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 1a7o_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP DDFGSYYcQH FWSTPXTFGG DATA SEQUENCE GTKLEIK 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 0.000 176.360 176.300 0.100 0.000 2.045 1 D CA 0.000 54.050 54.000 0.083 0.000 0.868 1 D CB 0.000 40.840 40.800 0.067 0.000 0.688 2 I N 1.135 121.798 120.570 0.155 0.000 2.342 2 I HA 0.517 4.689 4.170 0.002 0.000 0.291 2 I C 0.905 177.115 176.117 0.155 0.000 1.010 2 I CA -0.819 60.540 61.300 0.099 0.000 1.308 2 I CB 1.475 39.428 38.000 -0.078 0.000 1.400 2 I HN 0.624 nan 8.210 nan 0.000 0.488 3 V N 6.232 126.198 119.914 0.087 0.000 2.837 3 V HA 0.627 4.748 4.120 0.002 0.000 0.310 3 V C -0.534 175.608 176.094 0.080 0.000 1.059 3 V CA -0.661 61.695 62.300 0.093 0.000 1.004 3 V CB 1.847 33.711 31.823 0.069 0.000 1.045 3 V HN 0.552 nan 8.190 nan 0.000 0.465 4 L N 2.708 123.984 121.223 0.089 0.000 2.341 4 L HA 0.631 4.972 4.340 0.002 0.000 0.278 4 L C -0.164 176.753 176.870 0.077 0.000 1.005 4 L CA -0.344 54.538 54.840 0.071 0.000 0.818 4 L CB 2.304 44.398 42.059 0.058 0.000 1.259 4 L HN 0.772 nan 8.230 nan 0.000 0.418 5 T N 2.132 116.730 114.554 0.073 0.000 2.786 5 T HA 0.379 4.730 4.350 0.002 0.000 0.283 5 T C -0.468 174.290 174.700 0.097 0.000 0.992 5 T CA -0.569 61.580 62.100 0.081 0.000 0.954 5 T CB 1.526 70.434 68.868 0.067 0.000 0.934 5 T HN 0.462 nan 8.240 nan 0.000 0.440 6 Q N 1.690 121.556 119.800 0.110 0.000 2.245 6 Q HA 0.688 5.029 4.340 0.002 0.000 0.256 6 Q C -0.756 175.316 176.000 0.120 0.000 0.942 6 Q CA -0.718 55.169 55.803 0.140 0.000 0.896 6 Q CB 1.691 30.525 28.738 0.160 0.000 1.272 6 Q HN 0.627 nan 8.270 nan 0.000 0.442 7 S N 2.445 118.222 115.700 0.128 0.000 2.548 7 S HA 0.550 5.021 4.470 0.002 0.000 0.276 7 S C -2.628 172.021 174.600 0.082 0.000 1.129 7 S CA -1.225 57.029 58.200 0.090 0.000 0.931 7 S CB 1.850 65.092 63.200 0.069 0.000 1.068 7 S HN 0.391 nan 8.310 nan 0.000 0.480 8 P HA 0.418 nan 4.420 nan 0.000 0.276 8 P C 0.332 177.669 177.300 0.061 0.000 1.261 8 P CA -0.575 62.556 63.100 0.052 0.000 0.800 8 P CB 0.486 32.209 31.700 0.038 0.000 1.066 9 A N 0.485 123.339 122.820 0.056 0.000 1.968 9 A HA 0.083 4.404 4.320 0.002 0.000 0.217 9 A C 0.666 178.283 177.584 0.055 0.000 1.169 9 A CA 1.564 53.636 52.037 0.057 0.000 0.638 9 A CB -0.810 18.222 19.000 0.053 0.000 0.812 9 A HN 0.630 nan 8.150 nan 0.000 0.446 10 S N -1.950 113.782 115.700 0.053 0.000 2.550 10 S HA 0.654 5.125 4.470 0.002 0.000 0.270 10 S C -1.213 173.419 174.600 0.054 0.000 1.145 10 S CA -0.662 57.573 58.200 0.059 0.000 0.852 10 S CB 1.544 64.778 63.200 0.057 0.000 1.119 10 S HN 1.136 nan 8.310 nan 0.000 0.465 11 L N 0.292 121.555 121.223 0.067 0.000 2.472 11 L HA 0.838 5.179 4.340 0.002 0.000 0.260 11 L C -1.305 175.620 176.870 0.091 0.000 0.963 11 L CA -0.101 54.775 54.840 0.060 0.000 0.829 11 L CB 2.166 44.247 42.059 0.038 0.000 1.348 11 L HN 0.787 nan 8.230 nan 0.000 0.408 12 S N 2.829 118.575 115.700 0.076 0.000 2.451 12 S HA 0.993 5.464 4.470 0.002 0.000 0.301 12 S C -0.497 174.169 174.600 0.109 0.000 1.116 12 S CA -0.016 58.237 58.200 0.088 0.000 1.093 12 S CB 1.377 64.604 63.200 0.044 0.000 1.017 12 S HN 1.058 nan 8.310 nan 0.000 0.482 13 A N 2.336 125.272 122.820 0.193 0.000 2.606 13 A HA 0.818 5.140 4.320 0.002 0.000 0.293 13 A C -0.577 177.164 177.584 0.262 0.000 1.082 13 A CA -0.797 51.359 52.037 0.199 0.000 0.685 13 A CB 1.248 20.353 19.000 0.175 0.000 1.284 13 A HN 0.630 nan 8.150 nan 0.000 0.408 14 S N -0.330 115.475 115.700 0.175 0.000 2.654 14 S HA 0.573 5.044 4.470 0.002 0.000 0.283 14 S C 0.210 174.947 174.600 0.228 0.000 1.180 14 S CA -0.665 57.633 58.200 0.163 0.000 1.021 14 S CB 1.465 64.707 63.200 0.070 0.000 1.018 14 S HN 0.770 nan 8.310 nan 0.000 0.532 15 V N 1.818 121.861 119.914 0.216 0.000 2.788 15 V HA 0.368 4.489 4.120 0.002 0.000 0.307 15 V C 1.587 177.724 176.094 0.072 0.000 1.069 15 V CA 1.577 63.986 62.300 0.182 0.000 1.173 15 V CB 0.024 31.942 31.823 0.158 0.000 0.925 15 V HN 1.306 nan 8.190 nan 0.000 0.492 16 G N 3.093 111.905 108.800 0.020 0.000 2.253 16 G HA2 -0.225 3.736 3.960 0.002 0.000 0.251 16 G HA3 -0.225 3.736 3.960 0.002 0.000 0.251 16 G C 0.143 175.021 174.900 -0.036 0.000 0.998 16 G CA 0.310 45.402 45.100 -0.015 0.000 0.621 16 G HN 0.694 nan 8.290 nan 0.000 0.524 17 E N 0.731 120.915 120.200 -0.027 0.000 2.374 17 E HA 0.484 4.835 4.350 0.002 0.000 0.260 17 E C -0.202 176.335 176.600 -0.104 0.000 1.101 17 E CA 0.249 56.620 56.400 -0.048 0.000 0.907 17 E CB 0.599 30.284 29.700 -0.024 0.000 1.014 17 E HN 0.133 nan 8.360 nan 0.000 0.427 18 T N 1.498 115.989 114.554 -0.106 0.000 2.767 18 T HA 0.408 4.759 4.350 0.002 0.000 0.284 18 T C -0.414 174.201 174.700 -0.142 0.000 0.973 18 T CA -0.701 61.315 62.100 -0.141 0.000 0.996 18 T CB 0.722 69.518 68.868 -0.120 0.000 0.927 18 T HN 0.333 nan 8.240 nan 0.000 0.456 19 V N 1.064 120.863 119.914 -0.192 0.000 3.040 19 V HA 0.927 5.048 4.120 0.002 0.000 0.312 19 V C -0.524 175.448 176.094 -0.203 0.000 1.115 19 V CA -0.798 61.397 62.300 -0.176 0.000 0.998 19 V CB 2.289 33.998 31.823 -0.189 0.000 1.042 19 V HN 0.750 nan 8.190 nan 0.000 0.433 20 T N 4.751 119.207 114.554 -0.163 0.000 2.848 20 T HA 0.722 5.073 4.350 0.002 0.000 0.285 20 T C -0.382 174.239 174.700 -0.131 0.000 0.995 20 T CA -0.244 61.760 62.100 -0.160 0.000 0.970 20 T CB 1.178 69.983 68.868 -0.105 0.000 0.976 20 T HN 1.028 nan 8.240 nan 0.000 0.441 21 I N -0.293 120.177 120.570 -0.166 0.000 2.569 21 I HA 0.774 4.946 4.170 0.002 0.000 0.296 21 I C -0.607 175.554 176.117 0.073 0.000 1.028 21 I CA -0.780 60.486 61.300 -0.057 0.000 1.082 21 I CB 2.321 40.274 38.000 -0.079 0.000 1.264 21 I HN 0.350 nan 8.210 nan 0.000 0.429 22 T N 4.090 118.754 114.554 0.183 0.000 2.888 22 T HA 0.405 4.757 4.350 0.002 0.000 0.284 22 T C -0.927 173.990 174.700 0.362 0.000 1.017 22 T CA -0.405 61.854 62.100 0.265 0.000 1.022 22 T CB 1.450 70.402 68.868 0.139 0.000 1.013 22 T HN 0.767 nan 8.240 nan 0.000 0.465 23 c N 2.959 121.785 118.600 0.376 0.000 2.381 23 c HA 0.851 5.422 4.570 0.002 0.000 0.328 23 c C 0.225 174.437 174.090 0.202 0.000 1.190 23 c CA -0.390 56.069 56.329 0.217 0.000 1.369 23 c CB -0.945 41.544 42.510 -0.034 0.000 2.029 23 c HN 1.125 nan 8.230 nan 0.000 0.448 24 R N 3.399 123.979 120.500 0.133 0.000 2.637 24 R HA 0.931 5.273 4.340 0.002 0.000 0.291 24 R C -0.182 176.167 176.300 0.082 0.000 0.963 24 R CA 0.181 56.351 56.100 0.117 0.000 0.901 24 R CB 1.195 31.541 30.300 0.076 0.000 1.160 24 R HN 1.656 nan 8.270 nan 0.000 0.457 25 A N 0.708 123.573 122.820 0.075 0.000 2.306 25 A HA 0.554 4.875 4.320 0.002 0.000 0.330 25 A C 1.070 178.655 177.584 0.001 0.000 1.146 25 A CA 0.126 52.173 52.037 0.017 0.000 0.827 25 A CB 1.183 20.167 19.000 -0.027 0.000 1.178 25 A HN 1.626 nan 8.150 nan 0.000 0.490 26 S N 0.568 116.264 115.700 -0.006 0.000 2.605 26 S HA 0.464 4.935 4.470 0.002 0.000 0.217 26 S C 0.635 175.225 174.600 -0.016 0.000 0.958 26 S CA 0.316 58.516 58.200 -0.000 0.000 0.919 26 S CB -0.382 62.828 63.200 0.017 0.000 0.780 26 S HN 1.767 nan 8.310 nan 0.000 0.507 27 G N 0.843 109.614 108.800 -0.048 0.000 2.673 27 G HA2 0.408 4.369 3.960 0.002 0.000 0.292 27 G HA3 0.408 4.369 3.960 0.002 0.000 0.292 27 G C -1.674 173.134 174.900 -0.153 0.000 1.450 27 G CA -0.970 44.091 45.100 -0.064 0.000 0.837 27 G HN 0.100 nan 8.290 nan 0.000 0.505 28 N N 0.080 118.644 118.700 -0.227 0.000 2.454 28 N HA 0.098 4.839 4.740 0.002 0.000 0.260 28 N C 1.263 176.368 175.510 -0.676 0.000 1.218 28 N CA -0.212 52.563 53.050 -0.459 0.000 0.904 28 N CB 0.710 38.855 38.487 -0.569 0.000 1.065 28 N HN 0.583 nan 8.380 nan 0.000 0.462 29 I N -0.194 120.049 120.570 -0.545 0.000 4.082 29 I HA 0.289 4.460 4.170 0.002 0.000 0.337 29 I C -0.445 175.557 176.117 -0.192 0.000 1.352 29 I CA -0.390 60.674 61.300 -0.393 0.000 1.097 29 I CB -0.461 37.408 38.000 -0.218 0.000 1.048 29 I HN 0.491 nan 8.210 nan 0.000 0.393 30 H N 1.861 120.759 119.070 -0.286 0.000 2.655 30 H HA -0.221 4.336 4.556 0.001 0.000 0.313 30 H C 0.570 175.849 175.328 -0.082 0.000 1.141 30 H CA 0.902 56.855 56.048 -0.157 0.000 1.138 30 H CB -2.195 27.389 29.762 -0.298 0.000 1.446 30 H HN 0.761 nan 8.280 nan 0.000 0.415 31 N N -3.538 115.164 118.700 0.004 0.000 2.900 31 N HA -0.250 4.491 4.740 0.002 0.000 0.240 31 N C -0.815 174.476 175.510 -0.365 0.000 0.953 31 N CA 1.109 54.026 53.050 -0.220 0.000 0.950 31 N CB -0.938 37.197 38.487 -0.587 0.000 1.102 31 N HN 0.568 nan 8.380 nan 0.000 0.593 32 Y N 0.835 121.172 120.300 0.062 0.000 2.570 32 Y HA 0.415 4.967 4.550 0.002 0.000 0.336 32 Y C 0.107 176.115 175.900 0.180 0.000 1.284 32 Y CA -0.231 58.034 58.100 0.275 0.000 1.761 32 Y CB 0.201 38.952 38.460 0.485 0.000 1.724 32 Y HN 0.132 nan 8.280 nan 0.000 0.455 33 L N 1.880 123.149 121.223 0.077 0.000 2.409 33 L HA 0.911 5.253 4.340 0.002 0.000 0.272 33 L C -0.800 176.078 176.870 0.012 0.000 0.980 33 L CA -0.533 54.248 54.840 -0.098 0.000 0.826 33 L CB 1.366 43.041 42.059 -0.639 0.000 1.268 33 L HN 0.322 nan 8.230 nan 0.000 0.407 34 A N 3.613 126.459 122.820 0.043 0.000 2.354 34 A HA 0.846 5.167 4.320 0.002 0.000 0.321 34 A C -2.002 175.475 177.584 -0.177 0.000 1.125 34 A CA -0.455 51.615 52.037 0.055 0.000 0.799 34 A CB 0.847 19.985 19.000 0.230 0.000 1.293 34 A HN 0.732 nan 8.150 nan 0.000 0.452 35 W N -0.151 121.073 121.300 -0.126 0.000 2.785 35 W HA 0.659 5.320 4.660 0.003 0.000 0.333 35 W C -1.322 175.016 176.519 -0.301 0.000 1.062 35 W CA 0.046 57.371 57.345 -0.033 0.000 1.233 35 W CB 1.649 31.154 29.460 0.074 0.000 1.413 35 W HN 0.608 nan 8.180 nan 0.000 0.489 36 Y N 1.199 121.794 120.300 0.493 0.000 2.499 36 Y HA 0.387 4.938 4.550 0.002 0.000 0.347 36 Y C -0.059 175.971 175.900 0.216 0.000 0.987 36 Y CA -1.315 56.979 58.100 0.323 0.000 1.044 36 Y CB 2.248 40.898 38.460 0.315 0.000 1.245 36 Y HN 0.290 nan 8.280 nan 0.000 0.461 37 Q N 2.697 122.584 119.800 0.145 0.000 2.312 37 Q HA 0.403 4.744 4.340 0.002 0.000 0.263 37 Q C -1.509 174.463 176.000 -0.046 0.000 0.995 37 Q CA -0.843 54.817 55.803 -0.238 0.000 0.853 37 Q CB 1.916 30.462 28.738 -0.318 0.000 1.300 37 Q HN 0.799 nan 8.270 nan 0.000 0.448 38 Q N 3.266 123.012 119.800 -0.091 0.000 2.292 38 Q HA 0.373 4.714 4.340 0.002 0.000 0.270 38 Q C -1.606 174.395 176.000 0.001 0.000 1.024 38 Q CA -0.584 55.240 55.803 0.036 0.000 0.768 38 Q CB 1.701 30.540 28.738 0.168 0.000 1.250 38 Q HN 0.477 nan 8.270 nan 0.000 0.447 39 K N 1.567 121.977 120.400 0.017 0.000 2.095 39 K HA 0.211 4.532 4.320 0.002 0.000 0.252 39 K C -0.771 175.852 176.600 0.039 0.000 0.977 39 K CA -0.573 55.734 56.287 0.033 0.000 0.900 39 K CB 1.184 33.707 32.500 0.038 0.000 1.060 39 K HN 0.457 nan 8.250 nan 0.000 0.449 40 Q N 0.746 120.574 119.800 0.046 0.000 2.269 40 Q HA 0.088 4.429 4.340 0.002 0.000 0.300 40 Q C 0.384 176.400 176.000 0.027 0.000 1.070 40 Q CA 1.809 57.635 55.803 0.038 0.000 0.957 40 Q CB -0.033 28.728 28.738 0.038 0.000 1.131 40 Q HN 0.742 nan 8.270 nan 0.000 0.377 41 G N 3.120 111.932 108.800 0.019 0.000 2.249 41 G HA2 -0.239 3.723 3.960 0.002 0.000 0.273 41 G HA3 -0.239 3.723 3.960 0.002 0.000 0.273 41 G C -0.432 174.472 174.900 0.007 0.000 1.036 41 G CA 0.512 45.618 45.100 0.010 0.000 0.824 41 G HN 0.491 nan 8.290 nan 0.000 0.504 42 K N -0.523 119.882 120.400 0.007 0.000 2.439 42 K HA 0.714 5.035 4.320 0.002 0.000 0.260 42 K C 0.387 176.983 176.600 -0.007 0.000 1.032 42 K CA -0.110 56.179 56.287 0.004 0.000 0.882 42 K CB 1.454 33.963 32.500 0.014 0.000 1.420 42 K HN 0.541 nan 8.250 nan 0.000 0.455 43 S N 0.280 115.974 115.700 -0.011 0.000 2.632 43 S HA 0.535 5.007 4.470 0.002 0.000 0.271 43 S C -2.453 172.142 174.600 -0.009 0.000 1.260 43 S CA -1.134 57.047 58.200 -0.031 0.000 1.010 43 S CB 0.734 63.912 63.200 -0.037 0.000 0.965 43 S HN 0.207 nan 8.310 nan 0.000 0.534 44 P HA 0.303 nan 4.420 nan 0.000 0.270 44 P C -0.906 176.463 177.300 0.114 0.000 1.227 44 P CA -0.041 63.078 63.100 0.032 0.000 0.788 44 P CB 0.237 31.877 31.700 -0.100 0.000 0.926 45 Q N 0.414 120.342 119.800 0.214 0.000 2.305 45 Q HA 0.449 4.790 4.340 0.002 0.000 0.271 45 Q C -1.226 174.951 176.000 0.296 0.000 1.046 45 Q CA -0.895 55.034 55.803 0.210 0.000 0.798 45 Q CB 1.413 30.205 28.738 0.091 0.000 1.286 45 Q HN 0.276 nan 8.270 nan 0.000 0.435 46 L N 3.512 124.895 121.223 0.267 0.000 2.462 46 L HA 0.145 4.486 4.340 0.002 0.000 0.272 46 L C -0.352 176.504 176.870 -0.023 0.000 1.166 46 L CA 0.879 55.733 54.840 0.024 0.000 0.880 46 L CB 0.070 42.178 42.059 0.081 0.000 1.142 46 L HN 0.863 nan 8.230 nan 0.000 0.473 47 L N 4.803 125.979 121.223 -0.079 0.000 2.453 47 L HA 0.314 4.655 4.340 0.002 0.000 0.190 47 L C -0.167 176.708 176.870 0.008 0.000 1.093 47 L CA 0.002 54.791 54.840 -0.086 0.000 0.834 47 L CB 0.029 41.988 42.059 -0.167 0.000 1.090 47 L HN 0.382 nan 8.230 nan 0.000 0.489 48 V N -0.553 119.410 119.914 0.083 0.000 2.789 48 V HA 0.425 4.546 4.120 0.002 0.000 0.311 48 V C -1.291 174.929 176.094 0.211 0.000 1.073 48 V CA -0.769 61.611 62.300 0.133 0.000 0.921 48 V CB 1.718 33.655 31.823 0.190 0.000 1.009 48 V HN 0.242 nan 8.190 nan 0.000 0.426 49 Y N 1.275 121.629 120.300 0.091 0.000 2.581 49 Y HA 0.720 5.271 4.550 0.002 0.000 0.345 49 Y C -0.397 175.604 175.900 0.169 0.000 1.036 49 Y CA -2.394 55.767 58.100 0.102 0.000 1.042 49 Y CB 0.720 39.213 38.460 0.055 0.000 1.289 49 Y HN 0.550 nan 8.280 nan 0.000 0.471 50 Y N 2.135 122.489 120.300 0.091 0.000 3.108 50 Y HA -0.322 4.229 4.550 0.002 0.000 0.208 50 Y C 1.010 176.904 175.900 -0.010 0.000 1.245 50 Y CA 1.631 59.734 58.100 0.006 0.000 1.171 50 Y CB -1.689 36.753 38.460 -0.030 0.000 1.331 50 Y HN 1.091 nan 8.280 nan 0.000 0.534 51 T N -2.921 111.594 114.554 -0.065 0.000 12.481 51 T HA -0.388 3.963 4.350 0.002 0.000 0.418 51 T C 1.040 175.789 174.700 0.082 0.000 1.450 51 T CA 3.268 65.389 62.100 0.035 0.000 2.393 51 T CB -1.390 67.475 68.868 -0.006 0.000 2.837 51 T HN 1.079 nan 8.240 nan 0.000 0.792 52 T N -1.130 113.422 114.554 -0.003 0.000 2.975 52 T HA 0.319 4.670 4.350 0.002 0.000 0.257 52 T C 0.543 175.196 174.700 -0.078 0.000 1.003 52 T CA 0.626 62.717 62.100 -0.014 0.000 0.932 52 T CB 0.362 69.222 68.868 -0.013 0.000 1.087 52 T HN 0.479 nan 8.240 nan 0.000 0.512 53 T N 4.006 118.441 114.554 -0.198 0.000 2.761 53 T HA 0.488 4.839 4.350 0.002 0.000 0.296 53 T C 0.115 174.608 174.700 -0.345 0.000 0.934 53 T CA -0.456 61.428 62.100 -0.361 0.000 1.091 53 T CB 0.555 68.978 68.868 -0.741 0.000 0.896 53 T HN 0.290 nan 8.240 nan 0.000 0.515 54 L N 2.712 123.851 121.223 -0.141 0.000 2.397 54 L HA 0.475 4.816 4.340 0.002 0.000 0.271 54 L C 1.084 177.996 176.870 0.071 0.000 1.148 54 L CA -0.880 53.944 54.840 -0.027 0.000 0.825 54 L CB 0.404 42.468 42.059 0.009 0.000 1.117 54 L HN 0.687 nan 8.230 nan 0.000 0.456 55 A N 1.782 124.694 122.820 0.152 0.000 2.346 55 A HA 0.412 4.733 4.320 0.002 0.000 0.252 55 A C 0.244 177.896 177.584 0.114 0.000 1.089 55 A CA 0.165 52.336 52.037 0.223 0.000 0.797 55 A CB 0.036 19.127 19.000 0.152 0.000 1.047 55 A HN 0.843 nan 8.150 nan 0.000 0.494 56 D N -0.936 119.524 120.400 0.100 0.000 2.443 56 D HA 0.470 5.111 4.640 0.002 0.000 0.239 56 D C 1.438 177.766 176.300 0.046 0.000 1.136 56 D CA 0.606 54.644 54.000 0.064 0.000 0.879 56 D CB 0.131 40.963 40.800 0.055 0.000 1.195 56 D HN 2.201 nan 8.370 nan 0.000 0.443 57 G N -0.310 108.514 108.800 0.041 0.000 2.234 57 G HA2 -0.185 3.776 3.960 0.002 0.000 0.260 57 G HA3 -0.185 3.776 3.960 0.002 0.000 0.260 57 G C 0.700 175.620 174.900 0.033 0.000 0.987 57 G CA 0.389 45.510 45.100 0.036 0.000 0.625 57 G HN 1.462 nan 8.290 nan 0.000 0.532 58 V N 3.831 123.759 119.914 0.023 0.000 2.521 58 V HA 0.382 4.503 4.120 0.002 0.000 0.286 58 V C -0.838 175.303 176.094 0.078 0.000 1.034 58 V CA -0.926 61.375 62.300 0.001 0.000 1.045 58 V CB 0.853 32.635 31.823 -0.069 0.000 0.974 58 V HN 0.305 nan 8.190 nan 0.000 0.480 59 P HA 0.094 nan 4.420 nan 0.000 0.269 59 P C 0.688 178.113 177.300 0.207 0.000 1.215 59 P CA -0.167 63.040 63.100 0.179 0.000 0.780 59 P CB 0.547 32.378 31.700 0.218 0.000 0.898 60 S N 1.198 116.967 115.700 0.114 0.000 2.607 60 S HA -0.083 4.388 4.470 0.002 0.000 0.224 60 S C 1.340 175.965 174.600 0.042 0.000 0.969 60 S CA -0.114 58.133 58.200 0.078 0.000 0.927 60 S CB -0.705 62.517 63.200 0.037 0.000 0.772 60 S HN 0.574 nan 8.310 nan 0.000 0.533 61 R N -0.208 120.302 120.500 0.017 0.000 2.280 61 R HA 0.183 4.524 4.340 0.002 0.000 0.207 61 R C -0.535 175.612 176.300 -0.256 0.000 1.043 61 R CA 0.211 56.223 56.100 -0.145 0.000 1.006 61 R CB -0.488 29.662 30.300 -0.250 0.000 0.885 61 R HN 0.394 nan 8.270 nan 0.000 0.467 62 F N 2.012 121.916 119.950 -0.078 0.000 2.408 62 F HA 0.308 4.836 4.527 0.002 0.000 0.344 62 F C 0.317 176.050 175.800 -0.111 0.000 1.112 62 F CA -0.340 57.594 58.000 -0.109 0.000 1.096 62 F CB 1.752 40.705 39.000 -0.078 0.000 1.129 62 F HN 0.045 nan 8.300 nan 0.000 0.486 63 S N 1.297 117.005 115.700 0.012 0.000 2.536 63 S HA 0.862 5.333 4.470 0.002 0.000 0.271 63 S C -0.678 173.877 174.600 -0.075 0.000 1.134 63 S CA -0.924 57.264 58.200 -0.020 0.000 0.897 63 S CB 1.534 64.713 63.200 -0.034 0.000 1.094 63 S HN 0.899 nan 8.310 nan 0.000 0.473 64 G N 0.641 109.420 108.800 -0.035 0.000 2.454 64 G HA2 0.798 4.759 3.960 0.002 0.000 0.329 64 G HA3 0.798 4.759 3.960 0.002 0.000 0.329 64 G C -0.610 174.316 174.900 0.044 0.000 1.177 64 G CA -0.559 44.538 45.100 -0.005 0.000 0.951 64 G HN 1.616 nan 8.290 nan 0.000 0.485 65 S N -1.347 114.410 115.700 0.096 0.000 2.643 65 S HA 0.954 5.425 4.470 0.002 0.000 0.270 65 S C -0.213 174.433 174.600 0.076 0.000 1.166 65 S CA -0.098 58.135 58.200 0.055 0.000 0.815 65 S CB 1.680 64.875 63.200 -0.008 0.000 1.139 65 S HN 2.536 nan 8.310 nan 0.000 0.472 66 G N -0.135 108.620 108.800 -0.075 0.000 2.351 66 G HA2 0.513 4.474 3.960 0.002 0.000 0.353 66 G HA3 0.513 4.474 3.960 0.002 0.000 0.353 66 G C -0.788 173.817 174.900 -0.491 0.000 1.358 66 G CA 0.102 44.979 45.100 -0.373 0.000 0.995 66 G HN 2.292 nan 8.290 nan 0.000 0.611 67 S N -1.499 113.703 115.700 -0.830 0.000 2.615 67 S HA 0.932 5.403 4.470 0.002 0.000 0.268 67 S C 1.056 175.328 174.600 -0.545 0.000 1.146 67 S CA 0.639 58.536 58.200 -0.506 0.000 0.818 67 S CB 1.140 64.194 63.200 -0.243 0.000 1.111 67 S HN 3.003 nan 8.310 nan 0.000 0.465 68 G N 1.541 110.178 108.800 -0.272 0.000 2.602 68 G HA2 -0.335 3.626 3.960 0.002 0.000 0.310 68 G HA3 -0.335 3.626 3.960 0.002 0.000 0.310 68 G C 0.783 175.610 174.900 -0.121 0.000 1.183 68 G CA 1.777 46.732 45.100 -0.241 0.000 0.979 68 G HN 2.326 nan 8.290 nan 0.000 0.545 69 T N -2.647 111.832 114.554 -0.125 0.000 3.129 69 T HA 0.579 4.930 4.350 0.002 0.000 0.267 69 T C 0.404 175.115 174.700 0.018 0.000 1.018 69 T CA 1.127 63.236 62.100 0.014 0.000 0.903 69 T CB 0.959 69.805 68.868 -0.038 0.000 1.067 69 T HN 0.604 nan 8.240 nan 0.000 0.549 70 Q N 0.799 120.453 119.800 -0.244 0.000 2.309 70 Q HA 0.598 4.939 4.340 0.002 0.000 0.270 70 Q C -2.038 173.679 176.000 -0.473 0.000 1.023 70 Q CA -0.883 54.800 55.803 -0.200 0.000 0.758 70 Q CB 1.033 29.662 28.738 -0.183 0.000 1.247 70 Q HN 0.516 nan 8.270 nan 0.000 0.455 71 Y N 0.070 120.412 120.300 0.071 0.000 2.545 71 Y HA 0.798 5.349 4.550 0.002 0.000 0.348 71 Y C -0.067 176.000 175.900 0.279 0.000 1.002 71 Y CA -0.792 57.404 58.100 0.159 0.000 1.039 71 Y CB 2.755 41.315 38.460 0.166 0.000 1.271 71 Y HN 0.446 nan 8.280 nan 0.000 0.467 72 S N 1.453 117.405 115.700 0.420 0.000 2.564 72 S HA 0.683 5.154 4.470 0.002 0.000 0.274 72 S C -2.112 172.476 174.600 -0.020 0.000 1.124 72 S CA -0.586 57.747 58.200 0.221 0.000 0.869 72 S CB 1.807 65.037 63.200 0.049 0.000 1.105 72 S HN 0.500 nan 8.310 nan 0.000 0.472 73 L N 2.993 123.976 121.223 -0.400 0.000 2.372 73 L HA 0.634 4.975 4.340 0.002 0.000 0.274 73 L C -0.816 175.799 176.870 -0.425 0.000 0.988 73 L CA -0.194 54.217 54.840 -0.715 0.000 0.833 73 L CB 1.238 42.392 42.059 -1.509 0.000 1.236 73 L HN 0.569 nan 8.230 nan 0.000 0.410 74 K N 5.354 125.575 120.400 -0.298 0.000 2.235 74 K HA 0.661 4.982 4.320 0.002 0.000 0.266 74 K C -1.296 175.121 176.600 -0.305 0.000 0.980 74 K CA -0.450 55.684 56.287 -0.254 0.000 0.849 74 K CB 1.006 33.400 32.500 -0.177 0.000 1.098 74 K HN 0.656 nan 8.250 nan 0.000 0.445 75 I N 4.071 124.412 120.570 -0.382 0.000 2.390 75 I HA 0.231 4.402 4.170 0.002 0.000 0.283 75 I C -0.458 175.418 176.117 -0.403 0.000 1.016 75 I CA -1.000 59.966 61.300 -0.557 0.000 1.151 75 I CB 1.327 38.877 38.000 -0.749 0.000 1.293 75 I HN 0.468 nan 8.210 nan 0.000 0.458 76 N N 4.313 122.802 118.700 -0.352 0.000 2.488 76 N HA 0.044 4.785 4.740 0.002 0.000 0.274 76 N C 0.293 175.659 175.510 -0.239 0.000 1.111 76 N CA 0.181 53.089 53.050 -0.238 0.000 0.974 76 N CB 1.449 39.833 38.487 -0.173 0.000 1.089 76 N HN 0.748 nan 8.380 nan 0.000 0.465 77 S N 2.090 117.683 115.700 -0.179 0.000 3.371 77 S HA -0.218 4.253 4.470 0.002 0.000 0.353 77 S C 0.089 174.586 174.600 -0.172 0.000 0.849 77 S CA -0.265 57.851 58.200 -0.141 0.000 1.356 77 S CB -1.480 61.661 63.200 -0.098 0.000 1.217 77 S HN 0.466 nan 8.310 nan 0.000 0.559 78 L N 3.542 124.646 121.223 -0.198 0.000 2.559 78 L HA 0.067 4.408 4.340 0.002 0.000 0.282 78 L C 1.154 177.948 176.870 -0.127 0.000 1.232 78 L CA 0.354 55.040 54.840 -0.257 0.000 0.885 78 L CB 0.205 42.073 42.059 -0.319 0.000 1.131 78 L HN 0.663 nan 8.230 nan 0.000 0.498 79 Q N 4.215 123.943 119.800 -0.119 0.000 2.248 79 Q HA 0.299 4.641 4.340 0.002 0.000 0.263 79 Q C -1.648 174.418 176.000 0.110 0.000 1.007 79 Q CA -2.071 53.741 55.803 0.016 0.000 0.877 79 Q CB 1.263 30.012 28.738 0.017 0.000 1.315 79 Q HN 0.261 nan 8.270 nan 0.000 0.454 80 P HA -0.163 nan 4.420 nan 0.000 0.218 80 P C 0.342 177.836 177.300 0.323 0.000 1.148 80 P CA 1.338 64.649 63.100 0.351 0.000 0.822 80 P CB 0.257 32.074 31.700 0.195 0.000 0.784 81 D N -0.738 119.778 120.400 0.193 0.000 2.310 81 D HA -0.136 4.505 4.640 0.002 0.000 0.212 81 D C 0.807 177.216 176.300 0.181 0.000 0.965 81 D CA 0.839 54.938 54.000 0.165 0.000 0.879 81 D CB -0.685 40.192 40.800 0.128 0.000 0.921 81 D HN 0.212 nan 8.370 nan 0.000 0.510 82 D N -0.139 120.344 120.400 0.138 0.000 2.348 82 D HA 0.029 4.670 4.640 0.002 0.000 0.211 82 D C 0.423 176.774 176.300 0.084 0.000 0.998 82 D CA -0.050 54.025 54.000 0.125 0.000 0.873 82 D CB -0.183 40.567 40.800 -0.083 0.000 0.925 82 D HN 0.182 nan 8.370 nan 0.000 0.524 83 F N 0.886 120.943 119.950 0.178 0.000 2.506 83 F HA 0.429 4.957 4.527 0.002 0.000 0.351 83 F C 1.670 177.562 175.800 0.154 0.000 1.136 83 F CA 0.763 58.863 58.000 0.166 0.000 1.298 83 F CB 0.928 39.986 39.000 0.098 0.000 1.145 83 F HN 0.001 nan 8.300 nan 0.000 0.593 84 G N 0.526 109.524 108.800 0.329 0.000 2.339 84 G HA2 0.228 4.189 3.960 0.002 0.000 0.275 84 G HA3 0.228 4.189 3.960 0.002 0.000 0.275 84 G C -1.635 173.325 174.900 0.101 0.000 1.323 84 G CA -0.998 44.188 45.100 0.144 0.000 0.927 84 G HN 0.596 nan 8.290 nan 0.000 0.486 85 S N -0.519 115.145 115.700 -0.061 0.000 2.475 85 S HA 0.769 5.240 4.470 0.002 0.000 0.298 85 S C -1.455 172.923 174.600 -0.370 0.000 1.119 85 S CA -0.260 57.866 58.200 -0.124 0.000 1.085 85 S CB 1.024 64.171 63.200 -0.089 0.000 1.028 85 S HN 0.456 nan 8.310 nan 0.000 0.489 86 Y N 1.671 121.854 120.300 -0.195 0.000 2.364 86 Y HA 0.549 5.100 4.550 0.002 0.000 0.340 86 Y C -0.813 174.985 175.900 -0.170 0.000 0.975 86 Y CA -0.764 57.336 58.100 0.000 0.000 1.089 86 Y CB 1.130 39.685 38.460 0.158 0.000 1.192 86 Y HN 0.564 nan 8.280 nan 0.000 0.454 87 Y N 1.500 122.098 120.300 0.496 0.000 2.425 87 Y HA 0.567 5.118 4.550 0.002 0.000 0.344 87 Y C -0.135 175.987 175.900 0.370 0.000 0.969 87 Y CA -1.495 56.850 58.100 0.409 0.000 1.052 87 Y CB 1.427 40.093 38.460 0.343 0.000 1.215 87 Y HN 0.724 nan 8.280 nan 0.000 0.451 88 c N 1.571 120.262 118.600 0.152 0.000 2.397 88 c HA 0.853 5.424 4.570 0.002 0.000 0.343 88 c C -0.582 173.448 174.090 -0.101 0.000 1.188 88 c CA -0.686 55.398 56.329 -0.408 0.000 1.992 88 c CB 1.239 43.111 42.510 -1.064 0.000 2.358 88 c HN 0.920 nan 8.230 nan 0.000 0.518 89 Q N 1.226 120.894 119.800 -0.220 0.000 2.309 89 Q HA 0.482 4.823 4.340 0.002 0.000 0.273 89 Q C -1.356 174.430 176.000 -0.356 0.000 1.040 89 Q CA -0.210 55.334 55.803 -0.432 0.000 0.834 89 Q CB 2.020 30.342 28.738 -0.694 0.000 1.345 89 Q HN 1.085 nan 8.270 nan 0.000 0.414 90 H N 0.575 119.387 119.070 -0.429 0.000 2.651 90 H HA 0.600 5.157 4.556 0.001 0.000 0.353 90 H C -1.272 173.831 175.328 -0.374 0.000 1.178 90 H CA -0.669 55.255 56.048 -0.206 0.000 1.224 90 H CB 0.921 30.625 29.762 -0.096 0.000 1.702 90 H HN 0.521 nan 8.280 nan 0.000 0.550 91 F N 0.625 120.721 119.950 0.243 0.000 2.790 91 F HA 0.150 4.678 4.527 0.002 0.000 0.371 91 F C -0.804 175.115 175.800 0.198 0.000 1.293 91 F CA -0.644 57.437 58.000 0.135 0.000 1.205 91 F CB 0.575 39.634 39.000 0.099 0.000 1.047 91 F HN 0.551 nan 8.300 nan 0.000 0.510 92 W N 3.220 124.771 121.300 0.418 0.000 2.295 92 W HA 0.411 5.072 4.660 0.001 0.000 0.333 92 W C 0.551 177.158 176.519 0.147 0.000 0.990 92 W CA 0.069 57.497 57.345 0.139 0.000 1.453 92 W CB 0.768 30.292 29.460 0.107 0.000 1.263 92 W HN 0.441 nan 8.180 nan 0.000 0.380 93 S N 2.794 118.277 115.700 -0.361 0.000 3.820 93 S HA -0.248 4.223 4.470 0.002 0.000 0.628 93 S C -0.045 174.516 174.600 -0.065 0.000 2.302 93 S CA 0.906 58.947 58.200 -0.264 0.000 3.868 93 S CB -1.830 61.200 63.200 -0.284 0.000 0.241 93 S HN 0.501 nan 8.310 nan 0.000 0.946 94 T N 5.301 119.839 114.554 -0.027 0.000 2.817 94 T HA 0.547 4.898 4.350 0.002 0.000 0.295 94 T C -1.969 172.635 174.700 -0.160 0.000 0.958 94 T CA 0.045 62.106 62.100 -0.064 0.000 1.157 94 T CB 0.492 69.333 68.868 -0.045 0.000 0.898 94 T HN 0.677 nan 8.240 nan 0.000 0.536 98 F N 0.389 120.241 119.950 -0.163 0.000 2.522 98 F HA 0.751 5.279 4.527 0.002 0.000 0.324 98 F C 1.254 177.053 175.800 -0.001 0.000 1.077 98 F CA -0.162 57.778 58.000 -0.100 0.000 0.944 98 F CB 2.056 40.975 39.000 -0.135 0.000 1.175 98 F HN 1.086 nan 8.300 nan 0.000 0.468 99 G N 0.178 109.129 108.800 0.252 0.000 2.562 99 G HA2 0.382 4.343 3.960 0.002 0.000 0.275 99 G HA3 0.382 4.343 3.960 0.002 0.000 0.275 99 G C 0.969 176.046 174.900 0.294 0.000 1.196 99 G CA -0.269 44.951 45.100 0.199 0.000 0.908 99 G HN 0.925 nan 8.290 nan 0.000 0.524 100 G N -1.229 107.702 108.800 0.218 0.000 2.559 100 G HA2 0.434 4.395 3.960 0.002 0.000 0.216 100 G HA3 0.434 4.395 3.960 0.002 0.000 0.216 100 G C 1.040 176.086 174.900 0.244 0.000 1.126 100 G CA 1.029 46.256 45.100 0.211 0.000 0.778 100 G HN 2.012 nan 8.290 nan 0.000 0.543 101 G N -2.098 106.809 108.800 0.178 0.000 2.692 101 G HA2 0.151 4.113 3.960 0.002 0.000 0.686 101 G HA3 0.151 4.113 3.960 0.002 0.000 0.686 101 G C -0.579 174.284 174.900 -0.061 0.000 1.243 101 G CA -0.344 44.642 45.100 -0.190 0.000 0.782 101 G HN 0.641 nan 8.290 nan 0.000 0.625 102 T N 1.358 115.861 114.554 -0.084 0.000 2.840 102 T HA 0.538 4.889 4.350 0.002 0.000 0.287 102 T C 0.106 174.843 174.700 0.060 0.000 0.991 102 T CA -0.573 61.555 62.100 0.046 0.000 0.964 102 T CB 1.662 70.601 68.868 0.118 0.000 0.954 102 T HN 0.717 nan 8.240 nan 0.000 0.438 103 K N 3.671 124.111 120.400 0.067 0.000 2.262 103 K HA 0.463 4.784 4.320 0.002 0.000 0.282 103 K C -0.792 175.897 176.600 0.149 0.000 1.066 103 K CA -0.524 55.822 56.287 0.100 0.000 0.901 103 K CB 0.414 32.962 32.500 0.081 0.000 1.089 103 K HN 0.488 nan 8.250 nan 0.000 0.476 104 L N 4.907 126.267 121.223 0.228 0.000 2.264 104 L HA 0.320 4.661 4.340 0.002 0.000 0.287 104 L C -0.887 176.238 176.870 0.425 0.000 1.039 104 L CA -0.349 54.659 54.840 0.280 0.000 0.829 104 L CB 0.985 43.189 42.059 0.242 0.000 1.211 104 L HN 0.771 nan 8.230 nan 0.000 0.427 105 E N 4.204 124.607 120.200 0.338 0.000 2.187 105 E HA 0.304 4.655 4.350 0.002 0.000 0.268 105 E C -0.562 176.054 176.600 0.026 0.000 0.896 105 E CA -0.770 55.739 56.400 0.182 0.000 0.766 105 E CB 3.176 32.918 29.700 0.071 0.000 1.142 105 E HN 0.475 nan 8.360 nan 0.000 0.408 106 I N 2.987 123.258 120.570 -0.499 0.000 2.752 106 I HA -0.071 4.100 4.170 0.002 0.000 0.289 106 I C 0.408 176.369 176.117 -0.261 0.000 1.197 106 I CA 0.734 61.568 61.300 -0.777 0.000 1.432 106 I CB 0.159 37.525 38.000 -1.058 0.000 1.359 106 I HN 0.426 nan 8.210 nan 0.000 0.571 107 K N 0.000 120.318 120.400 -0.136 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 107 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543