 0.000 0.315 51 M C -0.541 175.797 176.300 0.063 0.000 1.052 51 M CA -0.456 54.849 55.300 0.008 0.000 0.936 51 M CB 1.880 34.476 32.600 -0.007 0.000 1.639 51 M HN 0.470 nan 8.290 nan 0.000 0.433 52 S N 2.021 117.788 115.700 0.111 0.000 2.593 52 S HA 0.369 4.839 4.470 0.000 0.000 0.269 52 S C -0.283 174.354 174.600 0.061 0.000 1.334 52 S CA -0.758 57.503 58.200 0.102 0.000 1.015 52 S CB 0.424 63.703 63.200 0.132 0.000 0.912 52 S HN 0.665 nan 8.310 nan 0.000 0.541 53 D N 1.187 121.613 120.400 0.042 0.000 2.357 53 D HA 0.062 4.702 4.640 0.000 0.000 0.242 53 D C 0.401 176.706 176.300 0.009 0.000 1.153 53 D CA -0.142 53.875 54.000 0.028 0.000 0.918 53 D CB 0.408 41.224 40.800 0.026 0.000 1.181 53 D HN 0.700 nan 8.370 nan 0.000 0.435 54 M N 1.313 120.934 119.600 0.035 0.000 2.336 54 M HA -0.074 4.406 4.480 0.000 0.000 0.371 54 M C -0.830 175.496 176.300 0.043 0.000 1.542 54 M CA 1.033 56.376 55.300 0.072 0.000 0.959 54 M CB -0.156 32.512 32.600 0.113 0.000 2.033 54 M HN 0.130 nan 8.290 nan 0.000 0.472 55 S N 5.403 121.065 115.700 -0.062 0.000 2.546 55 S HA 0.794 5.264 4.470 0.000 0.000 0.274 55 S C -1.159 173.284 174.600 -0.261 0.000 1.121 55 S CA -0.724 57.309 58.200 -0.278 0.000 0.887 55 S CB 1.684 64.502 63.200 -0.636 0.000 1.094 55 S HN 0.662 nan 8.310 nan 0.000 0.474 56 F N -0.447 119.354 119.950 -0.248 0.000 2.593 56 F HA 0.900 5.427 4.527 0.000 0.000 0.320 56 F C -0.152 175.644 175.800 -0.007 0.000 1.060 56 F CA -0.803 56.998 58.000 -0.333 0.000 0.940 56 F CB 0.752 39.208 39.000 -0.906 0.000 1.268 56 F HN 0.411 nan 8.300 nan 0.000 0.475 57 S N 0.611 116.450 115.700 0.232 0.000 2.707 57 S HA 0.259 4.729 4.470 0.000 0.000 0.276 57 S C 0.881 175.478 174.600 -0.006 0.000 1.179 57 S CA -0.615 57.623 58.200 0.064 0.000 0.992 57 S CB 1.307 64.501 63.200 -0.010 0.000 1.030 57 S HN 0.838 nan 8.310 nan 0.000 0.554 58 K N 0.548 120.860 120.400 -0.146 0.000 2.504 58 K HA -0.077 4.243 4.320 0.000 0.000 0.195 58 K C 0.240 176.579 176.600 -0.435 0.000 1.036 58 K CA 1.349 57.459 56.287 -0.296 0.000 0.984 58 K CB -0.303 32.050 32.500 -0.244 0.000 0.788 58 K HN 0.575 nan 8.250 nan 0.000 0.488 59 D N -0.874 119.369 120.400 -0.262 0.000 2.328 59 D HA -0.106 4.534 4.640 0.000 0.000 0.221 59 D C -0.081 176.176 176.300 -0.071 0.000 1.072 59 D CA -0.166 53.710 54.000 -0.206 0.000 0.850 59 D CB -0.438 40.321 40.800 -0.068 0.000 0.922 59 D HN 0.542 nan 8.370 nan 0.000 0.516 60 W N -0.090 121.187 121.300 -0.038 0.000 1.128 60 W HA -0.286 4.374 4.660 0.000 0.000 0.234 60 W C 0.558 176.862 176.519 -0.358 0.000 0.970 60 W CA 0.461 57.664 57.345 -0.236 0.000 0.378 60 W CB -2.097 27.207 29.460 -0.260 0.000 1.973 60 W HN 0.188 nan 8.180 nan 0.000 1.173 61 S N 0.783 116.482 115.700 -0.001 0.000 2.617 61 S HA 0.679 5.149 4.470 0.000 0.000 0.269 61 S C -0.341 174.127 174.600 -0.219 0.000 1.292 61 S CA -0.547 57.622 58.200 -0.052 0.000 1.010 61 S CB 1.036 64.249 63.200 0.021 0.000 0.944 61 S HN 0.072 nan 8.310 nan 0.000 0.536 62 F N 1.091 120.869 119.950 -0.286 0.000 2.403 62 F HA 0.643 5.170 4.527 0.000 0.000 0.326 62 F C 0.004 175.398 175.800 -0.677 0.000 1.081 62 F CA -0.651 57.048 58.000 -0.502 0.000 1.041 62 F CB 1.294 39.839 39.000 -0.757 0.000 1.234 62 F HN 0.781 nan 8.300 nan 0.000 0.503 63 Y N -0.223 119.949 120.300 -0.212 0.000 2.571 63 Y HA 0.812 5.362 4.550 0.000 0.000 0.341 63 Y C -1.849 174.174 175.900 0.205 0.000 1.076 63 Y CA -1.736 56.345 58.100 -0.031 0.000 1.029 63 Y CB 1.215 39.643 38.460 -0.054 0.000 1.308 63 Y HN 0.379 nan 8.280 nan 0.000 0.461 64 I N 3.334 124.138 120.570 0.389 0.000 2.722 64 I HA 0.327 4.497 4.170 0.000 0.000 0.295 64 I C -1.671 174.677 176.117 0.386 0.000 1.161 64 I CA -0.824 60.658 61.300 0.304 0.000 1.032 64 I CB 2.431 40.580 38.000 0.248 0.000 1.244 64 I HN 0.702 nan 8.210 nan 0.000 0.421 65 L N 5.532 126.974 121.223 0.364 0.000 2.294 65 L HA 0.714 5.054 4.340 0.000 0.000 0.283 65 L C -0.054 176.950 176.870 0.225 0.000 1.015 65 L CA -0.088 54.957 54.840 0.343 0.000 0.831 65 L CB 1.157 43.391 42.059 0.291 0.000 1.217 65 L HN 0.682 nan 8.230 nan 0.000 0.420 66 A N 5.080 127.991 122.820 0.151 0.000 2.306 66 A HA 0.735 5.055 4.320 0.000 0.000 0.314 66 A C -0.827 176.798 177.584 0.068 0.000 1.164 66 A CA -0.324 51.752 52.037 0.066 0.000 0.822 66 A CB 0.286 19.282 19.000 -0.007 0.000 1.130 66 A HN 0.906 nan 8.150 nan 0.000 0.496 67 H N -0.381 118.637 119.070 -0.087 0.000 3.012 67 H HA 0.803 5.359 4.556 0.000 0.000 0.367 67 H C -1.653 173.603 175.328 -0.120 0.000 1.211 67 H CA -0.325 55.638 56.048 -0.142 0.000 1.139 67 H CB 1.540 31.222 29.762 -0.134 0.000 1.838 67 H HN 0.616 nan 8.280 nan 0.000 0.550 68 T N 0.722 115.200 114.554 -0.127 0.000 2.923 68 T HA 0.228 4.578 4.350 0.000 0.000 0.311 68 T C -1.042 173.636 174.700 -0.036 0.000 1.183 68 T CA -0.632 61.394 62.100 -0.123 0.000 1.020 68 T CB 1.848 70.638 68.868 -0.130 0.000 1.165 68 T HN 0.685 nan 8.240 nan 0.000 0.482 69 E N 2.014 122.231 120.200 0.028 0.000 2.392 69 E HA 0.486 4.836 4.350 0.000 0.000 0.264 69 E C -0.696 176.000 176.600 0.161 0.000 1.024 69 E CA 0.071 56.528 56.400 0.095 0.000 0.903 69 E CB 0.448 30.186 29.700 0.064 0.000 0.963 69 E HN 0.431 nan 8.360 nan 0.000 0.432 70 F N -1.054 118.808 119.950 -0.146 0.000 2.719 70 F HA 0.436 4.963 4.527 0.000 0.000 0.309 70 F C -1.514 174.190 175.800 -0.159 0.000 1.138 70 F CA -1.120 56.764 58.000 -0.194 0.000 0.943 70 F CB 1.013 39.740 39.000 -0.453 0.000 1.304 70 F HN 0.127 nan 8.300 nan 0.000 0.445 71 T N 3.922 118.232 114.554 -0.406 0.000 2.786 71 T HA 0.563 4.913 4.350 0.000 0.000 0.283 71 T C -2.918 171.516 174.700 -0.443 0.000 0.992 71 T CA -1.260 60.554 62.100 -0.476 0.000 0.954 71 T CB 1.521 70.284 68.868 -0.174 0.000 0.934 71 T HN 0.507 nan 8.240 nan 0.000 0.440 72 P HA 0.364 nan 4.420 nan 0.000 0.275 72 P C -0.398 176.951 177.300 0.081 0.000 1.228 72 P CA -0.275 62.764 63.100 -0.102 0.000 0.786 72 P CB 0.720 32.445 31.700 0.041 0.000 0.927 73 T N -2.813 111.873 114.554 0.219 0.000 2.883 73 T HA 0.233 4.583 4.350 0.000 0.000 0.296 73 T C 0.969 175.771 174.700 0.171 0.000 1.117 73 T CA -0.759 61.433 62.100 0.153 0.000 1.006 73 T CB 1.644 70.588 68.868 0.127 0.000 1.191 73 T HN 0.435 nan 8.240 nan 0.000 0.508 74 E N -0.048 120.217 120.200 0.108 0.000 2.233 74 E HA -0.247 4.103 4.350 0.000 0.000 0.199 74 E C 1.533 178.186 176.600 0.089 0.000 1.004 74 E CA 1.988 58.438 56.400 0.084 0.000 0.819 74 E CB -0.023 29.709 29.700 0.053 0.000 0.738 74 E HN 0.790 nan 8.360 nan 0.000 0.478 75 T N -1.489 113.124 114.554 0.099 0.000 2.978 75 T HA 0.023 4.373 4.350 0.000 0.000 0.248 75 T C 0.138 174.885 174.700 0.078 0.000 1.018 75 T CA -0.343 61.799 62.100 0.071 0.000 1.026 75 T CB 0.271 69.168 68.868 0.049 0.000 1.032 75 T HN -0.106 nan 8.240 nan 0.000 0.485 76 D N 3.287 123.762 120.400 0.125 0.000 2.308 76 D HA 0.312 4.952 4.640 0.000 0.000 0.251 76 D C 0.234 176.598 176.300 0.106 0.000 1.127 76 D CA 0.267 54.307 54.000 0.067 0.000 0.876 76 D CB 1.664 42.516 40.800 0.086 0.000 1.176 76 D HN 0.513 nan 8.370 nan 0.000 0.446 77 T N 0.052 114.592 114.554 -0.024 0.000 2.875 77 T HA 0.551 4.901 4.350 0.000 0.000 0.284 77 T C -0.568 174.098 174.700 -0.057 0.000 0.995 77 T CA -0.551 61.609 62.100 0.100 0.000 1.060 77 T CB 0.579 69.508 68.868 0.101 0.000 0.967 77 T HN 0.166 nan 8.240 nan 0.000 0.476 78 Y N 0.834 121.361 120.300 0.378 0.000 2.485 78 Y HA 0.727 5.277 4.550 0.000 0.000 0.345 78 Y C 0.332 176.380 175.900 0.247 0.000 0.998 78 Y CA -0.829 57.420 58.100 0.250 0.000 1.059 78 Y CB 2.416 40.948 38.460 0.119 0.000 1.234 78 Y HN 1.186 nan 8.280 nan 0.000 0.461 79 A N 0.738 123.680 122.820 0.203 0.000 2.602 79 A HA 0.739 5.059 4.320 0.000 0.000 0.290 79 A C -1.896 175.651 177.584 -0.062 0.000 1.114 79 A CA -0.731 51.295 52.037 -0.018 0.000 0.683 79 A CB 1.323 20.110 19.000 -0.354 0.000 1.281 79 A HN 0.805 nan 8.150 nan 0.000 0.416 80 c N 0.624 119.153 118.600 -0.118 0.000 2.431 80 c HA 0.806 5.376 4.570 0.000 0.000 0.321 80 c C -0.179 173.838 174.090 -0.122 0.000 1.202 80 c CA -0.462 55.810 56.329 -0.095 0.000 1.398 80 c CB 0.455 42.930 42.510 -0.059 0.000 2.047 80 c HN 0.888 nan 8.230 nan 0.000 0.465 81 R N 4.736 125.173 120.500 -0.105 0.000 2.343 81 R HA 0.757 5.097 4.340 0.000 0.000 0.320 81 R C -1.656 174.592 176.300 -0.087 0.000 0.956 81 R CA -0.296 55.744 56.100 -0.099 0.000 0.836 81 R CB 1.247 31.495 30.300 -0.087 0.000 1.151 81 R HN 0.625 nan 8.270 nan 0.000 0.450 82 V N 5.095 124.959 119.914 -0.084 0.000 2.448 82 V HA 0.351 4.471 4.120 0.000 0.000 0.295 82 V C -0.402 175.645 176.094 -0.078 0.000 1.025 82 V CA -0.748 61.492 62.300 -0.100 0.000 0.859 82 V CB 1.718 33.471 31.823 -0.118 0.000 0.988 82 V HN 0.673 nan 8.190 nan 0.000 0.431 83 K N 4.480 124.829 120.400 -0.086 0.000 2.307 83 K HA 0.498 4.818 4.320 0.000 0.000 0.263 83 K C -1.254 175.324 176.600 -0.036 0.000 0.973 83 K CA -0.534 55.721 56.287 -0.053 0.000 0.846 83 K CB 0.861 33.327 32.500 -0.055 0.000 1.100 83 K HN 0.915 nan 8.250 nan 0.000 0.438 84 H N 3.094 122.093 119.070 -0.119 0.000 2.974 84 H HA 0.101 4.657 4.556 0.000 0.000 0.366 84 H C -0.212 175.090 175.328 -0.042 0.000 1.155 84 H CA -0.456 55.519 56.048 -0.120 0.000 1.186 84 H CB 2.047 31.704 29.762 -0.175 0.000 1.799 84 H HN 0.717 nan 8.280 nan 0.000 0.541 85 D N 1.751 121.794 120.400 -0.595 0.000 2.228 85 D HA -0.158 4.482 4.640 0.000 0.000 0.203 85 D C 1.785 177.996 176.300 -0.147 0.000 0.988 85 D CA 1.787 55.594 54.000 -0.322 0.000 0.864 85 D CB 0.144 40.753 40.800 -0.318 0.000 0.928 85 D HN 0.571 nan 8.370 nan 0.000 0.469 86 S N -0.769 114.909 115.700 -0.036 0.000 2.515 86 S HA -0.034 4.436 4.470 0.000 0.000 0.231 86 S C 0.983 175.644 174.600 0.102 0.000 0.987 86 S CA 0.196 58.480 58.200 0.141 0.000 0.936 86 S CB -0.017 63.378 63.200 0.325 0.000 0.766 86 S HN 0.115 nan 8.310 nan 0.000 0.528 87 M N 0.421 120.066 119.600 0.074 0.000 2.393 87 M HA 0.600 5.080 4.480 0.000 0.000 0.316 87 M C 1.037 177.350 176.300 0.022 0.000 1.087 87 M CA -0.390 54.941 55.300 0.051 0.000 0.937 87 M CB 2.076 34.709 32.600 0.056 0.000 1.668 87 M HN 0.083 nan 8.290 nan 0.000 0.438 88 A N 1.899 124.730 122.820 0.019 0.000 1.877 88 A HA -0.006 4.315 4.320 0.000 0.000 0.216 88 A C 0.663 178.250 177.584 0.005 0.000 1.186 88 A CA 1.389 53.431 52.037 0.009 0.000 0.620 88 A CB 0.033 19.040 19.000 0.012 0.000 0.822 88 A HN 0.784 nan 8.150 nan 0.000 0.443 89 E N -0.470 119.735 120.200 0.009 0.000 2.256 89 E HA 0.452 4.802 4.350 0.000 0.000 0.267 89 E C -2.783 173.818 176.600 0.002 0.000 0.892 89 E CA -2.383 54.019 56.400 0.005 0.000 0.775 89 E CB 0.737 30.442 29.700 0.008 0.000 1.207 89 E HN 0.052 nan 8.360 nan 0.000 0.420 90 P HA -0.012 nan 4.420 nan 0.000 0.266 90 P C -0.569 176.722 177.300 -0.016 0.000 1.193 90 P CA 0.266 63.356 63.100 -0.017 0.000 0.770 90 P CB 0.490 32.175 31.700 -0.025 0.000 0.836 91 K N 1.175 121.559 120.400 -0.026 0.000 2.274 91 K HA 0.443 4.763 4.320 0.000 0.000 0.262 91 K C -0.982 175.582 176.600 -0.060 0.000 0.961 91 K CA -0.375 55.896 56.287 -0.027 0.000 0.833 91 K CB 0.730 33.222 32.500 -0.014 0.000 1.102 91 K HN 0.311 nan 8.250 nan 0.000 0.436 92 T N 3.215 117.721 114.554 -0.079 0.000 2.771 92 T HA 0.311 4.661 4.350 0.000 0.000 0.281 92 T C -1.050 173.533 174.700 -0.195 0.000 0.982 92 T CA -0.753 61.236 62.100 -0.186 0.000 0.978 92 T CB 1.232 69.942 68.868 -0.263 0.000 0.930 92 T HN 0.450 nan 8.240 nan 0.000 0.447 93 V N 4.050 123.844 119.914 -0.200 0.000 2.555 93 V HA 0.674 4.794 4.120 0.000 0.000 0.302 93 V C -1.636 174.360 176.094 -0.164 0.000 1.038 93 V CA -0.854 61.383 62.300 -0.104 0.000 0.887 93 V CB 0.982 32.822 31.823 0.028 0.000 0.991 93 V HN 0.797 nan 8.190 nan 0.000 0.434 94 Y N 4.260 124.628 120.300 0.113 0.000 2.310 94 Y HA 0.416 4.966 4.550 0.000 0.000 0.326 94 Y C -0.001 176.034 175.900 0.225 0.000 1.151 94 Y CA -0.032 58.161 58.100 0.156 0.000 1.195 94 Y CB 1.156 39.683 38.460 0.112 0.000 1.210 94 Y HN 0.894 nan 8.280 nan 0.000 0.483 95 W N 5.163 126.607 121.300 0.239 0.000 2.308 95 W HA 0.132 4.792 4.660 0.000 0.000 0.324 95 W C -0.618 176.021 176.519 0.199 0.000 1.387 95 W CA -0.395 57.062 57.345 0.186 0.000 1.250 95 W CB 0.276 29.837 29.460 0.168 0.000 1.257 95 W HN 0.407 nan 8.180 nan 0.000 0.554 96 D N 5.979 126.215 120.400 -0.273 0.000 2.408 96 D HA 0.147 4.787 4.640 0.000 0.000 0.243 96 D C 1.221 177.086 176.300 -0.725 0.000 1.075 96 D CA -0.537 53.203 54.000 -0.434 0.000 0.832 96 D CB 1.229 41.949 40.800 -0.133 0.000 1.162 96 D HN 0.678 nan 8.370 nan 0.000 0.515 97 R N 2.223 122.152 120.500 -0.953 0.000 2.280 97 R HA 0.014 4.354 4.340 0.000 0.000 0.207 97 R C -0.096 176.094 176.300 -0.183 0.000 1.043 97 R CA 0.669 56.358 56.100 -0.686 0.000 1.006 97 R CB 0.203 30.119 30.300 -0.641 0.000 0.885 97 R HN 0.135 nan 8.270 nan 0.000 0.467 98 D N 0.282 120.584 120.400 -0.163 0.000 2.339 98 D HA 0.170 4.810 4.640 0.000 0.000 0.217 98 D C 0.544 176.834 176.300 -0.016 0.000 1.050 98 D CA 0.604 54.569 54.000 -0.059 0.000 0.856 98 D CB 0.356 41.120 40.800 -0.060 0.000 0.922 98 D HN 0.295 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.597 119.600 -0.004 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.322 55.300 0.036 0.000 0.988 99 M CB 0.000 32.615 32.600 0.026 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411