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 1qcb_1_G DATA FIRST_RESID 1 DATA SEQUENCE GASQFFKDNc NRTTASLVEG VELTKYISDI NNNTDGMYVV SSTGGVWRIS DATA SEQUENCE RAKDYPDNVM TAEMRKIAMA AVLSGMRVNM cASPASSPNV IWAIELEAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.886 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 A N -0.000 122.810 122.820 -0.016 0.000 2.586 2 A HA 0.495 4.815 4.320 0.000 0.000 0.231 2 A C 1.238 178.858 177.584 0.060 0.000 1.055 2 A CA 1.020 53.055 52.037 -0.004 0.000 0.756 2 A CB -0.446 18.629 19.000 0.125 0.000 0.988 2 A HN 2.209 nan 8.150 nan 0.000 0.509 3 S N 1.267 117.021 115.700 0.089 0.000 2.593 3 S HA 0.196 4.666 4.470 0.000 0.000 0.269 3 S C 0.848 175.562 174.600 0.190 0.000 1.334 3 S CA 0.095 58.377 58.200 0.137 0.000 1.015 3 S CB 1.065 64.368 63.200 0.172 0.000 0.912 3 S HN 0.753 nan 8.310 nan 0.000 0.541 4 Q N 0.486 120.381 119.800 0.159 0.000 2.124 4 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 4 Q C 1.496 177.600 176.000 0.174 0.000 0.977 4 Q CA 1.665 57.552 55.803 0.139 0.000 0.850 4 Q CB -0.690 28.115 28.738 0.112 0.000 0.901 4 Q HN 0.847 nan 8.270 nan 0.000 0.429 5 F N -0.349 119.651 119.950 0.083 0.000 2.065 5 F HA -0.247 4.280 4.527 0.000 0.000 0.298 5 F C 1.864 177.728 175.800 0.106 0.000 1.112 5 F CA 1.746 59.793 58.000 0.079 0.000 1.212 5 F CB -0.788 38.261 39.000 0.081 0.000 0.975 5 F HN 0.235 nan 8.300 nan 0.000 0.476 6 F N 1.176 121.126 119.950 -0.001 0.000 2.102 6 F HA -0.177 4.350 4.527 0.000 0.000 0.298 6 F C 2.386 178.126 175.800 -0.100 0.000 1.105 6 F CA 1.958 59.907 58.000 -0.086 0.000 1.239 6 F CB -0.518 38.492 39.000 0.017 0.000 0.991 6 F HN -0.148 nan 8.300 nan 0.000 0.474 7 K N 0.038 120.514 120.400 0.125 0.000 2.009 7 K HA -0.207 4.113 4.320 0.000 0.000 0.210 7 K C 1.740 178.286 176.600 -0.090 0.000 1.049 7 K CA 1.910 58.217 56.287 0.033 0.000 0.929 7 K CB -0.592 31.955 32.500 0.079 0.000 0.714 7 K HN 0.259 nan 8.250 nan 0.000 0.440 8 D N 0.643 120.988 120.400 -0.092 0.000 2.123 8 D HA -0.141 4.499 4.640 0.000 0.000 0.196 8 D C 1.611 177.788 176.300 -0.204 0.000 0.992 8 D CA 1.282 55.211 54.000 -0.119 0.000 0.833 8 D CB -0.583 40.164 40.800 -0.089 0.000 0.954 8 D HN 0.287 nan 8.370 nan 0.000 0.455 9 N N -0.509 117.982 118.700 -0.349 0.000 2.166 9 N HA -0.126 4.614 4.740 0.000 0.000 0.186 9 N C 1.863 177.197 175.510 -0.294 0.000 1.019 9 N CA 0.905 53.729 53.050 -0.376 0.000 0.856 9 N CB -0.126 38.031 38.487 -0.550 0.000 0.993 9 N HN 0.165 nan 8.380 nan 0.000 0.426 10 c N 1.312 119.706 118.600 -0.343 0.000 2.446 10 c HA 0.021 4.591 4.570 0.000 0.000 0.277 10 c C 1.873 175.894 174.090 -0.116 0.000 1.275 10 c CA 0.713 56.894 56.329 -0.248 0.000 1.727 10 c CB -1.381 40.942 42.510 -0.312 0.000 2.010 10 c HN 0.467 nan 8.230 nan 0.000 0.486 11 N N -0.309 118.330 118.700 -0.102 0.000 2.585 11 N HA -0.085 4.655 4.740 0.000 0.000 0.188 11 N C 1.687 177.171 175.510 -0.043 0.000 1.102 11 N CA 0.336 53.354 53.050 -0.053 0.000 0.920 11 N CB -0.151 38.312 38.487 -0.041 0.000 0.963 11 N HN 0.554 nan 8.380 nan 0.000 0.447 12 R N 0.614 121.077 120.500 -0.062 0.000 2.334 12 R HA 0.037 4.377 4.340 0.000 0.000 0.216 12 R C 0.503 176.789 176.300 -0.023 0.000 0.905 12 R CA 0.401 56.471 56.100 -0.049 0.000 1.064 12 R CB 0.374 30.628 30.300 -0.077 0.000 1.046 12 R HN 0.238 nan 8.270 nan 0.000 0.508 13 T N -4.438 110.119 114.554 0.005 0.000 2.762 13 T HA 0.126 4.476 4.350 0.000 0.000 0.272 13 T C 1.091 175.854 174.700 0.105 0.000 0.982 13 T CA -0.345 61.798 62.100 0.071 0.000 1.013 13 T CB 1.522 70.477 68.868 0.144 0.000 1.309 13 T HN 0.002 nan 8.240 nan 0.000 0.572 14 T N -1.935 112.738 114.554 0.198 0.000 3.129 14 T HA 0.505 4.855 4.350 0.000 0.000 0.251 14 T C 0.890 175.636 174.700 0.077 0.000 1.117 14 T CA -0.008 62.179 62.100 0.145 0.000 1.034 14 T CB -0.599 68.376 68.868 0.177 0.000 0.968 14 T HN 0.943 nan 8.240 nan 0.000 0.526 15 A N 1.314 124.188 122.820 0.091 0.000 2.272 15 A HA 0.707 5.027 4.320 0.000 0.000 0.275 15 A C 0.263 177.820 177.584 -0.044 0.000 1.096 15 A CA -0.693 51.285 52.037 -0.098 0.000 0.822 15 A CB 0.603 19.538 19.000 -0.109 0.000 1.088 15 A HN 0.441 nan 8.150 nan 0.000 0.495 16 S N -0.507 115.158 115.700 -0.057 0.000 2.537 16 S HA 0.525 4.995 4.470 0.000 0.000 0.301 16 S C -0.658 173.952 174.600 0.017 0.000 1.092 16 S CA -0.537 57.659 58.200 -0.007 0.000 1.048 16 S CB 1.367 64.573 63.200 0.009 0.000 1.053 16 S HN 0.713 nan 8.310 nan 0.000 0.501 17 L N 3.395 124.638 121.223 0.033 0.000 2.290 17 L HA 0.577 4.918 4.340 0.000 0.000 0.284 17 L C -1.139 175.780 176.870 0.082 0.000 1.078 17 L CA -0.002 54.878 54.840 0.067 0.000 0.815 17 L CB 0.633 42.731 42.059 0.066 0.000 1.162 17 L HN 0.474 nan 8.230 nan 0.000 0.435 18 V N 4.913 124.878 119.914 0.085 0.000 2.444 18 V HA 0.502 4.623 4.120 0.000 0.000 0.294 18 V C -0.243 175.861 176.094 0.016 0.000 1.022 18 V CA -0.727 61.606 62.300 0.056 0.000 0.850 18 V CB 1.315 33.163 31.823 0.043 0.000 0.992 18 V HN 0.801 nan 8.190 nan 0.000 0.426 19 E N 2.671 122.882 120.200 0.019 0.000 2.207 19 E HA 0.586 4.936 4.350 0.000 0.000 0.270 19 E C 0.879 177.463 176.600 -0.027 0.000 0.927 19 E CA -0.019 56.376 56.400 -0.008 0.000 0.799 19 E CB 1.729 31.439 29.700 0.017 0.000 1.172 19 E HN 1.077 nan 8.360 nan 0.000 0.404 20 G N 2.148 110.915 108.800 -0.055 0.000 2.356 20 G HA2 -0.239 3.721 3.960 0.000 0.000 0.296 20 G HA3 -0.239 3.721 3.960 0.000 0.000 0.296 20 G C 0.072 174.947 174.900 -0.042 0.000 1.022 20 G CA 0.438 45.509 45.100 -0.049 0.000 0.961 20 G HN 0.324 nan 8.290 nan 0.000 0.510 21 V N 0.066 119.937 119.914 -0.073 0.000 2.775 21 V HA 0.365 4.485 4.120 0.000 0.000 0.299 21 V C 0.513 176.579 176.094 -0.048 0.000 1.062 21 V CA -0.233 62.031 62.300 -0.060 0.000 1.063 21 V CB 1.735 33.461 31.823 -0.162 0.000 0.994 21 V HN 0.372 nan 8.190 nan 0.000 0.483 22 E N 4.251 124.450 120.200 -0.003 0.000 2.141 22 E HA 0.394 4.744 4.350 0.000 0.000 0.259 22 E C -1.012 175.608 176.600 0.033 0.000 0.883 22 E CA -0.372 56.030 56.400 0.004 0.000 0.744 22 E CB 1.677 31.385 29.700 0.013 0.000 1.150 22 E HN 0.492 nan 8.360 nan 0.000 0.420 23 L N 2.044 123.281 121.223 0.024 0.000 2.349 23 L HA 0.252 4.592 4.340 0.000 0.000 0.275 23 L C 1.499 178.408 176.870 0.066 0.000 1.115 23 L CA 0.014 54.894 54.840 0.067 0.000 0.820 23 L CB 0.683 42.777 42.059 0.058 0.000 1.135 23 L HN 0.515 nan 8.230 nan 0.000 0.445 24 T N -1.975 112.632 114.554 0.089 0.000 3.004 24 T HA 0.273 4.623 4.350 0.000 0.000 0.266 24 T C 0.388 175.143 174.700 0.092 0.000 0.986 24 T CA -0.283 61.861 62.100 0.074 0.000 0.902 24 T CB 0.297 69.202 68.868 0.061 0.000 1.118 24 T HN 0.431 nan 8.240 nan 0.000 0.522 25 K N 0.549 121.025 120.400 0.127 0.000 2.464 25 K HA 0.570 4.890 4.320 0.000 0.000 0.253 25 K C -2.317 174.422 176.600 0.231 0.000 0.933 25 K CA -0.882 55.493 56.287 0.148 0.000 0.801 25 K CB 2.539 35.105 32.500 0.110 0.000 1.271 25 K HN 0.138 nan 8.250 nan 0.000 0.430 26 Y N 3.203 123.548 120.300 0.073 0.000 2.361 26 Y HA 0.542 5.092 4.550 0.000 0.000 0.337 26 Y C -1.397 174.558 175.900 0.092 0.000 0.965 26 Y CA -1.035 57.114 58.100 0.082 0.000 1.091 26 Y CB 0.938 39.432 38.460 0.056 0.000 1.182 26 Y HN 0.471 nan 8.280 nan 0.000 0.450 27 I N 4.466 124.845 120.570 -0.318 0.000 2.545 27 I HA 0.422 4.592 4.170 0.000 0.000 0.292 27 I C -0.583 175.365 176.117 -0.281 0.000 1.040 27 I CA -0.820 60.362 61.300 -0.197 0.000 1.068 27 I CB 2.152 40.189 38.000 0.062 0.000 1.251 27 I HN 0.510 nan 8.210 nan 0.000 0.424 28 S N 4.273 119.871 115.700 -0.169 0.000 2.502 28 S HA 0.444 4.914 4.470 0.000 0.000 0.304 28 S C -1.409 173.189 174.600 -0.002 0.000 1.097 28 S CA -0.482 57.651 58.200 -0.111 0.000 1.045 28 S CB 0.981 64.119 63.200 -0.103 0.000 1.019 28 S HN 0.657 nan 8.310 nan 0.000 0.481 29 D N 3.851 124.278 120.400 0.046 0.000 2.736 29 D HA 0.270 4.910 4.640 0.000 0.000 0.243 29 D C 0.445 176.780 176.300 0.059 0.000 1.304 29 D CA -0.448 53.596 54.000 0.074 0.000 0.934 29 D CB 1.168 42.061 40.800 0.156 0.000 1.382 29 D HN 0.616 nan 8.370 nan 0.000 0.571 30 I N 0.118 120.709 120.570 0.035 0.000 3.976 30 I HA 0.328 4.498 4.170 0.000 0.000 0.337 30 I C 0.168 176.302 176.117 0.028 0.000 1.359 30 I CA -0.578 60.739 61.300 0.028 0.000 1.098 30 I CB 0.002 38.013 38.000 0.018 0.000 1.027 30 I HN -0.044 nan 8.210 nan 0.000 0.394 31 N N 3.266 121.984 118.700 0.030 0.000 2.458 31 N HA -0.028 4.712 4.740 0.000 0.000 0.258 31 N C 0.863 176.389 175.510 0.026 0.000 1.219 31 N CA 0.317 53.380 53.050 0.021 0.000 0.902 31 N CB 0.447 38.942 38.487 0.014 0.000 1.076 31 N HN 0.369 nan 8.380 nan 0.000 0.455 32 N N 2.090 120.801 118.700 0.019 0.000 2.106 32 N HA -0.258 4.482 4.740 0.000 0.000 0.200 32 N C 0.589 176.114 175.510 0.024 0.000 1.014 32 N CA 1.570 54.632 53.050 0.019 0.000 0.891 32 N CB 0.110 38.604 38.487 0.012 0.000 1.069 32 N HN 0.520 nan 8.380 nan 0.000 0.490 33 N N -0.709 118.003 118.700 0.020 0.000 2.395 33 N HA 0.001 4.741 4.740 0.000 0.000 0.175 33 N C 0.933 176.466 175.510 0.039 0.000 1.029 33 N CA 0.850 53.914 53.050 0.023 0.000 0.897 33 N CB -0.075 38.416 38.487 0.008 0.000 0.991 33 N HN 0.261 nan 8.380 nan 0.000 0.441 34 T N -0.046 114.532 114.554 0.041 0.000 3.122 34 T HA 0.017 4.367 4.350 0.000 0.000 0.250 34 T C 0.147 174.955 174.700 0.181 0.000 1.067 34 T CA -0.411 61.730 62.100 0.069 0.000 0.966 34 T CB -0.092 68.770 68.868 -0.009 0.000 1.002 34 T HN 0.033 nan 8.240 nan 0.000 0.542 35 D N 1.981 122.454 120.400 0.122 0.000 2.982 35 D HA 0.313 4.953 4.640 0.000 0.000 0.222 35 D C 0.675 177.043 176.300 0.114 0.000 1.124 35 D CA 1.744 55.807 54.000 0.105 0.000 0.810 35 D CB -0.384 40.452 40.800 0.059 0.000 1.152 35 D HN 0.523 nan 8.370 nan 0.000 0.538 36 G N 2.311 111.146 108.800 0.059 0.000 2.356 36 G HA2 0.296 4.256 3.960 0.000 0.000 0.288 36 G HA3 0.296 4.256 3.960 0.000 0.000 0.288 36 G C -1.526 173.148 174.900 -0.377 0.000 1.302 36 G CA -0.865 44.115 45.100 -0.199 0.000 0.887 36 G HN 0.294 nan 8.290 nan 0.000 0.521 37 M N 0.300 119.520 119.600 -0.634 0.000 2.311 37 M HA 0.633 5.113 4.480 0.000 0.000 0.325 37 M C -1.389 174.500 176.300 -0.684 0.000 1.061 37 M CA -0.674 54.338 55.300 -0.481 0.000 0.957 37 M CB 1.102 33.556 32.600 -0.243 0.000 1.646 37 M HN 0.585 nan 8.290 nan 0.000 0.434 38 Y N 0.874 121.132 120.300 -0.071 0.000 2.576 38 Y HA 0.794 5.344 4.550 0.000 0.000 0.346 38 Y C 0.092 176.035 175.900 0.072 0.000 1.018 38 Y CA -1.281 56.836 58.100 0.028 0.000 1.050 38 Y CB 1.664 40.132 38.460 0.013 0.000 1.280 38 Y HN 0.510 nan 8.280 nan 0.000 0.474 39 V N -1.003 119.124 119.914 0.355 0.000 2.914 39 V HA 0.943 5.064 4.120 0.000 0.000 0.314 39 V C -1.333 174.971 176.094 0.350 0.000 1.084 39 V CA -1.024 61.477 62.300 0.335 0.000 0.963 39 V CB 1.627 33.640 31.823 0.317 0.000 1.025 39 V HN 0.526 nan 8.190 nan 0.000 0.432 40 V N 2.756 122.836 119.914 0.275 0.000 2.638 40 V HA 0.649 4.769 4.120 0.000 0.000 0.306 40 V C 0.427 176.665 176.094 0.240 0.000 1.052 40 V CA 0.016 62.457 62.300 0.236 0.000 0.885 40 V CB 1.827 33.727 31.823 0.127 0.000 0.999 40 V HN 1.271 nan 8.190 nan 0.000 0.424 41 S N 2.333 118.218 115.700 0.308 0.000 2.655 41 S HA 0.228 4.698 4.470 0.000 0.000 0.265 41 S C 1.261 175.947 174.600 0.143 0.000 1.240 41 S CA 0.114 58.463 58.200 0.248 0.000 0.986 41 S CB 1.268 64.688 63.200 0.366 0.000 0.985 41 S HN 1.129 nan 8.310 nan 0.000 0.562 42 S N -0.955 114.808 115.700 0.106 0.000 2.603 42 S HA -0.015 4.455 4.470 0.000 0.000 0.229 42 S C 1.115 175.751 174.600 0.060 0.000 0.972 42 S CA 0.574 58.816 58.200 0.069 0.000 0.935 42 S CB -1.139 62.092 63.200 0.051 0.000 0.769 42 S HN 1.021 nan 8.310 nan 0.000 0.536 43 T N -4.144 110.456 114.554 0.076 0.000 3.145 43 T HA 0.585 4.935 4.350 0.000 0.000 0.281 43 T C 1.366 176.089 174.700 0.037 0.000 1.003 43 T CA 0.367 62.499 62.100 0.055 0.000 0.901 43 T CB 0.086 68.992 68.868 0.063 0.000 1.112 43 T HN 1.027 nan 8.240 nan 0.000 0.535 44 G N 0.761 109.586 108.800 0.041 0.000 2.205 44 G HA2 -0.120 3.840 3.960 0.000 0.000 0.261 44 G HA3 -0.120 3.840 3.960 0.000 0.000 0.261 44 G C 0.616 175.487 174.900 -0.049 0.000 0.980 44 G CA -0.145 44.957 45.100 0.002 0.000 0.632 44 G HN 1.108 nan 8.290 nan 0.000 0.533 45 G N -0.854 107.912 108.800 -0.057 0.000 2.554 45 G HA2 0.544 4.504 3.960 0.000 0.000 0.238 45 G HA3 0.544 4.504 3.960 0.000 0.000 0.238 45 G C -0.196 174.481 174.900 -0.371 0.000 1.259 45 G CA 0.556 45.455 45.100 -0.336 0.000 0.843 45 G HN 1.092 nan 8.290 nan 0.000 0.582 46 V N 2.079 121.613 119.914 -0.634 0.000 2.656 46 V HA 0.585 4.705 4.120 0.000 0.000 0.307 46 V C -0.743 175.074 176.094 -0.462 0.000 1.051 46 V CA -0.794 61.325 62.300 -0.302 0.000 0.893 46 V CB 1.980 33.697 31.823 -0.176 0.000 0.999 46 V HN 0.788 nan 8.190 nan 0.000 0.426 47 W N 2.783 124.145 121.300 0.104 0.000 2.936 47 W HA 0.595 5.255 4.660 0.000 0.000 0.338 47 W C -0.234 176.380 176.519 0.157 0.000 1.121 47 W CA -0.874 56.530 57.345 0.098 0.000 1.209 47 W CB 2.497 31.992 29.460 0.058 0.000 1.420 47 W HN 0.427 nan 8.180 nan 0.000 0.516 48 R N 2.320 123.020 120.500 0.334 0.000 2.346 48 R HA 0.546 4.886 4.340 0.000 0.000 0.311 48 R C -0.512 175.839 176.300 0.086 0.000 0.983 48 R CA -0.383 55.794 56.100 0.129 0.000 0.880 48 R CB 0.840 31.197 30.300 0.095 0.000 1.100 48 R HN 0.482 nan 8.270 nan 0.000 0.453 49 I N 3.281 123.837 120.570 -0.023 0.000 2.365 49 I HA 0.133 4.303 4.170 0.000 0.000 0.291 49 I C 0.291 176.411 176.117 0.005 0.000 1.004 49 I CA -0.479 60.838 61.300 0.029 0.000 1.311 49 I CB 1.836 39.856 38.000 0.034 0.000 1.401 49 I HN 0.673 nan 8.210 nan 0.000 0.491 50 S N 5.570 121.310 115.700 0.067 0.000 2.572 50 S HA 0.317 4.787 4.470 0.000 0.000 0.279 50 S C -0.006 174.614 174.600 0.033 0.000 1.341 50 S CA -0.435 57.810 58.200 0.074 0.000 1.043 50 S CB 0.816 64.097 63.200 0.135 0.000 0.887 50 S HN 0.401 nan 8.310 nan 0.000 0.516 51 R N 0.673 121.186 120.500 0.022 0.000 2.686 51 R HA 0.775 5.115 4.340 0.000 0.000 0.283 51 R C -1.244 175.063 176.300 0.012 0.000 0.978 51 R CA -0.764 55.341 56.100 0.010 0.000 0.897 51 R CB 1.495 31.790 30.300 -0.007 0.000 1.192 51 R HN 0.814 nan 8.270 nan 0.000 0.457 52 A N 3.050 125.875 122.820 0.008 0.000 2.486 52 A HA 0.423 4.743 4.320 0.000 0.000 0.300 52 A C -0.075 177.515 177.584 0.010 0.000 1.048 52 A CA -0.628 51.411 52.037 0.004 0.000 0.696 52 A CB 1.726 20.719 19.000 -0.011 0.000 1.278 52 A HN 0.765 nan 8.150 nan 0.000 0.405 53 K N 0.677 121.085 120.400 0.013 0.000 2.166 53 K HA 0.047 4.367 4.320 0.000 0.000 0.201 53 K C -0.304 176.317 176.600 0.033 0.000 1.052 53 K CA 0.769 57.069 56.287 0.022 0.000 0.969 53 K CB 0.131 32.642 32.500 0.019 0.000 0.761 53 K HN 0.805 nan 8.250 nan 0.000 0.459 54 D N -0.317 120.100 120.400 0.029 0.000 2.277 54 D HA 0.003 4.643 4.640 0.000 0.000 0.250 54 D C -0.828 175.506 176.300 0.056 0.000 1.032 54 D CA -0.372 53.659 54.000 0.052 0.000 0.947 54 D CB 0.800 41.624 40.800 0.040 0.000 1.159 54 D HN 0.025 nan 8.370 nan 0.000 0.460 55 Y N 2.413 122.711 120.300 -0.002 0.000 2.411 55 Y HA 0.134 4.684 4.550 0.000 0.000 0.333 55 Y C -1.279 174.617 175.900 -0.007 0.000 1.186 55 Y CA -0.995 57.104 58.100 -0.003 0.000 1.381 55 Y CB 0.937 39.396 38.460 -0.002 0.000 1.273 55 Y HN 0.201 nan 8.280 nan 0.000 0.546 56 P HA 0.030 nan 4.420 nan 0.000 0.245 56 P C 0.391 177.439 177.300 -0.420 0.000 1.199 56 P CA 0.602 63.027 63.100 -1.125 0.000 0.807 56 P CB 0.555 31.572 31.700 -1.138 0.000 1.002 57 D N 1.466 121.718 120.400 -0.246 0.000 2.221 57 D HA -0.153 4.487 4.640 0.000 0.000 0.204 57 D C 1.631 177.887 176.300 -0.074 0.000 0.982 57 D CA 1.036 54.957 54.000 -0.132 0.000 0.857 57 D CB -0.521 40.219 40.800 -0.100 0.000 0.934 57 D HN 0.344 nan 8.370 nan 0.000 0.475 58 N N 0.606 119.274 118.700 -0.054 0.000 2.364 58 N HA -0.123 4.617 4.740 0.000 0.000 0.183 58 N C 1.660 177.177 175.510 0.012 0.000 1.022 58 N CA 0.690 53.741 53.050 0.002 0.000 0.883 58 N CB -0.659 37.852 38.487 0.040 0.000 0.965 58 N HN 0.136 nan 8.380 nan 0.000 0.438 59 V N 0.842 120.751 119.914 -0.008 0.000 2.273 59 V HA -0.085 4.035 4.120 0.000 0.000 0.242 59 V C 2.403 178.500 176.094 0.005 0.000 1.035 59 V CA 1.483 63.792 62.300 0.016 0.000 1.013 59 V CB -0.543 31.294 31.823 0.023 0.000 0.652 59 V HN 0.105 nan 8.190 nan 0.000 0.452 60 M N 1.067 120.655 119.600 -0.021 0.000 2.149 60 M HA -0.165 4.315 4.480 0.000 0.000 0.261 60 M C 2.298 178.608 176.300 0.017 0.000 1.064 60 M CA 2.434 57.733 55.300 -0.002 0.000 1.102 60 M CB -1.114 31.476 32.600 -0.016 0.000 1.369 60 M HN 0.656 nan 8.290 nan 0.000 0.408 61 T N -2.371 112.190 114.554 0.013 0.000 2.821 61 T HA -0.012 4.338 4.350 0.000 0.000 0.267 61 T C 1.967 176.688 174.700 0.035 0.000 1.046 61 T CA 1.194 63.311 62.100 0.028 0.000 1.139 61 T CB -0.793 68.088 68.868 0.022 0.000 0.871 61 T HN 0.339 nan 8.240 nan 0.000 0.454 62 A N 1.884 124.722 122.820 0.031 0.000 1.933 62 A HA -0.078 4.242 4.320 0.000 0.000 0.218 62 A C 2.449 180.052 177.584 0.032 0.000 1.175 62 A CA 1.364 53.423 52.037 0.036 0.000 0.628 62 A CB -0.466 18.555 19.000 0.035 0.000 0.814 62 A HN 0.446 nan 8.150 nan 0.000 0.444 63 E N -0.283 119.934 120.200 0.028 0.000 2.152 63 E HA -0.095 4.255 4.350 0.000 0.000 0.192 63 E C 2.051 178.664 176.600 0.021 0.000 0.983 63 E CA 0.919 57.332 56.400 0.021 0.000 0.818 63 E CB -0.443 29.271 29.700 0.023 0.000 0.758 63 E HN 0.713 nan 8.360 nan 0.000 0.467 64 M N 0.207 119.827 119.600 0.034 0.000 2.117 64 M HA -0.147 4.333 4.480 0.000 0.000 0.262 64 M C 2.275 178.598 176.300 0.039 0.000 1.065 64 M CA 1.432 56.756 55.300 0.040 0.000 1.114 64 M CB -0.303 32.332 32.600 0.059 0.000 1.361 64 M HN 0.005 nan 8.290 nan 0.000 0.408 65 R N 0.421 120.954 120.500 0.056 0.000 2.081 65 R HA -0.105 4.235 4.340 0.000 0.000 0.235 65 R C 2.189 178.474 176.300 -0.025 0.000 1.131 65 R CA 1.231 57.382 56.100 0.085 0.000 0.960 65 R CB -0.340 30.040 30.300 0.133 0.000 0.856 65 R HN 0.430 nan 8.270 nan 0.000 0.436 66 K N 0.680 121.064 120.400 -0.026 0.000 2.026 66 K HA -0.104 4.216 4.320 0.000 0.000 0.208 66 K C 2.182 178.727 176.600 -0.090 0.000 1.048 66 K CA 1.326 57.575 56.287 -0.064 0.000 0.929 66 K CB -0.235 32.246 32.500 -0.031 0.000 0.713 66 K HN 0.146 nan 8.250 nan 0.000 0.439 67 I N 1.307 121.841 120.570 -0.059 0.000 2.163 67 I HA -0.321 3.849 4.170 0.000 0.000 0.243 67 I C 2.610 178.670 176.117 -0.094 0.000 1.085 67 I CA 1.284 62.545 61.300 -0.065 0.000 1.347 67 I CB -0.484 37.492 38.000 -0.041 0.000 1.044 67 I HN 0.187 nan 8.210 nan 0.000 0.408 68 A N 0.367 123.132 122.820 -0.092 0.000 1.877 68 A HA -0.274 4.046 4.320 0.000 0.000 0.216 68 A C 2.394 179.824 177.584 -0.256 0.000 1.186 68 A CA 2.002 53.977 52.037 -0.104 0.000 0.620 68 A CB -0.653 18.360 19.000 0.021 0.000 0.822 68 A HN 0.456 nan 8.150 nan 0.000 0.443 69 M N -0.466 118.854 119.600 -0.467 0.000 2.132 69 M HA -0.068 4.412 4.480 0.000 0.000 0.263 69 M C 2.256 178.392 176.300 -0.275 0.000 1.065 69 M CA 1.563 56.504 55.300 -0.599 0.000 1.122 69 M CB -0.228 31.977 32.600 -0.658 0.000 1.365 69 M HN 0.414 nan 8.290 nan 0.000 0.411 70 A N 0.422 123.130 122.820 -0.187 0.000 1.908 70 A HA -0.135 4.185 4.320 0.000 0.000 0.218 70 A C 2.312 179.839 177.584 -0.095 0.000 1.181 70 A CA 2.110 54.078 52.037 -0.115 0.000 0.627 70 A CB -1.308 17.640 19.000 -0.088 0.000 0.818 70 A HN 0.665 nan 8.150 nan 0.000 0.445 71 A N -0.637 122.124 122.820 -0.098 0.000 1.877 71 A HA -0.027 4.293 4.320 0.000 0.000 0.216 71 A C 2.231 179.782 177.584 -0.055 0.000 1.186 71 A CA 1.883 53.876 52.037 -0.072 0.000 0.620 71 A CB -1.008 17.949 19.000 -0.073 0.000 0.822 71 A HN 0.453 nan 8.150 nan 0.000 0.443 72 V N 0.030 119.907 119.914 -0.062 0.000 2.407 72 V HA -0.246 3.875 4.120 0.000 0.000 0.248 72 V C 2.519 178.598 176.094 -0.026 0.000 1.055 72 V CA 1.926 64.211 62.300 -0.025 0.000 1.049 72 V CB -0.732 31.089 31.823 -0.004 0.000 0.662 72 V HN 0.553 nan 8.190 nan 0.000 0.455 73 L N 0.510 121.703 121.223 -0.049 0.000 2.109 73 L HA -0.077 4.263 4.340 0.000 0.000 0.207 73 L C 2.495 179.348 176.870 -0.027 0.000 1.086 73 L CA 1.712 56.531 54.840 -0.035 0.000 0.760 73 L CB -0.473 41.558 42.059 -0.047 0.000 0.910 73 L HN 0.536 nan 8.230 nan 0.000 0.437 74 S N -1.386 114.294 115.700 -0.034 0.000 2.492 74 S HA 0.177 4.647 4.470 0.000 0.000 0.218 74 S C 1.545 176.131 174.600 -0.024 0.000 1.016 74 S CA 0.388 58.571 58.200 -0.028 0.000 0.916 74 S CB 0.671 63.850 63.200 -0.035 0.000 0.791 74 S HN 0.460 nan 8.310 nan 0.000 0.513 75 G N 1.392 110.178 108.800 -0.024 0.000 2.136 75 G HA2 -0.252 3.708 3.960 0.000 0.000 0.242 75 G HA3 -0.252 3.708 3.960 0.000 0.000 0.242 75 G C -0.041 174.843 174.900 -0.026 0.000 0.989 75 G CA 0.297 45.386 45.100 -0.018 0.000 0.682 75 G HN 0.504 nan 8.290 nan 0.000 0.522 76 M N 0.133 119.711 119.600 -0.036 0.000 2.233 76 M HA 0.448 4.928 4.480 0.000 0.000 0.350 76 M C 1.089 177.357 176.300 -0.054 0.000 1.176 76 M CA -0.165 55.108 55.300 -0.045 0.000 1.150 76 M CB 0.596 33.165 32.600 -0.052 0.000 1.530 76 M HN 0.259 nan 8.290 nan 0.000 0.459 77 R N 0.941 121.405 120.500 -0.059 0.000 2.577 77 R HA 0.614 4.954 4.340 0.000 0.000 0.269 77 R C -0.605 175.632 176.300 -0.105 0.000 1.084 77 R CA -0.645 55.412 56.100 -0.072 0.000 1.163 77 R CB 0.414 30.676 30.300 -0.064 0.000 1.100 77 R HN 0.577 nan 8.270 nan 0.000 0.547 78 V N -1.958 117.876 119.914 -0.132 0.000 3.130 78 V HA 0.634 4.754 4.120 0.000 0.000 0.310 78 V C -1.112 174.851 176.094 -0.218 0.000 1.158 78 V CA -1.146 61.044 62.300 -0.184 0.000 1.029 78 V CB 2.644 34.356 31.823 -0.183 0.000 1.057 78 V HN 0.658 nan 8.190 nan 0.000 0.436 79 N N 2.482 120.998 118.700 -0.307 0.000 2.314 79 N HA 0.713 5.453 4.740 0.000 0.000 0.294 79 N C -1.014 174.374 175.510 -0.204 0.000 1.029 79 N CA -0.363 52.507 53.050 -0.299 0.000 0.845 79 N CB 2.025 40.225 38.487 -0.479 0.000 1.321 79 N HN 0.767 nan 8.380 nan 0.000 0.481 80 M N 0.283 119.870 119.600 -0.021 0.000 2.724 80 M HA 0.441 4.921 4.480 0.000 0.000 0.310 80 M C -0.522 175.903 176.300 0.209 0.000 1.217 80 M CA -0.809 54.533 55.300 0.070 0.000 0.894 80 M CB 2.534 34.962 32.600 -0.287 0.000 1.719 80 M HN 0.454 nan 8.290 nan 0.000 0.479 81 c N 2.420 121.107 118.600 0.145 0.000 2.814 81 c HA 0.825 5.395 4.570 0.000 0.000 0.269 81 c C -0.295 173.787 174.090 -0.014 0.000 1.090 81 c CA -0.342 56.003 56.329 0.025 0.000 1.492 81 c CB -1.094 41.342 42.510 -0.124 0.000 1.825 81 c HN 0.827 nan 8.230 nan 0.000 0.442 82 A N 3.548 126.340 122.820 -0.048 0.000 2.325 82 A HA 0.769 5.089 4.320 0.000 0.000 0.333 82 A C 0.057 177.450 177.584 -0.318 0.000 1.155 82 A CA -0.175 51.784 52.037 -0.129 0.000 0.814 82 A CB 1.127 20.233 19.000 0.175 0.000 1.206 82 A HN 1.028 nan 8.150 nan 0.000 0.482 83 S N 2.393 117.693 115.700 -0.666 0.000 2.489 83 S HA 0.480 4.950 4.470 0.000 0.000 0.277 83 S C -1.681 172.724 174.600 -0.326 0.000 1.230 83 S CA -1.299 56.465 58.200 -0.726 0.000 1.053 83 S CB 0.735 63.176 63.200 -1.265 0.000 0.955 83 S HN 0.517 nan 8.310 nan 0.000 0.488 84 P HA 0.222 nan 4.420 nan 0.000 0.257 84 P C 0.752 177.997 177.300 -0.091 0.000 1.281 84 P CA 0.038 63.068 63.100 -0.116 0.000 0.826 84 P CB 0.037 31.691 31.700 -0.077 0.000 1.237 85 A N -0.403 122.360 122.820 -0.095 0.000 2.168 85 A HA 0.081 4.401 4.320 0.000 0.000 0.215 85 A C 1.149 178.716 177.584 -0.027 0.000 1.152 85 A CA 0.903 52.916 52.037 -0.041 0.000 0.716 85 A CB -0.371 18.624 19.000 -0.007 0.000 0.794 85 A HN 0.224 nan 8.150 nan 0.000 0.465 86 S N -1.851 113.823 115.700 -0.042 0.000 2.671 86 S HA 0.656 5.126 4.470 0.000 0.000 0.299 86 S C -0.531 174.045 174.600 -0.040 0.000 1.116 86 S CA -0.509 57.678 58.200 -0.021 0.000 0.912 86 S CB 1.836 65.040 63.200 0.007 0.000 1.130 86 S HN 0.121 nan 8.310 nan 0.000 0.501 87 S N 1.632 117.316 115.700 -0.028 0.000 2.733 87 S HA 0.599 5.069 4.470 0.000 0.000 0.294 87 S C -2.597 171.992 174.600 -0.018 0.000 1.149 87 S CA -1.068 57.101 58.200 -0.051 0.000 1.034 87 S CB 0.496 63.658 63.200 -0.062 0.000 1.015 87 S HN 0.461 nan 8.310 nan 0.000 0.486 88 P HA 0.294 nan 4.420 nan 0.000 0.271 88 P C -0.561 176.715 177.300 -0.040 0.000 1.233 88 P CA -0.511 62.559 63.100 -0.051 0.000 0.789 88 P CB 0.404 32.126 31.700 0.035 0.000 0.951 89 N N -0.104 118.516 118.700 -0.134 0.000 2.479 89 N HA 0.180 4.920 4.740 0.000 0.000 0.257 89 N C -0.690 174.865 175.510 0.074 0.000 1.232 89 N CA -0.184 52.822 53.050 -0.072 0.000 0.920 89 N CB 0.366 38.787 38.487 -0.110 0.000 1.105 89 N HN 0.124 nan 8.380 nan 0.000 0.444 90 V N 3.166 123.085 119.914 0.008 0.000 2.472 90 V HA 0.423 4.543 4.120 0.000 0.000 0.290 90 V C -0.139 175.936 176.094 -0.031 0.000 1.037 90 V CA -0.834 61.489 62.300 0.038 0.000 0.908 90 V CB 0.751 32.596 31.823 0.035 0.000 0.985 90 V HN 0.489 nan 8.190 nan 0.000 0.454 91 I N 7.294 127.922 120.570 0.097 0.000 2.379 91 I HA 0.123 4.293 4.170 0.000 0.000 0.290 91 I C 0.160 176.410 176.117 0.222 0.000 1.063 91 I CA 0.055 61.404 61.300 0.082 0.000 1.351 91 I CB 0.766 38.808 38.000 0.070 0.000 1.410 91 I HN 0.765 nan 8.210 nan 0.000 0.505 92 W N 5.318 126.636 121.300 0.032 0.000 2.996 92 W HA 0.427 5.087 4.660 0.000 0.000 0.270 92 W C 0.660 177.174 176.519 -0.008 0.000 1.280 92 W CA -0.407 56.939 57.345 0.001 0.000 1.549 92 W CB 0.080 29.528 29.460 -0.021 0.000 1.079 92 W HN 0.484 nan 8.180 nan 0.000 0.629 93 A N 0.283 123.245 122.820 0.237 0.000 2.577 93 A HA 0.631 4.951 4.320 0.000 0.000 0.297 93 A C -1.761 176.015 177.584 0.320 0.000 1.060 93 A CA -0.510 51.650 52.037 0.205 0.000 0.697 93 A CB 1.205 20.239 19.000 0.056 0.000 1.281 93 A HN 0.030 nan 8.150 nan 0.000 0.402 94 I N 0.563 121.326 120.570 0.321 0.000 2.722 94 I HA 0.622 4.793 4.170 0.000 0.000 0.295 94 I C -0.889 175.251 176.117 0.038 0.000 1.161 94 I CA -0.251 61.153 61.300 0.173 0.000 1.032 94 I CB 1.938 39.962 38.000 0.040 0.000 1.244 94 I HN 0.830 nan 8.210 nan 0.000 0.421 95 E N 7.095 127.099 120.200 -0.326 0.000 2.191 95 E HA 0.351 4.701 4.350 0.000 0.000 0.263 95 E C -1.881 174.548 176.600 -0.286 0.000 0.881 95 E CA -0.824 55.324 56.400 -0.419 0.000 0.757 95 E CB 1.864 30.974 29.700 -0.983 0.000 1.147 95 E HN 0.565 nan 8.360 nan 0.000 0.414 96 L N 4.510 125.634 121.223 -0.165 0.000 2.326 96 L HA 0.337 4.677 4.340 0.000 0.000 0.278 96 L C -0.799 175.998 176.870 -0.122 0.000 1.092 96 L CA 0.132 54.895 54.840 -0.128 0.000 0.810 96 L CB 0.997 43.005 42.059 -0.085 0.000 1.153 96 L HN 0.629 nan 8.230 nan 0.000 0.439 97 E N 3.742 123.875 120.200 -0.111 0.000 2.246 97 E HA 0.671 5.021 4.350 0.000 0.000 0.266 97 E C -0.699 175.861 176.600 -0.066 0.000 0.880 97 E CA -0.458 55.888 56.400 -0.091 0.000 0.762 97 E CB 1.626 31.263 29.700 -0.104 0.000 1.180 97 E HN 0.603 nan 8.360 nan 0.000 0.416 98 A N 3.424 126.213 122.820 -0.052 0.000 1.881 98 A HA 0.133 4.453 4.320 0.000 0.000 0.210 98 A C 0.274 177.838 177.584 -0.035 0.000 1.239 98 A CA 0.733 52.746 52.037 -0.040 0.000 0.629 98 A CB -0.374 18.605 19.000 -0.034 0.000 0.906 98 A HN 0.761 nan 8.150 nan 0.000 0.460 99 E N 0.000 120.181 120.200 -0.032 0.000 2.725 99 E HA 0.000 4.350 4.350 0.000 0.000 0.291 99 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 99 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440