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 2uxd_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N 2.946 123.517 120.570 0.001 0.000 2.796 4 I HA 0.256 4.426 4.170 -0.000 0.000 0.279 4 I C -0.874 175.244 176.117 0.002 0.000 1.289 4 I CA -0.368 60.932 61.300 0.001 0.000 1.021 4 I CB 1.392 39.392 38.000 0.000 0.000 1.414 4 I HN 0.185 nan 8.210 nan 0.000 0.562 5 R N 6.818 127.319 120.500 0.002 0.000 2.297 5 R HA 0.706 5.046 4.340 -0.000 0.000 0.308 5 R C -0.938 175.363 176.300 0.002 0.000 1.029 5 R CA -0.255 55.847 56.100 0.003 0.000 0.929 5 R CB 0.999 31.301 30.300 0.003 0.000 1.046 5 R HN 0.634 nan 8.270 nan 0.000 0.461 6 I N 1.054 121.626 120.570 0.003 0.000 2.590 6 I HA 0.341 4.511 4.170 -0.000 0.000 0.283 6 I C -0.874 175.246 176.117 0.004 0.000 1.154 6 I CA -1.114 60.187 61.300 0.002 0.000 1.067 6 I CB 1.861 39.861 38.000 -0.000 0.000 1.243 6 I HN 0.423 nan 8.210 nan 0.000 0.451 7 K N 5.382 125.784 120.400 0.004 0.000 2.414 7 K HA 0.461 4.781 4.320 -0.000 0.000 0.272 7 K C -0.636 175.967 176.600 0.005 0.000 0.993 7 K CA -0.094 56.197 56.287 0.007 0.000 0.964 7 K CB 1.103 33.607 32.500 0.006 0.000 0.925 7 K HN 0.618 nan 8.250 nan 0.000 0.487 8 L N 3.996 125.227 121.223 0.012 0.000 2.529 8 L HA 0.308 4.648 4.340 -0.000 0.000 0.246 8 L C -0.023 176.860 176.870 0.022 0.000 1.394 8 L CA -0.458 54.389 54.840 0.012 0.000 0.906 8 L CB 0.767 42.836 42.059 0.018 0.000 1.170 8 L HN 0.460 nan 8.230 nan 0.000 0.501 9 R N 0.516 121.018 120.500 0.003 0.000 2.726 9 R HA 0.768 5.108 4.340 -0.000 0.000 0.272 9 R C 0.494 176.776 176.300 -0.029 0.000 1.097 9 R CA 0.134 56.235 56.100 0.001 0.000 1.198 9 R CB 0.880 31.166 30.300 -0.024 0.000 1.114 9 R HN 0.534 nan 8.270 nan 0.000 0.550 10 G N -0.874 107.904 108.800 -0.037 0.000 2.324 10 G HA2 0.144 4.104 3.960 -0.000 0.000 0.293 10 G HA3 0.144 4.104 3.960 -0.000 0.000 0.293 10 G C -0.638 174.340 174.900 0.130 0.000 1.297 10 G CA -0.833 44.206 45.100 -0.102 0.000 0.853 10 G HN 0.522 nan 8.290 nan 0.000 0.535 11 F N -0.828 119.169 119.950 0.078 0.000 2.549 11 F HA 0.288 4.815 4.527 -0.000 0.000 0.275 11 F C 1.104 177.030 175.800 0.210 0.000 0.990 11 F CA -0.205 57.837 58.000 0.069 0.000 1.274 11 F CB 0.732 39.756 39.000 0.041 0.000 1.064 11 F HN 0.290 nan 8.300 nan 0.000 0.715 12 D N 1.713 122.347 120.400 0.390 0.000 2.358 12 D HA -0.061 4.579 4.640 -0.000 0.000 0.258 12 D C 0.498 176.988 176.300 0.318 0.000 1.223 12 D CA 0.128 54.320 54.000 0.320 0.000 0.886 12 D CB 0.506 41.412 40.800 0.176 0.000 1.120 12 D HN 0.354 nan 8.370 nan 0.000 0.482 13 H N 3.154 122.300 119.070 0.126 0.000 2.669 13 H HA 0.176 4.732 4.556 -0.000 0.000 0.297 13 H C -0.102 175.167 175.328 -0.097 0.000 1.071 13 H CA 0.012 55.952 56.048 -0.179 0.000 1.182 13 H CB 0.205 29.657 29.762 -0.517 0.000 1.343 13 H HN 0.440 nan 8.280 nan 0.000 0.582 14 K N -1.162 119.091 120.400 -0.246 0.000 2.645 14 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 14 K C 1.538 178.079 176.600 -0.099 0.000 1.653 14 K CA 0.549 56.688 56.287 -0.247 0.000 1.138 14 K CB 0.439 32.742 32.500 -0.329 0.000 1.515 14 K HN 0.064 nan 8.250 nan 0.000 0.592 15 T N 1.401 115.932 114.554 -0.039 0.000 2.962 15 T HA 0.076 4.426 4.350 -0.000 0.000 0.270 15 T C 1.510 176.205 174.700 -0.009 0.000 1.088 15 T CA 0.944 63.038 62.100 -0.010 0.000 1.127 15 T CB 0.106 68.987 68.868 0.021 0.000 0.883 15 T HN 0.070 nan 8.240 nan 0.000 0.493 16 L N -0.497 120.724 121.223 -0.004 0.000 2.500 16 L HA 0.231 4.571 4.340 -0.000 0.000 0.219 16 L C 1.799 178.660 176.870 -0.015 0.000 1.057 16 L CA 0.508 55.348 54.840 0.001 0.000 0.854 16 L CB -0.022 42.054 42.059 0.028 0.000 1.078 16 L HN 0.084 nan 8.230 nan 0.000 0.480 17 D N 0.698 121.075 120.400 -0.038 0.000 2.378 17 D HA -0.073 4.567 4.640 -0.000 0.000 0.222 17 D C 1.566 177.840 176.300 -0.042 0.000 0.980 17 D CA 0.902 54.874 54.000 -0.047 0.000 0.907 17 D CB 0.267 41.017 40.800 -0.084 0.000 0.899 17 D HN 0.292 nan 8.370 nan 0.000 0.527 18 A N -0.849 121.948 122.820 -0.039 0.000 2.390 18 A HA 0.200 4.520 4.320 -0.000 0.000 0.225 18 A C 1.842 179.414 177.584 -0.021 0.000 1.232 18 A CA 0.068 52.086 52.037 -0.032 0.000 0.964 18 A CB 0.215 19.192 19.000 -0.037 0.000 1.064 18 A HN 0.112 nan 8.150 nan 0.000 0.525 19 S N 0.275 115.964 115.700 -0.017 0.000 2.303 19 S HA 0.171 4.641 4.470 -0.000 0.000 0.207 19 S C 2.147 176.741 174.600 -0.010 0.000 1.025 19 S CA 1.244 59.436 58.200 -0.012 0.000 0.953 19 S CB -0.433 62.761 63.200 -0.010 0.000 0.932 19 S HN 0.842 nan 8.310 nan 0.000 0.472 20 A N 1.306 124.122 122.820 -0.007 0.000 2.125 20 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 20 A C 2.076 179.656 177.584 -0.006 0.000 1.156 20 A CA 1.305 53.339 52.037 -0.005 0.000 0.671 20 A CB -0.693 18.307 19.000 -0.001 0.000 0.794 20 A HN 0.582 nan 8.150 nan 0.000 0.459 21 Q N 0.373 120.167 119.800 -0.009 0.000 2.124 21 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 21 Q C 1.575 177.569 176.000 -0.009 0.000 0.977 21 Q CA 1.844 57.641 55.803 -0.010 0.000 0.850 21 Q CB -0.116 28.613 28.738 -0.015 0.000 0.901 21 Q HN 0.754 nan 8.270 nan 0.000 0.429 22 K N -0.608 119.787 120.400 -0.009 0.000 2.308 22 K HA 0.184 4.504 4.320 -0.000 0.000 0.197 22 K C 1.901 178.497 176.600 -0.006 0.000 1.049 22 K CA 0.107 56.390 56.287 -0.008 0.000 0.991 22 K CB 0.299 32.794 32.500 -0.009 0.000 0.836 22 K HN 0.143 nan 8.250 nan 0.000 0.500 23 I N 1.454 122.020 120.570 -0.006 0.000 3.164 23 I HA -0.139 4.031 4.170 -0.000 0.000 0.278 23 I C 0.286 176.401 176.117 -0.004 0.000 1.320 23 I CA 0.868 62.164 61.300 -0.005 0.000 1.422 23 I CB 0.062 38.059 38.000 -0.005 0.000 1.066 23 I HN -0.136 nan 8.210 nan 0.000 0.503 24 V N -0.492 119.419 119.914 -0.004 0.000 3.028 24 V HA 0.061 4.181 4.120 -0.000 0.000 0.418 24 V C 1.002 177.094 176.094 -0.003 0.000 1.433 24 V CA -0.320 61.978 62.300 -0.003 0.000 1.543 24 V CB 0.478 32.299 31.823 -0.002 0.000 1.329 24 V HN 0.239 nan 8.190 nan 0.000 0.646 25 E N 1.524 121.722 120.200 -0.004 0.000 2.502 25 E HA 0.233 4.583 4.350 -0.000 0.000 0.194 25 E C 1.028 177.626 176.600 -0.003 0.000 1.062 25 E CA 0.566 56.964 56.400 -0.004 0.000 0.867 25 E CB 0.396 30.093 29.700 -0.005 0.000 0.888 25 E HN 0.675 nan 8.360 nan 0.000 0.510 26 A N 0.275 123.093 122.820 -0.003 0.000 2.838 26 A HA 0.621 4.941 4.320 -0.000 0.000 0.337 26 A C 0.228 177.811 177.584 -0.002 0.000 1.383 26 A CA 0.162 52.197 52.037 -0.002 0.000 0.985 26 A CB 0.615 19.613 19.000 -0.002 0.000 1.157 26 A HN 0.257 nan 8.150 nan 0.000 0.497 27 A N 1.704 124.523 122.820 -0.002 0.000 1.786 27 A HA 0.226 4.546 4.320 -0.000 0.000 0.208 27 A C 1.618 179.202 177.584 -0.001 0.000 1.787 27 A CA 0.075 52.112 52.037 -0.001 0.000 1.125 27 A CB 0.060 19.059 19.000 -0.001 0.000 1.082 27 A HN 0.515 nan 8.150 nan 0.000 0.534 28 R N -0.282 120.217 120.500 -0.001 0.000 2.275 28 R HA 0.155 4.495 4.340 -0.000 0.000 0.199 28 R C 0.986 177.285 176.300 -0.001 0.000 0.989 28 R CA 0.670 56.770 56.100 -0.001 0.000 1.016 28 R CB 0.062 30.361 30.300 -0.001 0.000 0.918 28 R HN 0.215 nan 8.270 nan 0.000 0.473 29 R N -0.686 119.813 120.500 -0.001 0.000 2.437 29 R HA 0.135 4.475 4.340 -0.000 0.000 0.257 29 R C 0.923 177.222 176.300 -0.001 0.000 0.927 29 R CA 0.502 56.601 56.100 -0.001 0.000 1.078 29 R CB 0.939 31.238 30.300 -0.002 0.000 1.161 29 R HN 0.207 nan 8.270 nan 0.000 0.529 30 S N -3.825 111.875 115.700 -0.001 0.000 2.126 30 S HA 0.160 4.630 4.470 -0.000 0.000 0.242 30 S C 0.954 175.553 174.600 -0.001 0.000 0.898 30 S CA -0.095 58.104 58.200 -0.001 0.000 1.395 30 S CB -0.248 62.951 63.200 -0.001 0.000 0.966 30 S HN 0.204 nan 8.310 nan 0.000 0.435 31 G N 1.054 109.854 108.800 -0.001 0.000 2.531 31 G HA2 0.713 4.673 3.960 -0.000 0.000 0.281 31 G HA3 0.713 4.673 3.960 -0.000 0.000 0.281 31 G C 0.902 175.802 174.900 -0.000 0.000 1.382 31 G CA -0.056 45.044 45.100 -0.001 0.000 1.045 31 G HN 0.684 nan 8.290 nan 0.000 0.533 32 A N -2.008 120.811 122.820 -0.000 0.000 1.881 32 A HA 0.308 4.628 4.320 -0.000 0.000 0.210 32 A C 1.903 179.487 177.584 0.000 0.000 1.239 32 A CA 2.150 54.187 52.037 0.000 0.000 0.629 32 A CB -0.072 18.928 19.000 0.000 0.000 0.906 32 A HN 0.543 nan 8.150 nan 0.000 0.460 33 Q N -3.049 116.751 119.800 0.000 0.000 2.288 33 Q HA 0.272 4.612 4.340 -0.000 0.000 0.213 33 Q C -0.410 175.590 176.000 0.001 0.000 0.724 33 Q CA 0.822 56.625 55.803 0.001 0.000 0.902 33 Q CB 0.952 29.691 28.738 0.001 0.000 1.286 33 Q HN 0.594 nan 8.270 nan 0.000 0.458 34 V N 1.265 121.180 119.914 0.001 0.000 3.676 34 V HA -0.238 3.882 4.120 -0.000 0.000 0.524 34 V C 0.358 176.453 176.094 0.002 0.000 0.682 34 V CA 1.024 63.325 62.300 0.001 0.000 2.082 34 V CB -0.806 31.017 31.823 0.001 0.000 2.492 34 V HN 0.422 nan 8.190 nan 0.000 0.515 35 S N 3.235 118.936 115.700 0.002 0.000 2.851 35 S HA 0.344 4.814 4.470 -0.000 0.000 0.227 35 S C 1.267 175.869 174.600 0.004 0.000 0.958 35 S CA 0.841 59.043 58.200 0.003 0.000 0.990 35 S CB -0.413 62.790 63.200 0.004 0.000 0.790 35 S HN 2.072 nan 8.310 nan 0.000 0.509 36 G N 3.268 112.070 108.800 0.003 0.000 2.561 36 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.360 36 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.360 36 G C -2.584 172.318 174.900 0.003 0.000 1.328 36 G CA -0.571 44.531 45.100 0.002 0.000 0.918 36 G HN 0.350 nan 8.290 nan 0.000 0.542 37 P HA 0.386 nan 4.420 nan 0.000 0.280 37 P C 0.037 177.341 177.300 0.008 0.000 1.300 37 P CA -0.002 63.101 63.100 0.004 0.000 0.785 37 P CB 0.208 31.908 31.700 0.001 0.000 0.874 38 I N 3.030 123.607 120.570 0.012 0.000 2.321 38 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 38 I C -2.297 173.833 176.117 0.022 0.000 0.998 38 I CA -3.214 58.095 61.300 0.015 0.000 1.227 38 I CB 1.727 39.736 38.000 0.015 0.000 1.368 38 I HN 0.082 nan 8.210 nan 0.000 0.466 39 P HA 0.204 nan 4.420 nan 0.000 0.268 39 P C -0.697 176.627 177.300 0.039 0.000 1.541 39 P CA -0.237 62.882 63.100 0.032 0.000 1.093 39 P CB 1.049 32.764 31.700 0.025 0.000 1.551 40 L N 6.856 128.109 121.223 0.049 0.000 2.350 40 L HA 0.450 4.790 4.340 -0.000 0.000 0.275 40 L C -1.940 174.968 176.870 0.064 0.000 1.099 40 L CA -2.209 52.661 54.840 0.049 0.000 0.808 40 L CB 0.243 42.331 42.059 0.048 0.000 1.149 40 L HN 0.206 nan 8.230 nan 0.000 0.442 41 P HA 0.068 nan 4.420 nan 0.000 0.268 41 P C -0.951 176.384 177.300 0.058 0.000 1.205 41 P CA -0.198 62.933 63.100 0.052 0.000 0.771 41 P CB 0.273 31.992 31.700 0.032 0.000 0.858 42 T N 3.751 118.345 114.554 0.067 0.000 2.889 42 T HA 0.249 4.599 4.350 -0.000 0.000 0.291 42 T C 0.570 175.274 174.700 0.006 0.000 0.995 42 T CA -0.577 61.550 62.100 0.044 0.000 1.092 42 T CB 0.474 69.375 68.868 0.055 0.000 0.954 42 T HN 0.218 nan 8.240 nan 0.000 0.506 43 R N 2.742 123.237 120.500 -0.009 0.000 2.235 43 R HA 0.341 4.681 4.340 -0.000 0.000 0.338 43 R C -0.838 175.440 176.300 -0.038 0.000 1.087 43 R CA -0.292 55.798 56.100 -0.015 0.000 0.948 43 R CB 0.347 30.647 30.300 -0.000 0.000 1.099 43 R HN 0.382 nan 8.270 nan 0.000 0.483 44 V N 5.028 124.914 119.914 -0.047 0.000 2.465 44 V HA 0.359 4.479 4.120 -0.000 0.000 0.279 44 V C 0.957 176.997 176.094 -0.089 0.000 1.045 44 V CA -0.630 61.633 62.300 -0.062 0.000 0.938 44 V CB 1.318 33.109 31.823 -0.053 0.000 0.986 44 V HN 0.473 nan 8.190 nan 0.000 0.467 45 R N 3.961 124.401 120.500 -0.100 0.000 2.700 45 R HA 0.721 5.061 4.340 -0.000 0.000 0.253 45 R C -0.583 175.548 176.300 -0.282 0.000 1.091 45 R CA -0.878 55.086 56.100 -0.226 0.000 1.104 45 R CB 1.335 31.505 30.300 -0.218 0.000 1.202 45 R HN 0.564 nan 8.270 nan 0.000 0.532 46 R N 0.853 121.000 120.500 -0.590 0.000 2.535 46 R HA 0.317 4.657 4.340 -0.000 0.000 0.274 46 R C -1.371 174.546 176.300 -0.639 0.000 1.090 46 R CA -0.537 55.310 56.100 -0.420 0.000 0.930 46 R CB 1.405 31.527 30.300 -0.297 0.000 1.223 46 R HN 0.443 nan 8.270 nan 0.000 0.441 47 F N 0.487 120.459 119.950 0.037 0.000 2.686 47 F HA 0.238 4.765 4.527 0.000 0.000 0.365 47 F C 0.347 176.224 175.800 0.127 0.000 1.196 47 F CA -0.656 57.399 58.000 0.092 0.000 1.198 47 F CB 1.677 40.765 39.000 0.147 0.000 1.454 47 F HN 0.128 nan 8.300 nan 0.000 0.539 48 T N 2.688 117.344 114.554 0.170 0.000 2.779 48 T HA 0.511 4.861 4.350 -0.000 0.000 0.296 48 T C 0.040 174.853 174.700 0.188 0.000 0.938 48 T CA -0.092 62.139 62.100 0.218 0.000 1.119 48 T CB 0.769 69.746 68.868 0.182 0.000 0.891 48 T HN 0.190 nan 8.240 nan 0.000 0.526 49 V N 4.789 124.802 119.914 0.166 0.000 2.789 49 V HA 0.408 4.528 4.120 -0.000 0.000 0.311 49 V C 0.185 176.324 176.094 0.076 0.000 1.073 49 V CA -1.089 61.289 62.300 0.130 0.000 0.921 49 V CB 2.145 34.075 31.823 0.179 0.000 1.009 49 V HN 0.797 nan 8.190 nan 0.000 0.426 50 I N 4.748 125.359 120.570 0.067 0.000 2.576 50 I HA 0.105 4.275 4.170 -0.000 0.000 0.288 50 I C 1.839 177.992 176.117 0.062 0.000 1.126 50 I CA 0.042 61.376 61.300 0.055 0.000 1.362 50 I CB -0.094 37.939 38.000 0.056 0.000 1.419 50 I HN 0.713 nan 8.210 nan 0.000 0.533 51 R N 4.626 125.156 120.500 0.049 0.000 2.292 51 R HA -0.181 4.159 4.340 -0.000 0.000 0.223 51 R C 1.181 177.521 176.300 0.067 0.000 1.088 51 R CA 1.736 57.868 56.100 0.055 0.000 0.849 51 R CB -0.841 29.484 30.300 0.041 0.000 0.852 51 R HN 0.774 nan 8.270 nan 0.000 0.424 52 G N 1.096 109.940 108.800 0.074 0.000 2.528 52 G HA2 0.358 4.318 3.960 -0.000 0.000 0.289 52 G HA3 0.358 4.318 3.960 -0.000 0.000 0.289 52 G C -2.145 172.785 174.900 0.050 0.000 1.192 52 G CA -1.040 44.096 45.100 0.059 0.000 0.921 52 G HN 0.191 nan 8.290 nan 0.000 0.512 53 P HA 0.226 nan 4.420 nan 0.000 0.277 53 P C 0.063 177.418 177.300 0.092 0.000 1.276 53 P CA -0.470 62.662 63.100 0.053 0.000 0.788 53 P CB 0.472 32.207 31.700 0.059 0.000 1.114 54 F N 0.090 119.999 119.950 -0.068 0.000 1.890 54 F HA -0.338 4.189 4.527 0.000 0.000 0.195 54 F C 1.482 177.199 175.800 -0.137 0.000 0.992 54 F CA 1.292 59.239 58.000 -0.089 0.000 0.667 54 F CB -0.203 38.736 39.000 -0.102 0.000 0.979 54 F HN 0.775 nan 8.300 nan 0.000 0.733 55 K N 3.143 123.626 120.400 0.137 0.000 2.413 55 K HA -0.354 3.966 4.320 -0.000 0.000 0.244 55 K C 0.083 176.836 176.600 0.255 0.000 1.515 55 K CA 1.291 57.708 56.287 0.216 0.000 0.820 55 K CB -0.662 32.098 32.500 0.434 0.000 0.792 55 K HN 1.263 nan 8.250 nan 0.000 0.941 56 H N -2.124 117.008 119.070 0.104 0.000 2.969 56 H HA -0.092 4.464 4.556 -0.000 0.000 0.269 56 H C 0.832 176.181 175.328 0.036 0.000 1.230 56 H CA 1.467 57.552 56.048 0.062 0.000 1.123 56 H CB -2.051 27.749 29.762 0.064 0.000 1.289 56 H HN 0.666 nan 8.280 nan 0.000 0.364 57 K N -0.189 120.294 120.400 0.138 0.000 2.520 57 K HA -0.090 4.230 4.320 -0.000 0.000 0.197 57 K C 1.146 177.772 176.600 0.044 0.000 1.043 57 K CA 1.979 58.309 56.287 0.072 0.000 0.944 57 K CB 0.120 32.647 32.500 0.044 0.000 0.770 57 K HN 0.208 nan 8.250 nan 0.000 0.480 58 D N -0.098 120.322 120.400 0.034 0.000 2.336 58 D HA 0.080 4.720 4.640 -0.000 0.000 0.229 58 D C 0.705 176.995 176.300 -0.016 0.000 1.061 58 D CA 0.095 54.093 54.000 -0.002 0.000 0.875 58 D CB 0.222 41.009 40.800 -0.022 0.000 0.904 58 D HN 0.326 nan 8.370 nan 0.000 0.525 59 S N -0.271 115.431 115.700 0.004 0.000 2.907 59 S HA 0.407 4.877 4.470 -0.000 0.000 0.166 59 S C -0.400 174.177 174.600 -0.039 0.000 0.956 59 S CA -0.100 58.092 58.200 -0.014 0.000 1.531 59 S CB 0.253 63.468 63.200 0.025 0.000 0.573 59 S HN 0.187 nan 8.310 nan 0.000 0.488 60 R N 1.020 121.500 120.500 -0.032 0.000 1.000 60 R HA -0.065 4.275 4.340 -0.000 0.000 0.430 60 R C -1.140 175.056 176.300 -0.172 0.000 1.348 60 R CA 0.308 56.371 56.100 -0.062 0.000 0.950 60 R CB -0.945 29.332 30.300 -0.039 0.000 3.022 60 R HN 0.705 nan 8.270 nan 0.000 0.515 61 E N 2.316 122.416 120.200 -0.166 0.000 2.249 61 E HA 0.460 4.810 4.350 -0.000 0.000 0.263 61 E C -0.916 175.504 176.600 -0.300 0.000 0.950 61 E CA -0.816 55.402 56.400 -0.304 0.000 0.827 61 E CB 1.384 30.913 29.700 -0.285 0.000 1.220 61 E HN 0.547 nan 8.360 nan 0.000 0.411 62 H N 0.913 119.671 119.070 -0.520 0.000 2.569 62 H HA 0.491 5.047 4.556 0.000 0.000 0.357 62 H C -1.009 173.908 175.328 -0.685 0.000 1.153 62 H CA -0.866 54.902 56.048 -0.466 0.000 1.193 62 H CB 1.296 30.939 29.762 -0.199 0.000 1.602 62 H HN 0.337 nan 8.280 nan 0.000 0.523 63 F N -0.183 119.883 119.950 0.193 0.000 2.715 63 F HA 0.292 4.819 4.527 -0.000 0.000 0.318 63 F C -0.035 175.867 175.800 0.170 0.000 1.141 63 F CA -0.779 57.315 58.000 0.156 0.000 0.950 63 F CB 2.280 41.372 39.000 0.153 0.000 1.374 63 F HN 0.641 nan 8.300 nan 0.000 0.477 64 E N -0.312 120.125 120.200 0.396 0.000 2.151 64 E HA 0.631 4.981 4.350 -0.000 0.000 0.197 64 E C -1.534 175.186 176.600 0.200 0.000 1.085 64 E CA -0.882 55.662 56.400 0.241 0.000 0.873 64 E CB 2.334 32.081 29.700 0.079 0.000 2.021 64 E HN 0.609 nan 8.360 nan 0.000 0.468 65 L N 0.381 121.624 121.223 0.032 0.000 3.449 65 L HA 0.205 4.545 4.340 -0.000 0.000 0.369 65 L C -0.845 175.910 176.870 -0.191 0.000 1.320 65 L CA -0.422 54.337 54.840 -0.134 0.000 0.963 65 L CB 0.421 42.451 42.059 -0.047 0.000 1.294 65 L HN 0.408 nan 8.230 nan 0.000 0.587 66 R N 0.735 121.146 120.500 -0.149 0.000 3.209 66 R HA -0.031 4.309 4.340 -0.000 0.000 0.307 66 R C -0.288 175.816 176.300 -0.326 0.000 0.723 66 R CA 0.596 56.569 56.100 -0.212 0.000 1.087 66 R CB -0.593 29.589 30.300 -0.197 0.000 0.904 66 R HN 0.112 nan 8.270 nan 0.000 0.383 67 T N 4.583 119.022 114.554 -0.192 0.000 2.801 67 T HA 0.176 4.526 4.350 -0.000 0.000 0.306 67 T C 0.055 174.675 174.700 -0.133 0.000 1.020 67 T CA -0.740 61.333 62.100 -0.044 0.000 0.948 67 T CB 0.412 69.360 68.868 0.133 0.000 0.962 67 T HN 0.400 nan 8.240 nan 0.000 0.465 68 H N 2.890 122.047 119.070 0.145 0.000 2.597 68 H HA 0.453 5.009 4.556 -0.000 0.000 0.370 68 H C 0.184 175.557 175.328 0.075 0.000 1.281 68 H CA -0.541 55.566 56.048 0.100 0.000 1.422 68 H CB 0.736 30.566 29.762 0.113 0.000 1.524 68 H HN 0.448 nan 8.280 nan 0.000 0.607 69 N N 0.861 119.674 118.700 0.189 0.000 2.367 69 N HA 0.291 5.031 4.740 -0.000 0.000 0.278 69 N C -0.582 174.976 175.510 0.081 0.000 1.117 69 N CA -0.694 52.419 53.050 0.106 0.000 0.867 69 N CB 2.762 41.293 38.487 0.072 0.000 1.649 69 N HN 0.418 nan 8.380 nan 0.000 0.479 70 R N 0.903 121.436 120.500 0.055 0.000 2.799 70 R HA 0.552 4.892 4.340 -0.000 0.000 0.270 70 R C 0.204 176.519 176.300 0.026 0.000 1.010 70 R CA -0.594 55.529 56.100 0.037 0.000 0.916 70 R CB 1.229 31.548 30.300 0.032 0.000 1.228 70 R HN 0.537 nan 8.270 nan 0.000 0.469 71 L N 0.291 121.525 121.223 0.019 0.000 3.076 71 L HA 0.153 4.493 4.340 -0.000 0.000 0.271 71 L C 0.853 177.728 176.870 0.009 0.000 1.152 71 L CA 0.021 54.869 54.840 0.013 0.000 0.996 71 L CB 0.380 42.447 42.059 0.013 0.000 1.453 71 L HN 0.472 nan 8.230 nan 0.000 0.571 72 V N -0.764 119.155 119.914 0.009 0.000 0.635 72 V HA -0.452 3.668 4.120 -0.000 0.000 0.092 72 V C 0.264 176.361 176.094 0.005 0.000 1.463 72 V CA 1.832 64.135 62.300 0.005 0.000 3.271 72 V CB -1.169 30.656 31.823 0.003 0.000 0.530 72 V HN 0.732 nan 8.190 nan 0.000 0.535 73 D N -0.286 120.117 120.400 0.004 0.000 6.013 73 D HA -0.125 4.515 4.640 -0.000 0.000 0.242 73 D C -0.803 175.499 176.300 0.003 0.000 1.609 73 D CA 1.217 55.220 54.000 0.004 0.000 1.473 73 D CB -0.392 40.411 40.800 0.005 0.000 0.711 73 D HN 0.731 nan 8.370 nan 0.000 0.388 74 I N 3.424 123.995 120.570 0.002 0.000 2.648 74 I HA 0.432 4.602 4.170 -0.000 0.000 0.304 74 I C 0.733 176.850 176.117 0.001 0.000 1.009 74 I CA -1.306 59.995 61.300 0.001 0.000 1.114 74 I CB 1.579 39.580 38.000 0.000 0.000 1.293 74 I HN 0.280 nan 8.210 nan 0.000 0.449 75 I N 4.889 125.460 120.570 0.001 0.000 2.294 75 I HA 0.101 4.271 4.170 -0.000 0.000 0.295 75 I C 0.122 176.239 176.117 0.001 0.000 1.098 75 I CA 0.137 61.438 61.300 0.001 0.000 1.277 75 I CB -0.262 37.738 38.000 0.001 0.000 1.434 75 I HN 0.690 nan 8.210 nan 0.000 0.498 76 N N 8.118 126.819 118.700 0.001 0.000 4.066 76 N HA -0.108 4.632 4.740 -0.000 0.000 0.315 76 N C -2.398 173.112 175.510 0.000 0.000 2.196 76 N CA -0.243 52.807 53.050 0.000 0.000 2.981 76 N CB 0.445 38.932 38.487 0.000 0.000 0.306 76 N HN 0.313 nan 8.380 nan 0.000 0.757 77 P HA -0.007 nan 4.420 nan 0.000 0.235 77 P C -0.211 177.088 177.300 -0.001 0.000 1.720 77 P CA -0.005 63.094 63.100 -0.000 0.000 1.003 77 P CB -0.654 31.046 31.700 -0.000 0.000 1.968 78 N N 1.824 120.523 118.700 -0.000 0.000 2.305 78 N HA -0.035 4.705 4.740 -0.000 0.000 0.232 78 N C 1.232 176.742 175.510 -0.001 0.000 1.274 78 N CA 0.335 53.385 53.050 -0.001 0.000 0.870 78 N CB 0.689 39.175 38.487 -0.001 0.000 1.105 78 N HN 0.312 nan 8.380 nan 0.000 0.436 79 R N 0.571 121.071 120.500 -0.001 0.000 2.359 79 R HA 0.074 4.414 4.340 -0.000 0.000 0.231 79 R C 0.293 176.592 176.300 -0.001 0.000 0.913 79 R CA 0.134 56.234 56.100 -0.001 0.000 1.075 79 R CB 0.240 30.540 30.300 -0.001 0.000 1.087 79 R HN 0.242 nan 8.270 nan 0.000 0.515 80 K N -0.069 120.331 120.400 -0.001 0.000 2.726 80 K HA 0.196 4.516 4.320 -0.000 0.000 0.209 80 K C -0.101 176.499 176.600 -0.001 0.000 1.082 80 K CA 0.188 56.474 56.287 -0.001 0.000 1.081 80 K CB 0.575 33.074 32.500 -0.001 0.000 0.830 80 K HN -0.077 nan 8.250 nan 0.000 0.470 81 T N -1.614 112.939 114.554 -0.001 0.000 3.384 81 T HA 0.153 4.503 4.350 -0.000 0.000 0.271 81 T C 0.581 175.280 174.700 -0.002 0.000 0.837 81 T CA -0.337 61.763 62.100 -0.002 0.000 0.888 81 T CB -0.108 68.759 68.868 -0.001 0.000 1.224 81 T HN 0.073 nan 8.240 nan 0.000 0.612 82 I N 2.507 123.076 120.570 -0.002 0.000 3.426 82 I HA 0.115 4.285 4.170 -0.000 0.000 0.295 82 I C 1.134 177.250 176.117 -0.002 0.000 1.215 82 I CA 0.895 62.194 61.300 -0.002 0.000 1.383 82 I CB -0.314 37.685 38.000 -0.002 0.000 1.110 82 I HN 0.254 nan 8.210 nan 0.000 0.540 83 E N 0.002 120.201 120.200 -0.002 0.000 2.444 83 E HA -0.006 4.344 4.350 -0.000 0.000 0.203 83 E C 1.806 178.405 176.600 -0.003 0.000 0.847 83 E CA 0.235 56.634 56.400 -0.002 0.000 1.142 83 E CB 0.081 29.780 29.700 -0.002 0.000 1.125 83 E HN 0.387 nan 8.360 nan 0.000 0.521 84 Q N 0.848 120.647 119.800 -0.003 0.000 1.990 84 Q HA 0.034 4.374 4.340 -0.000 0.000 0.200 84 Q C 0.694 176.692 176.000 -0.003 0.000 0.980 84 Q CA 0.941 56.742 55.803 -0.003 0.000 0.832 84 Q CB -0.240 28.496 28.738 -0.003 0.000 0.897 84 Q HN 0.206 nan 8.270 nan 0.000 0.427 85 L N 0.836 122.057 121.223 -0.003 0.000 2.650 85 L HA 0.135 4.475 4.340 -0.000 0.000 0.239 85 L C 0.624 177.491 176.870 -0.004 0.000 1.412 85 L CA -0.434 54.403 54.840 -0.004 0.000 1.219 85 L CB -0.374 41.683 42.059 -0.003 0.000 1.534 85 L HN 0.255 nan 8.230 nan 0.000 0.430 86 M N -0.063 119.535 119.600 -0.004 0.000 2.808 86 M HA 0.237 4.717 4.480 -0.000 0.000 0.184 86 M C 0.576 176.874 176.300 -0.005 0.000 1.446 86 M CA 1.240 56.538 55.300 -0.004 0.000 1.397 86 M CB 0.776 33.374 32.600 -0.003 0.000 0.918 86 M HN 0.065 nan 8.290 nan 0.000 0.515 87 T N 1.799 116.350 114.554 -0.005 0.000 3.418 87 T HA 0.618 4.968 4.350 -0.000 0.000 0.315 87 T C -1.076 173.621 174.700 -0.006 0.000 1.447 87 T CA -0.232 61.865 62.100 -0.005 0.000 1.641 87 T CB -0.034 68.831 68.868 -0.005 0.000 0.904 87 T HN 0.195 nan 8.240 nan 0.000 0.640 88 L N 3.639 124.858 121.223 -0.006 0.000 2.727 88 L HA 0.351 4.691 4.340 -0.000 0.000 0.255 88 L C -1.113 175.753 176.870 -0.007 0.000 0.983 88 L CA -0.717 54.119 54.840 -0.006 0.000 0.945 88 L CB 1.305 43.361 42.059 -0.005 0.000 1.242 88 L HN 0.482 nan 8.230 nan 0.000 0.449 89 D N 2.175 122.570 120.400 -0.008 0.000 2.553 89 D HA 0.457 5.097 4.640 -0.000 0.000 0.249 89 D C 0.005 176.300 176.300 -0.009 0.000 1.062 89 D CA -0.588 53.407 54.000 -0.009 0.000 1.085 89 D CB 3.031 43.825 40.800 -0.011 0.000 1.350 89 D HN 0.395 nan 8.370 nan 0.000 0.575 90 L N -1.233 119.984 121.223 -0.010 0.000 3.227 90 L HA 0.192 4.532 4.340 -0.000 0.000 0.287 90 L C -1.937 174.926 176.870 -0.011 0.000 1.161 90 L CA -0.414 54.420 54.840 -0.009 0.000 1.048 90 L CB 0.424 42.478 42.059 -0.008 0.000 1.541 90 L HN 0.325 nan 8.230 nan 0.000 0.590 91 P HA 0.123 nan 4.420 nan 0.000 0.271 91 P C -0.051 177.237 177.300 -0.021 0.000 1.220 91 P CA 0.191 63.281 63.100 -0.016 0.000 0.768 91 P CB 1.800 33.489 31.700 -0.018 0.000 0.848 92 T N 2.021 116.563 114.554 -0.021 0.000 3.000 92 T HA 0.073 4.423 4.350 -0.000 0.000 0.233 92 T C 1.466 176.139 174.700 -0.045 0.000 1.036 92 T CA 1.248 63.333 62.100 -0.025 0.000 1.333 92 T CB -0.878 67.981 68.868 -0.015 0.000 1.048 92 T HN 0.588 nan 8.240 nan 0.000 0.425 93 G N 1.995 110.764 108.800 -0.052 0.000 3.263 93 G HA2 0.391 4.351 3.960 -0.000 0.000 0.246 93 G HA3 0.391 4.351 3.960 -0.000 0.000 0.246 93 G C -0.561 174.245 174.900 -0.156 0.000 0.982 93 G CA -0.071 44.966 45.100 -0.106 0.000 1.897 93 G HN 0.352 nan 8.290 nan 0.000 0.624 94 V N 0.317 120.163 119.914 -0.113 0.000 2.488 94 V HA 0.270 4.390 4.120 -0.000 0.000 0.293 94 V C -0.184 175.857 176.094 -0.088 0.000 1.027 94 V CA -1.110 61.127 62.300 -0.105 0.000 0.862 94 V CB 1.874 33.663 31.823 -0.057 0.000 1.008 94 V HN 0.542 nan 8.190 nan 0.000 0.428 95 E N 4.840 124.979 120.200 -0.102 0.000 2.301 95 E HA 0.605 4.955 4.350 -0.000 0.000 0.275 95 E C -1.263 175.309 176.600 -0.045 0.000 1.030 95 E CA -0.516 55.842 56.400 -0.070 0.000 0.852 95 E CB 1.330 30.984 29.700 -0.076 0.000 1.060 95 E HN 0.637 nan 8.360 nan 0.000 0.401 96 I N 3.918 124.469 120.570 -0.031 0.000 2.439 96 I HA 0.169 4.339 4.170 -0.000 0.000 0.285 96 I C -0.582 175.526 176.117 -0.014 0.000 1.021 96 I CA -0.733 60.555 61.300 -0.020 0.000 1.091 96 I CB 1.724 39.714 38.000 -0.017 0.000 1.242 96 I HN 0.375 nan 8.210 nan 0.000 0.439 97 E N 7.606 127.800 120.200 -0.010 0.000 2.044 97 E HA 0.266 4.616 4.350 -0.000 0.000 0.282 97 E C -0.050 176.547 176.600 -0.004 0.000 1.031 97 E CA -0.446 55.950 56.400 -0.006 0.000 0.824 97 E CB 1.474 31.172 29.700 -0.003 0.000 1.076 97 E HN 0.541 nan 8.360 nan 0.000 0.395 98 I N 0.376 120.943 120.570 -0.004 0.000 2.270 98 I HA 0.183 4.353 4.170 -0.000 0.000 0.300 98 I C 0.365 176.481 176.117 -0.002 0.000 1.186 98 I CA -0.243 61.056 61.300 -0.003 0.000 1.431 98 I CB -0.256 37.742 38.000 -0.004 0.000 1.485 98 I HN -0.013 nan 8.210 nan 0.000 0.650 99 K N 4.699 125.099 120.400 -0.000 0.000 2.684 99 K HA 0.276 4.596 4.320 -0.000 0.000 0.215 99 K C 1.066 177.666 176.600 0.001 0.000 1.073 99 K CA 0.002 56.289 56.287 0.001 0.000 1.197 99 K CB 0.262 32.763 32.500 0.002 0.000 0.955 99 K HN 0.840 nan 8.250 nan 0.000 0.473 100 T N -0.114 114.440 114.554 0.000 0.000 2.715 100 T HA 0.584 4.934 4.350 -0.000 0.000 0.320 100 T C 0.513 175.213 174.700 0.000 0.000 1.046 100 T CA 0.278 62.378 62.100 0.000 0.000 0.983 100 T CB 0.213 69.081 68.868 -0.000 0.000 1.183 100 T HN 0.128 nan 8.240 nan 0.000 0.522 101 V N 0.000 119.914 119.914 0.000 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556