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 3dvi_1_A DATA FIRST_RESID 0 DATA SEQUENCE TDIQMTQSPS SLSASVGDRV TITcQASQDI SNYLIWYQQK PGKAPKLLIY DATA SEQUENCE DASNLETGVP SRFSGSGSGT DFTFTISSLQ PEDIATYYcQ QYHNLPPYTF DATA SEQUENCE GPGTKLEIK 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.714 174.700 0.024 0.000 1.109 0 T CA 0.000 62.110 62.100 0.017 0.000 1.349 0 T CB 0.000 68.873 68.868 0.008 0.000 0.612 1 D N 1.721 122.134 120.400 0.022 0.000 2.348 1 D HA 0.517 5.271 4.640 0.191 0.000 0.253 1 D C -0.232 176.089 176.300 0.036 0.000 1.161 1 D CA 0.031 54.047 54.000 0.028 0.000 0.876 1 D CB 0.760 41.574 40.800 0.022 0.000 1.160 1 D HN 0.524 nan 8.370 nan 0.000 0.459 2 I N 2.786 123.383 120.570 0.045 0.000 2.362 2 I HA 0.182 4.467 4.170 0.191 0.000 0.289 2 I C -0.292 175.851 176.117 0.044 0.000 0.994 2 I CA -0.892 60.434 61.300 0.043 0.000 1.158 2 I CB 1.422 39.449 38.000 0.045 0.000 1.315 2 I HN 0.051 nan 8.210 nan 0.000 0.451 3 Q N 6.345 126.171 119.800 0.043 0.000 2.271 3 Q HA 0.562 5.017 4.340 0.191 0.000 0.258 3 Q C -0.815 175.215 176.000 0.050 0.000 0.936 3 Q CA -0.323 55.510 55.803 0.049 0.000 0.909 3 Q CB 1.893 30.661 28.738 0.049 0.000 1.253 3 Q HN 0.414 nan 8.270 nan 0.000 0.440 4 M N 2.045 121.678 119.600 0.055 0.000 2.268 4 M HA 0.434 5.029 4.480 0.191 0.000 0.344 4 M C -0.292 176.057 176.300 0.082 0.000 1.106 4 M CA -0.501 54.831 55.300 0.053 0.000 1.010 4 M CB 1.224 33.835 32.600 0.019 0.000 1.649 4 M HN 0.756 nan 8.290 nan 0.000 0.443 5 T N 0.689 115.298 114.554 0.092 0.000 2.940 5 T HA 0.768 5.233 4.350 0.191 0.000 0.288 5 T C -0.652 174.128 174.700 0.133 0.000 1.033 5 T CA -0.824 61.339 62.100 0.105 0.000 1.033 5 T CB 2.742 71.666 68.868 0.092 0.000 1.079 5 T HN 0.693 nan 8.240 nan 0.000 0.496 6 Q N 0.360 120.246 119.800 0.144 0.000 2.309 6 Q HA 0.592 5.046 4.340 0.191 0.000 0.273 6 Q C -1.904 174.193 176.000 0.161 0.000 1.040 6 Q CA -0.625 55.290 55.803 0.187 0.000 0.834 6 Q CB 2.015 30.878 28.738 0.208 0.000 1.345 6 Q HN 0.889 nan 8.270 nan 0.000 0.414 7 S N 3.653 119.456 115.700 0.171 0.000 2.541 7 S HA 0.669 5.254 4.470 0.191 0.000 0.271 7 S C -2.820 171.852 174.600 0.120 0.000 1.133 7 S CA -0.962 57.314 58.200 0.127 0.000 0.876 7 S CB 2.038 65.297 63.200 0.098 0.000 1.105 7 S HN 0.569 nan 8.310 nan 0.000 0.470 8 P HA 0.403 nan 4.420 nan 0.000 0.278 8 P C 0.140 177.490 177.300 0.082 0.000 1.266 8 P CA -0.539 62.605 63.100 0.074 0.000 0.807 8 P CB 0.797 32.529 31.700 0.053 0.000 1.094 9 S N -0.666 115.077 115.700 0.071 0.000 2.402 9 S HA -0.005 4.579 4.470 0.191 0.000 0.229 9 S C 1.060 175.696 174.600 0.060 0.000 1.021 9 S CA 0.983 59.224 58.200 0.068 0.000 0.974 9 S CB -0.386 62.850 63.200 0.060 0.000 0.800 9 S HN 0.781 nan 8.310 nan 0.000 0.484 10 S N -0.147 115.586 115.700 0.056 0.000 2.556 10 S HA 0.771 5.356 4.470 0.191 0.000 0.271 10 S C -1.443 173.187 174.600 0.050 0.000 1.135 10 S CA -0.913 57.319 58.200 0.054 0.000 0.858 10 S CB 2.127 65.354 63.200 0.045 0.000 1.114 10 S HN 0.092 nan 8.310 nan 0.000 0.468 11 L N 0.865 122.119 121.223 0.052 0.000 2.466 11 L HA 0.847 5.301 4.340 0.191 0.000 0.258 11 L C -1.089 175.803 176.870 0.037 0.000 0.973 11 L CA -0.035 54.828 54.840 0.038 0.000 0.826 11 L CB 2.201 44.279 42.059 0.031 0.000 1.372 11 L HN 0.971 nan 8.230 nan 0.000 0.409 12 S N 2.807 118.522 115.700 0.024 0.000 2.707 12 S HA 0.973 5.557 4.470 0.191 0.000 0.303 12 S C -0.879 173.728 174.600 0.010 0.000 1.132 12 S CA 0.296 58.510 58.200 0.022 0.000 1.046 12 S CB 0.871 64.083 63.200 0.021 0.000 1.004 12 S HN 1.118 nan 8.310 nan 0.000 0.483 13 A N 3.405 126.230 122.820 0.008 0.000 2.524 13 A HA 0.938 5.373 4.320 0.191 0.000 0.286 13 A C -0.572 177.009 177.584 -0.006 0.000 1.203 13 A CA -0.716 51.317 52.037 -0.006 0.000 0.736 13 A CB 1.469 20.456 19.000 -0.021 0.000 1.322 13 A HN 0.675 nan 8.150 nan 0.000 0.424 14 S N -0.748 114.942 115.700 -0.016 0.000 2.621 14 S HA 0.545 5.129 4.470 0.191 0.000 0.302 14 S C -0.226 174.361 174.600 -0.022 0.000 1.093 14 S CA -0.550 57.641 58.200 -0.014 0.000 1.017 14 S CB 1.597 64.787 63.200 -0.016 0.000 1.077 14 S HN 0.690 nan 8.310 nan 0.000 0.517 15 V N 2.214 122.118 119.914 -0.016 0.000 2.617 15 V HA 0.351 4.586 4.120 0.191 0.000 0.304 15 V C 1.500 177.573 176.094 -0.035 0.000 1.040 15 V CA 1.743 64.030 62.300 -0.022 0.000 1.149 15 V CB -0.008 31.808 31.823 -0.012 0.000 0.914 15 V HN 1.310 nan 8.190 nan 0.000 0.487 16 G N 3.660 112.429 108.800 -0.052 0.000 2.234 16 G HA2 -0.187 3.888 3.960 0.191 0.000 0.235 16 G HA3 -0.187 3.888 3.960 0.191 0.000 0.235 16 G C 0.007 174.862 174.900 -0.074 0.000 0.997 16 G CA 0.054 45.117 45.100 -0.061 0.000 0.623 16 G HN 0.662 nan 8.290 nan 0.000 0.514 17 D N 0.337 120.693 120.400 -0.073 0.000 2.357 17 D HA 0.486 5.240 4.640 0.191 0.000 0.242 17 D C 0.814 177.044 176.300 -0.117 0.000 1.153 17 D CA -0.068 53.883 54.000 -0.081 0.000 0.918 17 D CB 0.723 41.483 40.800 -0.067 0.000 1.181 17 D HN 0.466 nan 8.370 nan 0.000 0.435 18 R N 0.686 121.113 120.500 -0.122 0.000 2.312 18 R HA 0.493 4.947 4.340 0.191 0.000 0.311 18 R C -1.305 174.900 176.300 -0.158 0.000 1.004 18 R CA -0.539 55.463 56.100 -0.162 0.000 0.902 18 R CB 0.690 30.900 30.300 -0.151 0.000 1.073 18 R HN 0.139 nan 8.270 nan 0.000 0.457 19 V N 3.628 123.417 119.914 -0.208 0.000 2.555 19 V HA 0.445 4.680 4.120 0.191 0.000 0.302 19 V C -0.507 175.449 176.094 -0.229 0.000 1.038 19 V CA -0.546 61.642 62.300 -0.188 0.000 0.887 19 V CB 2.279 33.987 31.823 -0.191 0.000 0.991 19 V HN 0.881 nan 8.190 nan 0.000 0.434 20 T N 5.952 120.413 114.554 -0.157 0.000 2.824 20 T HA 0.701 5.165 4.350 0.191 0.000 0.282 20 T C -0.569 174.086 174.700 -0.076 0.000 0.993 20 T CA -0.203 61.807 62.100 -0.150 0.000 0.967 20 T CB 1.213 70.018 68.868 -0.105 0.000 0.960 20 T HN 0.373 nan 8.240 nan 0.000 0.441 21 I N 2.868 123.400 120.570 -0.063 0.000 2.569 21 I HA 0.528 4.813 4.170 0.191 0.000 0.296 21 I C 0.386 176.561 176.117 0.096 0.000 1.028 21 I CA -0.833 60.490 61.300 0.040 0.000 1.082 21 I CB 2.395 40.440 38.000 0.076 0.000 1.264 21 I HN 0.673 nan 8.210 nan 0.000 0.429 22 T N 1.387 116.065 114.554 0.207 0.000 2.912 22 T HA 0.667 5.132 4.350 0.191 0.000 0.288 22 T C -0.707 174.264 174.700 0.451 0.000 1.030 22 T CA -0.620 61.667 62.100 0.310 0.000 1.020 22 T CB 1.667 70.648 68.868 0.189 0.000 1.056 22 T HN 0.566 nan 8.240 nan 0.000 0.480 23 c N 1.337 120.256 118.600 0.531 0.000 2.707 23 c HA 0.786 5.471 4.570 0.191 0.000 0.313 23 c C -0.529 173.758 174.090 0.329 0.000 1.209 23 c CA -0.564 55.984 56.329 0.365 0.000 1.635 23 c CB 1.831 44.453 42.510 0.187 0.000 2.206 23 c HN 1.056 nan 8.230 nan 0.000 0.485 24 Q N 1.290 121.226 119.800 0.226 0.000 2.323 24 Q HA 0.671 5.126 4.340 0.191 0.000 0.271 24 Q C -0.988 175.107 176.000 0.158 0.000 1.048 24 Q CA -0.251 55.671 55.803 0.198 0.000 0.792 24 Q CB 1.840 30.651 28.738 0.121 0.000 1.280 24 Q HN 0.919 nan 8.270 nan 0.000 0.441 25 A N 1.657 124.590 122.820 0.188 0.000 2.304 25 A HA 0.390 4.824 4.320 0.191 0.000 0.301 25 A C 0.763 178.394 177.584 0.078 0.000 1.132 25 A CA -0.033 52.072 52.037 0.114 0.000 0.819 25 A CB 0.866 19.945 19.000 0.133 0.000 1.094 25 A HN 0.924 nan 8.150 nan 0.000 0.492 26 S N 0.512 116.245 115.700 0.055 0.000 2.561 26 S HA 0.075 4.660 4.470 0.191 0.000 0.225 26 S C 0.533 175.153 174.600 0.033 0.000 0.977 26 S CA 0.757 58.983 58.200 0.042 0.000 0.926 26 S CB -0.486 62.737 63.200 0.038 0.000 0.769 26 S HN 0.939 nan 8.310 nan 0.000 0.533 27 Q N -0.612 119.208 119.800 0.034 0.000 2.590 27 Q HA 0.390 4.845 4.340 0.191 0.000 0.295 27 Q C -1.952 174.057 176.000 0.014 0.000 0.973 27 Q CA -1.018 54.798 55.803 0.022 0.000 0.768 27 Q CB 0.453 29.205 28.738 0.024 0.000 1.479 27 Q HN 0.033 nan 8.270 nan 0.000 0.419 28 D N 1.520 121.915 120.400 -0.008 0.000 2.417 28 D HA 0.144 4.899 4.640 0.191 0.000 0.250 28 D C 0.363 176.581 176.300 -0.137 0.000 1.166 28 D CA 0.177 54.149 54.000 -0.047 0.000 0.881 28 D CB 0.677 41.443 40.800 -0.056 0.000 1.164 28 D HN 0.595 nan 8.370 nan 0.000 0.467 29 I N 0.280 120.750 120.570 -0.167 0.000 3.833 29 I HA 0.169 4.454 4.170 0.191 0.000 0.328 29 I C 0.753 176.550 176.117 -0.532 0.000 1.554 29 I CA -0.724 60.315 61.300 -0.435 0.000 1.116 29 I CB 0.225 38.091 38.000 -0.223 0.000 1.182 29 I HN 0.180 nan 8.210 nan 0.000 0.459 30 S N 3.413 118.910 115.700 -0.338 0.000 3.927 30 S HA -0.320 4.265 4.470 0.191 0.000 0.618 30 S C 0.892 175.577 174.600 0.140 0.000 2.201 30 S CA 2.084 60.218 58.200 -0.108 0.000 4.160 30 S CB -0.994 62.111 63.200 -0.159 0.000 0.266 30 S HN 0.929 nan 8.310 nan 0.000 0.760 31 N N 0.965 119.807 118.700 0.236 0.000 2.328 31 N HA 0.142 4.997 4.740 0.191 0.000 0.247 31 N C -0.901 174.631 175.510 0.036 0.000 1.165 31 N CA -0.008 53.178 53.050 0.227 0.000 0.873 31 N CB -0.423 38.169 38.487 0.175 0.000 1.125 31 N HN 0.677 nan 8.380 nan 0.000 0.513 32 Y N 1.026 121.094 120.300 -0.387 0.000 2.667 32 Y HA 0.369 5.031 4.550 0.187 0.000 0.340 32 Y C -0.289 174.816 175.900 -1.324 0.000 1.303 32 Y CA -0.812 56.785 58.100 -0.838 0.000 1.769 32 Y CB 0.355 38.396 38.460 -0.698 0.000 1.804 32 Y HN 0.091 nan 8.280 nan 0.000 0.451 33 L N 2.683 123.432 121.223 -0.789 0.000 2.464 33 L HA 0.622 5.077 4.340 0.191 0.000 0.266 33 L C -1.418 175.261 176.870 -0.319 0.000 0.965 33 L CA -0.469 53.942 54.840 -0.714 0.000 0.833 33 L CB 1.605 43.004 42.059 -1.101 0.000 1.296 33 L HN 0.279 nan 8.230 nan 0.000 0.405 34 I N 2.939 123.342 120.570 -0.280 0.000 2.562 34 I HA 0.422 4.706 4.170 0.191 0.000 0.301 34 I C -1.329 174.415 176.117 -0.622 0.000 1.003 34 I CA -0.303 60.813 61.300 -0.307 0.000 1.127 34 I CB 1.846 39.636 38.000 -0.349 0.000 1.304 34 I HN 0.596 nan 8.210 nan 0.000 0.446 35 W N 4.570 125.663 121.300 -0.344 0.000 2.475 35 W HA 0.511 5.292 4.660 0.203 0.000 0.317 35 W C -1.000 175.267 176.519 -0.420 0.000 1.046 35 W CA -0.366 56.764 57.345 -0.358 0.000 1.215 35 W CB 1.038 30.237 29.460 -0.434 0.000 1.335 35 W HN 0.191 nan 8.180 nan 0.000 0.471 36 Y N 1.318 121.750 120.300 0.219 0.000 2.487 36 Y HA 0.358 5.286 4.550 0.629 0.000 0.337 36 Y C 0.118 176.095 175.900 0.127 0.000 1.076 36 Y CA -1.348 56.856 58.100 0.174 0.000 1.115 36 Y CB 1.892 40.495 38.460 0.238 0.000 1.235 36 Y HN 0.300 nan 8.280 nan 0.000 0.468 37 Q N 2.478 122.385 119.800 0.179 0.000 2.293 37 Q HA 0.381 4.836 4.340 0.191 0.000 0.261 37 Q C -1.463 174.502 176.000 -0.058 0.000 0.960 37 Q CA -0.817 54.879 55.803 -0.178 0.000 0.882 37 Q CB 1.554 30.214 28.738 -0.130 0.000 1.275 37 Q HN 0.781 nan 8.270 nan 0.000 0.445 38 Q N 3.531 123.256 119.800 -0.124 0.000 2.292 38 Q HA 0.366 4.820 4.340 0.191 0.000 0.270 38 Q C -1.480 174.486 176.000 -0.057 0.000 1.024 38 Q CA -0.585 55.213 55.803 -0.009 0.000 0.768 38 Q CB 1.529 30.346 28.738 0.132 0.000 1.250 38 Q HN 0.507 nan 8.270 nan 0.000 0.447 39 K N 3.682 124.062 120.400 -0.033 0.000 2.098 39 K HA 0.491 4.926 4.320 0.191 0.000 0.258 39 K C -2.482 174.115 176.600 -0.005 0.000 0.973 39 K CA -1.963 54.312 56.287 -0.019 0.000 0.898 39 K CB 1.068 33.564 32.500 -0.007 0.000 1.057 39 K HN 0.438 nan 8.250 nan 0.000 0.447 40 P HA -0.023 nan 4.420 nan 0.000 0.265 40 P C 0.445 177.743 177.300 -0.003 0.000 1.193 40 P CA 0.608 63.710 63.100 0.002 0.000 0.765 40 P CB 0.435 32.139 31.700 0.006 0.000 0.823 41 G N 0.956 109.750 108.800 -0.010 0.000 2.168 41 G HA2 -0.220 3.854 3.960 0.191 0.000 0.263 41 G HA3 -0.220 3.854 3.960 0.191 0.000 0.263 41 G C 0.082 174.971 174.900 -0.018 0.000 0.977 41 G CA 0.127 45.218 45.100 -0.014 0.000 0.659 41 G HN 0.522 nan 8.290 nan 0.000 0.533 42 K N -0.136 120.253 120.400 -0.019 0.000 2.340 42 K HA 0.818 5.253 4.320 0.191 0.000 0.244 42 K C 0.461 177.038 176.600 -0.037 0.000 0.973 42 K CA -0.113 56.161 56.287 -0.022 0.000 0.828 42 K CB 1.866 34.359 32.500 -0.011 0.000 1.226 42 K HN 0.600 nan 8.250 nan 0.000 0.437 43 A N 2.145 124.939 122.820 -0.044 0.000 2.366 43 A HA 0.426 4.861 4.320 0.191 0.000 0.249 43 A C -2.147 175.399 177.584 -0.063 0.000 1.084 43 A CA -0.944 51.049 52.037 -0.072 0.000 0.794 43 A CB -0.682 18.277 19.000 -0.068 0.000 1.034 43 A HN 0.352 nan 8.150 nan 0.000 0.491 44 P HA 0.175 nan 4.420 nan 0.000 0.268 44 P C -0.650 176.675 177.300 0.040 0.000 1.204 44 P CA 0.086 63.136 63.100 -0.083 0.000 0.768 44 P CB 0.412 31.887 31.700 -0.375 0.000 0.842 45 K N 3.500 124.001 120.400 0.169 0.000 2.213 45 K HA 0.323 4.758 4.320 0.191 0.000 0.270 45 K C -0.546 176.245 176.600 0.319 0.000 1.002 45 K CA -0.978 55.422 56.287 0.189 0.000 0.868 45 K CB 0.514 33.063 32.500 0.082 0.000 1.093 45 K HN 0.289 nan 8.250 nan 0.000 0.454 46 L N 5.444 126.826 121.223 0.265 0.000 2.477 46 L HA 0.056 4.510 4.340 0.191 0.000 0.272 46 L C -0.224 176.661 176.870 0.025 0.000 1.157 46 L CA 0.359 55.245 54.840 0.077 0.000 0.889 46 L CB 0.516 42.598 42.059 0.039 0.000 1.158 46 L HN 0.828 nan 8.230 nan 0.000 0.473 47 L N 5.955 127.175 121.223 -0.004 0.000 2.433 47 L HA 0.382 4.836 4.340 0.191 0.000 0.200 47 L C 0.149 177.087 176.870 0.115 0.000 1.059 47 L CA 0.665 55.513 54.840 0.013 0.000 0.835 47 L CB -0.005 42.044 42.059 -0.017 0.000 1.076 47 L HN 0.469 nan 8.230 nan 0.000 0.481 48 I N -0.556 120.107 120.570 0.155 0.000 2.582 48 I HA 0.289 4.574 4.170 0.191 0.000 0.292 48 I C -0.969 175.239 176.117 0.151 0.000 1.066 48 I CA -0.821 60.595 61.300 0.194 0.000 1.053 48 I CB 1.758 39.976 38.000 0.363 0.000 1.241 48 I HN 0.099 nan 8.210 nan 0.000 0.421 49 Y N 1.720 122.036 120.300 0.026 0.000 2.570 49 Y HA 0.570 5.231 4.550 0.184 0.000 0.345 49 Y C -0.079 175.839 175.900 0.030 0.000 1.014 49 Y CA -1.476 56.612 58.100 -0.019 0.000 1.063 49 Y CB 0.775 39.183 38.460 -0.087 0.000 1.272 49 Y HN 0.568 nan 8.280 nan 0.000 0.477 50 D N 1.627 122.095 120.400 0.113 0.000 2.686 50 D HA -0.245 4.510 4.640 0.191 0.000 0.235 50 D C 1.188 177.453 176.300 -0.058 0.000 1.160 50 D CA 1.774 55.764 54.000 -0.016 0.000 0.645 50 D CB -1.189 39.575 40.800 -0.060 0.000 1.039 50 D HN 1.471 nan 8.370 nan 0.000 0.423 51 A N -1.344 121.475 122.820 -0.002 0.000 3.275 51 A HA -0.381 4.053 4.320 0.191 0.000 0.241 51 A C 1.773 179.471 177.584 0.189 0.000 0.607 51 A CA 2.930 55.056 52.037 0.148 0.000 1.181 51 A CB -1.762 17.393 19.000 0.258 0.000 1.304 51 A HN 1.286 nan 8.150 nan 0.000 0.682 52 S N -1.479 114.237 115.700 0.027 0.000 2.817 52 S HA 0.306 4.891 4.470 0.191 0.000 0.262 52 S C -0.099 174.437 174.600 -0.106 0.000 1.051 52 S CA 0.458 58.663 58.200 0.008 0.000 1.185 52 S CB -0.410 62.797 63.200 0.013 0.000 1.152 52 S HN 0.646 nan 8.310 nan 0.000 0.653 53 N N 2.388 120.892 118.700 -0.326 0.000 2.408 53 N HA 0.458 5.313 4.740 0.191 0.000 0.257 53 N C -1.089 174.208 175.510 -0.355 0.000 1.064 53 N CA -0.515 52.222 53.050 -0.522 0.000 0.952 53 N CB 1.140 38.919 38.487 -1.179 0.000 1.093 53 N HN 0.247 nan 8.380 nan 0.000 0.490 54 L N 2.463 123.636 121.223 -0.083 0.000 2.369 54 L HA 0.198 4.652 4.340 0.191 0.000 0.279 54 L C 0.246 177.205 176.870 0.149 0.000 1.108 54 L CA -0.341 54.533 54.840 0.056 0.000 0.852 54 L CB 0.185 42.287 42.059 0.072 0.000 1.169 54 L HN 0.445 nan 8.230 nan 0.000 0.452 55 E N 3.103 123.437 120.200 0.223 0.000 2.384 55 E HA 0.095 4.560 4.350 0.191 0.000 0.266 55 E C -0.468 176.215 176.600 0.138 0.000 1.012 55 E CA 0.076 56.629 56.400 0.256 0.000 0.901 55 E CB 0.506 30.321 29.700 0.191 0.000 0.967 55 E HN 0.716 nan 8.360 nan 0.000 0.435 56 T N 3.889 118.511 114.554 0.113 0.000 2.905 56 T HA 0.324 4.789 4.350 0.191 0.000 0.299 56 T C 1.173 175.907 174.700 0.055 0.000 1.024 56 T CA 0.743 62.886 62.100 0.072 0.000 1.151 56 T CB 0.198 69.096 68.868 0.049 0.000 0.987 56 T HN 0.801 nan 8.240 nan 0.000 0.535 57 G N 1.893 110.727 108.800 0.055 0.000 2.241 57 G HA2 -0.248 3.826 3.960 0.191 0.000 0.244 57 G HA3 -0.248 3.826 3.960 0.191 0.000 0.244 57 G C 0.183 175.120 174.900 0.061 0.000 0.998 57 G CA -0.112 45.018 45.100 0.051 0.000 0.621 57 G HN 0.825 nan 8.290 nan 0.000 0.519 58 V N 2.832 122.787 119.914 0.069 0.000 2.498 58 V HA 0.460 4.694 4.120 0.191 0.000 0.279 58 V C -1.389 174.798 176.094 0.156 0.000 1.048 58 V CA -1.352 60.993 62.300 0.075 0.000 0.967 58 V CB 1.333 33.174 31.823 0.030 0.000 0.988 58 V HN 0.138 nan 8.190 nan 0.000 0.473 59 P HA 0.048 nan 4.420 nan 0.000 0.266 59 P C 0.858 178.318 177.300 0.267 0.000 1.195 59 P CA 0.078 63.334 63.100 0.260 0.000 0.768 59 P CB 0.500 32.403 31.700 0.338 0.000 0.838 60 S N 3.051 118.827 115.700 0.126 0.000 2.500 60 S HA -0.193 4.391 4.470 0.191 0.000 0.239 60 S C 1.452 176.052 174.600 0.002 0.000 0.989 60 S CA 0.565 58.807 58.200 0.069 0.000 0.951 60 S CB -0.750 62.466 63.200 0.027 0.000 0.759 60 S HN 0.551 nan 8.310 nan 0.000 0.523 61 R N -0.050 120.411 120.500 -0.066 0.000 2.285 61 R HA 0.136 4.591 4.340 0.191 0.000 0.213 61 R C -0.393 175.635 176.300 -0.453 0.000 1.068 61 R CA 0.398 56.331 56.100 -0.278 0.000 1.004 61 R CB -0.601 29.467 30.300 -0.386 0.000 0.873 61 R HN 0.414 nan 8.270 nan 0.000 0.467 62 F N 1.651 121.526 119.950 -0.125 0.000 2.404 62 F HA 0.365 5.012 4.527 0.201 0.000 0.339 62 F C 0.504 176.196 175.800 -0.180 0.000 1.105 62 F CA -0.385 57.490 58.000 -0.209 0.000 1.087 62 F CB 1.717 40.701 39.000 -0.027 0.000 1.143 62 F HN 0.091 nan 8.300 nan 0.000 0.491 63 S N 1.072 116.690 115.700 -0.136 0.000 2.625 63 S HA 0.962 5.547 4.470 0.191 0.000 0.271 63 S C -0.789 173.757 174.600 -0.090 0.000 1.161 63 S CA -0.760 57.398 58.200 -0.070 0.000 0.820 63 S CB 1.825 64.964 63.200 -0.101 0.000 1.137 63 S HN 1.014 nan 8.310 nan 0.000 0.470 64 G N -0.040 108.774 108.800 0.023 0.000 2.704 64 G HA2 0.758 4.833 3.960 0.191 0.000 0.293 64 G HA3 0.758 4.833 3.960 0.191 0.000 0.293 64 G C -0.992 173.987 174.900 0.130 0.000 1.421 64 G CA -0.242 44.917 45.100 0.099 0.000 0.870 64 G HN 1.714 nan 8.290 nan 0.000 0.492 65 S N -1.340 114.476 115.700 0.194 0.000 2.625 65 S HA 0.968 5.553 4.470 0.191 0.000 0.271 65 S C -0.228 174.515 174.600 0.238 0.000 1.161 65 S CA -0.108 58.189 58.200 0.162 0.000 0.820 65 S CB 1.772 65.009 63.200 0.061 0.000 1.137 65 S HN 2.692 nan 8.310 nan 0.000 0.470 66 G N -0.373 108.504 108.800 0.128 0.000 2.379 66 G HA2 0.432 4.506 3.960 0.191 0.000 0.609 66 G HA3 0.432 4.506 3.960 0.191 0.000 0.609 66 G C -0.920 173.968 174.900 -0.020 0.000 1.484 66 G CA -0.166 44.886 45.100 -0.079 0.000 0.921 66 G HN 1.684 nan 8.290 nan 0.000 0.658 67 S N 0.188 115.741 115.700 -0.245 0.000 2.603 67 S HA 0.900 5.484 4.470 0.191 0.000 0.274 67 S C 0.733 175.211 174.600 -0.203 0.000 1.168 67 S CA 1.350 59.512 58.200 -0.064 0.000 0.963 67 S CB 0.984 64.192 63.200 0.013 0.000 1.078 67 S HN 2.892 nan 8.310 nan 0.000 0.477 68 G N 3.294 112.047 108.800 -0.079 0.000 2.539 68 G HA2 -0.195 3.879 3.960 0.191 0.000 0.230 68 G HA3 -0.195 3.879 3.960 0.191 0.000 0.230 68 G C 0.758 175.627 174.900 -0.053 0.000 1.758 68 G CA 0.987 46.031 45.100 -0.093 0.000 1.433 68 G HN 1.740 nan 8.290 nan 0.000 0.494 69 T N -2.328 112.105 114.554 -0.201 0.000 2.966 69 T HA 0.383 4.848 4.350 0.191 0.000 0.254 69 T C -0.086 174.517 174.700 -0.161 0.000 0.961 69 T CA 1.046 63.116 62.100 -0.049 0.000 0.915 69 T CB 0.899 69.755 68.868 -0.019 0.000 1.186 69 T HN 0.396 nan 8.240 nan 0.000 0.505 70 D N 1.015 121.110 120.400 -0.509 0.000 2.308 70 D HA 0.585 5.340 4.640 0.191 0.000 0.242 70 D C -1.415 174.465 176.300 -0.700 0.000 1.059 70 D CA -0.262 53.524 54.000 -0.357 0.000 0.830 70 D CB 1.531 42.218 40.800 -0.189 0.000 1.161 70 D HN 0.223 nan 8.370 nan 0.000 0.494 71 F N 0.179 120.214 119.950 0.143 0.000 2.563 71 F HA 0.426 5.078 4.527 0.207 0.000 0.316 71 F C 0.575 176.565 175.800 0.316 0.000 1.076 71 F CA -0.582 57.564 58.000 0.243 0.000 0.921 71 F CB 2.302 41.480 39.000 0.296 0.000 1.209 71 F HN -0.083 nan 8.300 nan 0.000 0.462 72 T N 2.404 117.218 114.554 0.433 0.000 2.886 72 T HA 0.495 4.959 4.350 0.191 0.000 0.292 72 T C -1.795 172.940 174.700 0.058 0.000 1.012 72 T CA -0.508 61.722 62.100 0.217 0.000 0.982 72 T CB 1.420 70.331 68.868 0.071 0.000 1.018 72 T HN 0.393 nan 8.240 nan 0.000 0.451 73 F N 2.258 121.906 119.950 -0.504 0.000 2.507 73 F HA 0.690 5.348 4.527 0.217 0.000 0.325 73 F C -0.615 174.887 175.800 -0.498 0.000 1.116 73 F CA -0.303 57.172 58.000 -0.875 0.000 0.930 73 F CB 1.701 39.498 39.000 -2.005 0.000 1.146 73 F HN 0.467 nan 8.300 nan 0.000 0.447 74 T N 7.177 121.144 114.554 -0.979 0.000 2.876 74 T HA 0.586 5.051 4.350 0.191 0.000 0.289 74 T C -0.653 173.471 174.700 -0.959 0.000 1.014 74 T CA -0.491 61.149 62.100 -0.766 0.000 0.986 74 T CB 1.558 70.171 68.868 -0.424 0.000 1.021 74 T HN 0.444 nan 8.240 nan 0.000 0.458 75 I N 2.360 122.462 120.570 -0.781 0.000 2.390 75 I HA 0.324 4.609 4.170 0.191 0.000 0.283 75 I C 0.335 176.148 176.117 -0.506 0.000 1.016 75 I CA -0.575 60.267 61.300 -0.763 0.000 1.151 75 I CB 1.419 38.992 38.000 -0.711 0.000 1.293 75 I HN 0.485 nan 8.210 nan 0.000 0.458 76 S N 3.121 118.548 115.700 -0.454 0.000 2.601 76 S HA 0.134 4.719 4.470 0.191 0.000 0.271 76 S C 0.671 175.103 174.600 -0.279 0.000 1.305 76 S CA -0.289 57.730 58.200 -0.302 0.000 1.022 76 S CB 1.236 64.289 63.200 -0.244 0.000 0.940 76 S HN 0.760 nan 8.310 nan 0.000 0.525 77 S N 1.287 116.868 115.700 -0.197 0.000 3.405 77 S HA -0.187 4.397 4.470 0.191 0.000 0.373 77 S C 0.006 174.504 174.600 -0.169 0.000 0.939 77 S CA -0.280 57.826 58.200 -0.155 0.000 1.295 77 S CB -1.360 61.763 63.200 -0.128 0.000 0.919 77 S HN 0.626 nan 8.310 nan 0.000 0.535 78 L N 3.335 124.457 121.223 -0.168 0.000 2.593 78 L HA 0.163 4.618 4.340 0.191 0.000 0.287 78 L C 0.508 177.331 176.870 -0.077 0.000 1.243 78 L CA 1.325 56.080 54.840 -0.142 0.000 0.890 78 L CB 0.514 42.511 42.059 -0.103 0.000 1.134 78 L HN 0.528 nan 8.230 nan 0.000 0.502 79 Q N 6.009 125.782 119.800 -0.045 0.000 2.297 79 Q HA 0.407 4.861 4.340 0.191 0.000 0.268 79 Q C -1.814 174.210 176.000 0.040 0.000 1.045 79 Q CA -1.952 53.852 55.803 0.002 0.000 0.861 79 Q CB 0.985 29.733 28.738 0.018 0.000 1.344 79 Q HN 0.399 nan 8.270 nan 0.000 0.452 80 P HA -0.201 nan 4.420 nan 0.000 0.217 80 P C 0.847 178.193 177.300 0.077 0.000 1.148 80 P CA 1.458 64.588 63.100 0.051 0.000 0.828 80 P CB 0.278 32.001 31.700 0.038 0.000 0.783 81 E N -0.600 119.654 120.200 0.090 0.000 2.511 81 E HA -0.121 4.344 4.350 0.191 0.000 0.196 81 E C 0.377 177.078 176.600 0.170 0.000 1.066 81 E CA 0.751 57.218 56.400 0.111 0.000 0.871 81 E CB -0.770 28.995 29.700 0.107 0.000 0.863 81 E HN 0.259 nan 8.360 nan 0.000 0.520 82 D N 1.225 121.747 120.400 0.203 0.000 2.349 82 D HA 0.106 4.860 4.640 0.191 0.000 0.224 82 D C 0.587 177.086 176.300 0.332 0.000 1.029 82 D CA 0.106 54.305 54.000 0.332 0.000 0.879 82 D CB 0.034 41.015 40.800 0.301 0.000 0.906 82 D HN 0.284 nan 8.370 nan 0.000 0.528 83 I N 1.239 121.930 120.570 0.200 0.000 2.587 83 I HA 0.197 4.482 4.170 0.191 0.000 0.284 83 I C 0.610 176.802 176.117 0.125 0.000 1.134 83 I CA 0.250 61.648 61.300 0.164 0.000 1.410 83 I CB 0.343 38.403 38.000 0.100 0.000 1.392 83 I HN -0.066 nan 8.210 nan 0.000 0.545 84 A N 4.259 127.145 122.820 0.110 0.000 2.452 84 A HA 0.593 5.028 4.320 0.191 0.000 0.294 84 A C -0.789 176.731 177.584 -0.107 0.000 1.010 84 A CA -0.709 51.285 52.037 -0.073 0.000 0.613 84 A CB 0.782 19.602 19.000 -0.300 0.000 1.363 84 A HN 0.426 nan 8.150 nan 0.000 0.463 85 T N 0.904 115.320 114.554 -0.230 0.000 2.824 85 T HA 0.650 5.114 4.350 0.191 0.000 0.280 85 T C -1.323 173.083 174.700 -0.491 0.000 0.995 85 T CA 0.247 62.203 62.100 -0.240 0.000 1.009 85 T CB 0.448 69.193 68.868 -0.206 0.000 0.955 85 T HN 0.368 nan 8.240 nan 0.000 0.452 86 Y N 1.476 121.642 120.300 -0.223 0.000 2.377 86 Y HA 0.576 5.245 4.550 0.198 0.000 0.339 86 Y C -0.652 175.111 175.900 -0.227 0.000 1.011 86 Y CA -0.878 57.157 58.100 -0.107 0.000 1.093 86 Y CB 1.356 39.816 38.460 -0.002 0.000 1.201 86 Y HN 0.575 nan 8.280 nan 0.000 0.455 87 Y N 1.323 121.851 120.300 0.380 0.000 2.442 87 Y HA 0.497 5.241 4.550 0.324 0.000 0.344 87 Y C -0.114 175.906 175.900 0.200 0.000 0.976 87 Y CA -1.570 56.741 58.100 0.351 0.000 1.040 87 Y CB 1.395 40.128 38.460 0.456 0.000 1.228 87 Y HN 0.756 nan 8.280 nan 0.000 0.451 88 c N 1.517 120.101 118.600 -0.026 0.000 2.398 88 c HA 0.792 5.477 4.570 0.191 0.000 0.364 88 c C -0.395 173.478 174.090 -0.361 0.000 1.219 88 c CA -0.613 55.297 56.329 -0.699 0.000 2.312 88 c CB 0.921 42.653 42.510 -1.297 0.000 2.428 88 c HN 0.914 nan 8.230 nan 0.000 0.564 89 Q N 1.493 120.979 119.800 -0.524 0.000 2.289 89 Q HA 0.489 4.943 4.340 0.191 0.000 0.270 89 Q C -1.195 174.553 176.000 -0.420 0.000 1.038 89 Q CA -0.168 55.287 55.803 -0.580 0.000 0.812 89 Q CB 1.897 30.192 28.738 -0.738 0.000 1.300 89 Q HN 0.930 nan 8.270 nan 0.000 0.427 90 Q N 2.035 121.621 119.800 -0.357 0.000 2.222 90 Q HA 0.382 4.837 4.340 0.191 0.000 0.252 90 Q C -1.155 174.679 176.000 -0.277 0.000 0.926 90 Q CA -0.242 55.330 55.803 -0.386 0.000 0.899 90 Q CB 0.759 29.320 28.738 -0.295 0.000 1.250 90 Q HN 0.691 nan 8.270 nan 0.000 0.441 91 Y N -1.837 118.255 120.300 -0.346 0.000 2.734 91 Y HA 0.402 5.060 4.550 0.180 0.000 0.251 91 Y C -0.483 175.213 175.900 -0.340 0.000 1.049 91 Y CA -0.914 56.665 58.100 -0.868 0.000 1.103 91 Y CB -0.323 37.453 38.460 -1.140 0.000 1.201 91 Y HN 0.812 nan 8.280 nan 0.000 0.618 92 H N 2.442 121.364 119.070 -0.248 0.000 2.707 92 H HA 0.156 4.825 4.556 0.187 0.000 0.359 92 H C 0.105 175.452 175.328 0.032 0.000 1.113 92 H CA 0.983 56.913 56.048 -0.197 0.000 1.422 92 H CB 0.648 30.241 29.762 -0.282 0.000 1.443 92 H HN 0.551 nan 8.280 nan 0.000 0.591 93 N N 1.025 119.481 118.700 -0.407 0.000 1.188 93 N HA -0.316 4.539 4.740 0.191 0.000 0.128 93 N C -0.573 175.021 175.510 0.140 0.000 0.759 93 N CA 1.580 54.517 53.050 -0.188 0.000 0.905 93 N CB -0.851 37.508 38.487 -0.213 0.000 1.156 93 N HN 0.508 nan 8.380 nan 0.000 0.553 94 L N 2.003 123.289 121.223 0.104 0.000 2.334 94 L HA 0.519 4.974 4.340 0.191 0.000 0.270 94 L C -1.946 174.836 176.870 -0.147 0.000 1.018 94 L CA -1.709 53.144 54.840 0.022 0.000 0.811 94 L CB 1.278 43.310 42.059 -0.044 0.000 1.271 94 L HN 0.370 nan 8.230 nan 0.000 0.443 95 P HA 0.038 nan 4.420 nan 0.000 0.269 95 P C -2.494 174.679 177.300 -0.211 0.000 1.205 95 P CA -0.570 62.127 63.100 -0.673 0.000 0.780 95 P CB -0.492 30.817 31.700 -0.651 0.000 0.858 96 P HA 0.131 nan 4.420 nan 0.000 0.276 96 P C -0.916 176.429 177.300 0.074 0.000 1.235 96 P CA 0.157 63.219 63.100 -0.063 0.000 0.772 96 P CB 0.137 31.842 31.700 0.008 0.000 0.871 97 Y N 1.655 121.975 120.300 0.032 0.000 2.691 97 Y HA 0.113 4.764 4.550 0.167 0.000 0.338 97 Y C 1.250 177.125 175.900 -0.042 0.000 1.148 97 Y CA -0.913 57.193 58.100 0.009 0.000 1.430 97 Y CB 0.048 38.528 38.460 0.033 0.000 1.303 97 Y HN 0.321 nan 8.280 nan 0.000 0.499 98 T N -0.631 113.993 114.554 0.117 0.000 2.913 98 T HA 0.298 4.763 4.350 0.191 0.000 0.297 98 T C -0.529 174.176 174.700 0.009 0.000 1.029 98 T CA -0.399 61.762 62.100 0.101 0.000 1.104 98 T CB 0.917 69.836 68.868 0.086 0.000 0.964 98 T HN 0.224 nan 8.240 nan 0.000 0.532 99 F N 0.419 120.383 119.950 0.024 0.000 2.425 99 F HA 0.580 4.752 4.527 -0.590 0.000 0.331 99 F C 1.337 177.166 175.800 0.049 0.000 1.085 99 F CA -0.572 57.441 58.000 0.021 0.000 1.028 99 F CB 1.336 40.323 39.000 -0.023 0.000 1.177 99 F HN 0.934 nan 8.300 nan 0.000 0.487 100 G N 2.159 111.113 108.800 0.257 0.000 2.569 100 G HA2 0.243 4.317 3.960 0.191 0.000 0.249 100 G HA3 0.243 4.317 3.960 0.191 0.000 0.249 100 G C -1.861 173.247 174.900 0.346 0.000 1.216 100 G CA -1.062 44.173 45.100 0.225 0.000 0.845 100 G HN 0.471 nan 8.290 nan 0.000 0.568 101 P HA 0.101 nan 4.420 nan 0.000 0.234 101 P C 0.889 178.355 177.300 0.277 0.000 1.167 101 P CA 1.245 64.495 63.100 0.249 0.000 0.763 101 P CB 0.059 31.853 31.700 0.157 0.000 0.835 102 G N -1.271 107.648 108.800 0.199 0.000 2.629 102 G HA2 -0.015 4.060 3.960 0.191 0.000 0.686 102 G HA3 -0.015 4.060 3.960 0.191 0.000 0.686 102 G C -1.118 173.759 174.900 -0.038 0.000 1.232 102 G CA -0.822 44.181 45.100 -0.162 0.000 0.803 102 G HN 0.064 nan 8.290 nan 0.000 0.638 103 T N 1.134 115.653 114.554 -0.058 0.000 2.890 103 T HA 0.518 4.982 4.350 0.191 0.000 0.295 103 T C 0.040 174.785 174.700 0.075 0.000 0.993 103 T CA -0.604 61.534 62.100 0.063 0.000 0.979 103 T CB 1.621 70.579 68.868 0.150 0.000 0.967 103 T HN 0.711 nan 8.240 nan 0.000 0.441 104 K N 3.679 124.115 120.400 0.060 0.000 2.262 104 K HA 0.484 4.918 4.320 0.191 0.000 0.282 104 K C -0.866 175.801 176.600 0.112 0.000 1.066 104 K CA -0.751 55.576 56.287 0.067 0.000 0.901 104 K CB 0.407 32.932 32.500 0.041 0.000 1.089 104 K HN 0.323 nan 8.250 nan 0.000 0.476 105 L N 5.009 126.338 121.223 0.176 0.000 2.296 105 L HA 0.354 4.809 4.340 0.191 0.000 0.286 105 L C -0.922 176.026 176.870 0.130 0.000 1.023 105 L CA 0.089 55.032 54.840 0.172 0.000 0.812 105 L CB 1.181 43.408 42.059 0.280 0.000 1.223 105 L HN 0.774 nan 8.230 nan 0.000 0.421 106 E N 4.227 124.479 120.200 0.086 0.000 2.299 106 E HA 0.538 5.002 4.350 0.191 0.000 0.265 106 E C -1.062 175.568 176.600 0.051 0.000 0.911 106 E CA -1.048 55.392 56.400 0.066 0.000 0.789 106 E CB 1.438 31.167 29.700 0.049 0.000 1.246 106 E HN 0.312 nan 8.360 nan 0.000 0.427 107 I N 2.254 122.850 120.570 0.044 0.000 2.517 107 I HA 0.324 4.609 4.170 0.191 0.000 0.285 107 I C 0.408 176.538 176.117 0.022 0.000 1.106 107 I CA 0.338 61.656 61.300 0.029 0.000 1.402 107 I CB -1.104 36.911 38.000 0.026 0.000 1.399 107 I HN 0.701 nan 8.210 nan 0.000 0.535 108 K N 0.000 120.409 120.400 0.016 0.000 2.780 108 K HA 0.000 4.435 4.320 0.191 0.000 0.191 108 K CA 0.000 56.293 56.287 0.011 0.000 0.838 108 K CB 0.000 32.507 32.500 0.012 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543