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 2yss_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQSPAT LSVSPGERAT LScRASQSIG NNLHWYQQKP GQAPRLLIYY DATA SEQUENCE ASQSISGIPA RFSGSGSGTE FTLTISSLQS EDFAVYYcQQ SNSWPYTFGG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.568 176.600 -0.054 0.000 1.382 1 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 1 E CB 0.000 29.627 29.700 -0.122 0.000 0.812 2 I N 1.207 121.742 120.570 -0.057 0.000 2.556 2 I HA 0.209 4.374 4.170 -0.009 0.000 0.284 2 I C -0.325 175.765 176.117 -0.045 0.000 1.114 2 I CA -0.767 60.509 61.300 -0.041 0.000 1.418 2 I CB 0.521 38.497 38.000 -0.041 0.000 1.394 2 I HN 0.265 nan 8.210 nan 0.000 0.552 3 V N 7.602 127.501 119.914 -0.025 0.000 2.394 3 V HA 0.318 4.433 4.120 -0.009 0.000 0.282 3 V C 0.319 176.406 176.094 -0.012 0.000 1.031 3 V CA -0.604 61.687 62.300 -0.016 0.000 0.881 3 V CB 1.392 33.213 31.823 -0.003 0.000 0.982 3 V HN 0.559 nan 8.190 nan 0.000 0.451 4 M N 3.770 123.362 119.600 -0.013 0.000 2.129 4 M HA 0.399 4.874 4.480 -0.009 0.000 0.348 4 M C -0.113 176.199 176.300 0.020 0.000 1.116 4 M CA -0.157 55.134 55.300 -0.015 0.000 1.022 4 M CB 1.102 33.672 32.600 -0.050 0.000 1.599 4 M HN 0.518 nan 8.290 nan 0.000 0.449 5 T N 3.946 118.519 114.554 0.032 0.000 2.756 5 T HA 0.424 4.769 4.350 -0.009 0.000 0.290 5 T C 0.081 174.822 174.700 0.069 0.000 0.985 5 T CA -0.560 61.570 62.100 0.051 0.000 0.955 5 T CB 1.074 69.972 68.868 0.050 0.000 0.930 5 T HN 0.477 nan 8.240 nan 0.000 0.451 6 Q N 1.841 121.689 119.800 0.080 0.000 2.241 6 Q HA 0.624 4.959 4.340 -0.009 0.000 0.254 6 Q C -0.642 175.419 176.000 0.102 0.000 0.917 6 Q CA -0.636 55.234 55.803 0.112 0.000 0.919 6 Q CB 1.572 30.383 28.738 0.123 0.000 1.237 6 Q HN 0.543 nan 8.270 nan 0.000 0.434 7 S N 3.150 118.920 115.700 0.117 0.000 2.571 7 S HA 0.573 5.038 4.470 -0.009 0.000 0.284 7 S C -2.452 172.196 174.600 0.081 0.000 1.128 7 S CA -1.041 57.211 58.200 0.086 0.000 0.970 7 S CB 1.885 65.129 63.200 0.074 0.000 1.039 7 S HN 0.470 nan 8.310 nan 0.000 0.485 8 P HA 0.491 nan 4.420 nan 0.000 0.301 8 P C 0.405 177.736 177.300 0.052 0.000 1.309 8 P CA -0.584 62.546 63.100 0.050 0.000 0.782 8 P CB 0.933 32.656 31.700 0.038 0.000 1.282 9 A N -0.075 122.770 122.820 0.043 0.000 1.897 9 A HA 0.045 4.360 4.320 -0.009 0.000 0.215 9 A C 0.905 178.512 177.584 0.038 0.000 1.181 9 A CA 1.576 53.635 52.037 0.038 0.000 0.620 9 A CB -1.219 17.801 19.000 0.033 0.000 0.821 9 A HN 0.585 nan 8.150 nan 0.000 0.443 10 T N 0.297 114.875 114.554 0.039 0.000 2.906 10 T HA 0.490 4.835 4.350 -0.009 0.000 0.302 10 T C -1.174 173.553 174.700 0.046 0.000 1.002 10 T CA -0.316 61.811 62.100 0.045 0.000 0.988 10 T CB 1.312 70.203 68.868 0.038 0.000 0.972 10 T HN 0.192 nan 8.240 nan 0.000 0.447 11 L N 3.450 124.706 121.223 0.055 0.000 2.264 11 L HA 0.689 5.024 4.340 -0.009 0.000 0.289 11 L C 0.046 176.956 176.870 0.067 0.000 1.044 11 L CA 0.014 54.882 54.840 0.047 0.000 0.807 11 L CB 1.388 43.464 42.059 0.027 0.000 1.192 11 L HN 0.555 nan 8.230 nan 0.000 0.425 12 S N 4.187 119.920 115.700 0.055 0.000 2.429 12 S HA 0.851 5.315 4.470 -0.009 0.000 0.302 12 S C -0.785 173.857 174.600 0.070 0.000 1.115 12 S CA -0.450 57.790 58.200 0.066 0.000 1.095 12 S CB 0.525 63.748 63.200 0.039 0.000 0.987 12 S HN 0.493 nan 8.310 nan 0.000 0.474 13 V N 3.512 123.499 119.914 0.120 0.000 3.114 13 V HA 0.605 4.719 4.120 -0.009 0.000 0.308 13 V C -0.404 175.789 176.094 0.165 0.000 1.168 13 V CA -1.054 61.312 62.300 0.110 0.000 1.015 13 V CB 2.518 34.386 31.823 0.074 0.000 1.050 13 V HN 0.920 nan 8.190 nan 0.000 0.433 14 S N 1.762 117.529 115.700 0.111 0.000 2.578 14 S HA 0.676 5.141 4.470 -0.009 0.000 0.283 14 S C -2.883 171.804 174.600 0.144 0.000 1.195 14 S CA -1.651 56.621 58.200 0.120 0.000 1.050 14 S CB 1.195 64.430 63.200 0.058 0.000 1.012 14 S HN 0.550 nan 8.310 nan 0.000 0.511 15 P HA 0.211 nan 4.420 nan 0.000 0.264 15 P C 1.209 178.535 177.300 0.044 0.000 1.179 15 P CA 1.438 64.630 63.100 0.153 0.000 0.763 15 P CB 0.069 31.871 31.700 0.171 0.000 0.806 16 G N 1.045 109.838 108.800 -0.012 0.000 2.320 16 G HA2 -0.210 3.744 3.960 -0.009 0.000 0.242 16 G HA3 -0.210 3.744 3.960 -0.009 0.000 0.242 16 G C 0.257 175.124 174.900 -0.055 0.000 1.033 16 G CA -0.206 44.871 45.100 -0.038 0.000 0.620 16 G HN 0.530 nan 8.290 nan 0.000 0.517 17 E N 0.758 120.933 120.200 -0.042 0.000 2.371 17 E HA 0.397 4.742 4.350 -0.009 0.000 0.257 17 E C 0.742 177.288 176.600 -0.089 0.000 1.134 17 E CA -0.551 55.819 56.400 -0.051 0.000 0.919 17 E CB 0.778 30.463 29.700 -0.024 0.000 1.025 17 E HN 0.554 nan 8.360 nan 0.000 0.438 18 R N -0.011 120.436 120.500 -0.087 0.000 2.459 18 R HA 0.500 4.834 4.340 -0.009 0.000 0.281 18 R C -1.072 175.160 176.300 -0.114 0.000 1.050 18 R CA -0.246 55.784 56.100 -0.116 0.000 1.055 18 R CB 0.773 31.013 30.300 -0.100 0.000 1.045 18 R HN 0.492 nan 8.270 nan 0.000 0.495 19 A N 2.084 124.812 122.820 -0.154 0.000 2.393 19 A HA 0.480 4.794 4.320 -0.009 0.000 0.306 19 A C -1.037 176.447 177.584 -0.167 0.000 1.050 19 A CA -0.718 51.230 52.037 -0.150 0.000 0.724 19 A CB 1.776 20.667 19.000 -0.183 0.000 1.248 19 A HN 0.771 nan 8.150 nan 0.000 0.424 20 T N 0.578 115.055 114.554 -0.128 0.000 2.847 20 T HA 0.622 4.966 4.350 -0.009 0.000 0.291 20 T C -0.800 173.841 174.700 -0.098 0.000 0.998 20 T CA -0.521 61.505 62.100 -0.124 0.000 0.967 20 T CB 0.458 69.280 68.868 -0.076 0.000 0.954 20 T HN 0.291 nan 8.240 nan 0.000 0.441 21 L N 3.287 124.424 121.223 -0.144 0.000 2.309 21 L HA 0.701 5.035 4.340 -0.009 0.000 0.282 21 L C 0.673 177.606 176.870 0.105 0.000 1.036 21 L CA -0.319 54.495 54.840 -0.042 0.000 0.806 21 L CB 1.752 43.743 42.059 -0.113 0.000 1.220 21 L HN 0.958 nan 8.230 nan 0.000 0.429 22 S N 0.759 116.579 115.700 0.200 0.000 2.501 22 S HA 0.714 5.178 4.470 -0.009 0.000 0.301 22 S C -0.657 174.144 174.600 0.335 0.000 1.096 22 S CA -0.823 57.537 58.200 0.266 0.000 1.063 22 S CB 1.652 64.942 63.200 0.151 0.000 1.042 22 S HN 0.702 nan 8.310 nan 0.000 0.494 23 c N 3.941 122.761 118.600 0.367 0.000 2.397 23 c HA 0.701 5.266 4.570 -0.009 0.000 0.325 23 c C -0.523 173.703 174.090 0.225 0.000 1.201 23 c CA -0.402 56.052 56.329 0.209 0.000 1.377 23 c CB 0.323 42.809 42.510 -0.041 0.000 2.038 23 c HN 1.047 nan 8.230 nan 0.000 0.457 24 R N 3.643 124.230 120.500 0.146 0.000 2.711 24 R HA 0.803 5.138 4.340 -0.009 0.000 0.284 24 R C -0.616 175.747 176.300 0.105 0.000 0.968 24 R CA -0.396 55.795 56.100 0.151 0.000 0.924 24 R CB 2.105 32.465 30.300 0.100 0.000 1.162 24 R HN 0.827 nan 8.270 nan 0.000 0.465 25 A N 0.564 123.461 122.820 0.128 0.000 2.350 25 A HA 0.299 4.613 4.320 -0.009 0.000 0.324 25 A C 0.794 178.412 177.584 0.057 0.000 1.118 25 A CA -0.644 51.437 52.037 0.072 0.000 0.783 25 A CB 1.352 20.406 19.000 0.091 0.000 1.236 25 A HN 0.834 nan 8.150 nan 0.000 0.457 26 S N 1.229 116.946 115.700 0.030 0.000 2.555 26 S HA 0.043 4.507 4.470 -0.009 0.000 0.230 26 S C 0.450 175.066 174.600 0.025 0.000 0.978 26 S CA 0.551 58.765 58.200 0.024 0.000 0.934 26 S CB -0.112 63.096 63.200 0.013 0.000 0.766 26 S HN 0.670 nan 8.310 nan 0.000 0.533 27 Q N 0.752 120.571 119.800 0.031 0.000 2.421 27 Q HA 0.424 4.759 4.340 -0.009 0.000 0.280 27 Q C -1.157 174.876 176.000 0.055 0.000 1.085 27 Q CA -0.426 55.397 55.803 0.034 0.000 0.807 27 Q CB 1.905 30.657 28.738 0.024 0.000 1.405 27 Q HN 0.220 nan 8.270 nan 0.000 0.419 28 S N 1.427 117.159 115.700 0.055 0.000 2.525 28 S HA 0.204 4.669 4.470 -0.009 0.000 0.285 28 S C 0.815 175.467 174.600 0.087 0.000 1.283 28 S CA -0.195 58.050 58.200 0.074 0.000 1.072 28 S CB -0.305 62.926 63.200 0.051 0.000 0.867 28 S HN 0.537 nan 8.310 nan 0.000 0.492 29 I N 2.839 123.492 120.570 0.138 0.000 3.833 29 I HA 0.499 4.664 4.170 -0.009 0.000 0.328 29 I C 1.093 177.294 176.117 0.140 0.000 1.554 29 I CA -0.372 60.991 61.300 0.105 0.000 1.116 29 I CB -0.504 37.508 38.000 0.021 0.000 1.182 29 I HN 0.820 nan 8.210 nan 0.000 0.459 30 G N 4.014 112.908 108.800 0.157 0.000 2.634 30 G HA2 -0.438 3.516 3.960 -0.009 0.000 0.318 30 G HA3 -0.438 3.516 3.960 -0.009 0.000 0.318 30 G C 0.574 175.618 174.900 0.241 0.000 1.207 30 G CA 0.970 46.158 45.100 0.147 0.000 0.987 30 G HN 0.761 nan 8.290 nan 0.000 0.547 31 N N 1.152 119.975 118.700 0.205 0.000 2.238 31 N HA 0.085 4.820 4.740 -0.009 0.000 0.235 31 N C 0.138 175.754 175.510 0.176 0.000 1.209 31 N CA 0.153 53.360 53.050 0.261 0.000 0.879 31 N CB -0.164 38.444 38.487 0.202 0.000 1.136 31 N HN 0.461 nan 8.380 nan 0.000 0.517 32 N N 1.529 120.269 118.700 0.068 0.000 3.243 32 N HA 0.054 4.789 4.740 -0.009 0.000 0.310 32 N C -0.903 174.272 175.510 -0.559 0.000 1.313 32 N CA 0.060 53.047 53.050 -0.105 0.000 1.204 32 N CB 0.481 38.980 38.487 0.020 0.000 1.483 32 N HN 0.325 nan 8.380 nan 0.000 0.553 33 L N 1.721 122.469 121.223 -0.792 0.000 2.410 33 L HA 0.412 4.747 4.340 -0.009 0.000 0.270 33 L C -1.100 175.172 176.870 -0.995 0.000 0.983 33 L CA -0.407 53.830 54.840 -1.005 0.000 0.822 33 L CB 1.630 42.864 42.059 -1.376 0.000 1.285 33 L HN 0.283 nan 8.230 nan 0.000 0.409 34 H N 2.849 121.633 119.070 -0.475 0.000 2.690 34 H HA 0.368 4.918 4.556 -0.010 0.000 0.368 34 H C -1.512 173.597 175.328 -0.365 0.000 1.150 34 H CA -0.388 55.452 56.048 -0.347 0.000 1.174 34 H CB 1.553 31.104 29.762 -0.351 0.000 1.684 34 H HN 0.577 nan 8.280 nan 0.000 0.538 35 W N 1.373 122.626 121.300 -0.079 0.000 2.573 35 W HA 0.444 5.102 4.660 -0.003 0.000 0.326 35 W C -0.760 175.671 176.519 -0.147 0.000 1.049 35 W CA -0.499 56.846 57.345 0.001 0.000 1.220 35 W CB 1.039 30.534 29.460 0.058 0.000 1.373 35 W HN 0.415 nan 8.180 nan 0.000 0.507 36 Y N 1.155 121.711 120.300 0.428 0.000 2.524 36 Y HA 0.376 4.920 4.550 -0.010 0.000 0.344 36 Y C -0.059 175.940 175.900 0.165 0.000 1.012 36 Y CA -1.224 57.027 58.100 0.253 0.000 1.068 36 Y CB 2.292 40.880 38.460 0.215 0.000 1.249 36 Y HN 0.280 nan 8.280 nan 0.000 0.468 37 Q N 2.859 122.737 119.800 0.131 0.000 2.330 37 Q HA 0.339 4.674 4.340 -0.009 0.000 0.269 37 Q C -1.639 174.291 176.000 -0.116 0.000 1.022 37 Q CA -0.856 54.786 55.803 -0.268 0.000 0.796 37 Q CB 1.892 30.394 28.738 -0.394 0.000 1.271 37 Q HN 0.795 nan 8.270 nan 0.000 0.450 38 Q N 4.308 124.029 119.800 -0.132 0.000 2.394 38 Q HA 0.334 4.668 4.340 -0.009 0.000 0.261 38 Q C -1.256 174.715 176.000 -0.048 0.000 1.023 38 Q CA -0.482 55.301 55.803 -0.032 0.000 0.720 38 Q CB 1.201 29.981 28.738 0.070 0.000 1.241 38 Q HN 0.496 nan 8.270 nan 0.000 0.483 39 K N 3.410 123.786 120.400 -0.040 0.000 2.126 39 K HA 0.367 4.682 4.320 -0.009 0.000 0.257 39 K C -2.401 174.203 176.600 0.007 0.000 1.007 39 K CA -1.735 54.548 56.287 -0.007 0.000 0.928 39 K CB 0.375 32.880 32.500 0.009 0.000 1.013 39 K HN 0.436 nan 8.250 nan 0.000 0.473 40 P HA -0.073 nan 4.420 nan 0.000 0.265 40 P C 0.582 177.886 177.300 0.008 0.000 1.193 40 P CA 0.859 63.968 63.100 0.016 0.000 0.765 40 P CB 0.417 32.130 31.700 0.022 0.000 0.823 41 G N 1.448 110.248 108.800 0.001 0.000 2.257 41 G HA2 -0.274 3.680 3.960 -0.009 0.000 0.267 41 G HA3 -0.274 3.680 3.960 -0.009 0.000 0.267 41 G C 0.173 175.067 174.900 -0.010 0.000 0.984 41 G CA 0.075 45.172 45.100 -0.005 0.000 0.626 41 G HN 0.603 nan 8.290 nan 0.000 0.540 42 Q N 0.008 119.801 119.800 -0.011 0.000 2.194 42 Q HA 0.739 5.073 4.340 -0.009 0.000 0.245 42 Q C 0.344 176.324 176.000 -0.032 0.000 0.993 42 Q CA -0.312 55.481 55.803 -0.016 0.000 0.930 42 Q CB 1.587 30.319 28.738 -0.010 0.000 1.238 42 Q HN 0.652 nan 8.270 nan 0.000 0.486 43 A N 1.189 123.987 122.820 -0.036 0.000 2.286 43 A HA 0.554 4.868 4.320 -0.009 0.000 0.286 43 A C -2.270 175.282 177.584 -0.054 0.000 1.097 43 A CA -1.320 50.681 52.037 -0.059 0.000 0.821 43 A CB -0.271 18.698 19.000 -0.051 0.000 1.076 43 A HN 0.394 nan 8.150 nan 0.000 0.490 44 P HA 0.272 nan 4.420 nan 0.000 0.269 44 P C -0.519 176.823 177.300 0.070 0.000 1.215 44 P CA -0.023 63.050 63.100 -0.047 0.000 0.780 44 P CB 0.412 31.971 31.700 -0.234 0.000 0.898 45 R N 2.379 122.973 120.500 0.156 0.000 2.534 45 R HA 0.461 4.796 4.340 -0.009 0.000 0.301 45 R C -1.143 175.277 176.300 0.200 0.000 0.961 45 R CA -1.032 55.156 56.100 0.146 0.000 0.871 45 R CB 0.679 30.997 30.300 0.030 0.000 1.170 45 R HN 0.310 nan 8.270 nan 0.000 0.446 46 L N 5.535 126.832 121.223 0.123 0.000 2.410 46 L HA 0.157 4.491 4.340 -0.009 0.000 0.273 46 L C -0.035 176.775 176.870 -0.100 0.000 1.144 46 L CA 0.555 55.292 54.840 -0.171 0.000 0.863 46 L CB 0.850 42.800 42.059 -0.182 0.000 1.140 46 L HN 0.853 nan 8.230 nan 0.000 0.463 47 L N 5.115 126.272 121.223 -0.109 0.000 2.435 47 L HA 0.306 4.641 4.340 -0.009 0.000 0.195 47 L C -0.094 176.784 176.870 0.014 0.000 1.072 47 L CA 0.037 54.826 54.840 -0.085 0.000 0.833 47 L CB 0.167 42.124 42.059 -0.170 0.000 1.081 47 L HN 0.413 nan 8.230 nan 0.000 0.485 48 I N -0.046 120.577 120.570 0.089 0.000 2.533 48 I HA 0.265 4.430 4.170 -0.009 0.000 0.290 48 I C -1.070 175.175 176.117 0.213 0.000 1.056 48 I CA -0.639 60.748 61.300 0.145 0.000 1.057 48 I CB 1.733 39.850 38.000 0.196 0.000 1.240 48 I HN 0.030 nan 8.210 nan 0.000 0.423 49 Y N 3.488 123.849 120.300 0.102 0.000 2.524 49 Y HA 0.622 5.166 4.550 -0.010 0.000 0.344 49 Y C -0.668 175.367 175.900 0.225 0.000 1.012 49 Y CA -1.520 56.672 58.100 0.152 0.000 1.068 49 Y CB 0.711 39.112 38.460 -0.099 0.000 1.249 49 Y HN 0.459 nan 8.280 nan 0.000 0.468 50 Y N 1.900 122.434 120.300 0.391 0.000 3.078 50 Y HA -0.192 4.352 4.550 -0.009 0.000 0.202 50 Y C 1.347 177.265 175.900 0.030 0.000 1.322 50 Y CA 1.071 59.229 58.100 0.097 0.000 1.118 50 Y CB -1.778 36.788 38.460 0.176 0.000 1.343 50 Y HN 1.304 nan 8.280 nan 0.000 0.499 51 A N -1.252 121.637 122.820 0.115 0.000 2.621 51 A HA -0.412 3.903 4.320 -0.009 0.000 0.235 51 A C 1.793 179.522 177.584 0.243 0.000 0.477 51 A CA 3.254 55.440 52.037 0.248 0.000 1.115 51 A CB -1.989 17.243 19.000 0.386 0.000 1.400 51 A HN 1.784 nan 8.150 nan 0.000 0.691 52 S N -1.756 114.022 115.700 0.130 0.000 2.817 52 S HA 0.362 4.827 4.470 -0.009 0.000 0.262 52 S C 0.108 174.683 174.600 -0.041 0.000 1.051 52 S CA 0.515 58.753 58.200 0.062 0.000 1.185 52 S CB 0.067 63.305 63.200 0.062 0.000 1.152 52 S HN 0.693 nan 8.310 nan 0.000 0.653 53 Q N 3.240 122.940 119.800 -0.165 0.000 2.296 53 Q HA 0.373 4.708 4.340 -0.009 0.000 0.263 53 Q C -0.145 175.623 176.000 -0.386 0.000 1.026 53 Q CA -0.205 55.369 55.803 -0.382 0.000 0.912 53 Q CB 0.923 29.191 28.738 -0.783 0.000 1.198 53 Q HN 0.634 nan 8.270 nan 0.000 0.407 54 S N 2.734 118.336 115.700 -0.164 0.000 2.601 54 S HA 0.506 4.971 4.470 -0.009 0.000 0.271 54 S C 0.068 174.695 174.600 0.044 0.000 1.305 54 S CA -0.703 57.474 58.200 -0.040 0.000 1.022 54 S CB 0.980 64.185 63.200 0.008 0.000 0.940 54 S HN 0.488 nan 8.310 nan 0.000 0.525 55 I N 2.113 122.747 120.570 0.106 0.000 2.404 55 I HA 0.240 4.405 4.170 -0.009 0.000 0.293 55 I C 0.347 176.523 176.117 0.098 0.000 0.992 55 I CA -0.649 60.746 61.300 0.158 0.000 1.149 55 I CB 2.049 40.147 38.000 0.163 0.000 1.315 55 I HN 0.868 nan 8.210 nan 0.000 0.446 56 S N 3.910 119.665 115.700 0.091 0.000 2.537 56 S HA 0.410 4.875 4.470 -0.009 0.000 0.286 56 S C 0.975 175.608 174.600 0.055 0.000 1.299 56 S CA 0.217 58.456 58.200 0.065 0.000 1.067 56 S CB 1.019 64.254 63.200 0.058 0.000 0.864 56 S HN 1.179 nan 8.310 nan 0.000 0.494 57 G N 1.828 110.659 108.800 0.052 0.000 2.179 57 G HA2 -0.157 3.798 3.960 -0.009 0.000 0.220 57 G HA3 -0.157 3.798 3.960 -0.009 0.000 0.220 57 G C -0.161 174.771 174.900 0.052 0.000 0.990 57 G CA -0.120 45.008 45.100 0.046 0.000 0.646 57 G HN 0.663 nan 8.290 nan 0.000 0.517 58 I N 1.297 121.907 120.570 0.066 0.000 2.441 58 I HA 0.400 4.564 4.170 -0.009 0.000 0.295 58 I C -1.934 174.277 176.117 0.156 0.000 0.994 58 I CA -2.988 58.363 61.300 0.086 0.000 1.144 58 I CB 0.949 38.980 38.000 0.052 0.000 1.314 58 I HN -0.170 nan 8.210 nan 0.000 0.445 59 P HA 0.078 nan 4.420 nan 0.000 0.264 59 P C 0.643 178.056 177.300 0.188 0.000 1.183 59 P CA -0.033 63.201 63.100 0.223 0.000 0.763 59 P CB 0.705 32.572 31.700 0.279 0.000 0.807 60 A N 4.417 127.278 122.820 0.069 0.000 2.125 60 A HA -0.208 4.106 4.320 -0.009 0.000 0.219 60 A C 1.844 179.408 177.584 -0.033 0.000 1.156 60 A CA 1.247 53.301 52.037 0.028 0.000 0.671 60 A CB -0.753 18.248 19.000 0.003 0.000 0.794 60 A HN 0.691 nan 8.150 nan 0.000 0.459 61 R N -1.885 118.536 120.500 -0.131 0.000 2.328 61 R HA 0.065 4.399 4.340 -0.009 0.000 0.207 61 R C -0.702 175.354 176.300 -0.407 0.000 1.056 61 R CA 0.271 56.194 56.100 -0.295 0.000 1.016 61 R CB -0.427 29.623 30.300 -0.416 0.000 0.872 61 R HN 0.342 nan 8.270 nan 0.000 0.471 62 F N 1.845 121.747 119.950 -0.078 0.000 2.410 62 F HA 0.362 4.883 4.527 -0.009 0.000 0.349 62 F C 0.243 175.982 175.800 -0.102 0.000 1.117 62 F CA -0.476 57.461 58.000 -0.106 0.000 1.104 62 F CB 1.837 40.798 39.000 -0.066 0.000 1.122 62 F HN 0.064 nan 8.300 nan 0.000 0.483 63 S N 1.519 117.234 115.700 0.025 0.000 2.535 63 S HA 0.843 5.308 4.470 -0.009 0.000 0.272 63 S C -0.840 173.714 174.600 -0.075 0.000 1.149 63 S CA -0.773 57.417 58.200 -0.016 0.000 0.888 63 S CB 1.370 64.554 63.200 -0.026 0.000 1.110 63 S HN 0.940 nan 8.310 nan 0.000 0.463 64 G N 0.763 109.547 108.800 -0.026 0.000 2.511 64 G HA2 0.848 4.802 3.960 -0.009 0.000 0.318 64 G HA3 0.848 4.802 3.960 -0.009 0.000 0.318 64 G C -0.623 174.336 174.900 0.098 0.000 1.210 64 G CA -0.469 44.641 45.100 0.017 0.000 0.969 64 G HN 1.791 nan 8.290 nan 0.000 0.484 65 S N -1.693 114.104 115.700 0.161 0.000 2.643 65 S HA 0.934 5.398 4.470 -0.009 0.000 0.270 65 S C -0.133 174.555 174.600 0.146 0.000 1.166 65 S CA 0.017 58.292 58.200 0.126 0.000 0.815 65 S CB 1.514 64.741 63.200 0.044 0.000 1.139 65 S HN 2.656 nan 8.310 nan 0.000 0.472 66 G N -0.093 108.716 108.800 0.014 0.000 2.423 66 G HA2 0.469 4.423 3.960 -0.009 0.000 0.684 66 G HA3 0.469 4.423 3.960 -0.009 0.000 0.684 66 G C -0.559 174.115 174.900 -0.377 0.000 1.309 66 G CA 0.221 45.184 45.100 -0.228 0.000 0.950 66 G HN 2.436 nan 8.290 nan 0.000 0.587 67 S N -1.475 113.786 115.700 -0.731 0.000 2.636 67 S HA 0.952 5.416 4.470 -0.009 0.000 0.266 67 S C 1.160 175.463 174.600 -0.494 0.000 1.147 67 S CA 0.714 58.625 58.200 -0.482 0.000 0.815 67 S CB 1.174 64.299 63.200 -0.125 0.000 1.119 67 S HN 3.126 nan 8.310 nan 0.000 0.470 68 G N 1.380 110.112 108.800 -0.114 0.000 2.889 68 G HA2 -0.333 3.622 3.960 -0.009 0.000 0.308 68 G HA3 -0.333 3.622 3.960 -0.009 0.000 0.308 68 G C 0.868 175.809 174.900 0.069 0.000 1.248 68 G CA 1.653 46.737 45.100 -0.026 0.000 0.982 68 G HN 2.309 nan 8.290 nan 0.000 0.571 69 T N -2.262 112.272 114.554 -0.033 0.000 3.016 69 T HA 0.504 4.849 4.350 -0.009 0.000 0.271 69 T C 0.275 175.005 174.700 0.051 0.000 0.968 69 T CA 0.910 63.077 62.100 0.113 0.000 0.891 69 T CB 0.975 69.880 68.868 0.063 0.000 1.149 69 T HN 0.456 nan 8.240 nan 0.000 0.524 70 E N 1.215 121.243 120.200 -0.287 0.000 2.129 70 E HA 0.596 4.940 4.350 -0.009 0.000 0.268 70 E C -1.558 174.710 176.600 -0.553 0.000 0.900 70 E CA -0.480 55.783 56.400 -0.229 0.000 0.755 70 E CB 1.389 31.000 29.700 -0.149 0.000 1.117 70 E HN 0.363 nan 8.360 nan 0.000 0.410 71 F N 0.189 120.199 119.950 0.100 0.000 2.588 71 F HA 0.492 5.013 4.527 -0.010 0.000 0.314 71 F C 0.356 176.332 175.800 0.293 0.000 1.069 71 F CA -0.641 57.471 58.000 0.187 0.000 0.931 71 F CB 2.243 41.351 39.000 0.180 0.000 1.260 71 F HN -0.011 nan 8.300 nan 0.000 0.465 72 T N 2.732 117.568 114.554 0.470 0.000 2.952 72 T HA 0.522 4.866 4.350 -0.009 0.000 0.305 72 T C -1.834 172.878 174.700 0.020 0.000 1.064 72 T CA -0.460 61.793 62.100 0.255 0.000 1.008 72 T CB 1.875 70.795 68.868 0.087 0.000 1.078 72 T HN 0.457 nan 8.240 nan 0.000 0.459 73 L N 3.140 124.126 121.223 -0.395 0.000 2.298 73 L HA 0.676 5.011 4.340 -0.009 0.000 0.284 73 L C -0.445 176.166 176.870 -0.432 0.000 1.013 73 L CA 0.136 54.505 54.840 -0.785 0.000 0.824 73 L CB 1.232 42.224 42.059 -1.778 0.000 1.221 73 L HN 0.643 nan 8.230 nan 0.000 0.418 74 T N 6.581 120.963 114.554 -0.287 0.000 2.794 74 T HA 0.604 4.949 4.350 -0.009 0.000 0.280 74 T C -0.091 174.462 174.700 -0.244 0.000 0.987 74 T CA -0.085 61.883 62.100 -0.221 0.000 0.993 74 T CB 0.856 69.635 68.868 -0.149 0.000 0.939 74 T HN 0.436 nan 8.240 nan 0.000 0.449 75 I N 2.846 123.245 120.570 -0.284 0.000 2.405 75 I HA 0.213 4.377 4.170 -0.009 0.000 0.280 75 I C 1.222 177.145 176.117 -0.323 0.000 1.027 75 I CA -0.522 60.539 61.300 -0.399 0.000 1.161 75 I CB 1.516 39.244 38.000 -0.453 0.000 1.300 75 I HN 0.614 nan 8.210 nan 0.000 0.463 76 S N 3.230 118.748 115.700 -0.303 0.000 2.482 76 S HA -0.135 4.329 4.470 -0.009 0.000 0.226 76 S C 0.899 175.377 174.600 -0.203 0.000 1.048 76 S CA 1.303 59.373 58.200 -0.216 0.000 1.158 76 S CB -0.060 63.028 63.200 -0.188 0.000 1.130 76 S HN 0.663 nan 8.310 nan 0.000 0.413 77 S N 1.761 117.329 115.700 -0.220 0.000 2.512 77 S HA 0.391 4.855 4.470 -0.009 0.000 0.291 77 S C -0.316 174.150 174.600 -0.224 0.000 1.151 77 S CA -0.334 57.760 58.200 -0.178 0.000 1.120 77 S CB 0.227 63.349 63.200 -0.131 0.000 1.029 77 S HN 0.352 nan 8.310 nan 0.000 0.485 78 L N 4.053 125.135 121.223 -0.234 0.000 2.601 78 L HA 0.010 4.344 4.340 -0.009 0.000 0.277 78 L C 0.252 176.963 176.870 -0.265 0.000 1.219 78 L CA 0.664 55.317 54.840 -0.312 0.000 0.915 78 L CB 0.281 42.163 42.059 -0.295 0.000 1.160 78 L HN 0.612 nan 8.230 nan 0.000 0.494 79 Q N 1.583 121.199 119.800 -0.308 0.000 2.418 79 Q HA 0.225 4.559 4.340 -0.009 0.000 0.276 79 Q C 1.096 177.004 176.000 -0.153 0.000 1.081 79 Q CA -0.108 55.605 55.803 -0.149 0.000 0.864 79 Q CB 1.896 30.588 28.738 -0.077 0.000 1.384 79 Q HN 0.807 nan 8.270 nan 0.000 0.467 80 S N 0.183 115.966 115.700 0.139 0.000 2.383 80 S HA -0.193 4.272 4.470 -0.009 0.000 0.229 80 S C 1.313 176.105 174.600 0.321 0.000 1.030 80 S CA 1.676 60.109 58.200 0.389 0.000 1.002 80 S CB -0.206 63.142 63.200 0.247 0.000 0.829 80 S HN 0.747 nan 8.310 nan 0.000 0.467 81 E N 1.301 121.586 120.200 0.142 0.000 2.502 81 E HA -0.024 4.320 4.350 -0.009 0.000 0.194 81 E C 0.186 176.861 176.600 0.125 0.000 1.062 81 E CA 0.532 57.013 56.400 0.135 0.000 0.867 81 E CB -0.383 29.380 29.700 0.106 0.000 0.888 81 E HN 0.493 nan 8.360 nan 0.000 0.510 82 D N 0.354 120.761 120.400 0.011 0.000 2.350 82 D HA 0.056 4.691 4.640 -0.009 0.000 0.213 82 D C -0.373 175.961 176.300 0.056 0.000 1.031 82 D CA 0.064 54.107 54.000 0.071 0.000 0.861 82 D CB -0.188 40.546 40.800 -0.110 0.000 0.926 82 D HN 0.101 nan 8.370 nan 0.000 0.520 83 F N 1.376 121.439 119.950 0.189 0.000 2.466 83 F HA 0.445 4.966 4.527 -0.010 0.000 0.363 83 F C 0.927 176.811 175.800 0.139 0.000 1.109 83 F CA -0.300 57.799 58.000 0.164 0.000 1.161 83 F CB 0.392 39.449 39.000 0.095 0.000 1.117 83 F HN -0.153 nan 8.300 nan 0.000 0.539 84 A N 1.761 124.776 122.820 0.325 0.000 2.428 84 A HA 0.699 5.013 4.320 -0.009 0.000 0.304 84 A C -1.691 175.944 177.584 0.084 0.000 1.085 84 A CA -0.836 51.270 52.037 0.115 0.000 0.605 84 A CB 0.340 19.303 19.000 -0.061 0.000 1.393 84 A HN 0.202 nan 8.150 nan 0.000 0.541 85 V N 0.487 120.356 119.914 -0.075 0.000 2.481 85 V HA 0.559 4.674 4.120 -0.009 0.000 0.286 85 V C -1.185 174.734 176.094 -0.292 0.000 1.042 85 V CA -0.102 62.142 62.300 -0.094 0.000 0.928 85 V CB 0.850 32.603 31.823 -0.117 0.000 0.986 85 V HN 0.640 nan 8.190 nan 0.000 0.462 86 Y N 3.380 123.603 120.300 -0.129 0.000 2.376 86 Y HA 0.677 5.221 4.550 -0.011 0.000 0.340 86 Y C -0.576 175.293 175.900 -0.051 0.000 0.965 86 Y CA -0.836 57.290 58.100 0.043 0.000 1.078 86 Y CB 1.658 40.209 38.460 0.153 0.000 1.193 86 Y HN 0.524 nan 8.280 nan 0.000 0.452 87 Y N 1.420 121.968 120.300 0.413 0.000 2.446 87 Y HA 0.585 5.127 4.550 -0.012 0.000 0.345 87 Y C -0.016 176.070 175.900 0.310 0.000 0.984 87 Y CA -1.430 56.867 58.100 0.329 0.000 1.058 87 Y CB 1.492 40.080 38.460 0.212 0.000 1.220 87 Y HN 0.733 nan 8.280 nan 0.000 0.455 88 c N 1.675 120.366 118.600 0.153 0.000 2.391 88 c HA 0.808 5.372 4.570 -0.009 0.000 0.339 88 c C -0.645 173.395 174.090 -0.084 0.000 1.205 88 c CA -0.663 55.440 56.329 -0.378 0.000 1.937 88 c CB 1.318 43.191 42.510 -1.061 0.000 2.341 88 c HN 0.869 nan 8.230 nan 0.000 0.516 89 Q N 1.695 121.355 119.800 -0.234 0.000 2.315 89 Q HA 0.464 4.799 4.340 -0.009 0.000 0.273 89 Q C -1.491 174.240 176.000 -0.448 0.000 1.053 89 Q CA -0.038 55.559 55.803 -0.344 0.000 0.817 89 Q CB 2.369 30.880 28.738 -0.379 0.000 1.326 89 Q HN 0.984 nan 8.270 nan 0.000 0.423 90 Q N 0.716 120.254 119.800 -0.437 0.000 2.245 90 Q HA 0.508 4.842 4.340 -0.009 0.000 0.256 90 Q C -0.341 175.443 176.000 -0.360 0.000 0.942 90 Q CA -0.326 55.236 55.803 -0.401 0.000 0.896 90 Q CB 1.813 30.377 28.738 -0.290 0.000 1.272 90 Q HN 0.531 nan 8.270 nan 0.000 0.442 91 S N 0.787 116.287 115.700 -0.333 0.000 2.730 91 S HA 0.135 4.600 4.470 -0.009 0.000 0.244 91 S C 0.607 175.229 174.600 0.037 0.000 1.022 91 S CA -0.050 57.920 58.200 -0.382 0.000 1.014 91 S CB -0.203 62.734 63.200 -0.438 0.000 0.963 91 S HN 0.696 nan 8.310 nan 0.000 0.540 92 N N 1.977 120.697 118.700 0.033 0.000 2.216 92 N HA 0.060 4.794 4.740 -0.009 0.000 0.183 92 N C -0.149 175.457 175.510 0.161 0.000 1.017 92 N CA 0.978 54.086 53.050 0.096 0.000 0.861 92 N CB 0.221 38.735 38.487 0.045 0.000 0.986 92 N HN 0.373 nan 8.380 nan 0.000 0.428 93 S N -1.434 114.377 115.700 0.185 0.000 2.569 93 S HA 0.253 4.717 4.470 -0.009 0.000 0.280 93 S C -1.825 172.925 174.600 0.249 0.000 1.111 93 S CA -0.823 57.492 58.200 0.191 0.000 0.887 93 S CB 1.419 64.674 63.200 0.091 0.000 1.095 93 S HN 0.245 nan 8.310 nan 0.000 0.476 94 W N 5.052 126.363 121.300 0.019 0.000 2.417 94 W HA 0.432 5.098 4.660 0.011 0.000 0.317 94 W C -2.463 174.021 176.519 -0.058 0.000 1.121 94 W CA -1.851 55.435 57.345 -0.098 0.000 1.208 94 W CB 0.762 30.110 29.460 -0.187 0.000 1.253 94 W HN 0.489 nan 8.180 nan 0.000 0.533 95 P HA 0.114 nan 4.420 nan 0.000 0.275 95 P C -1.087 175.769 177.300 -0.739 0.000 1.228 95 P CA 0.049 62.132 63.100 -1.695 0.000 0.786 95 P CB 0.926 31.829 31.700 -1.327 0.000 0.927 96 Y N 0.811 120.647 120.300 -0.773 0.000 2.497 96 Y HA 0.299 4.841 4.550 -0.012 0.000 0.334 96 Y C 1.509 177.143 175.900 -0.443 0.000 1.199 96 Y CA -0.237 57.638 58.100 -0.375 0.000 1.425 96 Y CB 0.100 38.439 38.460 -0.201 0.000 1.291 96 Y HN 0.382 nan 8.280 nan 0.000 0.562 97 T N 0.039 114.441 114.554 -0.252 0.000 2.909 97 T HA 0.749 5.093 4.350 -0.009 0.000 0.299 97 T C -1.047 173.439 174.700 -0.357 0.000 1.073 97 T CA -0.884 61.067 62.100 -0.248 0.000 0.999 97 T CB 1.293 70.075 68.868 -0.143 0.000 1.098 97 T HN 0.176 nan 8.240 nan 0.000 0.477 98 F N 0.533 120.454 119.950 -0.049 0.000 2.470 98 F HA 0.716 5.235 4.527 -0.014 0.000 0.329 98 F C 1.279 177.092 175.800 0.022 0.000 1.072 98 F CA -0.416 57.574 58.000 -0.017 0.000 0.989 98 F CB 1.595 40.573 39.000 -0.037 0.000 1.193 98 F HN 1.017 nan 8.300 nan 0.000 0.481 99 G N 0.099 109.060 108.800 0.270 0.000 2.621 99 G HA2 0.370 4.325 3.960 -0.009 0.000 0.271 99 G HA3 0.370 4.325 3.960 -0.009 0.000 0.271 99 G C 1.004 176.058 174.900 0.256 0.000 1.236 99 G CA -0.246 44.961 45.100 0.178 0.000 0.958 99 G HN 0.918 nan 8.290 nan 0.000 0.512 100 G N -1.462 107.437 108.800 0.166 0.000 2.559 100 G HA2 0.449 4.403 3.960 -0.009 0.000 0.216 100 G HA3 0.449 4.403 3.960 -0.009 0.000 0.216 100 G C 0.993 175.974 174.900 0.136 0.000 1.126 100 G CA 1.027 46.222 45.100 0.158 0.000 0.778 100 G HN 2.000 nan 8.290 nan 0.000 0.543 101 G N -2.178 106.641 108.800 0.032 0.000 2.650 101 G HA2 0.182 4.136 3.960 -0.009 0.000 0.686 101 G HA3 0.182 4.136 3.960 -0.009 0.000 0.686 101 G C -0.629 174.182 174.900 -0.149 0.000 1.205 101 G CA -0.344 44.536 45.100 -0.367 0.000 0.781 101 G HN 0.616 nan 8.290 nan 0.000 0.648 102 T N 1.583 116.062 114.554 -0.124 0.000 2.930 102 T HA 0.434 4.778 4.350 -0.009 0.000 0.313 102 T C 0.219 174.964 174.700 0.075 0.000 1.019 102 T CA -0.573 61.545 62.100 0.030 0.000 1.004 102 T CB 1.243 70.180 68.868 0.115 0.000 0.987 102 T HN 0.720 nan 8.240 nan 0.000 0.456 103 K N 3.902 124.334 120.400 0.054 0.000 2.338 103 K HA 0.356 4.670 4.320 -0.009 0.000 0.290 103 K C -0.520 176.168 176.600 0.146 0.000 1.069 103 K CA -0.337 56.007 56.287 0.096 0.000 0.941 103 K CB 0.290 32.825 32.500 0.059 0.000 1.023 103 K HN 0.304 nan 8.250 nan 0.000 0.477 104 V N 6.481 126.538 119.914 0.238 0.000 2.368 104 V HA 0.108 4.223 4.120 -0.009 0.000 0.266 104 V C 0.073 176.384 176.094 0.362 0.000 1.045 104 V CA -0.302 62.145 62.300 0.244 0.000 0.899 104 V CB 0.542 32.492 31.823 0.212 0.000 1.006 104 V HN 0.874 nan 8.190 nan 0.000 0.470 105 E N 5.368 125.737 120.200 0.283 0.000 2.320 105 E HA 0.550 4.894 4.350 -0.009 0.000 0.264 105 E C -0.610 176.069 176.600 0.132 0.000 0.923 105 E CA -1.051 55.470 56.400 0.201 0.000 0.796 105 E CB 2.470 32.201 29.700 0.052 0.000 1.262 105 E HN 0.399 nan 8.360 nan 0.000 0.428 106 I N 1.609 121.979 120.570 -0.333 0.000 2.588 106 I HA 0.147 4.311 4.170 -0.009 0.000 0.283 106 I C -0.262 175.793 176.117 -0.103 0.000 1.119 106 I CA 0.398 61.489 61.300 -0.348 0.000 1.419 106 I CB 0.660 38.188 38.000 -0.787 0.000 1.394 106 I HN 0.735 nan 8.210 nan 0.000 0.562 107 K N 0.000 120.397 120.400 -0.005 0.000 2.780 107 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 107 K CA 0.000 56.288 56.287 0.001 0.000 0.838 107 K CB 0.000 32.517 32.500 0.028 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543