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 2oqb_1_A DATA FIRST_RESID 24 DATA SEQUENCE GSHMATVSVF PGARLLTIGD ANGEIQRHAE QQALRLEVRA GPDAAGIALY DATA SEQUENCE SHEDVCVFKC SVSRETECSR VGRQSFIITL GCNSVLIQFA TPHDFCSFYN DATA SEQUENCE ILKTCRGH 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 24 G C 0.000 174.932 174.900 0.054 0.000 0.946 24 G CA 0.000 45.158 45.100 0.096 0.000 0.502 25 S N 1.289 117.010 115.700 0.035 0.000 2.645 25 S HA 0.861 5.331 4.470 -0.000 0.000 0.266 25 S C 0.099 174.746 174.600 0.078 0.000 1.258 25 S CA -0.499 57.707 58.200 0.010 0.000 0.990 25 S CB 1.394 64.577 63.200 -0.029 0.000 0.967 25 S HN 1.190 nan 8.310 nan 0.000 0.556 26 H N -0.551 118.519 119.070 0.001 0.000 3.016 26 H HA 0.486 5.042 4.556 0.000 0.000 0.362 26 H C -1.577 173.751 175.328 0.001 0.000 1.233 26 H CA -1.239 54.810 56.048 0.001 0.000 1.124 26 H CB 1.506 31.270 29.762 0.003 0.000 1.850 26 H HN 0.734 nan 8.280 nan 0.000 0.549 27 M N 2.639 122.318 119.600 0.132 0.000 2.125 27 M HA 0.585 5.065 4.480 -0.000 0.000 0.321 27 M C -1.316 175.074 176.300 0.151 0.000 0.983 27 M CA -0.449 54.892 55.300 0.068 0.000 0.934 27 M CB 0.999 33.620 32.600 0.034 0.000 1.542 27 M HN 0.747 nan 8.290 nan 0.000 0.424 28 A N 3.749 126.662 122.820 0.154 0.000 2.310 28 A HA 0.703 5.023 4.320 -0.000 0.000 0.299 28 A C -0.392 177.232 177.584 0.067 0.000 1.147 28 A CA -0.393 51.726 52.037 0.137 0.000 0.818 28 A CB 0.680 19.780 19.000 0.166 0.000 1.096 28 A HN 0.784 nan 8.150 nan 0.000 0.495 29 T N 2.240 116.825 114.554 0.051 0.000 2.756 29 T HA 0.514 4.864 4.350 -0.000 0.000 0.290 29 T C -0.079 174.643 174.700 0.037 0.000 0.985 29 T CA -0.282 61.836 62.100 0.031 0.000 0.955 29 T CB 0.530 69.409 68.868 0.019 0.000 0.930 29 T HN 1.050 nan 8.240 nan 0.000 0.451 30 V N 1.317 121.252 119.914 0.036 0.000 2.667 30 V HA 0.752 4.872 4.120 -0.000 0.000 0.308 30 V C 0.116 176.227 176.094 0.028 0.000 1.048 30 V CA -0.894 61.440 62.300 0.057 0.000 0.928 30 V CB 1.955 33.828 31.823 0.084 0.000 1.004 30 V HN 0.699 nan 8.190 nan 0.000 0.444 31 S N 2.682 118.413 115.700 0.050 0.000 2.499 31 S HA 0.592 5.062 4.470 -0.000 0.000 0.275 31 S C -0.172 174.367 174.600 -0.103 0.000 1.257 31 S CA -0.417 57.749 58.200 -0.056 0.000 1.050 31 S CB 1.093 64.307 63.200 0.023 0.000 0.937 31 S HN 0.750 nan 8.310 nan 0.000 0.490 32 V N 4.453 124.195 119.914 -0.288 0.000 2.459 32 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 32 V C -0.951 174.908 176.094 -0.391 0.000 1.029 32 V CA -0.604 61.596 62.300 -0.167 0.000 0.874 32 V CB 0.804 32.584 31.823 -0.072 0.000 0.985 32 V HN 0.794 nan 8.190 nan 0.000 0.438 33 F N 5.450 125.493 119.950 0.155 0.000 2.443 33 F HA 0.488 5.015 4.527 0.000 0.000 0.369 33 F C -2.299 173.561 175.800 0.100 0.000 1.090 33 F CA -2.362 55.742 58.000 0.172 0.000 1.129 33 F CB 1.296 40.472 39.000 0.294 0.000 1.367 33 F HN 0.336 nan 8.300 nan 0.000 0.465 34 P HA 0.233 nan 4.420 nan 0.000 0.272 34 P C 0.672 178.045 177.300 0.121 0.000 1.223 34 P CA 0.200 63.373 63.100 0.121 0.000 0.784 34 P CB 0.909 32.667 31.700 0.096 0.000 0.923 35 G N 0.243 109.091 108.800 0.079 0.000 2.225 35 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.264 35 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.264 35 G C 0.318 175.229 174.900 0.018 0.000 1.060 35 G CA -0.059 45.080 45.100 0.066 0.000 0.833 35 G HN 0.795 nan 8.290 nan 0.000 0.498 36 A N -0.423 122.374 122.820 -0.038 0.000 2.322 36 A HA 0.826 5.145 4.320 -0.000 0.000 0.269 36 A C 0.669 178.171 177.584 -0.136 0.000 1.094 36 A CA 0.215 52.153 52.037 -0.166 0.000 0.807 36 A CB 0.624 19.442 19.000 -0.303 0.000 1.047 36 A HN 0.947 nan 8.150 nan 0.000 0.487 37 R N 1.114 121.512 120.500 -0.170 0.000 2.589 37 R HA 0.659 4.999 4.340 -0.000 0.000 0.293 37 R C -1.873 174.326 176.300 -0.169 0.000 0.963 37 R CA -0.603 55.420 56.100 -0.128 0.000 0.905 37 R CB 1.030 31.274 30.300 -0.093 0.000 1.144 37 R HN 0.600 nan 8.270 nan 0.000 0.459 38 L N 4.891 126.032 121.223 -0.137 0.000 2.356 38 L HA 0.491 4.831 4.340 -0.000 0.000 0.277 38 L C -1.812 174.980 176.870 -0.131 0.000 0.996 38 L CA -0.776 53.967 54.840 -0.163 0.000 0.822 38 L CB 1.743 43.706 42.059 -0.159 0.000 1.256 38 L HN 0.654 nan 8.230 nan 0.000 0.413 39 L N 4.272 125.409 121.223 -0.144 0.000 2.356 39 L HA 0.671 5.011 4.340 -0.000 0.000 0.277 39 L C -0.604 176.190 176.870 -0.126 0.000 0.996 39 L CA 0.215 54.986 54.840 -0.114 0.000 0.822 39 L CB 1.992 43.988 42.059 -0.104 0.000 1.256 39 L HN 0.673 nan 8.230 nan 0.000 0.413 40 T N 6.773 121.276 114.554 -0.086 0.000 2.767 40 T HA 0.675 5.025 4.350 -0.000 0.000 0.284 40 T C -0.159 174.516 174.700 -0.041 0.000 0.973 40 T CA -0.168 61.902 62.100 -0.050 0.000 0.996 40 T CB 0.587 69.467 68.868 0.020 0.000 0.927 40 T HN 0.604 nan 8.240 nan 0.000 0.456 41 I N -0.415 120.127 120.570 -0.045 0.000 2.934 41 I HA 1.000 5.170 4.170 -0.000 0.000 0.306 41 I C -0.087 175.983 176.117 -0.078 0.000 1.110 41 I CA -1.109 60.107 61.300 -0.140 0.000 1.019 41 I CB 2.349 40.270 38.000 -0.132 0.000 1.227 41 I HN 0.709 nan 8.210 nan 0.000 0.434 42 G N 1.789 110.457 108.800 -0.220 0.000 2.766 42 G HA2 0.575 4.535 3.960 -0.000 0.000 0.288 42 G HA3 0.575 4.535 3.960 -0.000 0.000 0.288 42 G C -1.427 173.429 174.900 -0.072 0.000 1.408 42 G CA -0.169 44.914 45.100 -0.028 0.000 0.852 42 G HN 0.861 nan 8.290 nan 0.000 0.487 43 D N -2.311 118.082 120.400 -0.013 0.000 2.712 43 D HA 0.254 4.894 4.640 -0.000 0.000 0.300 43 D C 1.277 177.576 176.300 -0.002 0.000 1.521 43 D CA 0.451 54.437 54.000 -0.023 0.000 0.790 43 D CB 0.336 41.122 40.800 -0.023 0.000 1.155 43 D HN 0.491 nan 8.370 nan 0.000 0.456 44 A N 1.239 124.070 122.820 0.020 0.000 2.209 44 A HA -0.088 4.232 4.320 -0.000 0.000 0.212 44 A C 1.530 179.123 177.584 0.015 0.000 1.158 44 A CA 0.860 52.913 52.037 0.027 0.000 0.742 44 A CB -0.543 18.489 19.000 0.053 0.000 0.790 44 A HN 0.353 nan 8.150 nan 0.000 0.472 45 N N -1.132 117.570 118.700 0.004 0.000 2.268 45 N HA 0.211 4.951 4.740 -0.000 0.000 0.204 45 N C 0.953 176.458 175.510 -0.009 0.000 1.124 45 N CA 0.711 53.759 53.050 -0.003 0.000 0.838 45 N CB -0.340 38.141 38.487 -0.010 0.000 0.994 45 N HN 0.566 nan 8.380 nan 0.000 0.489 46 G N -0.563 108.231 108.800 -0.009 0.000 2.155 46 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 46 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 46 G C -0.007 174.883 174.900 -0.018 0.000 0.983 46 G CA 0.935 46.028 45.100 -0.011 0.000 0.676 46 G HN 0.497 nan 8.290 nan 0.000 0.528 47 E N -1.271 118.915 120.200 -0.024 0.000 3.877 47 E HA 0.602 4.952 4.350 -0.000 0.000 0.125 47 E C -0.229 176.344 176.600 -0.044 0.000 1.063 47 E CA -0.665 55.716 56.400 -0.032 0.000 0.802 47 E CB 0.434 30.114 29.700 -0.032 0.000 1.933 47 E HN 0.114 nan 8.360 nan 0.000 0.413 48 I N 1.631 122.167 120.570 -0.057 0.000 2.474 48 I HA 0.283 4.453 4.170 -0.000 0.000 0.294 48 I C -0.435 175.617 176.117 -0.109 0.000 1.005 48 I CA -0.484 60.766 61.300 -0.082 0.000 1.113 48 I CB 1.647 39.599 38.000 -0.081 0.000 1.289 48 I HN 0.322 nan 8.210 nan 0.000 0.436 49 Q N 5.362 125.059 119.800 -0.173 0.000 2.282 49 Q HA 0.513 4.853 4.340 -0.000 0.000 0.260 49 Q C -0.664 175.125 176.000 -0.352 0.000 0.964 49 Q CA -0.729 54.920 55.803 -0.257 0.000 0.880 49 Q CB 2.224 30.743 28.738 -0.365 0.000 1.286 49 Q HN 0.353 nan 8.270 nan 0.000 0.445 50 R N 1.686 122.035 120.500 -0.251 0.000 2.198 50 R HA 0.202 4.542 4.340 -0.000 0.000 0.339 50 R C 0.051 176.249 176.300 -0.169 0.000 1.020 50 R CA -0.116 55.861 56.100 -0.206 0.000 0.864 50 R CB 0.516 30.752 30.300 -0.106 0.000 1.105 50 R HN 0.779 nan 8.270 nan 0.000 0.463 51 H N 0.911 119.963 119.070 -0.030 0.000 2.482 51 H HA 0.211 4.767 4.556 -0.000 0.000 0.286 51 H C 0.269 175.585 175.328 -0.021 0.000 1.017 51 H CA 0.577 56.612 56.048 -0.021 0.000 1.322 51 H CB 0.682 30.433 29.762 -0.018 0.000 1.426 51 H HN 0.623 nan 8.280 nan 0.000 0.546 52 A N 0.330 123.197 122.820 0.078 0.000 2.605 52 A HA 0.480 4.800 4.320 -0.000 0.000 0.294 52 A C -1.522 176.058 177.584 -0.007 0.000 1.062 52 A CA -0.690 51.367 52.037 0.034 0.000 0.682 52 A CB 1.772 20.796 19.000 0.039 0.000 1.278 52 A HN 0.221 nan 8.150 nan 0.000 0.410 53 E N 0.644 120.836 120.200 -0.014 0.000 2.311 53 E HA 0.520 4.870 4.350 -0.000 0.000 0.281 53 E C -1.612 174.974 176.600 -0.023 0.000 0.905 53 E CA -0.201 56.180 56.400 -0.031 0.000 0.778 53 E CB 1.614 31.294 29.700 -0.033 0.000 1.240 53 E HN 0.617 nan 8.360 nan 0.000 0.410 54 Q N 2.555 122.335 119.800 -0.033 0.000 2.271 54 Q HA 0.280 4.620 4.340 -0.000 0.000 0.268 54 Q C -1.185 174.799 176.000 -0.027 0.000 1.021 54 Q CA -0.889 54.902 55.803 -0.020 0.000 0.802 54 Q CB 2.324 31.054 28.738 -0.015 0.000 1.282 54 Q HN 0.456 nan 8.270 nan 0.000 0.431 55 Q N 0.218 120.014 119.800 -0.007 0.000 2.195 55 Q HA 0.586 4.926 4.340 -0.000 0.000 0.250 55 Q C -0.250 175.764 176.000 0.022 0.000 0.988 55 Q CA 0.277 56.079 55.803 -0.002 0.000 0.911 55 Q CB 1.717 30.460 28.738 0.009 0.000 1.258 55 Q HN 0.880 nan 8.270 nan 0.000 0.475 56 A N 0.973 123.812 122.820 0.032 0.000 2.800 56 A HA -0.186 4.134 4.320 -0.000 0.000 0.292 56 A C -0.577 177.014 177.584 0.010 0.000 1.474 56 A CA 0.512 52.597 52.037 0.080 0.000 0.744 56 A CB -2.177 16.929 19.000 0.177 0.000 1.044 56 A HN 0.437 nan 8.150 nan 0.000 0.489 57 L N -0.599 120.607 121.223 -0.029 0.000 2.334 57 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 57 L C 1.031 177.879 176.870 -0.037 0.000 1.036 57 L CA -0.660 54.147 54.840 -0.055 0.000 0.807 57 L CB 1.378 43.410 42.059 -0.045 0.000 1.231 57 L HN 0.492 nan 8.230 nan 0.000 0.438 58 R N 2.693 123.183 120.500 -0.016 0.000 2.196 58 R HA 0.364 4.704 4.340 -0.000 0.000 0.340 58 R C -0.984 175.413 176.300 0.161 0.000 1.043 58 R CA -0.783 55.355 56.100 0.063 0.000 0.883 58 R CB 0.778 31.104 30.300 0.043 0.000 1.078 58 R HN 0.442 nan 8.270 nan 0.000 0.462 59 L N 3.908 125.232 121.223 0.168 0.000 2.290 59 L HA 0.305 4.645 4.340 -0.000 0.000 0.284 59 L C -0.840 176.235 176.870 0.341 0.000 1.078 59 L CA 0.412 55.388 54.840 0.227 0.000 0.815 59 L CB 1.239 43.388 42.059 0.150 0.000 1.162 59 L HN 0.625 nan 8.230 nan 0.000 0.435 60 E N 4.166 124.573 120.200 0.344 0.000 2.187 60 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 60 E C -1.386 175.413 176.600 0.331 0.000 0.896 60 E CA -0.855 55.738 56.400 0.321 0.000 0.766 60 E CB 2.405 32.279 29.700 0.289 0.000 1.142 60 E HN 0.437 nan 8.360 nan 0.000 0.408 61 V N 3.181 123.295 119.914 0.333 0.000 2.444 61 V HA 0.367 4.487 4.120 -0.000 0.000 0.294 61 V C -0.215 175.988 176.094 0.183 0.000 1.022 61 V CA -0.766 61.712 62.300 0.296 0.000 0.850 61 V CB 1.600 33.661 31.823 0.397 0.000 0.992 61 V HN 0.568 nan 8.190 nan 0.000 0.426 62 R N 3.640 124.220 120.500 0.134 0.000 2.215 62 R HA 0.660 5.000 4.340 -0.000 0.000 0.337 62 R C 0.023 176.352 176.300 0.048 0.000 1.010 62 R CA -0.375 55.776 56.100 0.085 0.000 0.871 62 R CB 1.055 31.403 30.300 0.080 0.000 1.134 62 R HN 0.862 nan 8.270 nan 0.000 0.477 63 A N 3.359 126.197 122.820 0.030 0.000 2.396 63 A HA 0.454 4.774 4.320 -0.000 0.000 0.279 63 A C 0.226 177.803 177.584 -0.012 0.000 1.165 63 A CA -0.007 52.028 52.037 -0.004 0.000 0.824 63 A CB 0.716 19.707 19.000 -0.015 0.000 1.100 63 A HN 0.859 nan 8.150 nan 0.000 0.516 64 G N 2.192 110.979 108.800 -0.021 0.000 2.932 64 G HA2 0.572 4.532 3.960 -0.000 0.000 0.283 64 G HA3 0.572 4.532 3.960 -0.000 0.000 0.283 64 G C -1.736 173.142 174.900 -0.037 0.000 1.336 64 G CA -1.277 43.807 45.100 -0.027 0.000 1.056 64 G HN 0.369 nan 8.290 nan 0.000 0.522 65 P HA -0.029 nan 4.420 nan 0.000 0.214 65 P C 0.565 177.836 177.300 -0.048 0.000 1.163 65 P CA 1.333 64.409 63.100 -0.040 0.000 0.889 65 P CB 0.353 32.032 31.700 -0.035 0.000 0.790 66 D N -2.264 118.110 120.400 -0.044 0.000 2.527 66 D HA 0.425 5.065 4.640 -0.000 0.000 0.224 66 D C 0.190 176.465 176.300 -0.042 0.000 1.217 66 D CA 0.141 54.111 54.000 -0.049 0.000 0.819 66 D CB 1.213 41.988 40.800 -0.040 0.000 1.061 66 D HN 0.078 nan 8.370 nan 0.000 0.515 67 A N 0.381 123.180 122.820 -0.035 0.000 2.608 67 A HA 0.708 5.028 4.320 -0.000 0.000 0.292 67 A C -1.571 176.002 177.584 -0.018 0.000 1.066 67 A CA -0.575 51.450 52.037 -0.020 0.000 0.676 67 A CB 1.525 20.522 19.000 -0.005 0.000 1.277 67 A HN 0.009 nan 8.150 nan 0.000 0.413 68 A N 0.497 123.314 122.820 -0.005 0.000 2.271 68 A HA 0.706 5.026 4.320 -0.000 0.000 0.317 68 A C 0.457 178.070 177.584 0.049 0.000 1.245 68 A CA 0.073 52.111 52.037 0.003 0.000 0.857 68 A CB 0.542 19.514 19.000 -0.047 0.000 1.175 68 A HN 2.071 nan 8.150 nan 0.000 0.512 69 G N 2.090 110.924 108.800 0.058 0.000 2.349 69 G HA2 0.497 4.457 3.960 -0.000 0.000 0.281 69 G HA3 0.497 4.457 3.960 -0.000 0.000 0.281 69 G C -0.386 174.591 174.900 0.128 0.000 1.182 69 G CA -0.142 45.004 45.100 0.075 0.000 0.899 69 G HN 0.484 nan 8.290 nan 0.000 0.455 70 I N 1.469 122.121 120.570 0.137 0.000 2.404 70 I HA 0.696 4.866 4.170 -0.000 0.000 0.293 70 I C 0.257 176.439 176.117 0.107 0.000 0.992 70 I CA -1.487 59.938 61.300 0.208 0.000 1.149 70 I CB 1.231 39.428 38.000 0.328 0.000 1.315 70 I HN 0.585 nan 8.210 nan 0.000 0.446 71 A N 6.802 129.698 122.820 0.126 0.000 2.520 71 A HA 0.869 5.189 4.320 -0.000 0.000 0.298 71 A C -1.628 175.910 177.584 -0.077 0.000 1.051 71 A CA -0.435 51.570 52.037 -0.053 0.000 0.690 71 A CB 1.450 20.413 19.000 -0.062 0.000 1.281 71 A HN 0.479 nan 8.150 nan 0.000 0.402 72 L N 1.724 122.804 121.223 -0.238 0.000 2.365 72 L HA 0.671 5.011 4.340 -0.000 0.000 0.273 72 L C -1.273 175.361 176.870 -0.393 0.000 1.000 72 L CA -0.178 54.565 54.840 -0.162 0.000 0.819 72 L CB 1.591 43.639 42.059 -0.017 0.000 1.284 72 L HN 0.677 nan 8.230 nan 0.000 0.418 73 Y N 0.096 120.401 120.300 0.008 0.000 2.409 73 Y HA 0.577 5.127 4.550 0.000 0.000 0.343 73 Y C 0.527 176.383 175.900 -0.074 0.000 0.973 73 Y CA -0.867 57.221 58.100 -0.019 0.000 1.064 73 Y CB 2.253 40.700 38.460 -0.022 0.000 1.207 73 Y HN 0.629 nan 8.280 nan 0.000 0.452 74 S N 0.892 116.647 115.700 0.091 0.000 2.655 74 S HA 0.132 4.602 4.470 -0.000 0.000 0.265 74 S C 0.675 175.269 174.600 -0.011 0.000 1.240 74 S CA -0.507 57.705 58.200 0.019 0.000 0.986 74 S CB 0.489 63.725 63.200 0.060 0.000 0.985 74 S HN 0.806 nan 8.310 nan 0.000 0.562 75 H N 0.314 119.425 119.070 0.068 0.000 2.545 75 H HA 0.092 4.648 4.556 -0.000 0.000 0.282 75 H C 0.577 175.931 175.328 0.043 0.000 1.020 75 H CA 0.858 56.936 56.048 0.050 0.000 1.243 75 H CB 0.176 29.959 29.762 0.035 0.000 1.377 75 H HN 0.627 nan 8.280 nan 0.000 0.581 76 E N 0.483 120.766 120.200 0.139 0.000 2.419 76 E HA 0.025 4.375 4.350 -0.000 0.000 0.190 76 E C -0.012 176.637 176.600 0.082 0.000 1.040 76 E CA -0.067 56.390 56.400 0.095 0.000 0.900 76 E CB 0.270 30.017 29.700 0.079 0.000 1.054 76 E HN 0.314 nan 8.360 nan 0.000 0.462 77 D N -0.395 120.061 120.400 0.094 0.000 3.077 77 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 77 D C -0.095 176.308 176.300 0.173 0.000 1.125 77 D CA 0.413 54.480 54.000 0.111 0.000 0.970 77 D CB -1.494 39.340 40.800 0.056 0.000 1.110 77 D HN 0.060 nan 8.370 nan 0.000 0.419 78 V N 1.167 121.164 119.914 0.138 0.000 2.572 78 V HA 0.020 4.140 4.120 -0.000 0.000 0.291 78 V C 1.269 177.426 176.094 0.106 0.000 1.039 78 V CA -0.384 61.981 62.300 0.108 0.000 1.055 78 V CB 1.549 33.410 31.823 0.064 0.000 0.969 78 V HN 0.481 nan 8.190 nan 0.000 0.482 79 C N 6.539 125.869 119.300 0.050 0.000 2.252 79 C HA 0.349 4.809 4.460 -0.000 0.000 0.342 79 C C 1.589 176.511 174.990 -0.114 0.000 1.110 79 C CA -0.363 58.559 59.018 -0.161 0.000 1.581 79 C CB -1.029 26.637 27.740 -0.122 0.000 2.087 79 C HN 0.797 nan 8.230 nan 0.000 0.500 80 V N 4.989 124.842 119.914 -0.102 0.000 2.667 80 V HA 0.081 4.201 4.120 -0.000 0.000 0.252 80 V C 0.466 176.615 176.094 0.091 0.000 1.065 80 V CA 1.214 63.513 62.300 -0.002 0.000 1.083 80 V CB -0.661 31.167 31.823 0.007 0.000 0.692 80 V HN 0.797 nan 8.190 nan 0.000 0.468 81 F N 0.024 119.886 119.950 -0.145 0.000 2.635 81 F HA 0.602 5.129 4.527 -0.000 0.000 0.314 81 F C -0.899 174.831 175.800 -0.117 0.000 1.119 81 F CA -1.164 56.777 58.000 -0.098 0.000 1.000 81 F CB 1.330 40.291 39.000 -0.066 0.000 1.278 81 F HN -0.207 nan 8.300 nan 0.000 0.446 82 K N 5.894 125.759 120.400 -0.891 0.000 2.525 82 K HA 0.784 5.104 4.320 -0.000 0.000 0.254 82 K C -1.739 174.376 176.600 -0.810 0.000 0.934 82 K CA -0.426 55.466 56.287 -0.658 0.000 0.802 82 K CB 1.732 34.044 32.500 -0.313 0.000 1.295 82 K HN 1.014 nan 8.250 nan 0.000 0.433 83 C N -0.256 118.755 119.300 -0.481 0.000 3.320 83 C HA 0.722 5.182 4.460 -0.000 0.000 0.335 83 C C -1.121 173.841 174.990 -0.047 0.000 1.430 83 C CA -0.816 58.049 59.018 -0.255 0.000 1.271 83 C CB 1.233 28.847 27.740 -0.209 0.000 1.609 83 C HN 0.743 nan 8.230 nan 0.000 0.457 84 S N 0.277 115.980 115.700 0.005 0.000 2.478 84 S HA 0.738 5.208 4.470 -0.000 0.000 0.312 84 S C -1.018 173.632 174.600 0.084 0.000 1.094 84 S CA -0.330 57.895 58.200 0.042 0.000 1.081 84 S CB 0.987 64.197 63.200 0.017 0.000 1.007 84 S HN 1.065 nan 8.310 nan 0.000 0.475 85 V N 5.428 125.406 119.914 0.107 0.000 2.347 85 V HA 0.596 4.716 4.120 -0.000 0.000 0.280 85 V C 0.347 176.489 176.094 0.080 0.000 1.021 85 V CA -0.389 61.994 62.300 0.138 0.000 0.847 85 V CB 0.888 32.841 31.823 0.218 0.000 0.990 85 V HN 0.992 nan 8.190 nan 0.000 0.444 86 S N 4.761 120.504 115.700 0.071 0.000 2.806 86 S HA 0.532 5.002 4.470 -0.000 0.000 0.315 86 S C 0.976 175.596 174.600 0.034 0.000 1.127 86 S CA -0.732 57.486 58.200 0.030 0.000 0.918 86 S CB 1.690 64.900 63.200 0.017 0.000 1.240 86 S HN 0.567 nan 8.310 nan 0.000 0.552 87 R N 0.368 120.863 120.500 -0.008 0.000 2.139 87 R HA -0.120 4.220 4.340 -0.000 0.000 0.243 87 R C 1.039 177.372 176.300 0.055 0.000 1.145 87 R CA 1.990 58.086 56.100 -0.007 0.000 0.976 87 R CB -0.391 29.876 30.300 -0.055 0.000 0.866 87 R HN 0.744 nan 8.270 nan 0.000 0.449 88 E N -0.456 119.772 120.200 0.047 0.000 2.435 88 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 88 E C -0.088 176.552 176.600 0.067 0.000 1.029 88 E CA 0.447 56.879 56.400 0.053 0.000 0.865 88 E CB 0.409 30.131 29.700 0.037 0.000 0.833 88 E HN 0.158 nan 8.360 nan 0.000 0.510 89 T N 2.424 117.029 114.554 0.084 0.000 2.888 89 T HA 0.034 4.384 4.350 -0.000 0.000 0.301 89 T C 0.194 174.950 174.700 0.094 0.000 1.001 89 T CA -0.147 62.011 62.100 0.096 0.000 1.147 89 T CB 0.563 69.510 68.868 0.131 0.000 0.931 89 T HN -0.048 nan 8.240 nan 0.000 0.541 90 E N 2.343 122.583 120.200 0.067 0.000 2.265 90 E HA 0.308 4.658 4.350 -0.000 0.000 0.272 90 E C 0.065 176.674 176.600 0.014 0.000 1.067 90 E CA -0.088 56.336 56.400 0.040 0.000 0.900 90 E CB 0.125 29.839 29.700 0.022 0.000 1.017 90 E HN 0.820 nan 8.360 nan 0.000 0.431 91 C N 0.661 119.952 119.300 -0.015 0.000 3.312 91 C HA 0.821 5.281 4.460 -0.000 0.000 0.332 91 C C -0.392 174.470 174.990 -0.214 0.000 1.340 91 C CA -0.972 57.939 59.018 -0.179 0.000 1.265 91 C CB 1.761 29.427 27.740 -0.123 0.000 1.563 91 C HN 0.575 nan 8.230 nan 0.000 0.471 92 S N 0.214 115.605 115.700 -0.515 0.000 2.543 92 S HA 0.579 5.049 4.470 -0.000 0.000 0.274 92 S C -0.920 173.501 174.600 -0.297 0.000 1.149 92 S CA -0.537 57.521 58.200 -0.236 0.000 0.866 92 S CB 1.440 64.565 63.200 -0.124 0.000 1.111 92 S HN 1.201 nan 8.310 nan 0.000 0.457 93 R N 2.238 122.759 120.500 0.035 0.000 2.638 93 R HA 0.350 4.690 4.340 -0.000 0.000 0.268 93 R C -1.183 175.029 176.300 -0.148 0.000 1.006 93 R CA 0.376 56.457 56.100 -0.032 0.000 1.088 93 R CB 0.102 30.321 30.300 -0.134 0.000 0.950 93 R HN 0.426 nan 8.270 nan 0.000 0.419 94 V N 5.257 125.037 119.914 -0.222 0.000 2.483 94 V HA 0.433 4.553 4.120 -0.000 0.000 0.297 94 V C 0.835 176.790 176.094 -0.231 0.000 1.027 94 V CA 0.183 62.371 62.300 -0.186 0.000 0.855 94 V CB 1.009 32.741 31.823 -0.152 0.000 0.995 94 V HN 1.207 nan 8.190 nan 0.000 0.424 95 G N 5.669 114.365 108.800 -0.173 0.000 2.581 95 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.291 95 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.291 95 G C 0.682 175.445 174.900 -0.228 0.000 1.277 95 G CA 0.902 45.906 45.100 -0.161 0.000 0.959 95 G HN 0.720 nan 8.290 nan 0.000 0.554 96 R N 0.748 121.133 120.500 -0.192 0.000 2.210 96 R HA 0.128 4.468 4.340 -0.000 0.000 0.203 96 R C 1.883 177.995 176.300 -0.313 0.000 1.010 96 R CA 1.564 57.554 56.100 -0.183 0.000 1.008 96 R CB 0.057 30.315 30.300 -0.070 0.000 0.923 96 R HN 0.749 nan 8.270 nan 0.000 0.469 97 Q N -0.786 118.784 119.800 -0.384 0.000 1.986 97 Q HA 0.282 4.622 4.340 -0.000 0.000 0.225 97 Q C -0.994 174.866 176.000 -0.233 0.000 0.836 97 Q CA -0.262 55.346 55.803 -0.324 0.000 1.008 97 Q CB 1.194 29.935 28.738 0.005 0.000 1.253 97 Q HN -0.117 nan 8.270 nan 0.000 0.415 98 S N 0.452 115.883 115.700 -0.448 0.000 2.634 98 S HA 0.817 5.287 4.470 -0.000 0.000 0.296 98 S C -1.607 172.966 174.600 -0.045 0.000 1.104 98 S CA -0.572 57.559 58.200 -0.115 0.000 0.920 98 S CB 1.566 64.699 63.200 -0.111 0.000 1.111 98 S HN 0.350 nan 8.310 nan 0.000 0.493 99 F N 1.373 121.323 119.950 -0.000 0.000 2.588 99 F HA 0.623 5.150 4.527 -0.000 0.000 0.318 99 F C -1.326 174.502 175.800 0.047 0.000 1.155 99 F CA -0.752 57.320 58.000 0.120 0.000 0.967 99 F CB 0.896 40.152 39.000 0.426 0.000 1.236 99 F HN 0.547 nan 8.300 nan 0.000 0.455 100 I N 6.729 127.047 120.570 -0.421 0.000 2.412 100 I HA 0.604 4.774 4.170 -0.000 0.000 0.296 100 I C -1.244 174.643 176.117 -0.383 0.000 0.987 100 I CA -0.585 60.534 61.300 -0.302 0.000 1.180 100 I CB 1.082 38.952 38.000 -0.218 0.000 1.340 100 I HN 0.516 nan 8.210 nan 0.000 0.455 101 I N 6.006 126.481 120.570 -0.157 0.000 2.498 101 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 101 I C -0.753 175.363 176.117 -0.001 0.000 1.032 101 I CA -0.371 60.911 61.300 -0.029 0.000 1.073 101 I CB 2.169 40.274 38.000 0.175 0.000 1.251 101 I HN 0.421 nan 8.210 nan 0.000 0.426 102 T N 7.376 121.942 114.554 0.020 0.000 2.815 102 T HA 0.662 5.012 4.350 -0.000 0.000 0.289 102 T C -0.501 174.239 174.700 0.066 0.000 1.000 102 T CA -0.432 61.686 62.100 0.030 0.000 0.958 102 T CB 0.718 69.587 68.868 0.002 0.000 0.944 102 T HN 0.263 nan 8.240 nan 0.000 0.442 103 L N 2.702 123.978 121.223 0.088 0.000 2.409 103 L HA 0.710 5.050 4.340 -0.000 0.000 0.272 103 L C 1.020 177.933 176.870 0.072 0.000 0.980 103 L CA -0.823 54.072 54.840 0.092 0.000 0.826 103 L CB 1.560 43.700 42.059 0.134 0.000 1.268 103 L HN 0.879 nan 8.230 nan 0.000 0.407 104 G N 1.628 110.459 108.800 0.051 0.000 2.566 104 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.280 104 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.280 104 G C 0.884 175.806 174.900 0.037 0.000 1.225 104 G CA 0.393 45.516 45.100 0.039 0.000 0.966 104 G HN 1.084 nan 8.290 nan 0.000 0.560 105 C N -0.367 118.954 119.300 0.035 0.000 2.594 105 C HA 0.475 4.935 4.460 -0.000 0.000 0.265 105 C C 0.862 175.884 174.990 0.054 0.000 1.351 105 C CA 0.061 59.101 59.018 0.037 0.000 1.744 105 C CB -1.238 26.520 27.740 0.030 0.000 1.890 105 C HN 0.597 nan 8.230 nan 0.000 0.551 106 N N 0.898 119.635 118.700 0.062 0.000 2.404 106 N HA 0.581 5.321 4.740 -0.000 0.000 0.297 106 N C -0.975 174.565 175.510 0.050 0.000 1.163 106 N CA 0.019 53.120 53.050 0.084 0.000 0.864 106 N CB 1.852 40.404 38.487 0.107 0.000 1.247 106 N HN 0.311 nan 8.380 nan 0.000 0.510 107 S N -0.239 115.474 115.700 0.022 0.000 2.536 107 S HA 0.649 5.119 4.470 -0.000 0.000 0.298 107 S C -0.698 173.851 174.600 -0.085 0.000 1.083 107 S CA -0.662 57.520 58.200 -0.030 0.000 0.995 107 S CB 1.796 64.967 63.200 -0.048 0.000 1.058 107 S HN 0.196 nan 8.310 nan 0.000 0.488 108 V N 2.816 122.631 119.914 -0.164 0.000 2.540 108 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 108 V C -0.924 175.031 176.094 -0.231 0.000 1.035 108 V CA -0.714 61.414 62.300 -0.286 0.000 0.873 108 V CB 1.638 33.055 31.823 -0.675 0.000 0.992 108 V HN 0.713 nan 8.190 nan 0.000 0.428 109 L N 6.583 127.686 121.223 -0.199 0.000 2.287 109 L HA 0.649 4.989 4.340 -0.000 0.000 0.287 109 L C -0.596 176.170 176.870 -0.172 0.000 1.022 109 L CA 0.224 54.972 54.840 -0.154 0.000 0.814 109 L CB 1.105 43.086 42.059 -0.129 0.000 1.217 109 L HN 0.539 nan 8.230 nan 0.000 0.420 110 I N 4.829 125.313 120.570 -0.143 0.000 2.321 110 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 110 I C -0.278 175.688 176.117 -0.252 0.000 0.998 110 I CA -0.399 60.743 61.300 -0.262 0.000 1.227 110 I CB 1.500 39.282 38.000 -0.363 0.000 1.368 110 I HN 0.620 nan 8.210 nan 0.000 0.466 111 Q N 6.553 126.183 119.800 -0.282 0.000 2.347 111 Q HA 0.436 4.776 4.340 -0.000 0.000 0.262 111 Q C -1.381 174.477 176.000 -0.237 0.000 0.980 111 Q CA -0.634 55.071 55.803 -0.162 0.000 0.867 111 Q CB 1.111 29.790 28.738 -0.099 0.000 1.242 111 Q HN 0.440 nan 8.270 nan 0.000 0.453 112 F N 1.408 121.316 119.950 -0.071 0.000 2.380 112 F HA 0.304 4.831 4.527 0.000 0.000 0.325 112 F C 1.369 177.182 175.800 0.021 0.000 1.136 112 F CA 0.216 58.199 58.000 -0.029 0.000 1.171 112 F CB 0.885 39.881 39.000 -0.007 0.000 1.230 112 F HN 0.800 nan 8.300 nan 0.000 0.554 113 A N 0.707 123.667 122.820 0.233 0.000 1.933 113 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 113 A C 0.970 178.654 177.584 0.167 0.000 1.175 113 A CA 1.937 54.072 52.037 0.163 0.000 0.628 113 A CB -0.869 18.225 19.000 0.157 0.000 0.814 113 A HN 0.749 nan 8.150 nan 0.000 0.444 114 T N -6.615 108.072 114.554 0.223 0.000 2.896 114 T HA 0.553 4.903 4.350 -0.000 0.000 0.297 114 T C -2.592 172.235 174.700 0.212 0.000 1.108 114 T CA -1.502 60.711 62.100 0.188 0.000 1.004 114 T CB 1.855 70.832 68.868 0.182 0.000 1.159 114 T HN -0.116 nan 8.240 nan 0.000 0.499 115 P HA -0.151 nan 4.420 nan 0.000 0.216 115 P C 1.395 178.815 177.300 0.201 0.000 1.150 115 P CA 1.011 64.217 63.100 0.177 0.000 0.837 115 P CB -0.133 31.644 31.700 0.127 0.000 0.786 116 H N 0.266 119.405 119.070 0.115 0.000 2.352 116 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 116 H C 1.271 176.660 175.328 0.101 0.000 1.097 116 H CA 1.876 57.983 56.048 0.099 0.000 1.311 116 H CB -0.426 29.392 29.762 0.092 0.000 1.377 116 H HN 0.020 nan 8.280 nan 0.000 0.504 117 D N 0.099 120.687 120.400 0.314 0.000 2.097 117 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 117 D C 2.132 178.307 176.300 -0.208 0.000 0.989 117 D CA 0.948 55.128 54.000 0.300 0.000 0.827 117 D CB -0.886 40.191 40.800 0.462 0.000 0.966 117 D HN 0.346 nan 8.370 nan 0.000 0.456 118 F N 1.429 121.102 119.950 -0.461 0.000 2.095 118 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 118 F C 2.286 177.816 175.800 -0.450 0.000 1.104 118 F CA 1.129 58.583 58.000 -0.910 0.000 1.232 118 F CB -0.520 38.170 39.000 -0.516 0.000 0.987 118 F HN -0.020 nan 8.300 nan 0.000 0.475 119 C N -0.418 118.649 119.300 -0.388 0.000 2.425 119 C HA -0.166 4.294 4.460 -0.000 0.000 0.277 119 C C 3.246 178.025 174.990 -0.350 0.000 1.280 119 C CA 1.544 60.353 59.018 -0.349 0.000 1.744 119 C CB -1.434 26.221 27.740 -0.142 0.000 1.989 119 C HN 0.711 nan 8.230 nan 0.000 0.491 120 S N -0.050 115.490 115.700 -0.267 0.000 2.348 120 S HA -0.199 4.271 4.470 -0.000 0.000 0.221 120 S C 1.679 176.223 174.600 -0.094 0.000 1.033 120 S CA 1.720 59.868 58.200 -0.087 0.000 1.010 120 S CB -0.551 62.755 63.200 0.177 0.000 0.891 120 S HN 0.588 nan 8.310 nan 0.000 0.442 121 F N 1.099 120.760 119.950 -0.480 0.000 2.065 121 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 121 F C 2.122 177.598 175.800 -0.541 0.000 1.112 121 F CA 2.168 59.770 58.000 -0.664 0.000 1.212 121 F CB -0.831 37.368 39.000 -1.335 0.000 0.975 121 F HN 0.364 nan 8.300 nan 0.000 0.476 122 Y N 1.737 121.511 120.300 -0.877 0.000 2.224 122 Y HA -0.227 4.323 4.550 -0.000 0.000 0.289 122 Y C 2.313 177.896 175.900 -0.527 0.000 1.146 122 Y CA 1.850 59.448 58.100 -0.836 0.000 1.182 122 Y CB -1.115 36.780 38.460 -0.942 0.000 0.983 122 Y HN 0.133 nan 8.280 nan 0.000 0.524 123 N N 0.312 118.793 118.700 -0.365 0.000 2.166 123 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 123 N C 1.983 177.330 175.510 -0.272 0.000 1.019 123 N CA 1.708 54.578 53.050 -0.301 0.000 0.856 123 N CB -0.468 37.898 38.487 -0.201 0.000 0.993 123 N HN 0.424 nan 8.380 nan 0.000 0.426 124 I N 0.129 120.529 120.570 -0.283 0.000 2.179 124 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 124 I C 1.757 177.697 176.117 -0.295 0.000 1.088 124 I CA 0.738 61.894 61.300 -0.239 0.000 1.357 124 I CB -0.182 37.703 38.000 -0.192 0.000 1.051 124 I HN 0.024 nan 8.210 nan 0.000 0.409 125 L N 0.654 121.601 121.223 -0.460 0.000 2.046 125 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 125 L C 2.416 179.152 176.870 -0.223 0.000 1.077 125 L CA 1.819 56.433 54.840 -0.377 0.000 0.747 125 L CB -0.685 41.055 42.059 -0.531 0.000 0.896 125 L HN 0.100 nan 8.230 nan 0.000 0.432 126 K N -1.300 118.942 120.400 -0.264 0.000 2.057 126 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 126 K C 1.989 178.504 176.600 -0.142 0.000 1.049 126 K CA 1.798 57.988 56.287 -0.162 0.000 0.931 126 K CB -0.376 31.958 32.500 -0.276 0.000 0.714 126 K HN 0.331 nan 8.250 nan 0.000 0.440 127 T N 0.814 115.272 114.554 -0.160 0.000 2.708 127 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 127 T C 2.134 176.757 174.700 -0.130 0.000 1.037 127 T CA 1.323 63.346 62.100 -0.129 0.000 1.146 127 T CB -0.435 68.365 68.868 -0.114 0.000 0.865 127 T HN 0.311 nan 8.240 nan 0.000 0.435 128 C N 1.349 120.569 119.300 -0.133 0.000 2.422 128 C HA 0.021 4.481 4.460 -0.000 0.000 0.279 128 C C 2.571 177.481 174.990 -0.133 0.000 1.305 128 C CA 0.406 59.356 59.018 -0.113 0.000 1.757 128 C CB -1.069 26.613 27.740 -0.097 0.000 1.962 128 C HN 0.517 nan 8.230 nan 0.000 0.499 129 R N 0.335 120.723 120.500 -0.186 0.000 2.317 129 R HA 0.237 4.577 4.340 -0.000 0.000 0.208 129 R C 1.588 177.599 176.300 -0.483 0.000 0.914 129 R CA 0.707 56.636 56.100 -0.286 0.000 1.060 129 R CB -0.073 30.071 30.300 -0.260 0.000 1.015 129 R HN 0.544 nan 8.270 nan 0.000 0.498 130 G N 0.945 109.537 108.800 -0.347 0.000 2.141 130 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.242 130 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.242 130 G C -0.152 174.610 174.900 -0.231 0.000 0.982 130 G CA 0.082 45.025 45.100 -0.262 0.000 0.662 130 G HN 0.496 nan 8.290 nan 0.000 0.527 131 H N 0.000 119.031 119.070 -0.065 0.000 2.539 131 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 131 H CA 0.000 56.005 56.048 -0.071 0.000 1.023 131 H CB 0.000 29.709 29.762 -0.088 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496