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 1vfa_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FWSTPRTFGG DATA SEQUENCE GTKLEIKR 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 0.000 176.336 176.300 0.059 0.000 2.045 1 D CA 0.000 54.038 54.000 0.064 0.000 0.868 1 D CB 0.000 40.838 40.800 0.064 0.000 0.688 2 I N 1.026 121.634 120.570 0.063 0.000 2.395 2 I HA 0.333 4.504 4.170 0.002 0.000 0.289 2 I C 0.003 176.149 176.117 0.049 0.000 1.023 2 I CA -0.675 60.621 61.300 -0.006 0.000 1.350 2 I CB 1.277 39.161 38.000 -0.193 0.000 1.409 2 I HN -0.032 nan 8.210 nan 0.000 0.507 3 V N 7.515 127.451 119.914 0.036 0.000 2.547 3 V HA 0.415 4.536 4.120 0.002 0.000 0.299 3 V C 0.018 176.144 176.094 0.054 0.000 1.040 3 V CA -0.646 61.690 62.300 0.060 0.000 0.913 3 V CB 2.016 33.870 31.823 0.051 0.000 0.992 3 V HN 0.448 nan 8.190 nan 0.000 0.449 4 L N 3.996 125.266 121.223 0.077 0.000 2.296 4 L HA 0.553 4.894 4.340 0.002 0.000 0.286 4 L C -0.100 176.821 176.870 0.084 0.000 1.023 4 L CA -0.215 54.668 54.840 0.071 0.000 0.812 4 L CB 1.819 43.918 42.059 0.066 0.000 1.223 4 L HN 0.570 nan 8.230 nan 0.000 0.421 5 T N 2.704 117.307 114.554 0.081 0.000 2.770 5 T HA 0.360 4.711 4.350 0.002 0.000 0.283 5 T C -0.337 174.428 174.700 0.107 0.000 0.988 5 T CA -0.562 61.591 62.100 0.088 0.000 0.957 5 T CB 1.523 70.434 68.868 0.071 0.000 0.930 5 T HN 0.471 nan 8.240 nan 0.000 0.443 6 Q N 1.709 121.582 119.800 0.122 0.000 2.245 6 Q HA 0.674 5.015 4.340 0.002 0.000 0.256 6 Q C -0.696 175.379 176.000 0.124 0.000 0.942 6 Q CA -0.680 55.214 55.803 0.151 0.000 0.896 6 Q CB 1.717 30.559 28.738 0.173 0.000 1.272 6 Q HN 0.577 nan 8.270 nan 0.000 0.442 7 S N 2.499 118.275 115.700 0.126 0.000 2.549 7 S HA 0.578 5.049 4.470 0.002 0.000 0.280 7 S C -2.532 172.116 174.600 0.079 0.000 1.109 7 S CA -1.145 57.108 58.200 0.088 0.000 0.905 7 S CB 1.866 65.107 63.200 0.068 0.000 1.081 7 S HN 0.464 nan 8.310 nan 0.000 0.477 8 P HA 0.289 nan 4.420 nan 0.000 0.274 8 P C 0.230 177.566 177.300 0.061 0.000 1.256 8 P CA -0.376 62.754 63.100 0.050 0.000 0.795 8 P CB 0.675 32.397 31.700 0.036 0.000 1.038 9 A N 0.660 123.514 122.820 0.056 0.000 1.968 9 A HA 0.052 4.373 4.320 0.002 0.000 0.217 9 A C 1.285 178.902 177.584 0.056 0.000 1.169 9 A CA 1.311 53.383 52.037 0.058 0.000 0.638 9 A CB -0.490 18.542 19.000 0.055 0.000 0.812 9 A HN 0.577 nan 8.150 nan 0.000 0.446 10 S N -1.567 114.165 115.700 0.053 0.000 2.540 10 S HA 0.621 5.092 4.470 0.002 0.000 0.275 10 S C -1.788 172.845 174.600 0.054 0.000 1.123 10 S CA -0.475 57.759 58.200 0.057 0.000 0.907 10 S CB 1.382 64.613 63.200 0.051 0.000 1.081 10 S HN 0.638 nan 8.310 nan 0.000 0.476 11 L N 3.422 124.686 121.223 0.068 0.000 2.470 11 L HA 0.681 5.022 4.340 0.002 0.000 0.268 11 L C -0.903 176.020 176.870 0.089 0.000 0.964 11 L CA 0.068 54.945 54.840 0.062 0.000 0.839 11 L CB 2.067 44.154 42.059 0.047 0.000 1.276 11 L HN 0.591 nan 8.230 nan 0.000 0.403 12 S N 3.383 119.125 115.700 0.069 0.000 2.508 12 S HA 0.974 5.445 4.470 0.002 0.000 0.284 12 S C -0.373 174.282 174.600 0.093 0.000 1.192 12 S CA -0.113 58.131 58.200 0.072 0.000 1.070 12 S CB 1.456 64.675 63.200 0.031 0.000 1.004 12 S HN 0.963 nan 8.310 nan 0.000 0.493 13 A N 2.126 125.038 122.820 0.154 0.000 2.604 13 A HA 0.761 5.082 4.320 0.002 0.000 0.295 13 A C -0.562 177.149 177.584 0.211 0.000 1.067 13 A CA -0.789 51.349 52.037 0.169 0.000 0.683 13 A CB 1.209 20.319 19.000 0.183 0.000 1.281 13 A HN 0.612 nan 8.150 nan 0.000 0.407 14 S N -0.160 115.628 115.700 0.145 0.000 2.654 14 S HA 0.530 5.002 4.470 0.002 0.000 0.283 14 S C 0.242 174.966 174.600 0.206 0.000 1.180 14 S CA -0.604 57.673 58.200 0.129 0.000 1.021 14 S CB 1.490 64.724 63.200 0.055 0.000 1.018 14 S HN 0.784 nan 8.310 nan 0.000 0.532 15 V N 2.170 122.207 119.914 0.206 0.000 2.694 15 V HA 0.339 4.461 4.120 0.002 0.000 0.306 15 V C 1.504 177.645 176.094 0.078 0.000 1.054 15 V CA 1.781 64.190 62.300 0.182 0.000 1.161 15 V CB 0.011 31.924 31.823 0.150 0.000 0.916 15 V HN 1.295 nan 8.190 nan 0.000 0.490 16 G N 3.488 112.308 108.800 0.033 0.000 2.234 16 G HA2 -0.195 3.766 3.960 0.002 0.000 0.235 16 G HA3 -0.195 3.766 3.960 0.002 0.000 0.235 16 G C 0.108 174.994 174.900 -0.022 0.000 0.997 16 G CA 0.171 45.270 45.100 -0.003 0.000 0.623 16 G HN 0.661 nan 8.290 nan 0.000 0.514 17 E N 0.723 120.915 120.200 -0.014 0.000 2.374 17 E HA 0.504 4.856 4.350 0.002 0.000 0.260 17 E C -0.263 176.285 176.600 -0.086 0.000 1.101 17 E CA 0.138 56.516 56.400 -0.035 0.000 0.907 17 E CB 0.747 30.441 29.700 -0.010 0.000 1.014 17 E HN 0.106 nan 8.360 nan 0.000 0.427 18 T N 1.531 116.031 114.554 -0.091 0.000 2.771 18 T HA 0.407 4.759 4.350 0.002 0.000 0.281 18 T C -0.478 174.147 174.700 -0.125 0.000 0.982 18 T CA -0.690 61.333 62.100 -0.128 0.000 0.978 18 T CB 0.786 69.588 68.868 -0.111 0.000 0.930 18 T HN 0.325 nan 8.240 nan 0.000 0.447 19 V N 1.176 120.987 119.914 -0.172 0.000 3.001 19 V HA 0.942 5.063 4.120 0.002 0.000 0.314 19 V C -0.493 175.486 176.094 -0.191 0.000 1.099 19 V CA -0.763 61.442 62.300 -0.159 0.000 0.989 19 V CB 2.258 33.981 31.823 -0.167 0.000 1.040 19 V HN 0.769 nan 8.190 nan 0.000 0.434 20 T N 4.563 119.023 114.554 -0.155 0.000 2.881 20 T HA 0.720 5.071 4.350 0.002 0.000 0.290 20 T C -0.451 174.166 174.700 -0.138 0.000 1.000 20 T CA -0.262 61.740 62.100 -0.164 0.000 0.978 20 T CB 1.316 70.116 68.868 -0.113 0.000 0.997 20 T HN 1.062 nan 8.240 nan 0.000 0.443 21 I N 0.368 120.833 120.570 -0.174 0.000 2.646 21 I HA 0.863 5.034 4.170 0.002 0.000 0.299 21 I C -0.137 176.004 176.117 0.040 0.000 1.036 21 I CA -0.897 60.358 61.300 -0.075 0.000 1.074 21 I CB 2.408 40.340 38.000 -0.113 0.000 1.258 21 I HN 0.659 nan 8.210 nan 0.000 0.430 22 T N 1.651 116.303 114.554 0.164 0.000 2.932 22 T HA 0.605 4.956 4.350 0.002 0.000 0.289 22 T C -0.775 174.147 174.700 0.370 0.000 1.039 22 T CA -0.767 61.490 62.100 0.262 0.000 1.024 22 T CB 1.664 70.616 68.868 0.140 0.000 1.090 22 T HN 0.895 nan 8.240 nan 0.000 0.496 23 c N 2.201 121.033 118.600 0.387 0.000 2.432 23 c HA 0.713 5.284 4.570 0.002 0.000 0.334 23 c C -0.470 173.757 174.090 0.229 0.000 1.155 23 c CA -0.564 55.918 56.329 0.255 0.000 1.335 23 c CB -0.036 42.517 42.510 0.073 0.000 1.964 23 c HN 1.036 nan 8.230 nan 0.000 0.444 24 R N 3.629 124.220 120.500 0.152 0.000 2.445 24 R HA 0.745 5.086 4.340 0.002 0.000 0.308 24 R C -0.210 176.147 176.300 0.094 0.000 0.961 24 R CA -0.168 56.006 56.100 0.124 0.000 0.862 24 R CB 1.911 32.257 30.300 0.078 0.000 1.144 24 R HN 0.860 nan 8.270 nan 0.000 0.447 25 A N 0.916 123.791 122.820 0.091 0.000 2.303 25 A HA 0.263 4.584 4.320 0.002 0.000 0.317 25 A C 0.738 178.325 177.584 0.004 0.000 1.149 25 A CA -0.597 51.459 52.037 0.032 0.000 0.822 25 A CB 1.080 20.087 19.000 0.012 0.000 1.131 25 A HN 0.835 nan 8.150 nan 0.000 0.493 26 S N 0.679 116.373 115.700 -0.010 0.000 2.650 26 S HA 0.437 4.908 4.470 0.002 0.000 0.219 26 S C 0.663 175.249 174.600 -0.024 0.000 0.960 26 S CA 0.304 58.499 58.200 -0.008 0.000 0.925 26 S CB -0.436 62.767 63.200 0.006 0.000 0.775 26 S HN 1.782 nan 8.310 nan 0.000 0.525 27 G N 0.819 109.588 108.800 -0.052 0.000 2.673 27 G HA2 0.396 4.357 3.960 0.002 0.000 0.292 27 G HA3 0.396 4.357 3.960 0.002 0.000 0.292 27 G C -1.690 173.122 174.900 -0.146 0.000 1.450 27 G CA -0.992 44.066 45.100 -0.070 0.000 0.837 27 G HN 0.097 nan 8.290 nan 0.000 0.505 28 N N 0.247 118.810 118.700 -0.229 0.000 2.468 28 N HA 0.108 4.849 4.740 0.002 0.000 0.265 28 N C 1.312 176.445 175.510 -0.628 0.000 1.199 28 N CA -0.307 52.480 53.050 -0.438 0.000 0.928 28 N CB 0.661 38.795 38.487 -0.588 0.000 1.059 28 N HN 0.564 nan 8.380 nan 0.000 0.467 29 I N -0.162 120.139 120.570 -0.448 0.000 4.025 29 I HA 0.241 4.412 4.170 0.002 0.000 0.336 29 I C -0.289 175.765 176.117 -0.106 0.000 1.390 29 I CA -0.377 60.750 61.300 -0.288 0.000 1.099 29 I CB -0.260 37.696 38.000 -0.074 0.000 1.049 29 I HN 0.449 nan 8.210 nan 0.000 0.394 30 H N 2.251 121.201 119.070 -0.199 0.000 2.692 30 H HA -0.195 4.361 4.556 0.001 0.000 0.316 30 H C 0.259 175.560 175.328 -0.045 0.000 1.176 30 H CA 0.938 56.913 56.048 -0.121 0.000 1.142 30 H CB -1.978 27.626 29.762 -0.264 0.000 1.475 30 H HN 0.813 nan 8.280 nan 0.000 0.423 31 N N -2.621 116.085 118.700 0.010 0.000 2.815 31 N HA -0.251 4.491 4.740 0.002 0.000 0.247 31 N C -0.644 174.595 175.510 -0.452 0.000 1.030 31 N CA 1.167 54.066 53.050 -0.252 0.000 0.881 31 N CB -1.114 36.982 38.487 -0.652 0.000 1.134 31 N HN 0.462 nan 8.380 nan 0.000 0.582 32 Y N 0.742 121.066 120.300 0.040 0.000 2.570 32 Y HA 0.431 4.983 4.550 0.002 0.000 0.336 32 Y C 0.119 176.097 175.900 0.130 0.000 1.284 32 Y CA -0.181 58.068 58.100 0.248 0.000 1.761 32 Y CB 0.174 38.926 38.460 0.486 0.000 1.724 32 Y HN 0.143 nan 8.280 nan 0.000 0.455 33 L N 1.688 122.929 121.223 0.030 0.000 2.410 33 L HA 0.919 5.260 4.340 0.002 0.000 0.270 33 L C -0.905 175.943 176.870 -0.035 0.000 0.983 33 L CA -0.545 54.215 54.840 -0.134 0.000 0.822 33 L CB 1.499 43.153 42.059 -0.676 0.000 1.285 33 L HN 0.292 nan 8.230 nan 0.000 0.409 34 A N 3.425 126.253 122.820 0.014 0.000 2.356 34 A HA 0.831 5.152 4.320 0.002 0.000 0.323 34 A C -2.016 175.439 177.584 -0.214 0.000 1.119 34 A CA -0.460 51.583 52.037 0.010 0.000 0.790 34 A CB 0.856 19.962 19.000 0.176 0.000 1.273 34 A HN 0.727 nan 8.150 nan 0.000 0.452 35 W N -0.100 121.128 121.300 -0.121 0.000 2.736 35 W HA 0.670 5.331 4.660 0.003 0.000 0.335 35 W C -1.232 175.135 176.519 -0.252 0.000 1.059 35 W CA 0.083 57.419 57.345 -0.014 0.000 1.226 35 W CB 1.635 31.147 29.460 0.086 0.000 1.416 35 W HN 0.610 nan 8.180 nan 0.000 0.505 36 Y N 1.024 121.614 120.300 0.484 0.000 2.499 36 Y HA 0.376 4.927 4.550 0.002 0.000 0.347 36 Y C -0.078 175.952 175.900 0.217 0.000 0.987 36 Y CA -1.381 56.908 58.100 0.314 0.000 1.044 36 Y CB 2.107 40.749 38.460 0.303 0.000 1.245 36 Y HN 0.292 nan 8.280 nan 0.000 0.461 37 Q N 2.485 122.374 119.800 0.148 0.000 2.312 37 Q HA 0.404 4.745 4.340 0.002 0.000 0.263 37 Q C -1.509 174.468 176.000 -0.037 0.000 0.995 37 Q CA -0.884 54.784 55.803 -0.225 0.000 0.853 37 Q CB 1.946 30.483 28.738 -0.335 0.000 1.300 37 Q HN 0.811 nan 8.270 nan 0.000 0.448 38 Q N 3.477 123.247 119.800 -0.050 0.000 2.309 38 Q HA 0.332 4.673 4.340 0.002 0.000 0.270 38 Q C -1.254 174.749 176.000 0.006 0.000 1.023 38 Q CA -0.781 55.046 55.803 0.040 0.000 0.758 38 Q CB 1.272 30.099 28.738 0.148 0.000 1.247 38 Q HN 0.453 nan 8.270 nan 0.000 0.455 39 K N 2.092 122.500 120.400 0.013 0.000 2.090 39 K HA 0.194 4.516 4.320 0.002 0.000 0.249 39 K C -0.312 176.310 176.600 0.037 0.000 0.995 39 K CA -0.825 55.480 56.287 0.030 0.000 0.914 39 K CB 0.799 33.321 32.500 0.037 0.000 1.057 39 K HN 0.594 nan 8.250 nan 0.000 0.462 40 Q N 0.322 120.149 119.800 0.044 0.000 2.320 40 Q HA 0.054 4.395 4.340 0.002 0.000 0.311 40 Q C 0.757 176.772 176.000 0.025 0.000 1.083 40 Q CA 1.838 57.664 55.803 0.038 0.000 1.001 40 Q CB -0.485 28.277 28.738 0.040 0.000 1.074 40 Q HN 0.842 nan 8.270 nan 0.000 0.379 41 G N 2.896 111.706 108.800 0.017 0.000 2.175 41 G HA2 -0.256 3.705 3.960 0.002 0.000 0.265 41 G HA3 -0.256 3.705 3.960 0.002 0.000 0.265 41 G C -0.164 174.738 174.900 0.003 0.000 0.979 41 G CA 0.545 45.649 45.100 0.007 0.000 0.663 41 G HN 0.487 nan 8.290 nan 0.000 0.533 42 K N 0.416 120.819 120.400 0.005 0.000 2.238 42 K HA 0.688 5.009 4.320 0.002 0.000 0.239 42 K C 0.751 177.345 176.600 -0.010 0.000 0.987 42 K CA -0.006 56.282 56.287 0.002 0.000 0.857 42 K CB 1.513 34.020 32.500 0.013 0.000 1.154 42 K HN 0.491 nan 8.250 nan 0.000 0.439 43 S N 0.617 116.308 115.700 -0.015 0.000 2.603 43 S HA 0.389 4.861 4.470 0.002 0.000 0.268 43 S C -2.368 172.223 174.600 -0.015 0.000 1.317 43 S CA -0.977 57.202 58.200 -0.034 0.000 1.012 43 S CB 0.224 63.405 63.200 -0.032 0.000 0.926 43 S HN 0.224 nan 8.310 nan 0.000 0.539 44 P HA 0.230 nan 4.420 nan 0.000 0.268 44 P C -1.027 176.346 177.300 0.120 0.000 1.208 44 P CA -0.142 62.977 63.100 0.033 0.000 0.777 44 P CB 0.208 31.855 31.700 -0.088 0.000 0.875 45 Q N 0.948 120.867 119.800 0.198 0.000 2.356 45 Q HA 0.493 4.835 4.340 0.002 0.000 0.270 45 Q C -0.940 175.226 176.000 0.276 0.000 1.058 45 Q CA -1.085 54.831 55.803 0.189 0.000 0.802 45 Q CB 1.835 30.622 28.738 0.082 0.000 1.303 45 Q HN 0.272 nan 8.270 nan 0.000 0.444 46 L N 2.444 123.822 121.223 0.257 0.000 2.455 46 L HA -0.004 4.337 4.340 0.002 0.000 0.272 46 L C -0.450 176.415 176.870 -0.007 0.000 1.174 46 L CA 0.523 55.396 54.840 0.055 0.000 0.869 46 L CB 0.366 42.469 42.059 0.074 0.000 1.130 46 L HN 0.776 nan 8.230 nan 0.000 0.474 47 L N 5.035 126.219 121.223 -0.065 0.000 2.519 47 L HA 0.401 4.742 4.340 0.002 0.000 0.194 47 L C -0.193 176.681 176.870 0.007 0.000 1.072 47 L CA 0.698 55.493 54.840 -0.075 0.000 0.845 47 L CB 0.491 42.492 42.059 -0.097 0.000 1.138 47 L HN 0.422 nan 8.230 nan 0.000 0.487 48 V N -0.478 119.487 119.914 0.084 0.000 2.808 48 V HA 0.415 4.536 4.120 0.002 0.000 0.308 48 V C -1.306 174.899 176.094 0.186 0.000 1.099 48 V CA -0.816 61.559 62.300 0.125 0.000 0.920 48 V CB 1.865 33.819 31.823 0.218 0.000 1.014 48 V HN 0.248 nan 8.190 nan 0.000 0.425 49 Y N 1.631 121.962 120.300 0.052 0.000 2.638 49 Y HA 0.736 5.287 4.550 0.002 0.000 0.339 49 Y C -0.307 175.663 175.900 0.116 0.000 1.084 49 Y CA -2.346 55.778 58.100 0.039 0.000 1.068 49 Y CB 0.652 39.095 38.460 -0.029 0.000 1.294 49 Y HN 0.564 nan 8.280 nan 0.000 0.480 50 Y N 2.278 122.622 120.300 0.073 0.000 2.967 50 Y HA -0.314 4.236 4.550 0.002 0.000 0.208 50 Y C 1.062 176.943 175.900 -0.032 0.000 1.214 50 Y CA 1.641 59.733 58.100 -0.014 0.000 0.915 50 Y CB -1.610 36.827 38.460 -0.038 0.000 1.218 50 Y HN 1.039 nan 8.280 nan 0.000 0.472 51 T N -2.324 112.158 114.554 -0.120 0.000 12.481 51 T HA -0.396 3.955 4.350 0.002 0.000 0.418 51 T C 1.059 175.797 174.700 0.064 0.000 1.450 51 T CA 3.241 65.341 62.100 -0.000 0.000 2.393 51 T CB -1.354 67.475 68.868 -0.065 0.000 2.837 51 T HN 1.031 nan 8.240 nan 0.000 0.792 52 T N -1.438 113.103 114.554 -0.020 0.000 2.975 52 T HA 0.323 4.674 4.350 0.002 0.000 0.257 52 T C 0.555 175.203 174.700 -0.087 0.000 1.003 52 T CA 0.571 62.658 62.100 -0.022 0.000 0.932 52 T CB 0.418 69.275 68.868 -0.018 0.000 1.087 52 T HN 0.461 nan 8.240 nan 0.000 0.512 53 T N 3.931 118.352 114.554 -0.222 0.000 2.761 53 T HA 0.511 4.862 4.350 0.002 0.000 0.296 53 T C 0.075 174.570 174.700 -0.340 0.000 0.934 53 T CA -0.476 61.404 62.100 -0.366 0.000 1.091 53 T CB 0.591 69.026 68.868 -0.722 0.000 0.896 53 T HN 0.284 nan 8.240 nan 0.000 0.515 54 L N 2.760 123.900 121.223 -0.138 0.000 2.397 54 L HA 0.483 4.824 4.340 0.002 0.000 0.271 54 L C 1.094 177.995 176.870 0.051 0.000 1.148 54 L CA -0.877 53.944 54.840 -0.033 0.000 0.825 54 L CB 0.404 42.468 42.059 0.008 0.000 1.117 54 L HN 0.680 nan 8.230 nan 0.000 0.456 55 A N 2.574 125.473 122.820 0.132 0.000 2.327 55 A HA 0.050 4.371 4.320 0.002 0.000 0.255 55 A C 0.081 177.727 177.584 0.103 0.000 1.099 55 A CA -0.444 51.715 52.037 0.204 0.000 0.801 55 A CB 0.198 19.288 19.000 0.150 0.000 1.062 55 A HN 0.825 nan 8.150 nan 0.000 0.496 56 D N -0.140 120.315 120.400 0.092 0.000 2.488 56 D HA 0.253 4.894 4.640 0.002 0.000 0.238 56 D C 1.287 177.612 176.300 0.042 0.000 1.138 56 D CA 1.745 55.781 54.000 0.059 0.000 0.873 56 D CB 0.350 41.178 40.800 0.048 0.000 1.183 56 D HN 1.211 nan 8.370 nan 0.000 0.458 57 G N 2.583 111.405 108.800 0.037 0.000 2.168 57 G HA2 -0.252 3.709 3.960 0.002 0.000 0.263 57 G HA3 -0.252 3.709 3.960 0.002 0.000 0.263 57 G C 0.399 175.315 174.900 0.028 0.000 0.977 57 G CA 0.324 45.443 45.100 0.033 0.000 0.659 57 G HN 0.544 nan 8.290 nan 0.000 0.533 58 V N 3.183 123.109 119.914 0.020 0.000 2.530 58 V HA 0.427 4.548 4.120 0.002 0.000 0.282 58 V C -0.720 175.419 176.094 0.075 0.000 1.048 58 V CA -1.112 61.184 62.300 -0.005 0.000 0.997 58 V CB 1.291 33.069 31.823 -0.075 0.000 0.987 58 V HN 0.304 nan 8.190 nan 0.000 0.477 59 P HA 0.101 nan 4.420 nan 0.000 0.271 59 P C 0.756 178.179 177.300 0.206 0.000 1.218 59 P CA -0.170 63.036 63.100 0.177 0.000 0.780 59 P CB 0.801 32.618 31.700 0.196 0.000 0.901 60 S N 2.261 118.025 115.700 0.107 0.000 2.500 60 S HA -0.187 4.284 4.470 0.002 0.000 0.239 60 S C 1.562 176.185 174.600 0.038 0.000 0.989 60 S CA 0.540 58.781 58.200 0.069 0.000 0.951 60 S CB -0.791 62.428 63.200 0.032 0.000 0.759 60 S HN 0.649 nan 8.310 nan 0.000 0.523 61 R N 0.029 120.532 120.500 0.006 0.000 2.328 61 R HA 0.129 4.470 4.340 0.002 0.000 0.207 61 R C -0.458 175.674 176.300 -0.281 0.000 1.056 61 R CA 0.303 56.315 56.100 -0.146 0.000 1.016 61 R CB -0.541 29.625 30.300 -0.224 0.000 0.872 61 R HN 0.391 nan 8.270 nan 0.000 0.471 62 F N 1.906 121.810 119.950 -0.077 0.000 2.394 62 F HA 0.291 4.819 4.527 0.002 0.000 0.340 62 F C 0.390 176.126 175.800 -0.106 0.000 1.105 62 F CA -0.263 57.672 58.000 -0.107 0.000 1.124 62 F CB 1.702 40.657 39.000 -0.075 0.000 1.145 62 F HN 0.070 nan 8.300 nan 0.000 0.505 63 S N 1.323 117.029 115.700 0.009 0.000 2.536 63 S HA 0.853 5.324 4.470 0.002 0.000 0.271 63 S C -0.698 173.865 174.600 -0.062 0.000 1.134 63 S CA -0.888 57.304 58.200 -0.014 0.000 0.897 63 S CB 1.534 64.712 63.200 -0.036 0.000 1.094 63 S HN 0.914 nan 8.310 nan 0.000 0.473 64 G N 0.736 109.523 108.800 -0.023 0.000 2.432 64 G HA2 0.759 4.720 3.960 0.002 0.000 0.331 64 G HA3 0.759 4.720 3.960 0.002 0.000 0.331 64 G C -0.542 174.391 174.900 0.054 0.000 1.170 64 G CA -0.535 44.571 45.100 0.009 0.000 0.943 64 G HN 1.560 nan 8.290 nan 0.000 0.483 65 S N -0.996 114.764 115.700 0.101 0.000 2.671 65 S HA 0.969 5.440 4.470 0.002 0.000 0.277 65 S C -0.192 174.467 174.600 0.099 0.000 1.165 65 S CA -0.146 58.093 58.200 0.064 0.000 0.822 65 S CB 1.841 65.040 63.200 -0.002 0.000 1.150 65 S HN 2.454 nan 8.310 nan 0.000 0.479 66 G N -0.145 108.631 108.800 -0.040 0.000 2.347 66 G HA2 0.517 4.479 3.960 0.002 0.000 0.321 66 G HA3 0.517 4.479 3.960 0.002 0.000 0.321 66 G C -0.889 173.775 174.900 -0.393 0.000 1.412 66 G CA -0.021 44.886 45.100 -0.322 0.000 0.990 66 G HN 2.201 nan 8.290 nan 0.000 0.637 67 S N -1.406 113.866 115.700 -0.715 0.000 2.595 67 S HA 0.925 5.396 4.470 0.002 0.000 0.270 67 S C 0.977 175.291 174.600 -0.478 0.000 1.145 67 S CA 0.609 58.557 58.200 -0.419 0.000 0.825 67 S CB 1.177 64.248 63.200 -0.215 0.000 1.107 67 S HN 2.968 nan 8.310 nan 0.000 0.461 68 G N 1.645 110.301 108.800 -0.239 0.000 2.620 68 G HA2 -0.351 3.610 3.960 0.002 0.000 0.315 68 G HA3 -0.351 3.610 3.960 0.002 0.000 0.315 68 G C 0.831 175.653 174.900 -0.129 0.000 1.179 68 G CA 1.782 46.746 45.100 -0.227 0.000 0.971 68 G HN 2.289 nan 8.290 nan 0.000 0.544 69 T N -2.076 112.392 114.554 -0.143 0.000 3.085 69 T HA 0.573 4.925 4.350 0.002 0.000 0.264 69 T C 0.574 175.256 174.700 -0.031 0.000 1.019 69 T CA 1.176 63.267 62.100 -0.015 0.000 0.910 69 T CB 0.805 69.645 68.868 -0.047 0.000 1.059 69 T HN 0.629 nan 8.240 nan 0.000 0.542 70 Q N 0.484 120.080 119.800 -0.340 0.000 2.310 70 Q HA 0.619 4.960 4.340 0.002 0.000 0.270 70 Q C -1.959 173.696 176.000 -0.574 0.000 1.025 70 Q CA -0.749 54.893 55.803 -0.268 0.000 0.772 70 Q CB 1.589 30.207 28.738 -0.200 0.000 1.253 70 Q HN 0.487 nan 8.270 nan 0.000 0.450 71 Y N -0.116 120.233 120.300 0.081 0.000 2.553 71 Y HA 0.679 5.230 4.550 0.002 0.000 0.347 71 Y C -0.398 175.667 175.900 0.274 0.000 1.019 71 Y CA -0.754 57.443 58.100 0.162 0.000 1.032 71 Y CB 2.742 41.308 38.460 0.176 0.000 1.284 71 Y HN 0.462 nan 8.280 nan 0.000 0.466 72 S N 2.084 118.011 115.700 0.378 0.000 2.546 72 S HA 0.646 5.117 4.470 0.002 0.000 0.274 72 S C -2.012 172.566 174.600 -0.038 0.000 1.121 72 S CA -0.685 57.628 58.200 0.188 0.000 0.887 72 S CB 2.241 65.460 63.200 0.032 0.000 1.094 72 S HN 0.506 nan 8.310 nan 0.000 0.474 73 L N 2.456 123.406 121.223 -0.456 0.000 2.325 73 L HA 0.637 4.978 4.340 0.002 0.000 0.281 73 L C -0.644 175.965 176.870 -0.436 0.000 1.004 73 L CA -0.217 54.191 54.840 -0.720 0.000 0.823 73 L CB 1.186 42.357 42.059 -1.479 0.000 1.236 73 L HN 0.686 nan 8.230 nan 0.000 0.415 74 K N 5.650 125.868 120.400 -0.302 0.000 2.206 74 K HA 0.638 4.959 4.320 0.002 0.000 0.264 74 K C -1.404 175.004 176.600 -0.320 0.000 0.967 74 K CA -0.539 55.591 56.287 -0.262 0.000 0.844 74 K CB 1.041 33.433 32.500 -0.181 0.000 1.099 74 K HN 0.704 nan 8.250 nan 0.000 0.441 75 I N 3.502 123.838 120.570 -0.390 0.000 2.382 75 I HA 0.211 4.382 4.170 0.002 0.000 0.285 75 I C -0.635 175.247 176.117 -0.393 0.000 1.007 75 I CA -0.861 60.108 61.300 -0.552 0.000 1.142 75 I CB 1.684 39.262 38.000 -0.703 0.000 1.289 75 I HN 0.585 nan 8.210 nan 0.000 0.453 76 N N 3.834 122.328 118.700 -0.344 0.000 2.458 76 N HA 0.185 4.926 4.740 0.002 0.000 0.270 76 N C -0.215 175.164 175.510 -0.217 0.000 1.102 76 N CA 0.069 52.981 53.050 -0.230 0.000 0.967 76 N CB 0.748 39.131 38.487 -0.173 0.000 1.078 76 N HN 0.576 nan 8.380 nan 0.000 0.471 77 S N 1.245 116.849 115.700 -0.160 0.000 3.436 77 S HA -0.194 4.277 4.470 0.002 0.000 0.393 77 S C 0.084 174.594 174.600 -0.150 0.000 0.914 77 S CA -0.070 58.055 58.200 -0.125 0.000 1.317 77 S CB -1.282 61.863 63.200 -0.091 0.000 0.920 77 S HN 0.457 nan 8.310 nan 0.000 0.564 78 L N 1.781 122.895 121.223 -0.182 0.000 2.678 78 L HA -0.096 4.245 4.340 0.002 0.000 0.285 78 L C 1.089 177.893 176.870 -0.110 0.000 1.233 78 L CA 0.656 55.358 54.840 -0.229 0.000 0.920 78 L CB 0.204 42.101 42.059 -0.270 0.000 1.176 78 L HN 0.471 nan 8.230 nan 0.000 0.495 79 Q N 4.983 124.718 119.800 -0.107 0.000 2.204 79 Q HA 0.292 4.633 4.340 0.002 0.000 0.254 79 Q C -1.579 174.474 176.000 0.087 0.000 0.981 79 Q CA -2.088 53.722 55.803 0.012 0.000 0.897 79 Q CB 1.037 29.783 28.738 0.014 0.000 1.273 79 Q HN 0.240 nan 8.270 nan 0.000 0.464 80 P HA -0.194 nan 4.420 nan 0.000 0.216 80 P C 0.845 178.331 177.300 0.309 0.000 1.150 80 P CA 1.388 64.692 63.100 0.341 0.000 0.837 80 P CB 0.303 32.123 31.700 0.199 0.000 0.786 81 E N -0.731 119.572 120.200 0.172 0.000 2.478 81 E HA -0.149 4.202 4.350 0.002 0.000 0.198 81 E C 0.435 177.121 176.600 0.144 0.000 1.046 81 E CA 0.983 57.473 56.400 0.149 0.000 0.870 81 E CB -0.763 29.007 29.700 0.117 0.000 0.818 81 E HN 0.297 nan 8.360 nan 0.000 0.527 82 D N 0.204 120.643 120.400 0.065 0.000 2.354 82 D HA 0.085 4.726 4.640 0.002 0.000 0.209 82 D C -0.083 176.201 176.300 -0.027 0.000 1.015 82 D CA 0.055 54.087 54.000 0.053 0.000 0.867 82 D CB -0.172 40.555 40.800 -0.122 0.000 0.933 82 D HN 0.088 nan 8.370 nan 0.000 0.520 83 F N 0.915 120.972 119.950 0.177 0.000 2.459 83 F HA 0.458 4.986 4.527 0.002 0.000 0.346 83 F C 1.616 177.501 175.800 0.142 0.000 1.128 83 F CA 0.648 58.747 58.000 0.164 0.000 1.268 83 F CB 1.038 40.096 39.000 0.096 0.000 1.161 83 F HN -0.006 nan 8.300 nan 0.000 0.583 84 G N 0.587 109.565 108.800 0.298 0.000 2.339 84 G HA2 0.232 4.193 3.960 0.002 0.000 0.275 84 G HA3 0.232 4.193 3.960 0.002 0.000 0.275 84 G C -1.626 173.322 174.900 0.079 0.000 1.323 84 G CA -1.034 44.144 45.100 0.129 0.000 0.927 84 G HN 0.596 nan 8.290 nan 0.000 0.486 85 S N -0.623 115.045 115.700 -0.052 0.000 2.509 85 S HA 0.769 5.240 4.470 0.002 0.000 0.297 85 S C -1.408 172.995 174.600 -0.328 0.000 1.118 85 S CA -0.239 57.902 58.200 -0.099 0.000 1.074 85 S CB 1.167 64.338 63.200 -0.049 0.000 1.038 85 S HN 0.462 nan 8.310 nan 0.000 0.498 86 Y N 1.213 121.426 120.300 -0.146 0.000 2.376 86 Y HA 0.526 5.077 4.550 0.002 0.000 0.340 86 Y C -0.872 174.963 175.900 -0.108 0.000 0.965 86 Y CA -0.695 57.434 58.100 0.047 0.000 1.078 86 Y CB 1.178 39.730 38.460 0.153 0.000 1.193 86 Y HN 0.570 nan 8.280 nan 0.000 0.452 87 Y N 1.760 122.368 120.300 0.513 0.000 2.425 87 Y HA 0.541 5.092 4.550 0.002 0.000 0.344 87 Y C -0.017 176.117 175.900 0.390 0.000 0.969 87 Y CA -1.421 56.935 58.100 0.427 0.000 1.052 87 Y CB 1.423 40.100 38.460 0.362 0.000 1.215 87 Y HN 0.743 nan 8.280 nan 0.000 0.451 88 c N 1.781 120.482 118.600 0.168 0.000 2.358 88 c HA 0.836 5.407 4.570 0.002 0.000 0.354 88 c C -0.540 173.515 174.090 -0.058 0.000 1.183 88 c CA -0.658 55.464 56.329 -0.345 0.000 2.150 88 c CB 1.259 43.167 42.510 -1.004 0.000 2.361 88 c HN 0.897 nan 8.230 nan 0.000 0.535 89 Q N 1.334 121.034 119.800 -0.167 0.000 2.340 89 Q HA 0.398 4.739 4.340 0.002 0.000 0.276 89 Q C -1.264 174.574 176.000 -0.270 0.000 1.048 89 Q CA -0.269 55.310 55.803 -0.375 0.000 0.832 89 Q CB 1.843 30.229 28.738 -0.587 0.000 1.373 89 Q HN 1.073 nan 8.270 nan 0.000 0.409 90 H N 1.323 120.180 119.070 -0.355 0.000 2.595 90 H HA 0.437 4.994 4.556 0.002 0.000 0.346 90 H C -1.086 174.087 175.328 -0.260 0.000 1.181 90 H CA -0.600 55.362 56.048 -0.144 0.000 1.242 90 H CB 0.978 30.698 29.762 -0.070 0.000 1.652 90 H HN 0.626 nan 8.280 nan 0.000 0.548 91 F N 0.362 120.398 119.950 0.144 0.000 2.815 91 F HA 0.139 4.668 4.527 0.002 0.000 0.335 91 F C -0.042 175.815 175.800 0.095 0.000 1.179 91 F CA -0.782 57.239 58.000 0.035 0.000 1.204 91 F CB 0.449 39.490 39.000 0.069 0.000 1.050 91 F HN 0.536 nan 8.300 nan 0.000 0.510 92 W N 2.370 123.883 121.300 0.356 0.000 2.416 92 W HA 0.397 5.057 4.660 0.001 0.000 0.318 92 W C 0.771 177.361 176.519 0.118 0.000 1.150 92 W CA 0.471 57.904 57.345 0.147 0.000 1.392 92 W CB 0.689 30.264 29.460 0.191 0.000 1.311 92 W HN 0.254 nan 8.180 nan 0.000 0.436 93 S N 3.219 118.569 115.700 -0.584 0.000 3.330 93 S HA -0.262 4.210 4.470 0.002 0.000 0.630 93 S C -0.108 174.370 174.600 -0.204 0.000 2.776 93 S CA 1.537 59.441 58.200 -0.493 0.000 3.494 93 S CB -1.327 61.499 63.200 -0.622 0.000 0.291 93 S HN 0.959 nan 8.310 nan 0.000 1.451 94 T N 1.146 115.616 114.554 -0.140 0.000 2.896 94 T HA 0.786 5.137 4.350 0.002 0.000 0.297 94 T C -2.915 171.766 174.700 -0.032 0.000 1.108 94 T CA -0.837 61.210 62.100 -0.088 0.000 1.004 94 T CB 1.507 70.316 68.868 -0.099 0.000 1.159 94 T HN 0.828 nan 8.240 nan 0.000 0.499 95 P HA 0.495 nan 4.420 nan 0.000 0.274 95 P C -0.741 176.490 177.300 -0.115 0.000 1.237 95 P CA -0.660 62.405 63.100 -0.057 0.000 0.793 95 P CB 0.730 32.410 31.700 -0.033 0.000 0.977 96 R N 0.185 120.512 120.500 -0.288 0.000 2.528 96 R HA 0.679 5.020 4.340 0.002 0.000 0.271 96 R C 0.476 176.489 176.300 -0.478 0.000 1.056 96 R CA -0.014 55.695 56.100 -0.653 0.000 1.117 96 R CB 0.603 30.462 30.300 -0.735 0.000 1.085 96 R HN 0.685 nan 8.270 nan 0.000 0.530 97 T N -2.204 111.997 114.554 -0.588 0.000 2.843 97 T HA 0.638 4.989 4.350 0.002 0.000 0.302 97 T C -0.895 173.598 174.700 -0.346 0.000 1.232 97 T CA -0.773 61.195 62.100 -0.219 0.000 1.009 97 T CB 0.932 69.821 68.868 0.035 0.000 1.254 97 T HN 0.191 nan 8.240 nan 0.000 0.504 98 F N 0.193 120.095 119.950 -0.081 0.000 2.507 98 F HA 0.707 5.235 4.527 0.002 0.000 0.327 98 F C 1.284 177.114 175.800 0.050 0.000 1.068 98 F CA -0.382 57.598 58.000 -0.033 0.000 0.965 98 F CB 1.729 40.683 39.000 -0.076 0.000 1.192 98 F HN 1.042 nan 8.300 nan 0.000 0.476 99 G N 0.175 109.138 108.800 0.272 0.000 2.651 99 G HA2 0.360 4.321 3.960 0.002 0.000 0.260 99 G HA3 0.360 4.321 3.960 0.002 0.000 0.260 99 G C 0.964 176.051 174.900 0.311 0.000 1.216 99 G CA -0.217 45.019 45.100 0.225 0.000 0.913 99 G HN 0.935 nan 8.290 nan 0.000 0.535 100 G N -1.419 107.518 108.800 0.229 0.000 2.744 100 G HA2 0.480 4.441 3.960 0.002 0.000 0.211 100 G HA3 0.480 4.441 3.960 0.002 0.000 0.211 100 G C 0.954 176.007 174.900 0.255 0.000 1.143 100 G CA 0.932 46.171 45.100 0.232 0.000 0.788 100 G HN 1.961 nan 8.290 nan 0.000 0.534 101 G N -1.767 107.117 108.800 0.141 0.000 2.712 101 G HA2 0.152 4.114 3.960 0.002 0.000 0.686 101 G HA3 0.152 4.114 3.960 0.002 0.000 0.686 101 G C -0.618 174.237 174.900 -0.074 0.000 1.181 101 G CA -0.397 44.549 45.100 -0.257 0.000 0.762 101 G HN 0.567 nan 8.290 nan 0.000 0.641 102 T N 1.659 116.164 114.554 -0.083 0.000 2.840 102 T HA 0.544 4.895 4.350 0.002 0.000 0.287 102 T C 0.156 174.892 174.700 0.060 0.000 0.991 102 T CA -0.571 61.556 62.100 0.044 0.000 0.964 102 T CB 1.621 70.558 68.868 0.116 0.000 0.954 102 T HN 0.715 nan 8.240 nan 0.000 0.438 103 K N 3.578 124.021 120.400 0.071 0.000 2.253 103 K HA 0.477 4.798 4.320 0.002 0.000 0.277 103 K C -0.875 175.817 176.600 0.152 0.000 1.053 103 K CA -0.797 55.554 56.287 0.106 0.000 0.892 103 K CB 0.455 33.003 32.500 0.080 0.000 1.102 103 K HN 0.304 nan 8.250 nan 0.000 0.469 104 L N 5.839 127.200 121.223 0.231 0.000 2.257 104 L HA 0.277 4.618 4.340 0.002 0.000 0.290 104 L C -0.930 176.181 176.870 0.401 0.000 1.044 104 L CA 0.167 55.175 54.840 0.280 0.000 0.810 104 L CB 0.781 42.999 42.059 0.265 0.000 1.193 104 L HN 0.696 nan 8.230 nan 0.000 0.425 105 E N 4.587 124.975 120.200 0.313 0.000 2.238 105 E HA 0.382 4.734 4.350 0.002 0.000 0.267 105 E C -0.547 176.016 176.600 -0.062 0.000 0.887 105 E CA -0.973 55.513 56.400 0.144 0.000 0.769 105 E CB 2.463 32.197 29.700 0.057 0.000 1.187 105 E HN 0.578 nan 8.360 nan 0.000 0.416 106 I N 1.791 122.028 120.570 -0.555 0.000 2.634 106 I HA 0.033 4.204 4.170 0.002 0.000 0.284 106 I C 0.152 176.100 176.117 -0.282 0.000 1.124 106 I CA -0.239 60.587 61.300 -0.790 0.000 1.417 106 I CB 0.578 37.922 38.000 -1.094 0.000 1.396 106 I HN 0.524 nan 8.210 nan 0.000 0.571 107 K N 5.810 126.109 120.400 -0.168 0.000 2.326 107 K HA 0.242 4.563 4.320 0.002 0.000 0.275 107 K C -0.480 176.075 176.600 -0.075 0.000 1.018 107 K CA -0.079 56.166 56.287 -0.071 0.000 0.962 107 K CB 0.658 33.146 32.500 -0.020 0.000 0.953 107 K HN 0.566 nan 8.250 nan 0.000 0.475 108 R N 0.000 120.470 120.500 -0.049 0.000 2.786 108 R HA 0.000 4.341 4.340 0.002 0.000 0.208 108 R CA 0.000 56.077 56.100 -0.038 0.000 0.921 108 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535