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 1v8h_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFRTIARLNP AKPKAGEEFR LQVVAQHPNE PGTRRDAEGK LIPAKYINLV DATA SEQUENCE EVYFEGEKVA EARPGPSTSA NPLYAFKFKA EKAGTFTIKL KDTDGDTGEA DATA SEQUENCE SVKLEL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.359 177.300 0.098 0.000 1.155 2 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 2 P CB 0.000 31.651 31.700 -0.081 0.000 0.726 3 F N -1.335 118.660 119.950 0.075 0.000 2.532 3 F HA 0.746 5.275 4.527 0.002 0.000 0.321 3 F C 0.510 176.363 175.800 0.088 0.000 1.089 3 F CA -1.271 56.779 58.000 0.082 0.000 0.926 3 F CB 1.543 40.625 39.000 0.136 0.000 1.168 3 F HN 0.193 nan 8.300 nan 0.000 0.459 4 R N 1.562 122.216 120.500 0.258 0.000 2.570 4 R HA 0.409 4.750 4.340 0.003 0.000 0.277 4 R C -0.686 175.746 176.300 0.220 0.000 1.039 4 R CA 0.678 56.875 56.100 0.161 0.000 1.065 4 R CB 0.409 30.788 30.300 0.131 0.000 0.964 4 R HN 1.038 nan 8.270 nan 0.000 0.428 5 T N 1.943 116.578 114.554 0.135 0.000 2.933 5 T HA 0.577 4.929 4.350 0.003 0.000 0.305 5 T C -0.338 174.431 174.700 0.115 0.000 1.092 5 T CA -0.873 61.323 62.100 0.159 0.000 1.008 5 T CB 1.140 70.090 68.868 0.138 0.000 1.102 5 T HN 0.443 nan 8.240 nan 0.000 0.469 6 I N 1.701 122.345 120.570 0.124 0.000 2.619 6 I HA 0.691 4.863 4.170 0.003 0.000 0.292 6 I C -0.202 175.982 176.117 0.113 0.000 1.100 6 I CA -1.293 60.067 61.300 0.100 0.000 1.043 6 I CB 2.162 40.211 38.000 0.081 0.000 1.239 6 I HN 1.014 nan 8.210 nan 0.000 0.420 7 A N 6.471 129.355 122.820 0.106 0.000 2.337 7 A HA 0.961 5.283 4.320 0.003 0.000 0.329 7 A C -0.611 177.028 177.584 0.091 0.000 1.146 7 A CA -0.588 51.516 52.037 0.112 0.000 0.800 7 A CB 1.283 20.357 19.000 0.122 0.000 1.220 7 A HN 0.855 nan 8.150 nan 0.000 0.472 8 R N 1.306 121.857 120.500 0.085 0.000 2.774 8 R HA 0.810 5.151 4.340 0.003 0.000 0.272 8 R C -2.005 174.344 176.300 0.081 0.000 1.000 8 R CA -0.827 55.317 56.100 0.075 0.000 0.906 8 R CB 1.142 31.480 30.300 0.065 0.000 1.227 8 R HN 0.492 nan 8.270 nan 0.000 0.468 9 L N 1.152 122.422 121.223 0.080 0.000 2.346 9 L HA 0.540 4.882 4.340 0.003 0.000 0.274 9 L C -0.958 175.975 176.870 0.105 0.000 1.007 9 L CA -1.083 53.824 54.840 0.112 0.000 0.818 9 L CB 2.139 44.229 42.059 0.052 0.000 1.284 9 L HN 0.758 nan 8.230 nan 0.000 0.424 10 N N 2.814 121.608 118.700 0.158 0.000 2.533 10 N HA 0.427 5.169 4.740 0.003 0.000 0.289 10 N C -2.799 172.814 175.510 0.172 0.000 1.103 10 N CA -1.271 51.852 53.050 0.122 0.000 0.877 10 N CB 2.415 40.955 38.487 0.089 0.000 1.419 10 N HN 0.166 nan 8.380 nan 0.000 0.517 11 P HA 0.134 nan 4.420 nan 0.000 0.272 11 P C 0.159 177.483 177.300 0.039 0.000 1.240 11 P CA -0.239 62.906 63.100 0.074 0.000 0.791 11 P CB 0.924 32.658 31.700 0.057 0.000 0.978 12 A N 2.289 125.122 122.820 0.022 0.000 1.969 12 A HA -0.114 4.207 4.320 0.003 0.000 0.218 12 A C 0.955 178.520 177.584 -0.031 0.000 1.169 12 A CA 1.432 53.472 52.037 0.005 0.000 0.635 12 A CB -0.564 18.445 19.000 0.014 0.000 0.810 12 A HN 0.550 nan 8.150 nan 0.000 0.445 13 K N 0.450 120.832 120.400 -0.030 0.000 2.624 13 K HA 0.331 4.653 4.320 0.003 0.000 0.200 13 K C -3.011 173.560 176.600 -0.048 0.000 1.036 13 K CA -1.857 54.401 56.287 -0.048 0.000 1.029 13 K CB 1.473 33.961 32.500 -0.021 0.000 1.317 13 K HN 0.124 nan 8.250 nan 0.000 0.555 14 P HA 0.043 nan 4.420 nan 0.000 0.272 14 P C -0.451 176.840 177.300 -0.015 0.000 1.223 14 P CA -0.289 62.784 63.100 -0.045 0.000 0.784 14 P CB 0.662 32.304 31.700 -0.098 0.000 0.923 15 K N 1.005 121.423 120.400 0.030 0.000 2.118 15 K HA 0.493 4.815 4.320 0.003 0.000 0.264 15 K C 0.118 176.749 176.600 0.051 0.000 1.000 15 K CA -0.639 55.668 56.287 0.032 0.000 0.929 15 K CB 0.797 33.318 32.500 0.036 0.000 1.021 15 K HN 0.520 nan 8.250 nan 0.000 0.463 16 A N 0.442 123.287 122.820 0.042 0.000 2.567 16 A HA 0.347 4.668 4.320 0.003 0.000 0.240 16 A C 1.255 178.878 177.584 0.064 0.000 1.053 16 A CA 1.142 53.210 52.037 0.053 0.000 0.755 16 A CB -0.830 18.193 19.000 0.039 0.000 0.978 16 A HN 0.907 nan 8.150 nan 0.000 0.507 17 G N 1.059 109.907 108.800 0.081 0.000 2.184 17 G HA2 -0.265 3.697 3.960 0.003 0.000 0.264 17 G HA3 -0.265 3.697 3.960 0.003 0.000 0.264 17 G C 0.207 175.163 174.900 0.092 0.000 0.975 17 G CA 0.699 45.846 45.100 0.078 0.000 0.642 17 G HN 1.191 nan 8.290 nan 0.000 0.536 18 E N 0.875 121.148 120.200 0.120 0.000 2.266 18 E HA 0.477 4.829 4.350 0.003 0.000 0.277 18 E C 0.179 176.906 176.600 0.212 0.000 1.018 18 E CA -0.617 55.865 56.400 0.136 0.000 0.840 18 E CB 0.535 30.309 29.700 0.123 0.000 1.082 18 E HN 0.474 nan 8.360 nan 0.000 0.395 19 E N 2.894 123.183 120.200 0.149 0.000 2.343 19 E HA 0.291 4.643 4.350 0.003 0.000 0.269 19 E C -0.634 176.093 176.600 0.212 0.000 1.047 19 E CA -0.208 56.257 56.400 0.109 0.000 0.874 19 E CB 0.723 30.431 29.700 0.014 0.000 1.033 19 E HN 0.344 nan 8.360 nan 0.000 0.409 20 F N -0.872 119.130 119.950 0.086 0.000 2.685 20 F HA 0.594 5.122 4.527 0.001 0.000 0.315 20 F C -0.949 174.909 175.800 0.097 0.000 1.126 20 F CA -1.430 56.621 58.000 0.085 0.000 0.950 20 F CB 1.324 40.383 39.000 0.099 0.000 1.360 20 F HN 0.186 nan 8.300 nan 0.000 0.469 21 R N 2.058 122.704 120.500 0.244 0.000 2.494 21 R HA 0.709 5.050 4.340 0.003 0.000 0.305 21 R C -1.995 174.453 176.300 0.247 0.000 0.959 21 R CA -0.963 55.209 56.100 0.119 0.000 0.864 21 R CB 1.850 32.183 30.300 0.055 0.000 1.159 21 R HN 0.907 nan 8.270 nan 0.000 0.446 22 L N 3.501 124.851 121.223 0.213 0.000 2.282 22 L HA 0.391 4.733 4.340 0.003 0.000 0.288 22 L C -1.109 175.870 176.870 0.182 0.000 1.033 22 L CA 0.182 55.131 54.840 0.182 0.000 0.807 22 L CB 1.670 43.793 42.059 0.107 0.000 1.209 22 L HN 0.646 nan 8.230 nan 0.000 0.423 23 Q N 3.949 123.831 119.800 0.136 0.000 2.337 23 Q HA 0.681 5.022 4.340 0.003 0.000 0.266 23 Q C -1.492 174.602 176.000 0.157 0.000 1.023 23 Q CA -0.936 54.938 55.803 0.118 0.000 0.829 23 Q CB 2.919 31.694 28.738 0.062 0.000 1.306 23 Q HN 0.539 nan 8.270 nan 0.000 0.449 24 V N 2.667 122.707 119.914 0.210 0.000 2.444 24 V HA 0.463 4.584 4.120 0.003 0.000 0.294 24 V C -0.557 175.659 176.094 0.203 0.000 1.022 24 V CA -0.704 61.749 62.300 0.255 0.000 0.850 24 V CB 1.821 33.885 31.823 0.402 0.000 0.992 24 V HN 0.506 nan 8.190 nan 0.000 0.426 25 V N 3.571 123.576 119.914 0.151 0.000 2.555 25 V HA 0.926 5.048 4.120 0.003 0.000 0.302 25 V C 0.178 176.368 176.094 0.160 0.000 1.038 25 V CA -0.419 61.936 62.300 0.092 0.000 0.887 25 V CB 1.925 33.779 31.823 0.051 0.000 0.991 25 V HN 1.019 nan 8.190 nan 0.000 0.434 26 A N 3.267 126.184 122.820 0.160 0.000 2.401 26 A HA 0.733 5.055 4.320 0.003 0.000 0.310 26 A C -0.719 176.980 177.584 0.191 0.000 1.075 26 A CA -0.668 51.527 52.037 0.263 0.000 0.746 26 A CB 1.700 20.940 19.000 0.399 0.000 1.277 26 A HN 0.773 nan 8.150 nan 0.000 0.425 27 Q N 1.871 121.810 119.800 0.231 0.000 2.349 27 Q HA 0.405 4.747 4.340 0.003 0.000 0.254 27 Q C -1.361 174.721 176.000 0.136 0.000 0.980 27 Q CA -0.136 55.755 55.803 0.147 0.000 0.924 27 Q CB 0.292 29.107 28.738 0.129 0.000 1.209 27 Q HN 0.810 nan 8.270 nan 0.000 0.445 28 H N 4.981 124.022 119.070 -0.049 0.000 3.123 28 H HA 0.167 4.724 4.556 0.003 0.000 0.346 28 H C -2.504 172.772 175.328 -0.087 0.000 1.138 28 H CA -1.425 54.532 56.048 -0.152 0.000 1.273 28 H CB 2.358 31.920 29.762 -0.334 0.000 1.926 28 H HN 0.452 nan 8.280 nan 0.000 0.524 29 P HA -0.100 nan 4.420 nan 0.000 0.223 29 P C -0.045 177.336 177.300 0.134 0.000 1.151 29 P CA 0.531 63.636 63.100 0.007 0.000 0.787 29 P CB 0.433 32.090 31.700 -0.071 0.000 0.788 30 N N 0.711 119.628 118.700 0.362 0.000 2.705 30 N HA -0.112 4.629 4.740 0.003 0.000 0.255 30 N C -0.448 175.162 175.510 0.167 0.000 1.008 30 N CA 0.873 54.078 53.050 0.259 0.000 0.742 30 N CB -1.163 37.401 38.487 0.128 0.000 0.906 30 N HN 0.342 nan 8.380 nan 0.000 0.541 31 E N 0.352 120.656 120.200 0.174 0.000 2.351 31 E HA 0.025 4.377 4.350 0.003 0.000 0.266 31 E C -1.058 175.626 176.600 0.139 0.000 1.031 31 E CA -1.094 55.375 56.400 0.115 0.000 0.911 31 E CB 0.689 30.444 29.700 0.091 0.000 0.986 31 E HN 0.312 nan 8.360 nan 0.000 0.446 32 P HA -0.052 nan 4.420 nan 0.000 0.227 32 P C 0.749 178.070 177.300 0.034 0.000 1.161 32 P CA 1.163 64.256 63.100 -0.012 0.000 0.788 32 P CB 0.553 32.222 31.700 -0.051 0.000 0.822 33 G N -0.585 108.248 108.800 0.055 0.000 2.176 33 G HA2 -0.219 3.743 3.960 0.003 0.000 0.232 33 G HA3 -0.219 3.743 3.960 0.003 0.000 0.232 33 G C 0.773 175.689 174.900 0.028 0.000 0.986 33 G CA 0.631 45.764 45.100 0.055 0.000 0.643 33 G HN 0.495 nan 8.290 nan 0.000 0.522 34 T N -2.234 112.328 114.554 0.014 0.000 3.010 34 T HA 0.433 4.785 4.350 0.003 0.000 0.257 34 T C 0.970 175.673 174.700 0.005 0.000 1.020 34 T CA -0.087 62.016 62.100 0.006 0.000 0.938 34 T CB 0.526 69.391 68.868 -0.005 0.000 1.049 34 T HN 0.435 nan 8.240 nan 0.000 0.522 35 R N 1.515 122.020 120.500 0.008 0.000 2.490 35 R HA 0.590 4.931 4.340 0.003 0.000 0.278 35 R C -0.263 176.041 176.300 0.008 0.000 1.069 35 R CA -0.359 55.745 56.100 0.006 0.000 1.080 35 R CB 0.983 31.287 30.300 0.006 0.000 1.030 35 R HN 0.266 nan 8.270 nan 0.000 0.491 36 R N 1.096 121.599 120.500 0.005 0.000 2.637 36 R HA 0.143 4.485 4.340 0.003 0.000 0.291 36 R C -0.491 175.811 176.300 0.003 0.000 0.963 36 R CA -0.881 55.221 56.100 0.005 0.000 0.901 36 R CB 1.411 31.713 30.300 0.004 0.000 1.160 36 R HN 0.678 nan 8.270 nan 0.000 0.457 37 D N 1.330 121.732 120.400 0.004 0.000 2.433 37 D HA 0.098 4.740 4.640 0.003 0.000 0.255 37 D C 0.885 177.186 176.300 0.001 0.000 1.226 37 D CA -0.475 53.526 54.000 0.002 0.000 1.015 37 D CB 0.407 41.208 40.800 0.002 0.000 1.091 37 D HN 0.439 nan 8.370 nan 0.000 0.527 38 A N -0.466 122.354 122.820 0.001 0.000 2.076 38 A HA -0.186 4.136 4.320 0.003 0.000 0.220 38 A C 1.698 179.283 177.584 0.001 0.000 1.160 38 A CA 1.447 53.484 52.037 0.000 0.000 0.653 38 A CB -0.710 18.290 19.000 0.000 0.000 0.801 38 A HN 0.541 nan 8.150 nan 0.000 0.455 39 E N -1.690 118.510 120.200 0.001 0.000 2.478 39 E HA 0.298 4.650 4.350 0.003 0.000 0.194 39 E C 1.328 177.929 176.600 0.002 0.000 1.045 39 E CA 0.778 57.179 56.400 0.002 0.000 0.868 39 E CB -0.059 29.642 29.700 0.002 0.000 0.885 39 E HN 0.734 nan 8.360 nan 0.000 0.505 40 G N 0.668 109.469 108.800 0.002 0.000 2.175 40 G HA2 -0.301 3.660 3.960 0.003 0.000 0.244 40 G HA3 -0.301 3.660 3.960 0.003 0.000 0.244 40 G C 0.089 174.991 174.900 0.004 0.000 0.982 40 G CA -0.068 45.034 45.100 0.003 0.000 0.641 40 G HN 0.186 nan 8.290 nan 0.000 0.527 41 K N 0.649 121.052 120.400 0.004 0.000 2.383 41 K HA 0.365 4.687 4.320 0.003 0.000 0.286 41 K C 0.620 177.224 176.600 0.007 0.000 1.051 41 K CA -0.752 55.538 56.287 0.006 0.000 0.974 41 K CB 1.315 33.818 32.500 0.006 0.000 0.968 41 K HN 0.162 nan 8.250 nan 0.000 0.475 42 L N 4.290 125.518 121.223 0.009 0.000 2.573 42 L HA -0.065 4.277 4.340 0.003 0.000 0.290 42 L C -0.081 176.797 176.870 0.014 0.000 1.247 42 L CA 0.930 55.777 54.840 0.011 0.000 0.876 42 L CB 0.095 42.162 42.059 0.013 0.000 1.123 42 L HN 0.469 nan 8.230 nan 0.000 0.505 43 I N 6.787 127.366 120.570 0.016 0.000 2.304 43 I HA 0.250 4.422 4.170 0.003 0.000 0.291 43 I C -1.894 174.241 176.117 0.029 0.000 1.018 43 I CA -1.973 59.338 61.300 0.019 0.000 1.260 43 I CB 1.080 39.090 38.000 0.017 0.000 1.390 43 I HN 0.547 nan 8.210 nan 0.000 0.475 44 P HA -0.014 nan 4.420 nan 0.000 0.264 44 P C -0.310 177.028 177.300 0.062 0.000 1.183 44 P CA -0.121 63.002 63.100 0.040 0.000 0.763 44 P CB 0.481 32.199 31.700 0.029 0.000 0.807 45 A N 3.487 126.360 122.820 0.089 0.000 2.498 45 A HA 0.311 4.633 4.320 0.003 0.000 0.239 45 A C 0.384 178.049 177.584 0.136 0.000 1.068 45 A CA 0.393 52.527 52.037 0.161 0.000 0.766 45 A CB -0.271 18.869 19.000 0.234 0.000 1.003 45 A HN 0.583 nan 8.150 nan 0.000 0.497 46 K N 1.820 122.336 120.400 0.193 0.000 2.690 46 K HA 0.394 4.715 4.320 0.003 0.000 0.305 46 K C -1.902 174.855 176.600 0.262 0.000 1.200 46 K CA -0.355 55.999 56.287 0.112 0.000 1.071 46 K CB 0.598 33.144 32.500 0.078 0.000 1.366 46 K HN 0.853 nan 8.250 nan 0.000 0.513 47 Y N 0.928 121.278 120.300 0.084 0.000 2.581 47 Y HA 0.587 5.139 4.550 0.002 0.000 0.345 47 Y C -0.514 175.259 175.900 -0.211 0.000 1.036 47 Y CA -1.499 56.572 58.100 -0.047 0.000 1.042 47 Y CB 0.828 39.274 38.460 -0.022 0.000 1.289 47 Y HN 0.190 nan 8.280 nan 0.000 0.471 48 I N 3.065 123.478 120.570 -0.262 0.000 2.533 48 I HA 0.064 4.235 4.170 0.003 0.000 0.284 48 I C 0.086 176.239 176.117 0.060 0.000 1.109 48 I CA 0.102 61.278 61.300 -0.206 0.000 1.412 48 I CB 0.637 38.531 38.000 -0.176 0.000 1.396 48 I HN 0.815 nan 8.210 nan 0.000 0.543 49 N N 6.782 125.483 118.700 0.002 0.000 2.170 49 N HA 0.182 4.923 4.740 0.003 0.000 0.222 49 N C -0.696 174.834 175.510 0.033 0.000 1.218 49 N CA -0.233 52.861 53.050 0.074 0.000 0.889 49 N CB 0.765 39.274 38.487 0.037 0.000 1.083 49 N HN 0.425 nan 8.380 nan 0.000 0.520 50 L N 0.211 121.438 121.223 0.007 0.000 2.543 50 L HA 0.590 4.932 4.340 0.003 0.000 0.265 50 L C -1.927 174.923 176.870 -0.033 0.000 0.945 50 L CA -0.669 54.167 54.840 -0.007 0.000 0.869 50 L CB 2.252 44.321 42.059 0.016 0.000 1.294 50 L HN -0.132 nan 8.230 nan 0.000 0.405 51 V N 4.167 124.029 119.914 -0.088 0.000 2.482 51 V HA 0.574 4.696 4.120 0.003 0.000 0.295 51 V C -0.757 175.281 176.094 -0.094 0.000 1.026 51 V CA -0.537 61.689 62.300 -0.123 0.000 0.856 51 V CB 1.813 33.440 31.823 -0.327 0.000 1.001 51 V HN 0.762 nan 8.190 nan 0.000 0.424 52 E N 3.643 123.810 120.200 -0.054 0.000 2.191 52 E HA 0.604 4.956 4.350 0.003 0.000 0.263 52 E C -1.375 175.134 176.600 -0.152 0.000 0.881 52 E CA -0.665 55.649 56.400 -0.143 0.000 0.757 52 E CB 2.844 32.508 29.700 -0.060 0.000 1.147 52 E HN 0.419 nan 8.360 nan 0.000 0.414 53 V N 3.899 123.628 119.914 -0.308 0.000 2.398 53 V HA 0.342 4.464 4.120 0.003 0.000 0.286 53 V C -0.970 174.995 176.094 -0.214 0.000 1.026 53 V CA -0.650 61.561 62.300 -0.147 0.000 0.868 53 V CB 0.233 31.927 31.823 -0.214 0.000 0.982 53 V HN 0.584 nan 8.190 nan 0.000 0.443 54 Y N 4.085 124.457 120.300 0.120 0.000 2.429 54 Y HA 0.655 5.207 4.550 0.003 0.000 0.342 54 Y C -0.574 175.400 175.900 0.125 0.000 1.004 54 Y CA -0.832 57.323 58.100 0.092 0.000 1.075 54 Y CB 2.151 40.627 38.460 0.026 0.000 1.214 54 Y HN 0.598 nan 8.280 nan 0.000 0.455 55 F N 3.424 123.364 119.950 -0.018 0.000 2.539 55 F HA 0.398 4.927 4.527 0.004 0.000 0.328 55 F C -0.184 175.507 175.800 -0.183 0.000 1.148 55 F CA -1.038 56.769 58.000 -0.322 0.000 0.940 55 F CB 0.934 39.590 39.000 -0.574 0.000 1.194 55 F HN 0.639 nan 8.300 nan 0.000 0.438 56 E N 4.119 123.890 120.200 -0.714 0.000 2.360 56 E HA -0.240 4.112 4.350 0.003 0.000 0.238 56 E C 1.150 177.628 176.600 -0.204 0.000 1.186 56 E CA 1.315 57.412 56.400 -0.506 0.000 0.719 56 E CB -1.463 27.871 29.700 -0.609 0.000 1.236 56 E HN 1.312 nan 8.360 nan 0.000 0.386 57 G N 0.004 108.744 108.800 -0.100 0.000 2.253 57 G HA2 -0.381 3.581 3.960 0.003 0.000 0.251 57 G HA3 -0.381 3.581 3.960 0.003 0.000 0.251 57 G C 0.140 175.120 174.900 0.132 0.000 0.998 57 G CA 0.602 45.693 45.100 -0.014 0.000 0.621 57 G HN 0.444 nan 8.290 nan 0.000 0.524 58 E N 0.855 121.132 120.200 0.129 0.000 2.197 58 E HA 0.509 4.861 4.350 0.003 0.000 0.281 58 E C 0.176 176.861 176.600 0.142 0.000 0.995 58 E CA -0.798 55.688 56.400 0.143 0.000 0.808 58 E CB 0.516 30.269 29.700 0.088 0.000 1.093 58 E HN 0.230 nan 8.360 nan 0.000 0.394 59 K N 3.814 124.231 120.400 0.028 0.000 2.378 59 K HA 0.071 4.392 4.320 0.003 0.000 0.288 59 K C 0.521 177.045 176.600 -0.127 0.000 1.057 59 K CA -0.073 56.031 56.287 -0.305 0.000 0.971 59 K CB 0.549 32.832 32.500 -0.361 0.000 0.975 59 K HN 0.490 nan 8.250 nan 0.000 0.475 60 V N 0.767 120.626 119.914 -0.092 0.000 3.556 60 V HA 0.486 4.608 4.120 0.003 0.000 0.287 60 V C 0.053 176.173 176.094 0.043 0.000 1.422 60 V CA 0.179 62.507 62.300 0.046 0.000 1.038 60 V CB 0.205 32.122 31.823 0.157 0.000 0.850 60 V HN 0.610 nan 8.190 nan 0.000 0.437 61 A N 0.049 122.792 122.820 -0.129 0.000 2.589 61 A HA 0.832 5.153 4.320 0.003 0.000 0.296 61 A C -1.035 176.362 177.584 -0.312 0.000 1.062 61 A CA -0.310 51.567 52.037 -0.267 0.000 0.686 61 A CB 2.076 20.696 19.000 -0.634 0.000 1.282 61 A HN 0.422 nan 8.150 nan 0.000 0.404 62 E N 0.266 120.349 120.200 -0.194 0.000 2.392 62 E HA 0.708 5.060 4.350 0.003 0.000 0.279 62 E C -1.309 175.297 176.600 0.010 0.000 0.964 62 E CA -0.511 55.820 56.400 -0.115 0.000 0.777 62 E CB 2.201 31.845 29.700 -0.094 0.000 1.249 62 E HN 1.651 nan 8.360 nan 0.000 0.449 63 A N 3.078 125.896 122.820 -0.004 0.000 2.549 63 A HA 0.694 5.016 4.320 0.003 0.000 0.297 63 A C -1.145 176.425 177.584 -0.023 0.000 1.061 63 A CA -0.678 51.369 52.037 0.016 0.000 0.690 63 A CB 1.724 20.733 19.000 0.016 0.000 1.287 63 A HN 0.580 nan 8.150 nan 0.000 0.402 64 R N 1.773 122.277 120.500 0.008 0.000 2.629 64 R HA 0.334 4.675 4.340 0.003 0.000 0.277 64 R C -2.727 173.605 176.300 0.054 0.000 1.637 64 R CA -1.274 54.840 56.100 0.024 0.000 1.663 64 R CB 0.929 31.246 30.300 0.028 0.000 1.228 64 R HN 0.521 nan 8.270 nan 0.000 0.632 65 P HA 0.165 nan 4.420 nan 0.000 0.272 65 P C 0.233 177.612 177.300 0.131 0.000 1.230 65 P CA -0.214 62.945 63.100 0.098 0.000 0.788 65 P CB 0.972 32.763 31.700 0.152 0.000 0.949 66 G N 0.367 109.177 108.800 0.016 0.000 3.107 66 G HA2 0.618 4.579 3.960 0.003 0.000 0.232 66 G HA3 0.618 4.579 3.960 0.003 0.000 0.232 66 G C -2.735 171.813 174.900 -0.586 0.000 1.339 66 G CA -1.396 43.625 45.100 -0.132 0.000 1.033 66 G HN 0.372 nan 8.290 nan 0.000 0.567 67 P HA 0.249 nan 4.420 nan 0.000 0.276 67 P C -0.223 176.863 177.300 -0.357 0.000 1.261 67 P CA 0.304 62.891 63.100 -0.855 0.000 0.800 67 P CB 1.557 32.863 31.700 -0.657 0.000 1.066 68 S N -3.340 112.217 115.700 -0.239 0.000 3.091 68 S HA -0.111 4.361 4.470 0.003 0.000 0.275 68 S C 0.694 175.237 174.600 -0.096 0.000 1.306 68 S CA 1.335 59.459 58.200 -0.128 0.000 1.083 68 S CB -2.660 60.475 63.200 -0.107 0.000 1.313 68 S HN 0.955 nan 8.310 nan 0.000 0.673 69 T N -0.057 114.435 114.554 -0.102 0.000 2.816 69 T HA 0.679 5.030 4.350 0.003 0.000 0.282 69 T C 0.360 175.039 174.700 -0.036 0.000 0.993 69 T CA -0.411 61.656 62.100 -0.055 0.000 0.994 69 T CB 1.188 70.041 68.868 -0.024 0.000 1.025 69 T HN 0.140 nan 8.240 nan 0.000 0.529 70 S N 0.460 116.138 115.700 -0.037 0.000 2.616 70 S HA 0.632 5.103 4.470 0.003 0.000 0.277 70 S C 0.470 175.058 174.600 -0.020 0.000 1.234 70 S CA -0.820 57.361 58.200 -0.032 0.000 1.028 70 S CB 0.869 64.041 63.200 -0.047 0.000 0.988 70 S HN 1.060 nan 8.310 nan 0.000 0.522 71 A N 2.637 125.453 122.820 -0.006 0.000 2.498 71 A HA 0.333 4.655 4.320 0.003 0.000 0.239 71 A C 0.481 178.062 177.584 -0.006 0.000 1.068 71 A CA -0.399 51.645 52.037 0.011 0.000 0.766 71 A CB -0.390 18.615 19.000 0.008 0.000 1.003 71 A HN 0.920 nan 8.150 nan 0.000 0.497 72 N N -0.097 118.612 118.700 0.016 0.000 2.671 72 N HA -0.109 4.632 4.740 0.003 0.000 0.261 72 N C -2.473 173.003 175.510 -0.058 0.000 1.053 72 N CA 1.122 54.176 53.050 0.007 0.000 0.732 72 N CB -1.634 36.858 38.487 0.008 0.000 0.887 72 N HN 0.665 nan 8.380 nan 0.000 0.546 73 P HA 0.204 nan 4.420 nan 0.000 0.272 73 P C -0.078 176.964 177.300 -0.430 0.000 1.230 73 P CA -0.483 62.429 63.100 -0.314 0.000 0.788 73 P CB 0.988 32.430 31.700 -0.430 0.000 0.949 74 L N 3.035 123.950 121.223 -0.512 0.000 2.356 74 L HA 0.518 4.859 4.340 0.003 0.000 0.277 74 L C -1.617 174.933 176.870 -0.533 0.000 0.996 74 L CA -0.841 53.764 54.840 -0.391 0.000 0.822 74 L CB 1.087 43.031 42.059 -0.192 0.000 1.256 74 L HN 0.190 nan 8.230 nan 0.000 0.413 75 Y N 3.924 124.197 120.300 -0.045 0.000 2.376 75 Y HA 0.854 5.406 4.550 0.002 0.000 0.340 75 Y C 0.151 175.870 175.900 -0.301 0.000 0.965 75 Y CA -0.578 57.418 58.100 -0.174 0.000 1.078 75 Y CB 2.039 40.498 38.460 -0.002 0.000 1.193 75 Y HN 0.826 nan 8.280 nan 0.000 0.452 76 A N 3.294 125.823 122.820 -0.484 0.000 2.435 76 A HA 0.933 5.255 4.320 0.003 0.000 0.304 76 A C -1.813 175.246 177.584 -0.875 0.000 1.064 76 A CA -0.688 51.083 52.037 -0.443 0.000 0.727 76 A CB 0.902 19.770 19.000 -0.219 0.000 1.284 76 A HN 0.569 nan 8.150 nan 0.000 0.415 77 F N 0.591 120.479 119.950 -0.103 0.000 2.581 77 F HA 0.501 5.030 4.527 0.002 0.000 0.311 77 F C 0.098 175.606 175.800 -0.485 0.000 1.113 77 F CA -0.568 57.247 58.000 -0.309 0.000 0.935 77 F CB 2.401 41.195 39.000 -0.342 0.000 1.232 77 F HN 0.559 nan 8.300 nan 0.000 0.445 78 K N 3.080 123.217 120.400 -0.438 0.000 2.183 78 K HA 0.672 4.994 4.320 0.003 0.000 0.274 78 K C -1.690 174.412 176.600 -0.830 0.000 1.009 78 K CA -0.176 55.820 56.287 -0.485 0.000 0.888 78 K CB 0.802 33.128 32.500 -0.291 0.000 1.078 78 K HN 0.587 nan 8.250 nan 0.000 0.459 79 F N 1.711 121.295 119.950 -0.610 0.000 2.611 79 F HA 0.402 4.931 4.527 0.002 0.000 0.324 79 F C -0.058 175.382 175.800 -0.600 0.000 1.061 79 F CA -0.968 56.654 58.000 -0.630 0.000 0.954 79 F CB 1.787 40.294 39.000 -0.820 0.000 1.301 79 F HN 0.276 nan 8.300 nan 0.000 0.482 80 K N 1.351 121.733 120.400 -0.029 0.000 2.274 80 K HA 0.745 5.067 4.320 0.003 0.000 0.262 80 K C -0.960 175.786 176.600 0.243 0.000 0.961 80 K CA -0.674 55.660 56.287 0.078 0.000 0.833 80 K CB 1.480 34.013 32.500 0.056 0.000 1.102 80 K HN 0.748 nan 8.250 nan 0.000 0.436 81 A N 3.776 126.842 122.820 0.410 0.000 2.451 81 A HA 0.062 4.383 4.320 0.003 0.000 0.266 81 A C 0.586 178.263 177.584 0.155 0.000 1.119 81 A CA 0.029 52.274 52.037 0.347 0.000 0.786 81 A CB 0.296 19.446 19.000 0.249 0.000 1.061 81 A HN 1.070 nan 8.150 nan 0.000 0.503 82 E N 2.659 122.920 120.200 0.101 0.000 2.357 82 E HA 0.148 4.500 4.350 0.003 0.000 0.190 82 E C -0.055 176.590 176.600 0.076 0.000 1.022 82 E CA -0.070 56.375 56.400 0.076 0.000 1.068 82 E CB 0.216 29.954 29.700 0.064 0.000 1.465 82 E HN 0.521 nan 8.360 nan 0.000 0.503 83 K N 0.866 121.326 120.400 0.101 0.000 2.156 83 K HA 0.532 4.854 4.320 0.003 0.000 0.250 83 K C -0.493 176.204 176.600 0.162 0.000 0.955 83 K CA -0.466 55.887 56.287 0.110 0.000 0.855 83 K CB 1.684 34.249 32.500 0.108 0.000 1.101 83 K HN 0.331 nan 8.250 nan 0.000 0.434 84 A N 0.633 123.511 122.820 0.097 0.000 2.448 84 A HA 0.578 4.900 4.320 0.003 0.000 0.239 84 A C 0.527 178.159 177.584 0.080 0.000 1.080 84 A CA 0.867 52.959 52.037 0.091 0.000 0.779 84 A CB 0.068 19.082 19.000 0.023 0.000 1.026 84 A HN 0.756 nan 8.150 nan 0.000 0.499 85 G N -0.996 107.819 108.800 0.025 0.000 2.342 85 G HA2 0.517 4.479 3.960 0.003 0.000 0.297 85 G HA3 0.517 4.479 3.960 0.003 0.000 0.297 85 G C -1.029 173.678 174.900 -0.321 0.000 1.313 85 G CA -0.125 44.755 45.100 -0.367 0.000 0.830 85 G HN 0.885 nan 8.290 nan 0.000 0.506 86 T N 0.774 114.997 114.554 -0.551 0.000 2.807 86 T HA 0.573 4.925 4.350 0.003 0.000 0.279 86 T C -0.982 173.558 174.700 -0.267 0.000 0.993 86 T CA -0.094 61.855 62.100 -0.253 0.000 0.970 86 T CB 1.018 69.787 68.868 -0.164 0.000 0.950 86 T HN 0.290 nan 8.240 nan 0.000 0.441 87 F N 3.209 123.224 119.950 0.109 0.000 2.438 87 F HA 0.407 4.935 4.527 0.002 0.000 0.356 87 F C 1.385 177.241 175.800 0.094 0.000 1.099 87 F CA -0.494 57.600 58.000 0.157 0.000 1.185 87 F CB 0.897 40.002 39.000 0.176 0.000 1.115 87 F HN 0.459 nan 8.300 nan 0.000 0.526 88 T N 2.272 117.006 114.554 0.299 0.000 2.824 88 T HA 0.797 5.149 4.350 0.003 0.000 0.282 88 T C -0.704 174.173 174.700 0.295 0.000 0.993 88 T CA -0.724 61.503 62.100 0.213 0.000 0.967 88 T CB 1.203 70.117 68.868 0.077 0.000 0.960 88 T HN 0.221 nan 8.240 nan 0.000 0.441 89 I N 2.286 122.986 120.570 0.216 0.000 2.433 89 I HA 0.470 4.642 4.170 0.003 0.000 0.292 89 I C 0.009 176.221 176.117 0.159 0.000 1.001 89 I CA -0.692 60.733 61.300 0.210 0.000 1.119 89 I CB 2.108 40.212 38.000 0.173 0.000 1.289 89 I HN 0.580 nan 8.210 nan 0.000 0.438 90 K N 6.515 127.027 120.400 0.186 0.000 2.323 90 K HA 0.713 5.034 4.320 0.003 0.000 0.259 90 K C -1.267 175.391 176.600 0.097 0.000 0.947 90 K CA -0.618 55.739 56.287 0.117 0.000 0.819 90 K CB 2.039 34.627 32.500 0.146 0.000 1.109 90 K HN 0.436 nan 8.250 nan 0.000 0.429 91 L N 2.347 123.614 121.223 0.073 0.000 2.330 91 L HA 0.568 4.909 4.340 0.003 0.000 0.271 91 L C -0.445 176.529 176.870 0.173 0.000 1.013 91 L CA -0.932 53.997 54.840 0.148 0.000 0.816 91 L CB 1.960 44.205 42.059 0.310 0.000 1.287 91 L HN 0.562 nan 8.230 nan 0.000 0.435 92 K N 1.097 121.620 120.400 0.205 0.000 2.469 92 K HA 0.402 4.724 4.320 0.003 0.000 0.254 92 K C -1.706 174.991 176.600 0.162 0.000 0.939 92 K CA -0.625 55.783 56.287 0.202 0.000 0.812 92 K CB 2.434 34.990 32.500 0.094 0.000 1.301 92 K HN 0.680 nan 8.250 nan 0.000 0.433 93 D N 0.099 120.596 120.400 0.161 0.000 2.525 93 D HA 0.124 4.765 4.640 0.003 0.000 0.249 93 D C 0.764 177.013 176.300 -0.084 0.000 1.072 93 D CA -0.445 53.538 54.000 -0.028 0.000 1.067 93 D CB 0.889 41.673 40.800 -0.027 0.000 1.282 93 D HN 0.552 nan 8.370 nan 0.000 0.587 94 T N -3.375 111.028 114.554 -0.251 0.000 3.051 94 T HA -0.062 4.290 4.350 0.003 0.000 0.269 94 T C 0.459 175.095 174.700 -0.107 0.000 1.127 94 T CA 0.748 62.691 62.100 -0.262 0.000 1.107 94 T CB -0.258 68.306 68.868 -0.508 0.000 0.898 94 T HN 0.319 nan 8.240 nan 0.000 0.517 95 D N 0.822 121.198 120.400 -0.040 0.000 2.349 95 D HA 0.272 4.913 4.640 0.003 0.000 0.214 95 D C 1.707 178.025 176.300 0.030 0.000 1.063 95 D CA 0.662 54.664 54.000 0.003 0.000 0.847 95 D CB 0.154 40.969 40.800 0.026 0.000 0.933 95 D HN 0.574 nan 8.370 nan 0.000 0.513 96 G N 1.516 110.339 108.800 0.038 0.000 2.176 96 G HA2 -0.268 3.693 3.960 0.003 0.000 0.253 96 G HA3 -0.268 3.693 3.960 0.003 0.000 0.253 96 G C 0.233 175.188 174.900 0.091 0.000 0.979 96 G CA 0.150 45.281 45.100 0.051 0.000 0.641 96 G HN 0.347 nan 8.290 nan 0.000 0.530 97 D N 1.274 121.765 120.400 0.152 0.000 2.368 97 D HA 0.544 5.185 4.640 0.003 0.000 0.240 97 D C 1.077 177.548 176.300 0.286 0.000 1.169 97 D CA 1.184 55.319 54.000 0.225 0.000 0.906 97 D CB 0.782 41.782 40.800 0.333 0.000 1.187 97 D HN 0.545 nan 8.370 nan 0.000 0.435 98 T N -0.905 113.689 114.554 0.066 0.000 2.916 98 T HA 0.803 5.154 4.350 0.003 0.000 0.292 98 T C 0.007 174.168 174.700 -0.897 0.000 1.055 98 T CA -0.986 61.005 62.100 -0.183 0.000 1.009 98 T CB 1.746 70.549 68.868 -0.108 0.000 1.118 98 T HN 0.336 nan 8.240 nan 0.000 0.497 99 G N -0.098 108.154 108.800 -0.913 0.000 2.638 99 G HA2 0.633 4.594 3.960 0.003 0.000 0.302 99 G HA3 0.633 4.594 3.960 0.003 0.000 0.302 99 G C -1.747 172.987 174.900 -0.276 0.000 1.365 99 G CA -0.737 43.846 45.100 -0.861 0.000 0.987 99 G HN 0.932 nan 8.290 nan 0.000 0.495 100 E N -0.065 120.036 120.200 -0.166 0.000 2.331 100 E HA 0.701 5.053 4.350 0.003 0.000 0.275 100 E C -0.849 175.750 176.600 -0.002 0.000 0.895 100 E CA -0.826 55.544 56.400 -0.050 0.000 0.753 100 E CB 2.314 31.980 29.700 -0.056 0.000 1.216 100 E HN 0.901 nan 8.360 nan 0.000 0.434 101 A N 1.802 124.650 122.820 0.047 0.000 2.587 101 A HA 0.774 5.095 4.320 0.003 0.000 0.293 101 A C -1.294 176.344 177.584 0.090 0.000 1.087 101 A CA -0.413 51.663 52.037 0.066 0.000 0.692 101 A CB 1.834 20.889 19.000 0.091 0.000 1.291 101 A HN 0.613 nan 8.150 nan 0.000 0.407 102 S N -0.562 115.190 115.700 0.087 0.000 2.569 102 S HA 0.831 5.303 4.470 0.003 0.000 0.280 102 S C -1.309 173.364 174.600 0.122 0.000 1.111 102 S CA -0.584 57.683 58.200 0.112 0.000 0.887 102 S CB 1.482 64.723 63.200 0.069 0.000 1.095 102 S HN 2.165 nan 8.310 nan 0.000 0.476 103 V N 1.540 121.561 119.914 0.179 0.000 2.777 103 V HA 0.597 4.718 4.120 0.003 0.000 0.306 103 V C -1.029 175.194 176.094 0.215 0.000 1.112 103 V CA -0.720 61.681 62.300 0.168 0.000 0.917 103 V CB 1.942 33.859 31.823 0.157 0.000 1.018 103 V HN 1.119 nan 8.190 nan 0.000 0.426 104 K N 4.714 125.192 120.400 0.129 0.000 2.276 104 K HA 0.493 4.814 4.320 0.003 0.000 0.283 104 K C -0.885 175.786 176.600 0.119 0.000 1.044 104 K CA -0.607 55.741 56.287 0.101 0.000 0.944 104 K CB 1.241 33.765 32.500 0.039 0.000 1.012 104 K HN 0.615 nan 8.250 nan 0.000 0.472 105 L N 4.881 126.189 121.223 0.142 0.000 2.259 105 L HA 0.248 4.589 4.340 0.003 0.000 0.288 105 L C -1.037 175.843 176.870 0.016 0.000 1.051 105 L CA 0.402 55.288 54.840 0.076 0.000 0.824 105 L CB 0.665 42.817 42.059 0.155 0.000 1.206 105 L HN 0.623 nan 8.230 nan 0.000 0.429 106 E N 5.455 125.643 120.200 -0.020 0.000 2.183 106 E HA 0.479 4.830 4.350 0.003 0.000 0.271 106 E C -0.888 175.691 176.600 -0.036 0.000 0.919 106 E CA -0.747 55.642 56.400 -0.018 0.000 0.781 106 E CB 2.156 31.850 29.700 -0.011 0.000 1.140 106 E HN 0.559 nan 8.360 nan 0.000 0.402 107 L N 0.000 121.211 121.223 -0.020 0.000 2.949 107 L HA 0.000 4.342 4.340 0.003 0.000 0.249 107 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 107 L CB 0.000 42.057 42.059 -0.002 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502