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 1qp1_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS DYLIWYQQKL GKAPNLLIYD DATA SEQUENCE ASTLETGVPS RFSGSGSGTE YTFTISSLQP EDIATYYcQQ YDDLPYTFGQ DATA SEQUENCE GTKVEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.322 176.300 0.036 0.000 2.045 1 D CA 0.000 54.019 54.000 0.031 0.000 0.868 1 D CB 0.000 40.818 40.800 0.029 0.000 0.688 2 I N 2.462 123.056 120.570 0.041 0.000 2.581 2 I HA 0.107 4.278 4.170 0.001 0.000 0.285 2 I C 0.536 176.679 176.117 0.044 0.000 1.129 2 I CA 0.137 61.461 61.300 0.039 0.000 1.397 2 I CB 0.282 38.303 38.000 0.034 0.000 1.399 2 I HN 0.156 nan 8.210 nan 0.000 0.537 3 Q N 6.404 126.231 119.800 0.044 0.000 2.267 3 Q HA 0.519 4.860 4.340 0.001 0.000 0.255 3 Q C -0.653 175.378 176.000 0.052 0.000 0.923 3 Q CA -0.035 55.798 55.803 0.051 0.000 0.925 3 Q CB 1.141 29.908 28.738 0.048 0.000 1.195 3 Q HN 0.404 nan 8.270 nan 0.000 0.417 4 M N 2.081 121.716 119.600 0.059 0.000 2.167 4 M HA 0.391 4.872 4.480 0.001 0.000 0.333 4 M C -0.870 175.479 176.300 0.083 0.000 1.030 4 M CA -0.504 54.831 55.300 0.058 0.000 0.963 4 M CB 1.264 33.890 32.600 0.042 0.000 1.589 4 M HN 0.501 nan 8.290 nan 0.000 0.431 5 T N 2.397 117.004 114.554 0.087 0.000 2.792 5 T HA 0.601 4.952 4.350 0.001 0.000 0.280 5 T C -0.348 174.424 174.700 0.119 0.000 0.990 5 T CA -0.729 61.430 62.100 0.098 0.000 0.960 5 T CB 2.096 71.014 68.868 0.084 0.000 0.939 5 T HN 0.596 nan 8.240 nan 0.000 0.439 6 Q N 1.654 121.534 119.800 0.134 0.000 2.345 6 Q HA 0.684 5.024 4.340 0.001 0.000 0.268 6 Q C -1.037 175.051 176.000 0.147 0.000 1.054 6 Q CA -0.660 55.244 55.803 0.169 0.000 0.835 6 Q CB 1.680 30.534 28.738 0.193 0.000 1.339 6 Q HN 0.756 nan 8.270 nan 0.000 0.447 7 S N 3.150 118.944 115.700 0.158 0.000 2.537 7 S HA 0.697 5.167 4.470 0.001 0.000 0.270 7 S C -2.838 171.833 174.600 0.119 0.000 1.142 7 S CA -1.218 57.053 58.200 0.118 0.000 0.870 7 S CB 1.827 65.084 63.200 0.096 0.000 1.112 7 S HN 0.531 nan 8.310 nan 0.000 0.466 8 P HA 0.293 nan 4.420 nan 0.000 0.282 8 P C 0.623 177.971 177.300 0.080 0.000 1.287 8 P CA -0.405 62.740 63.100 0.076 0.000 0.792 8 P CB 0.717 32.451 31.700 0.057 0.000 1.163 9 S N -1.708 114.032 115.700 0.066 0.000 2.527 9 S HA 0.119 4.590 4.470 0.001 0.000 0.222 9 S C 0.609 175.242 174.600 0.054 0.000 0.985 9 S CA 0.590 58.827 58.200 0.061 0.000 0.921 9 S CB -0.787 62.446 63.200 0.056 0.000 0.772 9 S HN 0.795 nan 8.310 nan 0.000 0.529 10 S N -0.053 115.680 115.700 0.055 0.000 2.614 10 S HA 0.590 5.060 4.470 0.001 0.000 0.280 10 S C -1.471 173.159 174.600 0.049 0.000 1.111 10 S CA -0.792 57.440 58.200 0.054 0.000 0.847 10 S CB 0.551 63.777 63.200 0.044 0.000 1.079 10 S HN 1.079 nan 8.310 nan 0.000 0.452 11 L N -0.432 120.822 121.223 0.052 0.000 2.568 11 L HA 1.022 5.363 4.340 0.001 0.000 0.257 11 L C -0.734 176.159 176.870 0.040 0.000 1.024 11 L CA -0.612 54.252 54.840 0.039 0.000 0.854 11 L CB 1.726 43.804 42.059 0.032 0.000 1.460 11 L HN 1.039 nan 8.230 nan 0.000 0.409 12 S N -0.062 115.654 115.700 0.027 0.000 2.557 12 S HA 1.017 5.488 4.470 0.001 0.000 0.291 12 S C -0.564 174.044 174.600 0.013 0.000 1.116 12 S CA 0.060 58.275 58.200 0.025 0.000 0.992 12 S CB 1.591 64.805 63.200 0.024 0.000 1.028 12 S HN 1.577 nan 8.310 nan 0.000 0.484 13 A N 2.153 124.979 122.820 0.010 0.000 2.524 13 A HA 0.945 5.266 4.320 0.001 0.000 0.289 13 A C -0.325 177.256 177.584 -0.004 0.000 1.248 13 A CA -0.885 51.150 52.037 -0.004 0.000 0.712 13 A CB 1.147 20.137 19.000 -0.017 0.000 1.312 13 A HN 0.824 nan 8.150 nan 0.000 0.441 14 S N -0.830 114.862 115.700 -0.014 0.000 2.690 14 S HA 0.546 5.017 4.470 0.001 0.000 0.291 14 S C -0.079 174.509 174.600 -0.019 0.000 1.138 14 S CA -0.525 57.668 58.200 -0.012 0.000 1.013 14 S CB 1.490 64.681 63.200 -0.015 0.000 1.053 14 S HN 0.716 nan 8.310 nan 0.000 0.539 15 V N 2.013 121.918 119.914 -0.015 0.000 2.694 15 V HA 0.323 4.444 4.120 0.001 0.000 0.306 15 V C 1.558 177.631 176.094 -0.035 0.000 1.054 15 V CA 1.637 63.924 62.300 -0.022 0.000 1.161 15 V CB -0.123 31.692 31.823 -0.014 0.000 0.916 15 V HN 1.291 nan 8.190 nan 0.000 0.490 16 G N 3.490 112.260 108.800 -0.050 0.000 2.268 16 G HA2 -0.212 3.748 3.960 0.001 0.000 0.240 16 G HA3 -0.212 3.748 3.960 0.001 0.000 0.240 16 G C 0.052 174.909 174.900 -0.072 0.000 1.010 16 G CA 0.140 45.203 45.100 -0.061 0.000 0.618 16 G HN 0.690 nan 8.290 nan 0.000 0.516 17 D N 0.367 120.727 120.400 -0.067 0.000 2.390 17 D HA 0.364 5.004 4.640 0.001 0.000 0.236 17 D C 0.907 177.145 176.300 -0.104 0.000 1.189 17 D CA 0.066 54.022 54.000 -0.073 0.000 0.887 17 D CB 0.394 41.158 40.800 -0.059 0.000 1.198 17 D HN 0.430 nan 8.370 nan 0.000 0.444 18 R N 1.337 121.774 120.500 -0.105 0.000 2.229 18 R HA 0.411 4.752 4.340 0.001 0.000 0.328 18 R C -1.369 174.848 176.300 -0.139 0.000 1.009 18 R CA -0.528 55.489 56.100 -0.138 0.000 0.864 18 R CB 0.573 30.798 30.300 -0.126 0.000 1.085 18 R HN 0.161 nan 8.270 nan 0.000 0.453 19 V N 3.782 123.585 119.914 -0.185 0.000 2.547 19 V HA 0.419 4.539 4.120 0.001 0.000 0.299 19 V C -0.237 175.724 176.094 -0.221 0.000 1.040 19 V CA -0.262 61.934 62.300 -0.173 0.000 0.913 19 V CB 2.266 33.998 31.823 -0.153 0.000 0.992 19 V HN 0.845 nan 8.190 nan 0.000 0.449 20 T N 5.979 120.443 114.554 -0.150 0.000 2.893 20 T HA 0.701 5.052 4.350 0.001 0.000 0.293 20 T C -0.917 173.741 174.700 -0.070 0.000 1.027 20 T CA -0.228 61.780 62.100 -0.154 0.000 0.988 20 T CB 1.232 70.030 68.868 -0.117 0.000 1.043 20 T HN 0.406 nan 8.240 nan 0.000 0.461 21 I N 2.621 123.160 120.570 -0.051 0.000 2.619 21 I HA 0.467 4.638 4.170 0.001 0.000 0.292 21 I C 0.075 176.293 176.117 0.168 0.000 1.100 21 I CA -0.925 60.420 61.300 0.075 0.000 1.043 21 I CB 2.617 40.696 38.000 0.131 0.000 1.239 21 I HN 0.651 nan 8.210 nan 0.000 0.420 22 T N 1.077 115.780 114.554 0.248 0.000 2.888 22 T HA 0.663 5.014 4.350 0.001 0.000 0.284 22 T C -0.798 174.133 174.700 0.386 0.000 1.017 22 T CA -0.666 61.620 62.100 0.310 0.000 1.022 22 T CB 1.680 70.659 68.868 0.184 0.000 1.013 22 T HN 0.584 nan 8.240 nan 0.000 0.465 23 c N 2.522 121.363 118.600 0.401 0.000 2.481 23 c HA 0.721 5.292 4.570 0.001 0.000 0.324 23 c C -0.461 173.767 174.090 0.230 0.000 1.170 23 c CA -0.623 55.863 56.329 0.262 0.000 1.361 23 c CB 1.310 43.885 42.510 0.109 0.000 1.977 23 c HN 1.126 nan 8.230 nan 0.000 0.459 24 Q N 2.968 122.865 119.800 0.160 0.000 2.333 24 Q HA 0.794 5.135 4.340 0.001 0.000 0.267 24 Q C -0.646 175.424 176.000 0.115 0.000 1.012 24 Q CA -0.182 55.705 55.803 0.141 0.000 0.824 24 Q CB 1.651 30.449 28.738 0.100 0.000 1.290 24 Q HN 0.866 nan 8.270 nan 0.000 0.449 25 A N 2.094 124.990 122.820 0.128 0.000 2.282 25 A HA 0.479 4.800 4.320 0.001 0.000 0.319 25 A C 0.524 178.149 177.584 0.069 0.000 1.121 25 A CA -0.160 51.930 52.037 0.088 0.000 0.836 25 A CB 0.944 20.005 19.000 0.101 0.000 1.146 25 A HN 1.045 nan 8.150 nan 0.000 0.494 26 S N -0.020 115.712 115.700 0.054 0.000 2.593 26 S HA 0.213 4.684 4.470 0.001 0.000 0.217 26 S C 0.417 175.042 174.600 0.041 0.000 0.966 26 S CA 0.233 58.460 58.200 0.045 0.000 0.914 26 S CB -0.261 62.963 63.200 0.040 0.000 0.776 26 S HN 0.697 nan 8.310 nan 0.000 0.523 27 Q N 0.306 120.133 119.800 0.046 0.000 2.534 27 Q HA 0.260 4.600 4.340 0.001 0.000 0.290 27 Q C -1.913 174.119 176.000 0.053 0.000 0.991 27 Q CA -0.876 54.952 55.803 0.041 0.000 0.783 27 Q CB 1.319 30.078 28.738 0.036 0.000 1.470 27 Q HN 0.307 nan 8.270 nan 0.000 0.406 28 D N 1.991 122.419 120.400 0.046 0.000 2.401 28 D HA 0.062 4.703 4.640 0.001 0.000 0.254 28 D C 0.340 176.677 176.300 0.062 0.000 1.192 28 D CA 0.098 54.132 54.000 0.058 0.000 0.885 28 D CB 0.707 41.530 40.800 0.038 0.000 1.147 28 D HN 0.590 nan 8.370 nan 0.000 0.478 29 I N 0.096 120.715 120.570 0.081 0.000 3.891 29 I HA 0.099 4.269 4.170 0.001 0.000 0.331 29 I C 0.308 176.444 176.117 0.032 0.000 1.406 29 I CA -0.711 60.616 61.300 0.045 0.000 1.139 29 I CB -0.372 37.618 38.000 -0.017 0.000 1.056 29 I HN 0.205 nan 8.210 nan 0.000 0.399 30 S N 1.275 116.986 115.700 0.018 0.000 3.549 30 S HA -0.275 4.196 4.470 0.001 0.000 0.366 30 S C 0.299 174.694 174.600 -0.341 0.000 1.012 30 S CA 1.031 59.181 58.200 -0.083 0.000 1.141 30 S CB -1.926 61.263 63.200 -0.018 0.000 0.910 30 S HN 0.873 nan 8.310 nan 0.000 0.471 31 D N -2.358 117.937 120.400 -0.175 0.000 3.077 31 D HA -0.170 4.470 4.640 0.001 0.000 0.212 31 D C -0.484 175.474 176.300 -0.571 0.000 1.125 31 D CA 1.479 55.323 54.000 -0.260 0.000 0.970 31 D CB -1.575 39.116 40.800 -0.181 0.000 1.110 31 D HN 0.772 nan 8.370 nan 0.000 0.419 32 Y N 0.291 120.355 120.300 -0.394 0.000 2.714 32 Y HA 0.532 5.083 4.550 0.001 0.000 0.333 32 Y C 0.326 175.868 175.900 -0.596 0.000 1.220 32 Y CA -0.515 57.107 58.100 -0.797 0.000 1.513 32 Y CB 0.311 38.090 38.460 -1.137 0.000 1.435 32 Y HN 0.059 nan 8.280 nan 0.000 0.489 33 L N 2.787 123.883 121.223 -0.212 0.000 2.401 33 L HA 0.748 5.089 4.340 0.001 0.000 0.266 33 L C -1.213 175.559 176.870 -0.162 0.000 0.991 33 L CA -0.630 54.030 54.840 -0.301 0.000 0.818 33 L CB 1.832 43.433 42.059 -0.763 0.000 1.321 33 L HN 0.295 nan 8.230 nan 0.000 0.413 34 I N 2.073 122.415 120.570 -0.381 0.000 2.689 34 I HA 0.408 4.579 4.170 0.001 0.000 0.299 34 I C -1.461 174.260 176.117 -0.660 0.000 1.059 34 I CA -0.233 60.794 61.300 -0.454 0.000 1.055 34 I CB 2.073 39.664 38.000 -0.681 0.000 1.243 34 I HN 0.551 nan 8.210 nan 0.000 0.425 35 W N 4.221 125.291 121.300 -0.382 0.000 2.529 35 W HA 0.566 5.227 4.660 0.001 0.000 0.321 35 W C -1.016 175.258 176.519 -0.409 0.000 1.047 35 W CA -0.297 56.831 57.345 -0.362 0.000 1.216 35 W CB 1.055 30.261 29.460 -0.422 0.000 1.357 35 W HN 0.215 nan 8.180 nan 0.000 0.489 36 Y N 1.233 121.627 120.300 0.156 0.000 2.509 36 Y HA 0.374 4.925 4.550 0.001 0.000 0.341 36 Y C 0.037 175.989 175.900 0.087 0.000 1.038 36 Y CA -1.272 56.897 58.100 0.115 0.000 1.089 36 Y CB 2.127 40.691 38.460 0.173 0.000 1.241 36 Y HN 0.283 nan 8.280 nan 0.000 0.468 37 Q N 2.715 122.605 119.800 0.150 0.000 2.333 37 Q HA 0.335 4.676 4.340 0.001 0.000 0.267 37 Q C -1.540 174.411 176.000 -0.082 0.000 1.012 37 Q CA -0.852 54.842 55.803 -0.183 0.000 0.824 37 Q CB 1.776 30.413 28.738 -0.169 0.000 1.290 37 Q HN 0.765 nan 8.270 nan 0.000 0.449 38 Q N 4.151 123.868 119.800 -0.139 0.000 2.363 38 Q HA 0.295 4.636 4.340 0.001 0.000 0.265 38 Q C -1.128 174.827 176.000 -0.075 0.000 1.032 38 Q CA -0.589 55.194 55.803 -0.033 0.000 0.746 38 Q CB 1.147 29.939 28.738 0.089 0.000 1.237 38 Q HN 0.498 nan 8.270 nan 0.000 0.475 39 K N 2.474 122.842 120.400 -0.053 0.000 2.295 39 K HA 0.134 4.454 4.320 0.001 0.000 0.270 39 K C 0.171 176.762 176.600 -0.015 0.000 1.011 39 K CA -0.510 55.758 56.287 -0.031 0.000 0.953 39 K CB 0.722 33.217 32.500 -0.009 0.000 0.956 39 K HN 0.621 nan 8.250 nan 0.000 0.477 40 L N 2.365 123.585 121.223 -0.007 0.000 2.667 40 L HA -0.118 4.223 4.340 0.001 0.000 0.278 40 L C 0.973 177.841 176.870 -0.003 0.000 1.217 40 L CA 1.841 56.680 54.840 -0.001 0.000 0.935 40 L CB -0.949 41.113 42.059 0.005 0.000 1.193 40 L HN 1.060 nan 8.230 nan 0.000 0.493 41 G N 3.684 112.480 108.800 -0.007 0.000 2.153 41 G HA2 -0.305 3.656 3.960 0.001 0.000 0.252 41 G HA3 -0.305 3.656 3.960 0.001 0.000 0.252 41 G C 0.259 175.149 174.900 -0.017 0.000 0.994 41 G CA 0.769 45.862 45.100 -0.012 0.000 0.698 41 G HN 0.624 nan 8.290 nan 0.000 0.521 42 K N -0.454 119.934 120.400 -0.019 0.000 2.352 42 K HA 0.849 5.169 4.320 0.001 0.000 0.240 42 K C 0.441 177.020 176.600 -0.035 0.000 1.017 42 K CA 0.064 56.338 56.287 -0.022 0.000 0.851 42 K CB 1.664 34.157 32.500 -0.013 0.000 1.261 42 K HN 0.623 nan 8.250 nan 0.000 0.451 43 A N 1.655 124.451 122.820 -0.040 0.000 2.322 43 A HA 0.501 4.822 4.320 0.001 0.000 0.269 43 A C -2.293 175.257 177.584 -0.056 0.000 1.094 43 A CA -1.311 50.687 52.037 -0.065 0.000 0.807 43 A CB -0.370 18.591 19.000 -0.065 0.000 1.047 43 A HN 0.432 nan 8.150 nan 0.000 0.487 44 P HA 0.094 nan 4.420 nan 0.000 0.266 44 P C -0.695 176.622 177.300 0.028 0.000 1.195 44 P CA -0.006 63.057 63.100 -0.061 0.000 0.768 44 P CB 0.377 31.906 31.700 -0.285 0.000 0.838 45 N N 1.859 120.642 118.700 0.138 0.000 2.342 45 N HA 0.295 5.035 4.740 0.001 0.000 0.293 45 N C -0.848 174.823 175.510 0.268 0.000 1.026 45 N CA -0.638 52.507 53.050 0.158 0.000 0.857 45 N CB 1.147 39.676 38.487 0.070 0.000 1.256 45 N HN 0.324 nan 8.380 nan 0.000 0.484 46 L N 3.613 124.984 121.223 0.247 0.000 2.455 46 L HA 0.158 4.499 4.340 0.001 0.000 0.272 46 L C 0.736 177.616 176.870 0.016 0.000 1.174 46 L CA 0.168 55.050 54.840 0.069 0.000 0.869 46 L CB 0.508 42.573 42.059 0.011 0.000 1.130 46 L HN 0.580 nan 8.230 nan 0.000 0.474 47 L N 5.152 126.355 121.223 -0.032 0.000 2.519 47 L HA 0.351 4.691 4.340 0.001 0.000 0.194 47 L C 0.057 176.962 176.870 0.058 0.000 1.072 47 L CA 0.085 54.915 54.840 -0.018 0.000 0.845 47 L CB 0.449 42.465 42.059 -0.071 0.000 1.138 47 L HN 0.493 nan 8.230 nan 0.000 0.487 48 I N -0.671 119.947 120.570 0.081 0.000 2.647 48 I HA 0.261 4.431 4.170 0.001 0.000 0.295 48 I C -1.192 174.988 176.117 0.105 0.000 1.078 48 I CA -0.855 60.515 61.300 0.116 0.000 1.048 48 I CB 2.267 40.416 38.000 0.248 0.000 1.239 48 I HN -0.022 nan 8.210 nan 0.000 0.421 49 Y N 1.404 121.706 120.300 0.004 0.000 2.602 49 Y HA 0.518 5.069 4.550 0.001 0.000 0.342 49 Y C 0.149 176.094 175.900 0.075 0.000 1.029 49 Y CA -1.322 56.765 58.100 -0.021 0.000 1.080 49 Y CB 0.914 39.323 38.460 -0.086 0.000 1.284 49 Y HN 0.624 nan 8.280 nan 0.000 0.485 50 D N 1.003 121.579 120.400 0.293 0.000 2.751 50 D HA -0.316 4.325 4.640 0.001 0.000 0.233 50 D C 1.121 177.430 176.300 0.015 0.000 1.149 50 D CA 1.491 55.571 54.000 0.134 0.000 0.682 50 D CB -0.898 39.976 40.800 0.122 0.000 1.068 50 D HN 1.337 nan 8.370 nan 0.000 0.429 51 A N -1.119 121.720 122.820 0.032 0.000 2.617 51 A HA -0.395 3.926 4.320 0.001 0.000 0.236 51 A C 1.554 179.250 177.584 0.187 0.000 0.551 51 A CA 2.911 55.012 52.037 0.107 0.000 1.144 51 A CB -1.798 17.309 19.000 0.179 0.000 1.384 51 A HN 1.207 nan 8.150 nan 0.000 0.694 52 S N -2.123 113.619 115.700 0.070 0.000 2.960 52 S HA 0.476 4.946 4.470 0.001 0.000 0.256 52 S C 0.077 174.644 174.600 -0.056 0.000 1.017 52 S CA 0.862 59.091 58.200 0.049 0.000 1.144 52 S CB 0.168 63.398 63.200 0.048 0.000 1.109 52 S HN 0.954 nan 8.310 nan 0.000 0.638 53 T N 3.716 118.147 114.554 -0.204 0.000 2.749 53 T HA 0.452 4.803 4.350 0.001 0.000 0.287 53 T C -0.111 174.373 174.700 -0.360 0.000 0.970 53 T CA -0.487 61.390 62.100 -0.370 0.000 0.980 53 T CB 0.836 69.236 68.868 -0.780 0.000 0.924 53 T HN 0.299 nan 8.240 nan 0.000 0.456 54 L N 2.971 124.105 121.223 -0.149 0.000 2.426 54 L HA 0.263 4.604 4.340 0.001 0.000 0.271 54 L C 0.987 177.870 176.870 0.021 0.000 1.169 54 L CA -0.307 54.521 54.840 -0.021 0.000 0.836 54 L CB 0.636 42.719 42.059 0.039 0.000 1.112 54 L HN 0.552 nan 8.230 nan 0.000 0.465 55 E N 1.509 121.785 120.200 0.128 0.000 2.366 55 E HA 0.081 4.432 4.350 0.001 0.000 0.266 55 E C -0.456 176.224 176.600 0.134 0.000 1.051 55 E CA -0.165 56.369 56.400 0.223 0.000 0.884 55 E CB 0.932 30.741 29.700 0.180 0.000 1.006 55 E HN 0.437 nan 8.360 nan 0.000 0.417 56 T N 2.235 116.868 114.554 0.132 0.000 2.866 56 T HA 0.272 4.623 4.350 0.001 0.000 0.293 56 T C 1.024 175.771 174.700 0.077 0.000 1.005 56 T CA 1.261 63.416 62.100 0.091 0.000 1.162 56 T CB 0.096 69.010 68.868 0.077 0.000 0.968 56 T HN 0.648 nan 8.240 nan 0.000 0.530 57 G N 2.406 111.250 108.800 0.073 0.000 2.195 57 G HA2 -0.221 3.740 3.960 0.001 0.000 0.224 57 G HA3 -0.221 3.740 3.960 0.001 0.000 0.224 57 G C 0.183 175.136 174.900 0.088 0.000 0.990 57 G CA -0.212 44.931 45.100 0.071 0.000 0.639 57 G HN 0.774 nan 8.290 nan 0.000 0.514 58 V N 2.749 122.722 119.914 0.099 0.000 2.583 58 V HA 0.447 4.568 4.120 0.001 0.000 0.287 58 V C -1.273 174.940 176.094 0.198 0.000 1.051 58 V CA -1.161 61.219 62.300 0.134 0.000 1.010 58 V CB 1.208 33.093 31.823 0.104 0.000 0.988 58 V HN 0.167 nan 8.190 nan 0.000 0.478 59 P HA 0.068 nan 4.420 nan 0.000 0.266 59 P C 0.692 178.124 177.300 0.221 0.000 1.195 59 P CA 0.017 63.258 63.100 0.235 0.000 0.768 59 P CB 0.475 32.329 31.700 0.257 0.000 0.838 60 S N 2.591 118.346 115.700 0.091 0.000 2.603 60 S HA -0.138 4.333 4.470 0.001 0.000 0.229 60 S C 1.460 176.039 174.600 -0.035 0.000 0.972 60 S CA 0.196 58.422 58.200 0.043 0.000 0.935 60 S CB -0.673 62.535 63.200 0.013 0.000 0.769 60 S HN 0.575 nan 8.310 nan 0.000 0.536 61 R N -0.005 120.423 120.500 -0.120 0.000 2.280 61 R HA 0.140 4.481 4.340 0.001 0.000 0.207 61 R C -0.613 175.421 176.300 -0.443 0.000 1.043 61 R CA 0.253 56.170 56.100 -0.305 0.000 1.006 61 R CB -0.335 29.729 30.300 -0.394 0.000 0.885 61 R HN 0.381 nan 8.270 nan 0.000 0.467 62 F N 1.454 121.346 119.950 -0.096 0.000 2.404 62 F HA 0.381 4.908 4.527 0.001 0.000 0.339 62 F C 0.360 176.080 175.800 -0.133 0.000 1.105 62 F CA -0.313 57.605 58.000 -0.136 0.000 1.087 62 F CB 1.843 40.875 39.000 0.054 0.000 1.143 62 F HN 0.092 nan 8.300 nan 0.000 0.491 63 S N 1.598 117.256 115.700 -0.069 0.000 2.547 63 S HA 0.878 5.348 4.470 0.001 0.000 0.270 63 S C -0.974 173.573 174.600 -0.088 0.000 1.150 63 S CA -0.579 57.591 58.200 -0.050 0.000 0.850 63 S CB 1.626 64.773 63.200 -0.087 0.000 1.118 63 S HN 1.039 nan 8.310 nan 0.000 0.461 64 G N 0.559 109.376 108.800 0.029 0.000 2.571 64 G HA2 0.790 4.751 3.960 0.001 0.000 0.304 64 G HA3 0.790 4.751 3.960 0.001 0.000 0.304 64 G C -0.685 174.290 174.900 0.124 0.000 1.314 64 G CA -0.232 44.927 45.100 0.099 0.000 0.975 64 G HN 1.785 nan 8.290 nan 0.000 0.485 65 S N -0.577 115.225 115.700 0.170 0.000 2.672 65 S HA 0.964 5.434 4.470 0.001 0.000 0.271 65 S C -0.006 174.699 174.600 0.175 0.000 1.171 65 S CA 0.331 58.612 58.200 0.134 0.000 0.817 65 S CB 1.562 64.787 63.200 0.042 0.000 1.150 65 S HN 2.718 nan 8.310 nan 0.000 0.478 66 G N -0.061 108.764 108.800 0.043 0.000 2.408 66 G HA2 0.472 4.433 3.960 0.001 0.000 0.682 66 G HA3 0.472 4.433 3.960 0.001 0.000 0.682 66 G C -0.521 174.190 174.900 -0.314 0.000 1.303 66 G CA 0.309 45.299 45.100 -0.183 0.000 0.966 66 G HN 2.545 nan 8.290 nan 0.000 0.560 67 S N -1.645 113.668 115.700 -0.646 0.000 2.611 67 S HA 0.922 5.393 4.470 0.001 0.000 0.270 67 S C 1.017 175.384 174.600 -0.389 0.000 1.131 67 S CA 0.759 58.722 58.200 -0.395 0.000 0.826 67 S CB 1.148 64.274 63.200 -0.124 0.000 1.095 67 S HN 3.225 nan 8.310 nan 0.000 0.461 68 G N 1.506 110.243 108.800 -0.105 0.000 2.652 68 G HA2 -0.273 3.688 3.960 0.001 0.000 0.278 68 G HA3 -0.273 3.688 3.960 0.001 0.000 0.278 68 G C 0.818 175.733 174.900 0.024 0.000 1.263 68 G CA 1.310 46.383 45.100 -0.045 0.000 0.966 68 G HN 2.329 nan 8.290 nan 0.000 0.544 69 T N -1.557 112.976 114.554 -0.036 0.000 3.040 69 T HA 0.523 4.874 4.350 0.001 0.000 0.266 69 T C 0.470 175.194 174.700 0.040 0.000 1.005 69 T CA 1.220 63.359 62.100 0.065 0.000 0.906 69 T CB 0.924 69.818 68.868 0.044 0.000 1.082 69 T HN 0.720 nan 8.240 nan 0.000 0.531 70 E N 0.454 120.548 120.200 -0.177 0.000 2.155 70 E HA 0.465 4.816 4.350 0.001 0.000 0.264 70 E C -1.658 174.741 176.600 -0.335 0.000 0.886 70 E CA -0.819 55.511 56.400 -0.118 0.000 0.752 70 E CB 1.079 30.731 29.700 -0.080 0.000 1.133 70 E HN 0.375 nan 8.360 nan 0.000 0.414 71 Y N 1.057 121.440 120.300 0.140 0.000 2.549 71 Y HA 0.431 4.982 4.550 0.001 0.000 0.339 71 Y C 0.009 176.115 175.900 0.343 0.000 1.053 71 Y CA -0.625 57.614 58.100 0.231 0.000 1.105 71 Y CB 2.445 41.053 38.460 0.247 0.000 1.258 71 Y HN 0.313 nan 8.280 nan 0.000 0.478 72 T N 0.840 115.680 114.554 0.477 0.000 2.881 72 T HA 0.456 4.807 4.350 0.001 0.000 0.290 72 T C -1.435 173.318 174.700 0.088 0.000 1.000 72 T CA -0.665 61.594 62.100 0.265 0.000 0.978 72 T CB 1.219 70.141 68.868 0.089 0.000 0.997 72 T HN 0.483 nan 8.240 nan 0.000 0.443 73 F N 2.051 121.709 119.950 -0.487 0.000 2.444 73 F HA 0.635 5.162 4.527 0.001 0.000 0.342 73 F C -0.415 175.090 175.800 -0.493 0.000 1.121 73 F CA -0.209 57.230 58.000 -0.936 0.000 0.997 73 F CB 1.383 39.189 39.000 -1.990 0.000 1.130 73 F HN 0.553 nan 8.300 nan 0.000 0.454 74 T N 7.124 121.078 114.554 -1.000 0.000 2.876 74 T HA 0.540 4.890 4.350 0.001 0.000 0.289 74 T C -0.604 173.541 174.700 -0.926 0.000 1.014 74 T CA -0.548 61.094 62.100 -0.763 0.000 0.986 74 T CB 1.597 70.219 68.868 -0.411 0.000 1.021 74 T HN 0.410 nan 8.240 nan 0.000 0.458 75 I N 2.803 122.949 120.570 -0.708 0.000 2.405 75 I HA 0.215 4.386 4.170 0.001 0.000 0.280 75 I C 1.601 177.474 176.117 -0.407 0.000 1.027 75 I CA -0.573 60.361 61.300 -0.609 0.000 1.161 75 I CB 1.592 39.271 38.000 -0.536 0.000 1.300 75 I HN 0.767 nan 8.210 nan 0.000 0.463 76 S N 3.541 119.021 115.700 -0.367 0.000 2.400 76 S HA -0.118 4.353 4.470 0.001 0.000 0.232 76 S C 0.880 175.352 174.600 -0.214 0.000 1.025 76 S CA 1.080 59.127 58.200 -0.255 0.000 0.993 76 S CB 0.001 63.073 63.200 -0.212 0.000 0.808 76 S HN 0.697 nan 8.310 nan 0.000 0.478 77 S N 0.315 115.869 115.700 -0.243 0.000 2.536 77 S HA 0.451 4.921 4.470 0.001 0.000 0.246 77 S C -1.017 173.473 174.600 -0.183 0.000 1.077 77 S CA -0.892 57.202 58.200 -0.176 0.000 1.091 77 S CB 0.618 63.733 63.200 -0.141 0.000 1.148 77 S HN 0.382 nan 8.310 nan 0.000 0.447 78 L N 4.100 125.235 121.223 -0.146 0.000 2.559 78 L HA 0.414 4.754 4.340 0.001 0.000 0.274 78 L C -0.104 176.728 176.870 -0.064 0.000 1.205 78 L CA 1.320 56.096 54.840 -0.107 0.000 0.907 78 L CB 0.367 42.385 42.059 -0.068 0.000 1.153 78 L HN 0.721 nan 8.230 nan 0.000 0.490 79 Q N 6.252 126.029 119.800 -0.039 0.000 2.301 79 Q HA 0.427 4.767 4.340 0.001 0.000 0.267 79 Q C -1.736 174.286 176.000 0.037 0.000 1.035 79 Q CA -2.423 53.378 55.803 -0.003 0.000 0.856 79 Q CB 1.135 29.878 28.738 0.007 0.000 1.337 79 Q HN 0.323 nan 8.270 nan 0.000 0.450 80 P HA -0.191 nan 4.420 nan 0.000 0.218 80 P C 0.516 177.860 177.300 0.073 0.000 1.148 80 P CA 1.352 64.481 63.100 0.048 0.000 0.822 80 P CB 0.314 32.035 31.700 0.036 0.000 0.784 81 E N -0.811 119.439 120.200 0.083 0.000 2.478 81 E HA -0.127 4.223 4.350 0.001 0.000 0.198 81 E C 0.379 177.079 176.600 0.167 0.000 1.046 81 E CA 0.726 57.191 56.400 0.109 0.000 0.870 81 E CB -0.671 29.093 29.700 0.107 0.000 0.818 81 E HN 0.256 nan 8.360 nan 0.000 0.527 82 D N 1.129 121.649 120.400 0.199 0.000 2.339 82 D HA 0.145 4.785 4.640 0.001 0.000 0.217 82 D C 0.389 176.884 176.300 0.327 0.000 1.050 82 D CA 0.019 54.224 54.000 0.341 0.000 0.856 82 D CB 0.103 41.094 40.800 0.319 0.000 0.922 82 D HN 0.264 nan 8.370 nan 0.000 0.518 83 I N 1.572 122.258 120.570 0.194 0.000 2.578 83 I HA 0.179 4.350 4.170 0.001 0.000 0.286 83 I C 0.678 176.865 176.117 0.117 0.000 1.126 83 I CA 0.153 61.548 61.300 0.158 0.000 1.380 83 I CB 0.032 38.090 38.000 0.097 0.000 1.408 83 I HN -0.072 nan 8.210 nan 0.000 0.532 84 A N 4.686 127.575 122.820 0.116 0.000 2.573 84 A HA 0.698 5.018 4.320 0.001 0.000 0.310 84 A C -0.717 176.800 177.584 -0.112 0.000 1.142 84 A CA -0.580 51.418 52.037 -0.064 0.000 0.620 84 A CB 1.145 19.989 19.000 -0.259 0.000 1.382 84 A HN 0.374 nan 8.150 nan 0.000 0.545 85 T N 0.781 115.189 114.554 -0.243 0.000 2.824 85 T HA 0.640 4.990 4.350 0.001 0.000 0.280 85 T C -1.443 172.970 174.700 -0.477 0.000 0.995 85 T CA 0.282 62.238 62.100 -0.239 0.000 1.009 85 T CB 0.368 69.117 68.868 -0.199 0.000 0.955 85 T HN 0.341 nan 8.240 nan 0.000 0.452 86 Y N 1.591 121.792 120.300 -0.164 0.000 2.387 86 Y HA 0.604 5.155 4.550 0.001 0.000 0.336 86 Y C -0.534 175.265 175.900 -0.169 0.000 1.067 86 Y CA -0.802 57.258 58.100 -0.066 0.000 1.114 86 Y CB 1.290 39.757 38.460 0.011 0.000 1.208 86 Y HN 0.572 nan 8.280 nan 0.000 0.458 87 Y N 0.829 121.349 120.300 0.367 0.000 2.524 87 Y HA 0.543 5.094 4.550 0.001 0.000 0.347 87 Y C -0.328 175.672 175.900 0.167 0.000 1.005 87 Y CA -1.496 56.804 58.100 0.333 0.000 1.025 87 Y CB 1.631 40.345 38.460 0.423 0.000 1.275 87 Y HN 0.764 nan 8.280 nan 0.000 0.460 88 c N 1.513 120.128 118.600 0.025 0.000 2.435 88 c HA 0.847 5.418 4.570 0.001 0.000 0.333 88 c C -0.721 173.156 174.090 -0.356 0.000 1.202 88 c CA -0.615 55.325 56.329 -0.649 0.000 1.830 88 c CB 1.260 43.033 42.510 -1.229 0.000 2.326 88 c HN 0.909 nan 8.230 nan 0.000 0.507 89 Q N 1.774 121.272 119.800 -0.504 0.000 2.331 89 Q HA 0.505 4.846 4.340 0.001 0.000 0.272 89 Q C -1.287 174.477 176.000 -0.393 0.000 1.062 89 Q CA -0.149 55.336 55.803 -0.530 0.000 0.806 89 Q CB 2.108 30.328 28.738 -0.864 0.000 1.312 89 Q HN 0.933 nan 8.270 nan 0.000 0.431 90 Q N 2.048 121.673 119.800 -0.292 0.000 2.243 90 Q HA 0.263 4.603 4.340 0.001 0.000 0.252 90 Q C -0.843 175.000 176.000 -0.263 0.000 0.909 90 Q CA -0.222 55.447 55.803 -0.224 0.000 0.922 90 Q CB 0.525 29.173 28.738 -0.149 0.000 1.215 90 Q HN 0.700 nan 8.270 nan 0.000 0.427 91 Y N -0.424 119.579 120.300 -0.494 0.000 2.706 91 Y HA 0.414 4.965 4.550 0.001 0.000 0.255 91 Y C 0.233 175.877 175.900 -0.425 0.000 1.163 91 Y CA -1.195 56.374 58.100 -0.885 0.000 1.174 91 Y CB -0.023 37.824 38.460 -1.022 0.000 1.200 91 Y HN 0.768 nan 8.280 nan 0.000 0.544 92 D N 0.545 120.748 120.400 -0.328 0.000 2.224 92 D HA -0.035 4.606 4.640 0.001 0.000 0.205 92 D C -0.228 176.019 176.300 -0.087 0.000 0.965 92 D CA 1.375 55.233 54.000 -0.235 0.000 0.852 92 D CB 0.392 41.175 40.800 -0.029 0.000 0.947 92 D HN 0.436 nan 8.370 nan 0.000 0.494 93 D N -1.696 118.755 120.400 0.084 0.000 2.683 93 D HA 0.241 4.882 4.640 0.001 0.000 0.246 93 D C -1.426 175.036 176.300 0.270 0.000 1.238 93 D CA -0.602 53.490 54.000 0.154 0.000 0.759 93 D CB 0.964 41.799 40.800 0.058 0.000 1.349 93 D HN -0.086 nan 8.370 nan 0.000 0.426 94 L N 2.336 123.602 121.223 0.072 0.000 2.350 94 L HA 0.491 4.832 4.340 0.001 0.000 0.275 94 L C -1.649 175.210 176.870 -0.018 0.000 1.099 94 L CA -1.372 53.415 54.840 -0.088 0.000 0.808 94 L CB 0.864 42.774 42.059 -0.249 0.000 1.149 94 L HN 0.282 nan 8.230 nan 0.000 0.442 95 P HA 0.103 nan 4.420 nan 0.000 0.280 95 P C -1.189 176.194 177.300 0.138 0.000 1.244 95 P CA -0.433 62.656 63.100 -0.019 0.000 0.784 95 P CB 0.435 32.139 31.700 0.007 0.000 0.913 96 Y N 1.475 121.782 120.300 0.011 0.000 2.632 96 Y HA 0.144 4.694 4.550 0.001 0.000 0.329 96 Y C 1.469 177.376 175.900 0.012 0.000 1.174 96 Y CA -0.182 57.913 58.100 -0.009 0.000 1.469 96 Y CB -0.530 37.921 38.460 -0.015 0.000 1.242 96 Y HN 0.312 nan 8.280 nan 0.000 0.540 97 T N 1.166 115.799 114.554 0.132 0.000 2.912 97 T HA 0.736 5.086 4.350 0.001 0.000 0.288 97 T C -0.720 174.002 174.700 0.038 0.000 1.030 97 T CA -0.831 61.352 62.100 0.139 0.000 1.020 97 T CB 1.521 70.449 68.868 0.100 0.000 1.056 97 T HN 0.159 nan 8.240 nan 0.000 0.480 98 F N 0.291 120.254 119.950 0.022 0.000 2.470 98 F HA 0.669 5.197 4.527 0.001 0.000 0.329 98 F C 1.238 177.077 175.800 0.066 0.000 1.072 98 F CA -0.491 57.524 58.000 0.025 0.000 0.989 98 F CB 1.448 40.422 39.000 -0.042 0.000 1.193 98 F HN 0.958 nan 8.300 nan 0.000 0.481 99 G N 0.538 109.510 108.800 0.288 0.000 2.634 99 G HA2 0.244 4.205 3.960 0.001 0.000 0.255 99 G HA3 0.244 4.205 3.960 0.001 0.000 0.255 99 G C 0.126 175.230 174.900 0.341 0.000 1.205 99 G CA -0.383 44.862 45.100 0.242 0.000 0.884 99 G HN 0.673 nan 8.290 nan 0.000 0.549 100 Q N -0.387 119.560 119.800 0.244 0.000 2.436 100 Q HA 0.304 4.645 4.340 0.001 0.000 0.209 100 Q C 1.295 177.448 176.000 0.255 0.000 0.965 100 Q CA 1.003 56.945 55.803 0.232 0.000 0.910 100 Q CB -0.025 28.799 28.738 0.145 0.000 0.980 100 Q HN 1.231 nan 8.270 nan 0.000 0.491 101 G N -0.731 108.174 108.800 0.175 0.000 2.719 101 G HA2 -0.124 3.837 3.960 0.001 0.000 0.686 101 G HA3 -0.124 3.837 3.960 0.001 0.000 0.686 101 G C -0.655 174.173 174.900 -0.120 0.000 1.201 101 G CA -0.556 44.371 45.100 -0.289 0.000 0.768 101 G HN -0.003 nan 8.290 nan 0.000 0.629 102 T N 2.315 116.803 114.554 -0.111 0.000 2.847 102 T HA 0.483 4.834 4.350 0.001 0.000 0.291 102 T C 0.241 174.980 174.700 0.066 0.000 0.998 102 T CA -0.598 61.529 62.100 0.045 0.000 0.967 102 T CB 1.483 70.443 68.868 0.154 0.000 0.954 102 T HN 0.673 nan 8.240 nan 0.000 0.441 103 K N 3.243 123.672 120.400 0.049 0.000 2.297 103 K HA 0.493 4.814 4.320 0.001 0.000 0.286 103 K C -0.774 175.900 176.600 0.124 0.000 1.053 103 K CA -0.419 55.909 56.287 0.068 0.000 0.940 103 K CB 0.597 33.118 32.500 0.036 0.000 1.019 103 K HN 0.317 nan 8.250 nan 0.000 0.475 104 V N 4.510 124.540 119.914 0.194 0.000 2.398 104 V HA 0.279 4.400 4.120 0.001 0.000 0.286 104 V C -0.327 175.850 176.094 0.139 0.000 1.026 104 V CA -0.555 61.858 62.300 0.189 0.000 0.868 104 V CB 1.436 33.440 31.823 0.302 0.000 0.982 104 V HN 0.852 nan 8.190 nan 0.000 0.443 105 E N 3.368 123.622 120.200 0.090 0.000 2.339 105 E HA 0.638 4.988 4.350 0.001 0.000 0.262 105 E C -1.206 175.426 176.600 0.052 0.000 0.934 105 E CA -0.835 55.606 56.400 0.068 0.000 0.802 105 E CB 2.830 32.560 29.700 0.050 0.000 1.275 105 E HN 0.520 nan 8.360 nan 0.000 0.427 106 I N 2.205 122.801 120.570 0.043 0.000 2.378 106 I HA 0.430 4.601 4.170 0.001 0.000 0.291 106 I C -0.391 175.739 176.117 0.022 0.000 0.992 106 I CA -0.377 60.941 61.300 0.030 0.000 1.154 106 I CB 1.095 39.114 38.000 0.031 0.000 1.315 106 I HN 0.397 nan 8.210 nan 0.000 0.448 107 K N 0.000 120.409 120.400 0.014 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.294 56.287 0.011 0.000 0.838 107 K CB 0.000 32.508 32.500 0.014 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543