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 1tii_1_E DATA FIRST_RESID 1 DATA SEQUENCE GASQFFKDNc NRTTASLVEG VELTKYISDI NNNTDGMYVV SSTGGVWRIS DATA SEQUENCE RAKDYPDNVM TAEMRKIAMA AVLSGMRVNM cASPASSPNV IWAIELEA 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 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 A N 0.094 122.931 122.820 0.028 0.000 2.531 2 A HA 0.545 4.865 4.320 0.000 0.000 0.236 2 A C 1.222 178.867 177.584 0.103 0.000 1.062 2 A CA 0.874 52.955 52.037 0.073 0.000 0.760 2 A CB -0.296 18.856 19.000 0.252 0.000 0.995 2 A HN 2.216 nan 8.150 nan 0.000 0.501 3 S N 1.493 117.266 115.700 0.121 0.000 2.593 3 S HA 0.149 4.619 4.470 0.000 0.000 0.269 3 S C 0.904 175.624 174.600 0.199 0.000 1.334 3 S CA 0.159 58.445 58.200 0.143 0.000 1.015 3 S CB 0.966 64.261 63.200 0.159 0.000 0.912 3 S HN 0.757 nan 8.310 nan 0.000 0.541 4 Q N 0.774 120.670 119.800 0.159 0.000 2.096 4 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 4 Q C 1.569 177.676 176.000 0.179 0.000 0.982 4 Q CA 1.992 57.879 55.803 0.140 0.000 0.850 4 Q CB -0.741 28.062 28.738 0.110 0.000 0.901 4 Q HN 0.867 nan 8.270 nan 0.000 0.422 5 F N -0.405 119.591 119.950 0.077 0.000 2.065 5 F HA -0.250 4.277 4.527 0.000 0.000 0.298 5 F C 1.886 177.747 175.800 0.101 0.000 1.112 5 F CA 1.829 59.873 58.000 0.074 0.000 1.212 5 F CB -0.662 38.383 39.000 0.075 0.000 0.975 5 F HN 0.236 nan 8.300 nan 0.000 0.476 6 F N 1.163 121.177 119.950 0.107 0.000 2.134 6 F HA -0.166 4.362 4.527 0.000 0.000 0.299 6 F C 2.359 178.123 175.800 -0.061 0.000 1.097 6 F CA 2.005 60.002 58.000 -0.007 0.000 1.264 6 F CB -0.577 38.465 39.000 0.070 0.000 1.001 6 F HN -0.121 nan 8.300 nan 0.000 0.479 7 K N 0.048 120.508 120.400 0.100 0.000 2.032 7 K HA -0.191 4.129 4.320 0.000 0.000 0.209 7 K C 1.810 178.345 176.600 -0.108 0.000 1.048 7 K CA 1.764 58.052 56.287 0.002 0.000 0.927 7 K CB -0.309 32.232 32.500 0.069 0.000 0.712 7 K HN 0.261 nan 8.250 nan 0.000 0.441 8 D N 0.548 120.882 120.400 -0.111 0.000 2.084 8 D HA -0.143 4.497 4.640 0.000 0.000 0.194 8 D C 1.610 177.780 176.300 -0.218 0.000 0.990 8 D CA 1.049 54.966 54.000 -0.139 0.000 0.826 8 D CB -0.525 40.205 40.800 -0.116 0.000 0.971 8 D HN 0.164 nan 8.370 nan 0.000 0.453 9 N N 0.587 119.076 118.700 -0.353 0.000 2.094 9 N HA -0.159 4.581 4.740 0.000 0.000 0.191 9 N C 2.049 177.388 175.510 -0.285 0.000 1.023 9 N CA 0.697 53.528 53.050 -0.366 0.000 0.857 9 N CB -1.000 37.183 38.487 -0.507 0.000 1.013 9 N HN 0.260 nan 8.380 nan 0.000 0.426 10 c N 1.391 119.781 118.600 -0.350 0.000 2.476 10 c HA 0.047 4.617 4.570 0.000 0.000 0.278 10 c C 2.021 176.033 174.090 -0.131 0.000 1.274 10 c CA 0.386 56.561 56.329 -0.256 0.000 1.713 10 c CB -1.486 40.813 42.510 -0.350 0.000 2.039 10 c HN 0.470 nan 8.230 nan 0.000 0.484 11 N N -0.115 118.510 118.700 -0.124 0.000 2.609 11 N HA -0.070 4.670 4.740 0.000 0.000 0.190 11 N C 1.900 177.375 175.510 -0.058 0.000 1.157 11 N CA 0.026 53.035 53.050 -0.069 0.000 0.918 11 N CB -0.090 38.365 38.487 -0.055 0.000 0.978 11 N HN 0.478 nan 8.380 nan 0.000 0.448 12 R N 1.365 121.819 120.500 -0.076 0.000 2.156 12 R HA 0.015 4.355 4.340 0.000 0.000 0.207 12 R C 0.640 176.921 176.300 -0.032 0.000 1.040 12 R CA 0.899 56.962 56.100 -0.063 0.000 1.013 12 R CB -0.317 29.927 30.300 -0.095 0.000 0.931 12 R HN 0.160 nan 8.270 nan 0.000 0.465 13 T N -1.893 112.653 114.554 -0.013 0.000 2.888 13 T HA 0.168 4.519 4.350 0.000 0.000 0.283 13 T C 1.119 175.867 174.700 0.079 0.000 1.013 13 T CA 0.091 62.223 62.100 0.054 0.000 0.938 13 T CB 0.979 69.927 68.868 0.132 0.000 1.298 13 T HN 0.154 nan 8.240 nan 0.000 0.580 14 T N -2.115 112.532 114.554 0.154 0.000 3.107 14 T HA 0.485 4.835 4.350 0.000 0.000 0.249 14 T C 0.901 175.633 174.700 0.053 0.000 1.096 14 T CA -0.118 62.046 62.100 0.106 0.000 1.012 14 T CB -0.413 68.533 68.868 0.130 0.000 0.977 14 T HN 0.891 nan 8.240 nan 0.000 0.527 15 A N 1.521 124.380 122.820 0.065 0.000 2.287 15 A HA 0.658 4.978 4.320 0.000 0.000 0.273 15 A C 0.424 177.979 177.584 -0.049 0.000 1.091 15 A CA -0.626 51.362 52.037 -0.082 0.000 0.817 15 A CB 0.412 19.341 19.000 -0.119 0.000 1.069 15 A HN 0.371 nan 8.150 nan 0.000 0.492 16 S N -0.381 115.282 115.700 -0.063 0.000 2.616 16 S HA 0.507 4.977 4.470 0.000 0.000 0.277 16 S C -0.392 174.204 174.600 -0.008 0.000 1.234 16 S CA -0.420 57.769 58.200 -0.019 0.000 1.028 16 S CB 1.089 64.292 63.200 0.006 0.000 0.988 16 S HN 0.639 nan 8.310 nan 0.000 0.522 17 L N 2.973 124.201 121.223 0.008 0.000 2.322 17 L HA 0.710 5.050 4.340 0.000 0.000 0.279 17 L C -1.216 175.685 176.870 0.052 0.000 1.036 17 L CA -0.217 54.641 54.840 0.030 0.000 0.807 17 L CB 1.286 43.362 42.059 0.028 0.000 1.226 17 L HN 0.466 nan 8.230 nan 0.000 0.433 18 V N 3.601 123.549 119.914 0.058 0.000 2.686 18 V HA 0.582 4.702 4.120 0.000 0.000 0.306 18 V C -0.641 175.460 176.094 0.012 0.000 1.065 18 V CA -0.755 61.560 62.300 0.026 0.000 0.894 18 V CB 1.716 33.520 31.823 -0.031 0.000 1.004 18 V HN 0.811 nan 8.190 nan 0.000 0.424 19 E N 1.643 121.848 120.200 0.009 0.000 2.336 19 E HA 0.629 4.979 4.350 0.000 0.000 0.267 19 E C 0.586 177.170 176.600 -0.026 0.000 0.906 19 E CA -0.487 55.909 56.400 -0.006 0.000 0.781 19 E CB 2.004 31.717 29.700 0.021 0.000 1.261 19 E HN 1.153 nan 8.360 nan 0.000 0.436 20 G N 0.691 109.465 108.800 -0.044 0.000 2.356 20 G HA2 -0.247 3.713 3.960 0.000 0.000 0.296 20 G HA3 -0.247 3.713 3.960 0.000 0.000 0.296 20 G C 0.036 174.911 174.900 -0.042 0.000 1.022 20 G CA 0.259 45.336 45.100 -0.040 0.000 0.961 20 G HN 0.228 nan 8.290 nan 0.000 0.510 21 V N -0.201 119.666 119.914 -0.078 0.000 2.530 21 V HA 0.459 4.579 4.120 0.000 0.000 0.282 21 V C 0.577 176.633 176.094 -0.064 0.000 1.048 21 V CA 0.021 62.270 62.300 -0.085 0.000 0.997 21 V CB 1.752 33.449 31.823 -0.210 0.000 0.987 21 V HN 0.564 nan 8.190 nan 0.000 0.477 22 E N 5.029 125.220 120.200 -0.016 0.000 2.063 22 E HA 0.420 4.770 4.350 0.000 0.000 0.265 22 E C -1.018 175.600 176.600 0.029 0.000 0.919 22 E CA -0.344 56.056 56.400 0.000 0.000 0.756 22 E CB 0.656 30.366 29.700 0.015 0.000 1.120 22 E HN 0.642 nan 8.360 nan 0.000 0.414 23 L N 4.604 125.836 121.223 0.014 0.000 2.290 23 L HA 0.294 4.634 4.340 0.000 0.000 0.284 23 L C 0.983 177.890 176.870 0.062 0.000 1.078 23 L CA -0.116 54.758 54.840 0.057 0.000 0.815 23 L CB 1.118 43.196 42.059 0.031 0.000 1.162 23 L HN 0.774 nan 8.230 nan 0.000 0.435 24 T N -1.410 113.199 114.554 0.091 0.000 3.040 24 T HA 0.274 4.624 4.350 0.000 0.000 0.266 24 T C 0.397 175.153 174.700 0.093 0.000 1.005 24 T CA -0.247 61.898 62.100 0.076 0.000 0.906 24 T CB 0.303 69.210 68.868 0.065 0.000 1.082 24 T HN 0.423 nan 8.240 nan 0.000 0.531 25 K N 0.437 120.916 120.400 0.132 0.000 2.525 25 K HA 0.529 4.849 4.320 0.000 0.000 0.254 25 K C -2.368 174.378 176.600 0.243 0.000 0.934 25 K CA -0.833 55.546 56.287 0.153 0.000 0.802 25 K CB 2.466 35.036 32.500 0.117 0.000 1.295 25 K HN 0.110 nan 8.250 nan 0.000 0.433 26 Y N 3.261 123.606 120.300 0.074 0.000 2.376 26 Y HA 0.591 5.141 4.550 0.000 0.000 0.340 26 Y C -1.299 174.654 175.900 0.089 0.000 0.965 26 Y CA -1.184 56.965 58.100 0.082 0.000 1.078 26 Y CB 0.974 39.468 38.460 0.056 0.000 1.193 26 Y HN 0.472 nan 8.280 nan 0.000 0.452 27 I N 4.146 124.576 120.570 -0.233 0.000 2.545 27 I HA 0.387 4.557 4.170 0.000 0.000 0.292 27 I C -0.687 175.278 176.117 -0.254 0.000 1.040 27 I CA -0.850 60.361 61.300 -0.149 0.000 1.068 27 I CB 2.201 40.253 38.000 0.086 0.000 1.251 27 I HN 0.496 nan 8.210 nan 0.000 0.424 28 S N 4.002 119.601 115.700 -0.169 0.000 2.552 28 S HA 0.416 4.886 4.470 0.000 0.000 0.314 28 S C -1.370 173.216 174.600 -0.022 0.000 1.099 28 S CA -0.485 57.635 58.200 -0.133 0.000 1.070 28 S CB 0.803 63.923 63.200 -0.133 0.000 0.998 28 S HN 0.593 nan 8.310 nan 0.000 0.474 29 D N 3.553 123.967 120.400 0.023 0.000 2.757 29 D HA 0.371 5.011 4.640 0.000 0.000 0.249 29 D C 0.623 176.949 176.300 0.044 0.000 1.168 29 D CA -0.531 53.508 54.000 0.067 0.000 0.870 29 D CB 1.357 42.262 40.800 0.176 0.000 1.411 29 D HN 0.602 nan 8.370 nan 0.000 0.525 30 I N -0.110 120.477 120.570 0.028 0.000 4.082 30 I HA 0.355 4.525 4.170 0.000 0.000 0.337 30 I C 0.063 176.195 176.117 0.024 0.000 1.352 30 I CA -0.517 60.795 61.300 0.021 0.000 1.097 30 I CB 0.154 38.160 38.000 0.010 0.000 1.048 30 I HN -0.034 nan 8.210 nan 0.000 0.393 31 N N 4.007 122.724 118.700 0.028 0.000 2.423 31 N HA -0.045 4.696 4.740 0.000 0.000 0.275 31 N C 0.827 176.354 175.510 0.028 0.000 1.283 31 N CA 0.539 53.602 53.050 0.022 0.000 0.932 31 N CB 0.426 38.924 38.487 0.018 0.000 1.185 31 N HN 0.558 nan 8.380 nan 0.000 0.483 32 N N 3.210 121.924 118.700 0.022 0.000 2.202 32 N HA -0.357 4.383 4.740 0.000 0.000 0.197 32 N C 1.007 176.534 175.510 0.027 0.000 0.995 32 N CA 1.845 54.909 53.050 0.023 0.000 0.894 32 N CB -0.271 38.225 38.487 0.016 0.000 1.010 32 N HN 0.591 nan 8.380 nan 0.000 0.453 33 N N -0.124 118.589 118.700 0.023 0.000 2.106 33 N HA -0.136 4.605 4.740 0.000 0.000 0.188 33 N C 0.786 176.316 175.510 0.035 0.000 1.029 33 N CA 2.036 55.097 53.050 0.020 0.000 0.848 33 N CB -0.737 37.753 38.487 0.006 0.000 1.007 33 N HN 0.549 nan 8.380 nan 0.000 0.423 34 T N -2.374 112.209 114.554 0.048 0.000 3.248 34 T HA 0.108 4.458 4.350 0.000 0.000 0.271 34 T C -0.221 174.596 174.700 0.194 0.000 1.005 34 T CA -0.624 61.531 62.100 0.092 0.000 0.902 34 T CB -0.325 68.554 68.868 0.018 0.000 1.102 34 T HN -0.013 nan 8.240 nan 0.000 0.548 35 D N 1.608 122.081 120.400 0.121 0.000 2.433 35 D HA 0.426 5.066 4.640 0.000 0.000 0.274 35 D C 0.699 177.033 176.300 0.057 0.000 1.344 35 D CA 1.387 55.438 54.000 0.086 0.000 0.989 35 D CB -0.650 40.177 40.800 0.046 0.000 1.116 35 D HN 0.685 nan 8.370 nan 0.000 0.533 36 G N 2.422 111.223 108.800 0.002 0.000 2.320 36 G HA2 0.319 4.279 3.960 0.000 0.000 0.296 36 G HA3 0.319 4.279 3.960 0.000 0.000 0.296 36 G C -1.447 173.175 174.900 -0.464 0.000 1.306 36 G CA -0.922 44.022 45.100 -0.260 0.000 0.836 36 G HN 0.205 nan 8.290 nan 0.000 0.517 37 M N 0.470 119.713 119.600 -0.594 0.000 2.205 37 M HA 0.600 5.080 4.480 0.000 0.000 0.344 37 M C -1.352 174.562 176.300 -0.643 0.000 1.085 37 M CA -0.623 54.397 55.300 -0.466 0.000 1.001 37 M CB 0.885 33.353 32.600 -0.221 0.000 1.626 37 M HN 0.545 nan 8.290 nan 0.000 0.442 38 Y N 1.008 121.289 120.300 -0.032 0.000 2.605 38 Y HA 0.770 5.321 4.550 0.000 0.000 0.343 38 Y C 0.031 176.011 175.900 0.132 0.000 1.036 38 Y CA -1.254 56.883 58.100 0.061 0.000 1.065 38 Y CB 1.728 40.204 38.460 0.027 0.000 1.288 38 Y HN 0.481 nan 8.280 nan 0.000 0.481 39 V N -0.801 119.355 119.914 0.404 0.000 2.841 39 V HA 0.884 5.005 4.120 0.000 0.000 0.310 39 V C -1.342 174.984 176.094 0.387 0.000 1.090 39 V CA -0.942 61.588 62.300 0.383 0.000 0.930 39 V CB 1.321 33.358 31.823 0.357 0.000 1.014 39 V HN 0.513 nan 8.190 nan 0.000 0.425 40 V N 3.393 123.484 119.914 0.296 0.000 2.555 40 V HA 0.730 4.850 4.120 0.000 0.000 0.302 40 V C 0.550 176.808 176.094 0.273 0.000 1.038 40 V CA 0.133 62.580 62.300 0.244 0.000 0.887 40 V CB 1.936 33.833 31.823 0.124 0.000 0.991 40 V HN 1.279 nan 8.190 nan 0.000 0.434 41 S N 2.226 118.135 115.700 0.349 0.000 2.693 41 S HA 0.266 4.736 4.470 0.000 0.000 0.276 41 S C 1.345 176.043 174.600 0.163 0.000 1.192 41 S CA 0.120 58.494 58.200 0.290 0.000 0.994 41 S CB 1.481 64.948 63.200 0.444 0.000 1.012 41 S HN 1.050 nan 8.310 nan 0.000 0.550 42 S N -0.036 115.734 115.700 0.118 0.000 2.469 42 S HA -0.123 4.348 4.470 0.000 0.000 0.238 42 S C 1.555 176.197 174.600 0.069 0.000 0.998 42 S CA 1.221 59.467 58.200 0.077 0.000 0.957 42 S CB -1.439 61.795 63.200 0.056 0.000 0.764 42 S HN 1.026 nan 8.310 nan 0.000 0.514 43 T N -3.323 111.285 114.554 0.090 0.000 3.081 43 T HA 0.536 4.886 4.350 0.000 0.000 0.250 43 T C 1.506 176.233 174.700 0.046 0.000 1.100 43 T CA 0.530 62.671 62.100 0.068 0.000 1.038 43 T CB 0.102 69.020 68.868 0.083 0.000 0.962 43 T HN 1.126 nan 8.240 nan 0.000 0.516 44 G N 0.426 109.256 108.800 0.050 0.000 2.175 44 G HA2 0.025 3.985 3.960 0.000 0.000 0.182 44 G HA3 0.025 3.985 3.960 0.000 0.000 0.182 44 G C 0.351 175.208 174.900 -0.070 0.000 1.003 44 G CA -0.380 44.718 45.100 -0.002 0.000 0.666 44 G HN 0.924 nan 8.290 nan 0.000 0.506 45 G N -0.622 108.142 108.800 -0.060 0.000 2.467 45 G HA2 0.607 4.567 3.960 0.000 0.000 0.257 45 G HA3 0.607 4.567 3.960 0.000 0.000 0.257 45 G C -0.317 174.238 174.900 -0.574 0.000 1.227 45 G CA 0.197 45.023 45.100 -0.457 0.000 0.835 45 G HN 1.004 nan 8.290 nan 0.000 0.556 46 V N 2.706 122.096 119.914 -0.873 0.000 2.531 46 V HA 0.546 4.666 4.120 0.000 0.000 0.301 46 V C -0.734 175.002 176.094 -0.597 0.000 1.034 46 V CA -0.773 61.263 62.300 -0.442 0.000 0.865 46 V CB 1.556 33.218 31.823 -0.268 0.000 0.995 46 V HN 0.766 nan 8.190 nan 0.000 0.424 47 W N 3.780 125.146 121.300 0.109 0.000 2.962 47 W HA 0.672 5.332 4.660 -0.000 0.000 0.341 47 W C -0.282 176.354 176.519 0.196 0.000 1.155 47 W CA -0.898 56.515 57.345 0.113 0.000 1.165 47 W CB 2.690 32.193 29.460 0.071 0.000 1.435 47 W HN 0.573 nan 8.180 nan 0.000 0.546 48 R N 0.887 121.608 120.500 0.368 0.000 2.670 48 R HA 0.739 5.080 4.340 0.000 0.000 0.289 48 R C -0.622 175.746 176.300 0.113 0.000 0.965 48 R CA -0.785 55.422 56.100 0.178 0.000 0.899 48 R CB 1.695 32.030 30.300 0.058 0.000 1.173 48 R HN 0.378 nan 8.270 nan 0.000 0.456 49 I N 1.671 122.261 120.570 0.034 0.000 2.638 49 I HA 0.094 4.264 4.170 0.000 0.000 0.286 49 I C 0.373 176.516 176.117 0.044 0.000 1.088 49 I CA -0.348 60.991 61.300 0.065 0.000 1.397 49 I CB 1.579 39.623 38.000 0.074 0.000 1.414 49 I HN 0.647 nan 8.210 nan 0.000 0.566 50 S N 4.731 120.487 115.700 0.093 0.000 2.584 50 S HA 0.392 4.863 4.470 0.000 0.000 0.273 50 S C -0.146 174.488 174.600 0.057 0.000 1.311 50 S CA -0.733 57.527 58.200 0.100 0.000 1.034 50 S CB 0.658 63.958 63.200 0.165 0.000 0.939 50 S HN 0.542 nan 8.310 nan 0.000 0.513 51 R N 0.548 121.074 120.500 0.042 0.000 2.778 51 R HA 0.875 5.215 4.340 0.000 0.000 0.277 51 R C -1.325 174.990 176.300 0.025 0.000 0.977 51 R CA -1.167 54.948 56.100 0.025 0.000 0.950 51 R CB 1.497 31.802 30.300 0.008 0.000 1.165 51 R HN 0.524 nan 8.270 nan 0.000 0.474 52 A N 1.704 124.535 122.820 0.019 0.000 2.485 52 A HA 0.217 4.537 4.320 0.000 0.000 0.285 52 A C -0.013 177.582 177.584 0.019 0.000 1.045 52 A CA -0.860 51.185 52.037 0.014 0.000 0.792 52 A CB 1.793 20.794 19.000 0.001 0.000 1.307 52 A HN 0.964 nan 8.150 nan 0.000 0.406 53 K N 1.133 121.545 120.400 0.021 0.000 2.097 53 K HA -0.062 4.258 4.320 0.000 0.000 0.205 53 K C -0.141 176.483 176.600 0.041 0.000 1.050 53 K CA 1.257 57.560 56.287 0.028 0.000 0.938 53 K CB 0.072 32.586 32.500 0.024 0.000 0.718 53 K HN 0.797 nan 8.250 nan 0.000 0.442 54 D N -0.851 119.574 120.400 0.041 0.000 2.332 54 D HA 0.025 4.666 4.640 0.000 0.000 0.252 54 D C -0.808 175.549 176.300 0.096 0.000 1.050 54 D CA -0.398 53.645 54.000 0.071 0.000 0.970 54 D CB 0.735 41.571 40.800 0.061 0.000 1.141 54 D HN 0.022 nan 8.370 nan 0.000 0.485 55 Y N 1.827 122.126 120.300 -0.001 0.000 2.301 55 Y HA 0.199 4.749 4.550 0.000 0.000 0.328 55 Y C -1.240 174.658 175.900 -0.004 0.000 1.242 55 Y CA -1.162 56.938 58.100 -0.001 0.000 1.323 55 Y CB 0.953 39.413 38.460 0.000 0.000 1.266 55 Y HN 0.174 nan 8.280 nan 0.000 0.527 56 P HA 0.003 nan 4.420 nan 0.000 0.240 56 P C 0.299 177.336 177.300 -0.438 0.000 1.190 56 P CA 0.754 63.149 63.100 -1.175 0.000 0.781 56 P CB 0.473 31.542 31.700 -1.053 0.000 0.931 57 D N 1.081 121.345 120.400 -0.227 0.000 2.221 57 D HA -0.163 4.477 4.640 0.000 0.000 0.204 57 D C 1.720 177.985 176.300 -0.058 0.000 0.982 57 D CA 1.197 55.127 54.000 -0.117 0.000 0.857 57 D CB -0.772 39.978 40.800 -0.083 0.000 0.934 57 D HN 0.545 nan 8.370 nan 0.000 0.475 58 N N -0.096 118.587 118.700 -0.028 0.000 2.223 58 N HA -0.140 4.601 4.740 0.000 0.000 0.185 58 N C 1.618 177.138 175.510 0.017 0.000 1.016 58 N CA 0.900 53.959 53.050 0.016 0.000 0.863 58 N CB -0.217 38.302 38.487 0.054 0.000 0.983 58 N HN -0.013 nan 8.380 nan 0.000 0.429 59 V N 0.634 120.548 119.914 -0.000 0.000 2.307 59 V HA -0.184 3.937 4.120 0.000 0.000 0.245 59 V C 2.405 178.498 176.094 -0.002 0.000 1.045 59 V CA 1.601 63.906 62.300 0.008 0.000 1.024 59 V CB -0.543 31.276 31.823 -0.006 0.000 0.651 59 V HN 0.254 nan 8.190 nan 0.000 0.449 60 M N 0.988 120.573 119.600 -0.025 0.000 2.117 60 M HA -0.146 4.334 4.480 0.000 0.000 0.262 60 M C 2.370 178.681 176.300 0.017 0.000 1.065 60 M CA 2.457 57.754 55.300 -0.005 0.000 1.114 60 M CB -1.237 31.352 32.600 -0.018 0.000 1.361 60 M HN 0.634 nan 8.290 nan 0.000 0.408 61 T N -2.251 112.314 114.554 0.018 0.000 2.867 61 T HA 0.002 4.352 4.350 0.000 0.000 0.268 61 T C 1.944 176.668 174.700 0.039 0.000 1.057 61 T CA 1.192 63.313 62.100 0.035 0.000 1.136 61 T CB -0.768 68.120 68.868 0.033 0.000 0.874 61 T HN 0.319 nan 8.240 nan 0.000 0.466 62 A N 1.931 124.770 122.820 0.032 0.000 1.898 62 A HA -0.064 4.256 4.320 0.000 0.000 0.216 62 A C 2.469 180.070 177.584 0.030 0.000 1.181 62 A CA 1.288 53.347 52.037 0.036 0.000 0.620 62 A CB -0.496 18.524 19.000 0.033 0.000 0.819 62 A HN 0.412 nan 8.150 nan 0.000 0.442 63 E N -0.690 119.523 120.200 0.023 0.000 2.150 63 E HA -0.166 4.185 4.350 0.000 0.000 0.193 63 E C 1.943 178.550 176.600 0.012 0.000 0.985 63 E CA 1.051 57.459 56.400 0.014 0.000 0.814 63 E CB -0.385 29.323 29.700 0.014 0.000 0.752 63 E HN 0.713 nan 8.360 nan 0.000 0.466 64 M N 0.091 119.707 119.600 0.027 0.000 2.159 64 M HA -0.158 4.322 4.480 0.000 0.000 0.263 64 M C 2.156 178.472 176.300 0.027 0.000 1.063 64 M CA 1.416 56.736 55.300 0.033 0.000 1.110 64 M CB 0.095 32.730 32.600 0.058 0.000 1.374 64 M HN -0.066 nan 8.290 nan 0.000 0.411 65 R N -0.489 120.038 120.500 0.044 0.000 2.115 65 R HA -0.074 4.266 4.340 0.000 0.000 0.226 65 R C 2.081 178.360 176.300 -0.036 0.000 1.100 65 R CA 1.034 57.174 56.100 0.067 0.000 0.980 65 R CB -0.127 30.254 30.300 0.135 0.000 0.875 65 R HN 0.376 nan 8.270 nan 0.000 0.445 66 K N 0.578 120.960 120.400 -0.030 0.000 2.057 66 K HA -0.101 4.219 4.320 0.000 0.000 0.207 66 K C 2.071 178.610 176.600 -0.103 0.000 1.049 66 K CA 1.239 57.489 56.287 -0.062 0.000 0.931 66 K CB -0.136 32.346 32.500 -0.031 0.000 0.714 66 K HN 0.127 nan 8.250 nan 0.000 0.440 67 I N 1.181 121.702 120.570 -0.082 0.000 2.179 67 I HA -0.292 3.878 4.170 0.000 0.000 0.242 67 I C 2.540 178.575 176.117 -0.136 0.000 1.088 67 I CA 1.216 62.461 61.300 -0.092 0.000 1.357 67 I CB -0.387 37.572 38.000 -0.067 0.000 1.051 67 I HN 0.137 nan 8.210 nan 0.000 0.409 68 A N 0.267 122.992 122.820 -0.159 0.000 1.908 68 A HA -0.289 4.031 4.320 0.000 0.000 0.218 68 A C 2.328 179.677 177.584 -0.392 0.000 1.181 68 A CA 2.254 54.159 52.037 -0.219 0.000 0.627 68 A CB -0.657 18.250 19.000 -0.156 0.000 0.818 68 A HN 0.455 nan 8.150 nan 0.000 0.445 69 M N -0.200 119.077 119.600 -0.539 0.000 2.132 69 M HA 0.041 4.521 4.480 0.000 0.000 0.263 69 M C 2.152 178.309 176.300 -0.239 0.000 1.065 69 M CA 1.754 56.743 55.300 -0.518 0.000 1.122 69 M CB -0.317 32.020 32.600 -0.438 0.000 1.365 69 M HN 0.348 nan 8.290 nan 0.000 0.411 70 A N 0.138 122.854 122.820 -0.174 0.000 1.940 70 A HA -0.044 4.276 4.320 0.000 0.000 0.219 70 A C 2.345 179.870 177.584 -0.098 0.000 1.176 70 A CA 2.029 54.001 52.037 -0.109 0.000 0.631 70 A CB -1.395 17.551 19.000 -0.090 0.000 0.814 70 A HN 0.667 nan 8.150 nan 0.000 0.446 71 A N -0.668 122.084 122.820 -0.113 0.000 1.873 71 A HA 0.016 4.336 4.320 0.000 0.000 0.215 71 A C 2.198 179.742 177.584 -0.067 0.000 1.186 71 A CA 1.745 53.729 52.037 -0.088 0.000 0.616 71 A CB -0.903 18.041 19.000 -0.094 0.000 0.823 71 A HN 0.419 nan 8.150 nan 0.000 0.442 72 V N 0.055 119.922 119.914 -0.080 0.000 2.515 72 V HA -0.200 3.920 4.120 0.000 0.000 0.250 72 V C 2.458 178.537 176.094 -0.025 0.000 1.058 72 V CA 1.711 63.990 62.300 -0.034 0.000 1.064 72 V CB -0.653 31.160 31.823 -0.017 0.000 0.675 72 V HN 0.532 nan 8.190 nan 0.000 0.461 73 L N 0.324 121.520 121.223 -0.045 0.000 2.162 73 L HA -0.054 4.286 4.340 0.000 0.000 0.205 73 L C 2.570 179.426 176.870 -0.024 0.000 1.086 73 L CA 1.630 56.453 54.840 -0.028 0.000 0.778 73 L CB -0.443 41.595 42.059 -0.035 0.000 0.928 73 L HN 0.537 nan 8.230 nan 0.000 0.446 74 S N -1.344 114.336 115.700 -0.033 0.000 2.456 74 S HA 0.160 4.630 4.470 0.000 0.000 0.224 74 S C 1.592 176.177 174.600 -0.024 0.000 1.035 74 S CA 0.553 58.736 58.200 -0.028 0.000 0.940 74 S CB 0.733 63.912 63.200 -0.035 0.000 0.799 74 S HN 0.459 nan 8.310 nan 0.000 0.508 75 G N 1.123 109.907 108.800 -0.026 0.000 2.176 75 G HA2 -0.217 3.743 3.960 0.000 0.000 0.232 75 G HA3 -0.217 3.743 3.960 0.000 0.000 0.232 75 G C 0.020 174.902 174.900 -0.030 0.000 0.986 75 G CA 0.065 45.153 45.100 -0.021 0.000 0.643 75 G HN 0.483 nan 8.290 nan 0.000 0.522 76 M N 1.203 120.779 119.600 -0.040 0.000 2.239 76 M HA 0.330 4.811 4.480 0.000 0.000 0.348 76 M C 1.181 177.446 176.300 -0.059 0.000 1.239 76 M CA 0.228 55.499 55.300 -0.049 0.000 1.114 76 M CB 0.457 33.023 32.600 -0.056 0.000 1.641 76 M HN 0.199 nan 8.290 nan 0.000 0.453 77 R N 1.253 121.716 120.500 -0.062 0.000 2.615 77 R HA 0.576 4.916 4.340 0.000 0.000 0.270 77 R C -0.524 175.712 176.300 -0.106 0.000 1.081 77 R CA -0.589 55.466 56.100 -0.074 0.000 1.154 77 R CB 0.682 30.945 30.300 -0.062 0.000 1.063 77 R HN 0.624 nan 8.270 nan 0.000 0.519 78 V N -1.433 118.403 119.914 -0.131 0.000 3.102 78 V HA 0.567 4.688 4.120 0.000 0.000 0.312 78 V C -0.964 175.010 176.094 -0.199 0.000 1.135 78 V CA -1.216 60.977 62.300 -0.178 0.000 1.022 78 V CB 2.433 34.147 31.823 -0.180 0.000 1.056 78 V HN 0.647 nan 8.190 nan 0.000 0.436 79 N N 2.400 120.939 118.700 -0.269 0.000 2.284 79 N HA 0.737 5.477 4.740 0.000 0.000 0.300 79 N C -1.104 174.328 175.510 -0.130 0.000 1.047 79 N CA -0.392 52.535 53.050 -0.204 0.000 0.821 79 N CB 2.090 40.420 38.487 -0.262 0.000 1.337 79 N HN 0.769 nan 8.380 nan 0.000 0.482 80 M N 0.429 120.045 119.600 0.028 0.000 2.591 80 M HA 0.387 4.867 4.480 0.000 0.000 0.306 80 M C -0.725 175.681 176.300 0.176 0.000 1.190 80 M CA -0.781 54.578 55.300 0.099 0.000 0.889 80 M CB 2.686 35.147 32.600 -0.232 0.000 1.728 80 M HN 0.438 nan 8.290 nan 0.000 0.458 81 c N 2.836 121.535 118.600 0.165 0.000 2.301 81 c HA 0.854 5.424 4.570 0.000 0.000 0.313 81 c C -0.187 173.901 174.090 -0.004 0.000 1.121 81 c CA -0.264 56.075 56.329 0.017 0.000 1.507 81 c CB -1.100 41.340 42.510 -0.117 0.000 1.975 81 c HN 0.832 nan 8.230 nan 0.000 0.425 82 A N 4.253 127.036 122.820 -0.061 0.000 2.330 82 A HA 0.718 5.038 4.320 0.000 0.000 0.327 82 A C 0.002 177.393 177.584 -0.322 0.000 1.155 82 A CA -0.197 51.757 52.037 -0.138 0.000 0.803 82 A CB 1.168 20.224 19.000 0.095 0.000 1.208 82 A HN 0.927 nan 8.150 nan 0.000 0.477 83 S N 2.989 118.261 115.700 -0.713 0.000 2.505 83 S HA 0.402 4.872 4.470 0.000 0.000 0.276 83 S C -1.485 172.896 174.600 -0.366 0.000 1.274 83 S CA -1.218 56.486 58.200 -0.826 0.000 1.053 83 S CB 0.559 62.837 63.200 -1.536 0.000 0.919 83 S HN 0.541 nan 8.310 nan 0.000 0.490 84 P HA 0.177 nan 4.420 nan 0.000 0.253 84 P C 0.845 178.088 177.300 -0.096 0.000 1.260 84 P CA 0.085 63.115 63.100 -0.116 0.000 0.800 84 P CB -0.014 31.641 31.700 -0.075 0.000 1.162 85 A N -0.052 122.697 122.820 -0.118 0.000 1.972 85 A HA -0.019 4.301 4.320 0.000 0.000 0.219 85 A C 1.501 179.066 177.584 -0.032 0.000 1.169 85 A CA 1.252 53.258 52.037 -0.052 0.000 0.635 85 A CB -0.652 18.338 19.000 -0.016 0.000 0.810 85 A HN 0.261 nan 8.150 nan 0.000 0.446 86 S N -1.789 113.884 115.700 -0.045 0.000 2.768 86 S HA 0.600 5.071 4.470 0.000 0.000 0.300 86 S C -0.162 174.416 174.600 -0.038 0.000 1.122 86 S CA -0.181 58.006 58.200 -0.021 0.000 0.995 86 S CB 1.467 64.670 63.200 0.005 0.000 1.195 86 S HN 0.350 nan 8.310 nan 0.000 0.547 87 S N 2.275 117.957 115.700 -0.029 0.000 2.673 87 S HA 0.452 4.922 4.470 0.000 0.000 0.256 87 S C -2.692 171.881 174.600 -0.046 0.000 1.141 87 S CA -1.159 57.007 58.200 -0.057 0.000 1.109 87 S CB 0.083 63.247 63.200 -0.059 0.000 1.101 87 S HN 0.588 nan 8.310 nan 0.000 0.471 88 P HA 0.245 nan 4.420 nan 0.000 0.271 88 P C -0.588 176.683 177.300 -0.048 0.000 1.233 88 P CA -0.416 62.625 63.100 -0.098 0.000 0.789 88 P CB 0.302 31.949 31.700 -0.089 0.000 0.951 89 N N -0.629 118.012 118.700 -0.098 0.000 2.492 89 N HA 0.222 4.962 4.740 0.000 0.000 0.260 89 N C -0.279 175.284 175.510 0.088 0.000 1.215 89 N CA -0.720 52.320 53.050 -0.017 0.000 0.923 89 N CB 0.579 39.080 38.487 0.023 0.000 1.092 89 N HN 0.143 nan 8.380 nan 0.000 0.448 90 V N 2.902 122.805 119.914 -0.018 0.000 2.509 90 V HA 0.224 4.344 4.120 0.000 0.000 0.284 90 V C 0.484 176.545 176.094 -0.055 0.000 1.047 90 V CA -0.569 61.736 62.300 0.009 0.000 0.952 90 V CB 0.984 32.808 31.823 0.002 0.000 0.988 90 V HN 0.540 nan 8.190 nan 0.000 0.469 91 I N 4.093 124.714 120.570 0.085 0.000 2.337 91 I HA 0.118 4.288 4.170 0.000 0.000 0.291 91 I C 0.261 176.506 176.117 0.213 0.000 1.046 91 I CA 0.034 61.385 61.300 0.085 0.000 1.324 91 I CB 0.817 38.874 38.000 0.094 0.000 1.409 91 I HN 0.743 nan 8.210 nan 0.000 0.494 92 W N 5.367 126.695 121.300 0.047 0.000 2.812 92 W HA 0.391 5.051 4.660 0.000 0.000 0.263 92 W C 0.702 177.236 176.519 0.025 0.000 1.284 92 W CA -0.372 56.986 57.345 0.022 0.000 1.430 92 W CB -0.007 29.450 29.460 -0.006 0.000 1.088 92 W HN 0.458 nan 8.180 nan 0.000 0.623 93 A N 0.132 123.117 122.820 0.276 0.000 2.589 93 A HA 0.655 4.975 4.320 0.000 0.000 0.296 93 A C -1.722 176.084 177.584 0.370 0.000 1.062 93 A CA -0.501 51.700 52.037 0.273 0.000 0.686 93 A CB 1.374 20.475 19.000 0.169 0.000 1.282 93 A HN 0.013 nan 8.150 nan 0.000 0.404 94 I N 0.333 121.104 120.570 0.336 0.000 2.802 94 I HA 0.638 4.808 4.170 0.000 0.000 0.298 94 I C -0.983 175.074 176.117 -0.100 0.000 1.176 94 I CA -0.222 61.151 61.300 0.120 0.000 1.025 94 I CB 2.020 40.031 38.000 0.019 0.000 1.243 94 I HN 0.826 nan 8.210 nan 0.000 0.424 95 E N 6.544 126.471 120.200 -0.455 0.000 2.246 95 E HA 0.394 4.744 4.350 0.000 0.000 0.266 95 E C -2.022 174.379 176.600 -0.332 0.000 0.880 95 E CA -0.822 55.265 56.400 -0.521 0.000 0.762 95 E CB 2.149 31.195 29.700 -1.090 0.000 1.180 95 E HN 0.551 nan 8.360 nan 0.000 0.416 96 L N 4.378 125.476 121.223 -0.208 0.000 2.289 96 L HA 0.382 4.722 4.340 0.000 0.000 0.285 96 L C -1.035 175.753 176.870 -0.138 0.000 1.049 96 L CA -0.005 54.744 54.840 -0.152 0.000 0.804 96 L CB 1.126 43.120 42.059 -0.108 0.000 1.195 96 L HN 0.562 nan 8.230 nan 0.000 0.428 97 E N 4.471 124.598 120.200 -0.121 0.000 2.224 97 E HA 0.769 5.119 4.350 0.000 0.000 0.265 97 E C -1.149 175.409 176.600 -0.069 0.000 0.878 97 E CA -0.980 55.363 56.400 -0.096 0.000 0.759 97 E CB 1.538 31.177 29.700 -0.103 0.000 1.164 97 E HN 0.697 nan 8.360 nan 0.000 0.414 98 A N 0.000 122.786 122.820 -0.056 0.000 2.254 98 A HA 0.000 4.320 4.320 0.000 0.000 0.244 98 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 98 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486