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 1bsc_1_B DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSIGG DATA SEQUENCE DIFSNREGKL PGKSGRTWRE ADINYTSGFR NSDRVLYSSD WLIYKTTDHY DATA SEQUENCE QTFTKIR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.099 176.117 -0.030 0.000 1.063 4 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 4 I CB 0.000 37.941 38.000 -0.099 0.000 1.214 5 N N 2.580 121.266 118.700 -0.023 0.000 2.301 5 N HA 0.058 4.798 4.740 -0.000 0.000 0.247 5 N C -0.308 175.180 175.510 -0.038 0.000 1.347 5 N CA -0.226 52.821 53.050 -0.006 0.000 0.844 5 N CB 0.716 39.147 38.487 -0.094 0.000 1.332 5 N HN 0.554 nan 8.380 nan 0.000 0.494 6 T N -2.917 111.623 114.554 -0.023 0.000 2.943 6 T HA 0.469 4.819 4.350 -0.000 0.000 0.284 6 T C 1.034 175.730 174.700 -0.008 0.000 1.015 6 T CA -0.581 61.486 62.100 -0.056 0.000 1.042 6 T CB 0.718 69.593 68.868 0.011 0.000 1.055 6 T HN -0.151 nan 8.240 nan 0.000 0.500 7 F N 0.935 120.922 119.950 0.060 0.000 2.063 7 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 7 F C 2.361 178.197 175.800 0.059 0.000 1.109 7 F CA 1.872 59.909 58.000 0.061 0.000 1.212 7 F CB -0.619 38.410 39.000 0.049 0.000 0.973 7 F HN 0.606 nan 8.300 nan 0.000 0.480 8 D N -0.522 120.025 120.400 0.245 0.000 2.123 8 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 8 D C 2.512 178.884 176.300 0.120 0.000 0.976 8 D CA 1.393 55.483 54.000 0.150 0.000 0.831 8 D CB -0.882 39.984 40.800 0.111 0.000 0.974 8 D HN 0.335 nan 8.370 nan 0.000 0.469 9 G N 0.953 109.818 108.800 0.109 0.000 2.459 9 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 9 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 9 G C 1.880 176.858 174.900 0.130 0.000 1.183 9 G CA 0.919 46.082 45.100 0.104 0.000 0.776 9 G HN 0.221 nan 8.290 nan 0.000 0.552 10 V N 1.630 121.608 119.914 0.107 0.000 2.343 10 V HA -0.108 4.012 4.120 -0.000 0.000 0.247 10 V C 3.334 179.489 176.094 0.101 0.000 1.051 10 V CA 1.973 64.325 62.300 0.086 0.000 1.036 10 V CB -0.912 30.940 31.823 0.047 0.000 0.654 10 V HN 0.494 nan 8.190 nan 0.000 0.451 11 A N 0.067 122.961 122.820 0.123 0.000 1.883 11 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 11 A C 2.019 179.645 177.584 0.070 0.000 1.186 11 A CA 2.146 54.251 52.037 0.113 0.000 0.624 11 A CB -0.648 18.433 19.000 0.134 0.000 0.822 11 A HN 0.542 nan 8.150 nan 0.000 0.444 12 D N -1.926 118.516 120.400 0.069 0.000 2.144 12 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 12 D C 1.673 177.961 176.300 -0.019 0.000 0.978 12 D CA 1.286 55.291 54.000 0.009 0.000 0.833 12 D CB -0.412 40.401 40.800 0.022 0.000 0.961 12 D HN 0.576 nan 8.370 nan 0.000 0.470 13 Y N 1.502 121.788 120.300 -0.024 0.000 2.097 13 Y HA -0.175 4.375 4.550 -0.000 0.000 0.282 13 Y C 2.334 178.174 175.900 -0.100 0.000 1.152 13 Y CA 1.318 59.443 58.100 0.043 0.000 1.136 13 Y CB -0.470 38.033 38.460 0.072 0.000 0.975 13 Y HN -0.106 nan 8.280 nan 0.000 0.498 14 L N -0.216 121.048 121.223 0.069 0.000 2.012 14 L HA -0.317 4.022 4.340 -0.000 0.000 0.210 14 L C 2.546 179.116 176.870 -0.500 0.000 1.073 14 L CA 1.849 56.596 54.840 -0.155 0.000 0.748 14 L CB -0.615 41.382 42.059 -0.104 0.000 0.891 14 L HN 0.323 nan 8.230 nan 0.000 0.431 15 Q N -1.119 118.473 119.800 -0.347 0.000 2.170 15 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 15 Q C 2.049 177.605 176.000 -0.741 0.000 0.976 15 Q CA 1.916 57.458 55.803 -0.436 0.000 0.858 15 Q CB -0.034 28.614 28.738 -0.150 0.000 0.907 15 Q HN 0.564 nan 8.270 nan 0.000 0.433 16 T N -0.499 113.558 114.554 -0.828 0.000 2.781 16 T HA -0.067 4.283 4.350 -0.000 0.000 0.252 16 T C 1.181 174.976 174.700 -1.508 0.000 1.039 16 T CA 0.937 62.375 62.100 -1.103 0.000 1.147 16 T CB -0.283 67.802 68.868 -1.306 0.000 0.865 16 T HN 0.259 nan 8.240 nan 0.000 0.423 17 Y N 0.791 120.527 120.300 -0.941 0.000 2.523 17 Y HA 0.174 4.724 4.550 -0.000 0.000 0.279 17 Y C 0.606 176.060 175.900 -0.743 0.000 1.139 17 Y CA -0.446 57.189 58.100 -0.775 0.000 1.296 17 Y CB -0.996 37.018 38.460 -0.744 0.000 1.045 17 Y HN 0.448 nan 8.280 nan 0.000 0.538 18 H N -1.191 117.596 119.070 -0.472 0.000 2.692 18 H HA 0.011 4.567 4.556 -0.000 0.000 0.316 18 H C 0.223 175.556 175.328 0.009 0.000 1.176 18 H CA 0.698 56.370 56.048 -0.626 0.000 1.142 18 H CB -2.133 27.337 29.762 -0.485 0.000 1.475 18 H HN 0.401 nan 8.280 nan 0.000 0.423 19 K N -0.084 120.376 120.400 0.100 0.000 2.685 19 K HA 0.681 5.001 4.320 -0.000 0.000 0.290 19 K C -0.890 175.816 176.600 0.176 0.000 1.018 19 K CA -0.419 55.988 56.287 0.199 0.000 0.860 19 K CB 1.155 33.777 32.500 0.204 0.000 1.498 19 K HN 0.159 nan 8.250 nan 0.000 0.390 20 L N 2.383 123.650 121.223 0.073 0.000 2.418 20 L HA 0.499 4.839 4.340 -0.000 0.000 0.265 20 L C -1.734 175.089 176.870 -0.078 0.000 1.143 20 L CA -1.845 52.944 54.840 -0.084 0.000 0.809 20 L CB 1.600 43.545 42.059 -0.189 0.000 1.124 20 L HN 0.663 nan 8.230 nan 0.000 0.456 21 P HA 0.013 nan 4.420 nan 0.000 0.271 21 P C -0.369 176.884 177.300 -0.077 0.000 1.233 21 P CA -0.261 62.519 63.100 -0.534 0.000 0.789 21 P CB 0.530 31.764 31.700 -0.777 0.000 0.951 22 D N 0.117 120.456 120.400 -0.102 0.000 2.350 22 D HA -0.113 4.527 4.640 -0.000 0.000 0.216 22 D C 1.192 177.460 176.300 -0.054 0.000 0.968 22 D CA 0.831 54.810 54.000 -0.036 0.000 0.894 22 D CB -0.465 40.309 40.800 -0.044 0.000 0.909 22 D HN 0.502 nan 8.370 nan 0.000 0.520 23 N N 0.049 118.671 118.700 -0.130 0.000 2.515 23 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 23 N C -0.265 175.029 175.510 -0.361 0.000 1.182 23 N CA 0.043 52.946 53.050 -0.246 0.000 0.879 23 N CB -0.243 38.054 38.487 -0.316 0.000 0.984 23 N HN 0.142 nan 8.380 nan 0.000 0.453 24 Y N 1.219 121.470 120.300 -0.082 0.000 2.420 24 Y HA 0.568 5.118 4.550 -0.000 0.000 0.334 24 Y C 0.656 176.526 175.900 -0.051 0.000 1.094 24 Y CA -1.082 56.978 58.100 -0.067 0.000 1.126 24 Y CB 1.480 39.910 38.460 -0.049 0.000 1.217 24 Y HN -0.013 nan 8.280 nan 0.000 0.462 25 I N -0.976 119.662 120.570 0.114 0.000 2.827 25 I HA 0.595 4.765 4.170 -0.000 0.000 0.298 25 I C -0.399 175.742 176.117 0.039 0.000 1.235 25 I CA -1.127 60.201 61.300 0.046 0.000 1.021 25 I CB 2.212 40.200 38.000 -0.020 0.000 1.259 25 I HN 0.564 nan 8.210 nan 0.000 0.427 26 T N 0.415 114.998 114.554 0.049 0.000 2.788 26 T HA 0.340 4.690 4.350 -0.000 0.000 0.287 26 T C 0.825 175.544 174.700 0.032 0.000 1.007 26 T CA -0.443 61.691 62.100 0.056 0.000 1.005 26 T CB 1.396 70.310 68.868 0.077 0.000 1.012 26 T HN 0.803 nan 8.240 nan 0.000 0.530 27 K N 0.355 120.798 120.400 0.073 0.000 2.063 27 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 27 K C 2.757 179.487 176.600 0.217 0.000 1.048 27 K CA 1.566 57.949 56.287 0.159 0.000 0.928 27 K CB -0.437 32.221 32.500 0.264 0.000 0.713 27 K HN 0.509 nan 8.250 nan 0.000 0.442 28 S N 1.017 116.807 115.700 0.150 0.000 2.368 28 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 28 S C 1.781 176.449 174.600 0.113 0.000 1.030 28 S CA 1.247 59.524 58.200 0.128 0.000 0.999 28 S CB -0.093 63.162 63.200 0.092 0.000 0.844 28 S HN 0.315 nan 8.310 nan 0.000 0.459 29 E N 1.021 121.273 120.200 0.087 0.000 2.047 29 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 29 E C 2.377 179.020 176.600 0.073 0.000 0.987 29 E CA 0.965 57.404 56.400 0.066 0.000 0.799 29 E CB -0.247 29.479 29.700 0.044 0.000 0.752 29 E HN 0.487 nan 8.360 nan 0.000 0.449 30 A N 1.126 123.985 122.820 0.064 0.000 1.883 30 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 30 A C 2.085 179.831 177.584 0.271 0.000 1.186 30 A CA 1.724 53.801 52.037 0.067 0.000 0.624 30 A CB -0.601 18.291 19.000 -0.179 0.000 0.822 30 A HN 0.184 nan 8.150 nan 0.000 0.444 31 Q N -0.947 119.063 119.800 0.351 0.000 2.096 31 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 31 Q C 2.274 178.369 176.000 0.159 0.000 0.982 31 Q CA 1.661 57.635 55.803 0.285 0.000 0.850 31 Q CB -0.361 28.509 28.738 0.220 0.000 0.901 31 Q HN 0.700 nan 8.270 nan 0.000 0.422 32 A N -0.096 122.799 122.820 0.125 0.000 2.067 32 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 32 A C 1.741 179.373 177.584 0.079 0.000 1.158 32 A CA 0.865 52.952 52.037 0.083 0.000 0.661 32 A CB -0.275 18.765 19.000 0.067 0.000 0.801 32 A HN 0.348 nan 8.150 nan 0.000 0.452 33 L N -1.956 119.326 121.223 0.098 0.000 2.529 33 L HA 0.249 4.588 4.340 -0.000 0.000 0.223 33 L C 1.589 178.518 176.870 0.098 0.000 1.113 33 L CA 0.628 55.518 54.840 0.083 0.000 0.861 33 L CB 0.090 42.192 42.059 0.071 0.000 1.012 33 L HN 0.543 nan 8.230 nan 0.000 0.461 34 G N -1.399 107.476 108.800 0.125 0.000 2.175 34 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.182 34 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.182 34 G C -0.297 174.700 174.900 0.162 0.000 1.003 34 G CA -0.528 44.636 45.100 0.107 0.000 0.666 34 G HN 0.210 nan 8.290 nan 0.000 0.506 35 W N 1.754 123.057 121.300 0.005 0.000 2.253 35 W HA 0.553 5.213 4.660 -0.000 0.000 0.322 35 W C -0.313 176.212 176.519 0.010 0.000 1.342 35 W CA -0.691 56.656 57.345 0.003 0.000 1.218 35 W CB 1.000 30.461 29.460 0.002 0.000 1.205 35 W HN 0.272 nan 8.180 nan 0.000 0.551 36 V N 9.425 129.066 119.914 -0.454 0.000 2.305 36 V HA 0.281 4.401 4.120 -0.000 0.000 0.275 36 V C 1.106 176.775 176.094 -0.708 0.000 1.020 36 V CA -0.082 61.910 62.300 -0.512 0.000 0.811 36 V CB 0.196 31.899 31.823 -0.201 0.000 1.031 36 V HN 0.881 nan 8.190 nan 0.000 0.439 37 A N 3.532 125.679 122.820 -1.120 0.000 1.903 37 A HA -0.175 4.144 4.320 -0.000 0.000 0.219 37 A C 2.293 179.820 177.584 -0.095 0.000 1.191 37 A CA 2.661 54.265 52.037 -0.721 0.000 0.638 37 A CB -0.425 18.156 19.000 -0.698 0.000 0.823 37 A HN 0.678 nan 8.150 nan 0.000 0.451 38 S N -1.023 114.624 115.700 -0.087 0.000 2.465 38 S HA -0.098 4.372 4.470 -0.000 0.000 0.241 38 S C 1.730 176.450 174.600 0.201 0.000 1.000 38 S CA 1.596 59.857 58.200 0.103 0.000 0.964 38 S CB -0.145 63.057 63.200 0.004 0.000 0.763 38 S HN 0.635 nan 8.310 nan 0.000 0.512 39 K N -0.339 120.070 120.400 0.014 0.000 2.354 39 K HA 0.207 4.527 4.320 -0.000 0.000 0.194 39 K C 1.030 177.377 176.600 -0.422 0.000 1.045 39 K CA 0.423 56.654 56.287 -0.093 0.000 1.026 39 K CB 0.445 32.896 32.500 -0.083 0.000 0.866 39 K HN 0.307 nan 8.250 nan 0.000 0.530 40 G N 3.201 111.685 108.800 -0.526 0.000 2.246 40 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.273 40 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.273 40 G C -0.094 174.695 174.900 -0.185 0.000 1.055 40 G CA 0.623 45.277 45.100 -0.744 0.000 0.851 40 G HN 0.480 nan 8.290 nan 0.000 0.500 41 N N -0.399 118.335 118.700 0.057 0.000 2.328 41 N HA 0.267 5.007 4.740 -0.000 0.000 0.247 41 N C 1.531 177.191 175.510 0.249 0.000 1.165 41 N CA 0.032 53.158 53.050 0.127 0.000 0.873 41 N CB 0.289 38.817 38.487 0.068 0.000 1.125 41 N HN 0.375 nan 8.380 nan 0.000 0.513 42 L N 1.120 122.524 121.223 0.301 0.000 1.989 42 L HA 0.047 4.387 4.340 -0.000 0.000 0.211 42 L C 2.225 179.143 176.870 0.079 0.000 1.071 42 L CA 2.052 56.930 54.840 0.062 0.000 0.749 42 L CB -0.980 40.882 42.059 -0.329 0.000 0.890 42 L HN 0.292 nan 8.230 nan 0.000 0.431 43 A N -1.264 121.653 122.820 0.162 0.000 2.076 43 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 43 A C 1.916 179.525 177.584 0.040 0.000 1.160 43 A CA 1.895 53.988 52.037 0.095 0.000 0.653 43 A CB -0.678 18.348 19.000 0.042 0.000 0.801 43 A HN 0.580 nan 8.150 nan 0.000 0.455 44 D N -0.842 119.588 120.400 0.050 0.000 2.162 44 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 44 D C 2.235 178.557 176.300 0.037 0.000 0.964 44 D CA 1.694 55.713 54.000 0.032 0.000 0.847 44 D CB -0.179 40.640 40.800 0.032 0.000 0.988 44 D HN 0.430 nan 8.370 nan 0.000 0.480 45 V N -1.157 118.794 119.914 0.062 0.000 2.878 45 V HA 0.374 4.494 4.120 -0.000 0.000 0.250 45 V C 0.797 176.909 176.094 0.032 0.000 1.075 45 V CA 1.087 63.421 62.300 0.057 0.000 1.096 45 V CB -0.105 31.776 31.823 0.097 0.000 0.724 45 V HN 0.069 nan 8.190 nan 0.000 0.467 46 A N 1.374 124.203 122.820 0.016 0.000 3.082 46 A HA 0.760 5.080 4.320 -0.000 0.000 0.328 46 A C -2.898 174.675 177.584 -0.018 0.000 1.089 46 A CA -1.385 50.645 52.037 -0.011 0.000 0.802 46 A CB 0.201 19.181 19.000 -0.033 0.000 1.138 46 A HN 0.401 nan 8.150 nan 0.000 0.474 47 P HA 0.267 nan 4.420 nan 0.000 0.262 47 P C 1.249 178.526 177.300 -0.038 0.000 1.182 47 P CA 2.160 65.247 63.100 -0.021 0.000 0.761 47 P CB 0.793 32.480 31.700 -0.022 0.000 0.795 48 G N 1.547 110.320 108.800 -0.044 0.000 2.225 48 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 48 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 48 G C 0.154 174.992 174.900 -0.103 0.000 0.988 48 G CA -0.137 44.920 45.100 -0.072 0.000 0.625 48 G HN 0.497 nan 8.290 nan 0.000 0.527 49 K N 0.827 121.171 120.400 -0.094 0.000 2.098 49 K HA 0.768 5.088 4.320 -0.000 0.000 0.261 49 K C -0.076 176.423 176.600 -0.169 0.000 0.987 49 K CA -0.166 56.028 56.287 -0.156 0.000 0.916 49 K CB 1.627 34.046 32.500 -0.136 0.000 1.039 49 K HN 0.205 nan 8.250 nan 0.000 0.455 50 S N 0.958 116.469 115.700 -0.315 0.000 2.595 50 S HA 0.503 4.973 4.470 -0.000 0.000 0.281 50 S C -0.268 174.185 174.600 -0.244 0.000 1.117 50 S CA -0.854 57.134 58.200 -0.352 0.000 0.873 50 S CB 1.332 64.289 63.200 -0.405 0.000 1.108 50 S HN 0.312 nan 8.310 nan 0.000 0.477 51 I N 2.204 122.621 120.570 -0.256 0.000 2.474 51 I HA 0.614 4.784 4.170 -0.000 0.000 0.287 51 I C 0.831 177.049 176.117 0.169 0.000 1.048 51 I CA 0.401 61.622 61.300 -0.132 0.000 1.383 51 I CB 0.299 38.146 38.000 -0.255 0.000 1.412 51 I HN 0.848 nan 8.210 nan 0.000 0.531 52 G N 2.416 111.335 108.800 0.199 0.000 2.616 52 G HA2 0.514 4.474 3.960 -0.000 0.000 0.294 52 G HA3 0.514 4.474 3.960 -0.000 0.000 0.294 52 G C -0.049 174.920 174.900 0.116 0.000 1.489 52 G CA 0.138 45.327 45.100 0.149 0.000 0.836 52 G HN 0.940 nan 8.290 nan 0.000 0.527 53 G N 0.064 108.948 108.800 0.140 0.000 2.284 53 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.201 53 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.201 53 G C -0.062 174.911 174.900 0.122 0.000 0.998 53 G CA 0.267 45.470 45.100 0.171 0.000 0.651 53 G HN 0.791 nan 8.290 nan 0.000 0.489 54 D N 0.932 121.397 120.400 0.109 0.000 2.372 54 D HA 0.398 5.038 4.640 -0.000 0.000 0.243 54 D C 1.071 177.414 176.300 0.073 0.000 1.121 54 D CA 0.004 54.059 54.000 0.092 0.000 0.898 54 D CB 1.225 42.091 40.800 0.110 0.000 1.202 54 D HN 0.320 nan 8.370 nan 0.000 0.428 55 I N 1.336 121.939 120.570 0.056 0.000 2.692 55 I HA -0.020 4.150 4.170 -0.000 0.000 0.284 55 I C 0.314 176.498 176.117 0.111 0.000 1.159 55 I CA 0.105 61.437 61.300 0.053 0.000 1.423 55 I CB 0.178 38.191 38.000 0.023 0.000 1.380 55 I HN 0.195 nan 8.210 nan 0.000 0.580 56 F N 5.642 125.576 119.950 -0.027 0.000 2.402 56 F HA 0.267 4.794 4.527 -0.000 0.000 0.355 56 F C 1.421 177.190 175.800 -0.052 0.000 1.123 56 F CA -0.497 57.473 58.000 -0.050 0.000 1.021 56 F CB 1.281 40.251 39.000 -0.051 0.000 1.160 56 F HN 0.667 nan 8.300 nan 0.000 0.451 57 S N 3.717 119.071 115.700 -0.576 0.000 2.368 57 S HA -0.325 4.145 4.470 -0.000 0.000 0.226 57 S C 1.109 175.512 174.600 -0.330 0.000 1.044 57 S CA 1.688 59.630 58.200 -0.429 0.000 1.062 57 S CB -0.755 62.150 63.200 -0.491 0.000 0.931 57 S HN 0.964 nan 8.310 nan 0.000 0.440 58 N N 0.254 118.591 118.700 -0.603 0.000 2.780 58 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 58 N C 0.756 176.159 175.510 -0.179 0.000 1.102 58 N CA 1.476 54.398 53.050 -0.212 0.000 0.697 58 N CB -1.902 36.532 38.487 -0.087 0.000 1.028 58 N HN 0.699 nan 8.380 nan 0.000 0.554 59 R N 0.455 120.805 120.500 -0.250 0.000 2.082 59 R HA -0.015 4.324 4.340 -0.000 0.000 0.234 59 R C 1.901 178.145 176.300 -0.093 0.000 1.136 59 R CA 2.100 58.106 56.100 -0.157 0.000 0.935 59 R CB -1.292 28.907 30.300 -0.169 0.000 0.842 59 R HN 0.710 nan 8.270 nan 0.000 0.430 60 E N -0.353 119.799 120.200 -0.080 0.000 2.510 60 E HA 0.111 4.460 4.350 -0.000 0.000 0.202 60 E C 1.144 177.733 176.600 -0.018 0.000 1.072 60 E CA 0.487 56.873 56.400 -0.023 0.000 0.883 60 E CB -0.298 29.417 29.700 0.025 0.000 0.818 60 E HN 0.770 nan 8.360 nan 0.000 0.548 61 G N 0.270 109.041 108.800 -0.048 0.000 2.337 61 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.290 61 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.290 61 G C 1.003 175.857 174.900 -0.076 0.000 1.003 61 G CA 0.921 45.984 45.100 -0.062 0.000 0.825 61 G HN 0.479 nan 8.290 nan 0.000 0.509 62 K N -1.014 119.344 120.400 -0.070 0.000 2.486 62 K HA 0.632 4.952 4.320 -0.000 0.000 0.194 62 K C 0.952 177.367 176.600 -0.310 0.000 1.033 62 K CA 1.246 57.498 56.287 -0.059 0.000 1.004 62 K CB 0.159 32.754 32.500 0.159 0.000 0.798 62 K HN 0.620 nan 8.250 nan 0.000 0.495 63 L N 0.772 121.680 121.223 -0.526 0.000 2.346 63 L HA 0.401 4.741 4.340 -0.000 0.000 0.274 63 L C -2.557 174.065 176.870 -0.413 0.000 1.007 63 L CA -2.712 51.590 54.840 -0.897 0.000 0.818 63 L CB 2.303 43.305 42.059 -1.762 0.000 1.284 63 L HN -0.062 nan 8.230 nan 0.000 0.424 64 P HA 0.065 nan 4.420 nan 0.000 0.265 64 P C -0.016 177.454 177.300 0.284 0.000 1.222 64 P CA -0.060 63.104 63.100 0.106 0.000 0.767 64 P CB 0.452 32.272 31.700 0.200 0.000 0.801 65 G N 1.938 110.836 108.800 0.162 0.000 2.572 65 G HA2 0.525 4.485 3.960 -0.000 0.000 0.261 65 G HA3 0.525 4.485 3.960 -0.000 0.000 0.261 65 G C -0.834 174.119 174.900 0.088 0.000 1.197 65 G CA -0.301 44.886 45.100 0.145 0.000 0.870 65 G HN 0.565 nan 8.290 nan 0.000 0.548 66 K N 0.305 120.731 120.400 0.043 0.000 2.619 66 K HA 0.283 4.603 4.320 -0.000 0.000 0.279 66 K C -0.194 176.390 176.600 -0.027 0.000 1.071 66 K CA -0.402 55.885 56.287 0.001 0.000 1.039 66 K CB 0.366 32.859 32.500 -0.012 0.000 1.392 66 K HN 0.994 nan 8.250 nan 0.000 0.427 67 S N 1.649 117.336 115.700 -0.021 0.000 2.643 67 S HA 0.276 4.746 4.470 -0.000 0.000 0.310 67 S C 1.550 176.118 174.600 -0.053 0.000 1.253 67 S CA 1.932 60.114 58.200 -0.029 0.000 1.047 67 S CB 0.206 63.392 63.200 -0.024 0.000 0.767 67 S HN 2.261 nan 8.310 nan 0.000 0.498 68 G N 2.407 111.174 108.800 -0.055 0.000 2.212 68 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.267 68 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.267 68 G C 0.087 174.915 174.900 -0.121 0.000 1.002 68 G CA 0.886 45.942 45.100 -0.075 0.000 0.729 68 G HN 0.833 nan 8.290 nan 0.000 0.517 69 R N 0.239 120.656 120.500 -0.139 0.000 2.297 69 R HA 0.576 4.915 4.340 -0.000 0.000 0.308 69 R C 0.010 176.146 176.300 -0.274 0.000 1.029 69 R CA 0.337 56.282 56.100 -0.258 0.000 0.929 69 R CB 0.893 31.016 30.300 -0.295 0.000 1.046 69 R HN 0.226 nan 8.270 nan 0.000 0.461 70 T N 2.704 117.039 114.554 -0.365 0.000 2.908 70 T HA 0.522 4.872 4.350 -0.000 0.000 0.290 70 T C -1.404 173.043 174.700 -0.421 0.000 1.034 70 T CA -0.625 61.326 62.100 -0.248 0.000 1.010 70 T CB 0.711 69.499 68.868 -0.133 0.000 1.068 70 T HN 0.608 nan 8.240 nan 0.000 0.481 71 W N 1.940 123.153 121.300 -0.146 0.000 2.689 71 W HA 0.764 5.424 4.660 -0.000 0.000 0.340 71 W C 0.463 176.836 176.519 -0.243 0.000 1.060 71 W CA -0.906 56.320 57.345 -0.199 0.000 1.218 71 W CB 1.680 31.081 29.460 -0.098 0.000 1.410 71 W HN 0.579 nan 8.180 nan 0.000 0.528 72 R N 1.110 121.447 120.500 -0.272 0.000 2.867 72 R HA 0.502 4.842 4.340 -0.000 0.000 0.268 72 R C -0.874 175.191 176.300 -0.391 0.000 1.014 72 R CA -1.153 54.685 56.100 -0.436 0.000 0.946 72 R CB 2.579 32.402 30.300 -0.795 0.000 1.208 72 R HN 0.616 nan 8.270 nan 0.000 0.477 73 E N 0.363 120.522 120.200 -0.068 0.000 2.336 73 E HA 0.811 5.160 4.350 -0.000 0.000 0.267 73 E C -1.621 175.111 176.600 0.220 0.000 0.906 73 E CA -1.203 55.272 56.400 0.125 0.000 0.781 73 E CB 2.217 32.043 29.700 0.211 0.000 1.261 73 E HN 0.557 nan 8.360 nan 0.000 0.436 74 A N 1.802 124.758 122.820 0.228 0.000 2.488 74 A HA 0.486 4.806 4.320 -0.000 0.000 0.298 74 A C -1.537 176.132 177.584 0.143 0.000 1.044 74 A CA -0.960 51.141 52.037 0.106 0.000 0.693 74 A CB 1.377 20.258 19.000 -0.199 0.000 1.272 74 A HN 0.637 nan 8.150 nan 0.000 0.402 75 D N 1.254 121.774 120.400 0.200 0.000 2.345 75 D HA 0.485 5.125 4.640 -0.000 0.000 0.247 75 D C -0.044 176.346 176.300 0.150 0.000 1.108 75 D CA 0.525 54.610 54.000 0.141 0.000 0.894 75 D CB 0.698 41.545 40.800 0.078 0.000 1.203 75 D HN 0.293 nan 8.370 nan 0.000 0.430 76 I N 2.422 122.983 120.570 -0.015 0.000 2.569 76 I HA 0.223 4.393 4.170 -0.000 0.000 0.296 76 I C 0.327 176.340 176.117 -0.173 0.000 1.028 76 I CA -0.590 60.599 61.300 -0.185 0.000 1.082 76 I CB 1.562 39.163 38.000 -0.664 0.000 1.264 76 I HN 0.366 nan 8.210 nan 0.000 0.429 77 N N 2.907 121.516 118.700 -0.152 0.000 2.776 77 N HA -0.282 4.458 4.740 -0.000 0.000 0.250 77 N C -0.642 174.861 175.510 -0.013 0.000 1.112 77 N CA 0.717 53.706 53.050 -0.102 0.000 0.733 77 N CB -1.614 36.789 38.487 -0.139 0.000 1.097 77 N HN 0.669 nan 8.380 nan 0.000 0.558 78 Y N 0.775 121.014 120.300 -0.102 0.000 2.308 78 Y HA 0.487 5.037 4.550 -0.000 0.000 0.329 78 Y C 1.761 177.605 175.900 -0.093 0.000 1.111 78 Y CA 0.855 58.907 58.100 -0.080 0.000 1.179 78 Y CB 0.926 39.340 38.460 -0.078 0.000 1.201 78 Y HN 0.170 nan 8.280 nan 0.000 0.483 79 T N -0.242 113.836 114.554 -0.794 0.000 3.174 79 T HA 0.352 4.702 4.350 -0.000 0.000 0.252 79 T C 0.139 174.300 174.700 -0.899 0.000 0.984 79 T CA 0.528 62.271 62.100 -0.596 0.000 1.113 79 T CB -0.397 68.291 68.868 -0.301 0.000 1.088 79 T HN 0.695 nan 8.240 nan 0.000 0.442 80 S N -0.738 114.353 115.700 -1.015 0.000 2.643 80 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 80 S C 0.293 174.688 174.600 -0.341 0.000 1.166 80 S CA -0.071 57.766 58.200 -0.604 0.000 0.815 80 S CB 1.148 64.192 63.200 -0.259 0.000 1.139 80 S HN 1.825 nan 8.310 nan 0.000 0.472 81 G N 0.311 109.098 108.800 -0.022 0.000 2.568 81 G HA2 0.005 3.965 3.960 -0.000 0.000 0.222 81 G HA3 0.005 3.965 3.960 -0.000 0.000 0.222 81 G C -0.771 174.270 174.900 0.235 0.000 1.321 81 G CA -0.366 44.757 45.100 0.037 0.000 0.893 81 G HN 1.106 nan 8.290 nan 0.000 0.569 82 F N 1.907 122.024 119.950 0.278 0.000 2.459 82 F HA 0.495 5.022 4.527 -0.000 0.000 0.346 82 F C 1.840 177.850 175.800 0.351 0.000 1.128 82 F CA 0.039 58.212 58.000 0.288 0.000 1.268 82 F CB 0.569 39.684 39.000 0.190 0.000 1.161 82 F HN 0.458 nan 8.300 nan 0.000 0.583 83 R N 2.165 122.952 120.500 0.479 0.000 2.640 83 R HA 0.014 4.354 4.340 -0.000 0.000 0.270 83 R C 0.301 176.799 176.300 0.329 0.000 1.024 83 R CA -0.322 55.966 56.100 0.314 0.000 1.085 83 R CB 0.097 30.530 30.300 0.222 0.000 0.963 83 R HN 0.697 nan 8.270 nan 0.000 0.426 84 N N -0.091 118.761 118.700 0.252 0.000 2.443 84 N HA -0.014 4.725 4.740 -0.000 0.000 0.294 84 N C 0.264 175.742 175.510 -0.052 0.000 1.289 84 N CA -0.378 52.758 53.050 0.142 0.000 0.966 84 N CB 0.257 38.816 38.487 0.120 0.000 1.122 84 N HN 0.464 nan 8.380 nan 0.000 0.569 85 S N -3.117 112.445 115.700 -0.231 0.000 2.577 85 S HA 0.160 4.630 4.470 -0.000 0.000 0.219 85 S C -0.621 173.716 174.600 -0.438 0.000 0.962 85 S CA -0.584 57.180 58.200 -0.728 0.000 0.921 85 S CB -0.458 62.379 63.200 -0.604 0.000 0.789 85 S HN 0.475 nan 8.310 nan 0.000 0.497 86 D N 2.857 123.140 120.400 -0.196 0.000 2.264 86 D HA 0.482 5.122 4.640 -0.000 0.000 0.250 86 D C 0.297 176.565 176.300 -0.053 0.000 1.113 86 D CA -0.000 53.972 54.000 -0.047 0.000 0.871 86 D CB 0.771 41.541 40.800 -0.049 0.000 1.167 86 D HN 0.173 nan 8.370 nan 0.000 0.447 87 R N 0.603 121.148 120.500 0.075 0.000 2.764 87 R HA 0.568 4.908 4.340 -0.000 0.000 0.270 87 R C -0.949 175.539 176.300 0.313 0.000 1.014 87 R CA -0.969 55.198 56.100 0.111 0.000 0.904 87 R CB 1.384 31.705 30.300 0.035 0.000 1.236 87 R HN 0.249 nan 8.270 nan 0.000 0.466 88 V N -0.539 119.549 119.914 0.291 0.000 2.581 88 V HA 0.597 4.717 4.120 -0.000 0.000 0.303 88 V C -0.350 175.956 176.094 0.354 0.000 1.041 88 V CA -1.094 61.433 62.300 0.378 0.000 0.907 88 V CB 2.114 34.156 31.823 0.366 0.000 0.994 88 V HN 0.364 nan 8.190 nan 0.000 0.442 89 L N 5.403 126.837 121.223 0.352 0.000 2.325 89 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 89 L C -0.864 176.317 176.870 0.517 0.000 1.004 89 L CA -0.248 54.737 54.840 0.242 0.000 0.823 89 L CB 1.265 43.252 42.059 -0.120 0.000 1.236 89 L HN 1.001 nan 8.230 nan 0.000 0.415 90 Y N 0.807 121.326 120.300 0.365 0.000 2.477 90 Y HA 0.744 5.293 4.550 -0.000 0.000 0.347 90 Y C 0.083 175.961 175.900 -0.035 0.000 0.981 90 Y CA -1.365 56.890 58.100 0.258 0.000 1.033 90 Y CB 1.265 39.858 38.460 0.221 0.000 1.245 90 Y HN 0.543 nan 8.280 nan 0.000 0.455 91 S N 0.331 115.782 115.700 -0.415 0.000 2.713 91 S HA 0.336 4.805 4.470 -0.000 0.000 0.283 91 S C 0.722 174.793 174.600 -0.881 0.000 1.161 91 S CA -0.179 57.401 58.200 -1.032 0.000 0.999 91 S CB 1.179 63.359 63.200 -1.699 0.000 1.039 91 S HN 0.932 nan 8.310 nan 0.000 0.548 92 S N 0.005 115.202 115.700 -0.837 0.000 2.469 92 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 92 S C 0.631 174.610 174.600 -1.035 0.000 0.998 92 S CA 0.878 58.578 58.200 -0.833 0.000 0.957 92 S CB -0.746 62.168 63.200 -0.477 0.000 0.764 92 S HN 0.900 nan 8.310 nan 0.000 0.514 93 D N -0.839 119.051 120.400 -0.850 0.000 2.559 93 D HA 0.080 4.720 4.640 -0.000 0.000 0.234 93 D C -0.463 175.637 176.300 -0.333 0.000 1.226 93 D CA -0.909 52.773 54.000 -0.531 0.000 0.830 93 D CB -1.390 39.257 40.800 -0.255 0.000 1.028 93 D HN 0.547 nan 8.370 nan 0.000 0.492 94 W N 0.813 122.102 121.300 -0.017 0.000 5.121 94 W HA -0.241 4.419 4.660 -0.000 0.000 0.372 94 W C -0.402 176.152 176.519 0.058 0.000 1.394 94 W CA -0.363 57.012 57.345 0.051 0.000 0.885 94 W CB -2.479 27.030 29.460 0.081 0.000 2.520 94 W HN 0.084 nan 8.180 nan 0.000 1.455 95 L N 1.175 122.455 121.223 0.096 0.000 2.375 95 L HA 0.676 5.016 4.340 -0.000 0.000 0.271 95 L C 0.911 177.993 176.870 0.354 0.000 1.107 95 L CA -1.070 53.898 54.840 0.214 0.000 0.806 95 L CB 0.499 42.730 42.059 0.286 0.000 1.146 95 L HN -0.074 nan 8.230 nan 0.000 0.447 96 I N 1.531 122.287 120.570 0.311 0.000 2.466 96 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 96 I C -0.963 175.279 176.117 0.209 0.000 1.026 96 I CA -0.388 61.121 61.300 0.347 0.000 1.078 96 I CB 1.644 39.794 38.000 0.250 0.000 1.249 96 I HN 0.515 nan 8.210 nan 0.000 0.429 97 Y N 4.680 125.118 120.300 0.230 0.000 2.630 97 Y HA 0.587 5.137 4.550 -0.000 0.000 0.337 97 Y C 0.126 176.130 175.900 0.173 0.000 1.051 97 Y CA -0.783 57.401 58.100 0.140 0.000 1.121 97 Y CB 2.118 40.594 38.460 0.026 0.000 1.299 97 Y HN 0.468 nan 8.280 nan 0.000 0.498 98 K N -0.627 119.951 120.400 0.296 0.000 2.482 98 K HA 0.802 5.122 4.320 -0.000 0.000 0.257 98 K C -1.502 175.214 176.600 0.193 0.000 0.969 98 K CA -0.874 55.525 56.287 0.187 0.000 0.842 98 K CB 2.464 34.772 32.500 -0.321 0.000 1.359 98 K HN 0.582 nan 8.250 nan 0.000 0.441 99 T N -0.297 114.335 114.554 0.131 0.000 2.909 99 T HA 0.353 4.703 4.350 -0.000 0.000 0.299 99 T C -0.284 174.398 174.700 -0.031 0.000 1.073 99 T CA -0.285 61.758 62.100 -0.096 0.000 0.999 99 T CB 1.589 70.211 68.868 -0.410 0.000 1.098 99 T HN 0.801 nan 8.240 nan 0.000 0.477 100 T N -0.274 114.221 114.554 -0.099 0.000 3.170 100 T HA 0.282 4.632 4.350 -0.000 0.000 0.288 100 T C -0.067 174.559 174.700 -0.123 0.000 0.992 100 T CA -0.062 62.017 62.100 -0.035 0.000 0.909 100 T CB -0.093 68.794 68.868 0.033 0.000 1.133 100 T HN 0.627 nan 8.240 nan 0.000 0.530 101 D N 0.046 120.329 120.400 -0.195 0.000 2.908 101 D HA 0.121 4.761 4.640 -0.000 0.000 0.361 101 D C 0.082 176.322 176.300 -0.101 0.000 1.416 101 D CA -0.648 53.270 54.000 -0.136 0.000 0.796 101 D CB -0.972 39.773 40.800 -0.092 0.000 1.185 101 D HN 0.279 nan 8.370 nan 0.000 0.451 102 H N 0.733 119.665 119.070 -0.229 0.000 2.826 102 H HA -0.237 4.319 4.556 -0.000 0.000 0.306 102 H C -0.326 174.956 175.328 -0.076 0.000 1.235 102 H CA 1.037 56.941 56.048 -0.240 0.000 1.150 102 H CB -2.064 27.689 29.762 -0.016 0.000 1.409 102 H HN 0.481 nan 8.280 nan 0.000 0.420 103 Y N -2.728 117.515 120.300 -0.096 0.000 3.825 103 Y HA -0.361 4.189 4.550 -0.000 0.000 0.221 103 Y C 1.624 177.341 175.900 -0.305 0.000 1.195 103 Y CA 1.267 59.201 58.100 -0.277 0.000 1.699 103 Y CB -2.301 36.274 38.460 0.192 0.000 1.531 103 Y HN 0.484 nan 8.280 nan 0.000 0.640 104 Q N 0.220 119.927 119.800 -0.154 0.000 2.061 104 Q HA 0.017 4.357 4.340 -0.000 0.000 0.195 104 Q C 1.127 176.992 176.000 -0.225 0.000 0.967 104 Q CA 1.578 57.324 55.803 -0.095 0.000 0.829 104 Q CB 0.309 29.020 28.738 -0.044 0.000 0.900 104 Q HN 0.633 nan 8.270 nan 0.000 0.450 105 T N -1.987 112.342 114.554 -0.374 0.000 2.907 105 T HA 0.628 4.978 4.350 -0.000 0.000 0.292 105 T C -0.857 173.490 174.700 -0.589 0.000 1.043 105 T CA -0.772 61.124 62.100 -0.339 0.000 1.003 105 T CB 1.314 70.107 68.868 -0.126 0.000 1.084 105 T HN -0.080 nan 8.240 nan 0.000 0.483 106 F N 0.478 120.441 119.950 0.022 0.000 2.520 106 F HA 0.625 5.151 4.527 -0.000 0.000 0.322 106 F C 0.413 176.305 175.800 0.153 0.000 1.103 106 F CA -0.683 57.359 58.000 0.071 0.000 0.926 106 F CB 2.710 41.709 39.000 -0.001 0.000 1.154 106 F HN 0.625 nan 8.300 nan 0.000 0.453 107 T N 2.988 117.738 114.554 0.327 0.000 2.812 107 T HA 0.238 4.588 4.350 -0.000 0.000 0.282 107 T C -0.459 174.192 174.700 -0.083 0.000 0.990 107 T CA -0.919 61.247 62.100 0.110 0.000 0.960 107 T CB 1.333 70.182 68.868 -0.031 0.000 0.948 107 T HN 0.395 nan 8.240 nan 0.000 0.438 108 K N 3.273 123.446 120.400 -0.378 0.000 2.368 108 K HA 0.245 4.565 4.320 -0.000 0.000 0.282 108 K C 0.772 177.165 176.600 -0.345 0.000 1.035 108 K CA -0.064 55.737 56.287 -0.811 0.000 0.973 108 K CB 0.276 32.351 32.500 -0.709 0.000 0.957 108 K HN 0.727 nan 8.250 nan 0.000 0.474 109 I N 0.220 120.641 120.570 -0.248 0.000 4.327 109 I HA 0.272 4.442 4.170 -0.000 0.000 0.331 109 I C 0.202 176.285 176.117 -0.056 0.000 1.348 109 I CA -0.574 60.657 61.300 -0.115 0.000 1.152 109 I CB 0.438 38.388 38.000 -0.084 0.000 1.151 109 I HN 0.249 nan 8.210 nan 0.000 0.410 110 R N 0.000 120.467 120.500 -0.056 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.100 56.100 0.000 0.000 0.921 110 R CB 0.000 30.333 30.300 0.055 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535