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 1vos_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 0.000 177.311 177.300 0.019 0.000 1.155 2 P CA 0.000 63.109 63.100 0.015 0.000 0.800 2 P CB 0.000 31.708 31.700 0.013 0.000 0.726 3 K N -0.192 120.222 120.400 0.024 0.000 1.884 3 K HA 0.514 4.834 4.320 0.000 0.000 0.250 3 K C -0.649 175.977 176.600 0.042 0.000 1.009 3 K CA -0.963 55.343 56.287 0.032 0.000 0.925 3 K CB 0.479 32.999 32.500 0.034 0.000 1.839 3 K HN -0.370 nan 8.250 nan 0.000 0.735 4 K N 1.954 122.391 120.400 0.062 0.000 1.985 4 K HA 0.059 4.379 4.320 0.000 0.000 0.234 4 K C -0.916 175.725 176.600 0.067 0.000 1.140 4 K CA 0.161 56.501 56.287 0.088 0.000 1.141 4 K CB -0.574 32.016 32.500 0.149 0.000 1.165 4 K HN 0.183 nan 8.250 nan 0.000 0.301 5 V N 5.383 125.316 119.914 0.032 0.000 2.180 5 V HA 0.160 4.280 4.120 0.000 0.000 0.265 5 V C 0.604 176.681 176.094 -0.028 0.000 1.214 5 V CA -0.529 61.775 62.300 0.005 0.000 1.130 5 V CB -0.735 31.089 31.823 0.003 0.000 1.266 5 V HN 0.504 nan 8.190 nan 0.000 0.473 6 L N 1.892 123.082 121.223 -0.055 0.000 2.553 6 L HA 0.395 4.735 4.340 0.000 0.000 0.185 6 L C 0.857 177.644 176.870 -0.138 0.000 1.137 6 L CA 0.125 54.888 54.840 -0.128 0.000 0.919 6 L CB 0.122 42.049 42.059 -0.221 0.000 1.560 6 L HN 0.410 nan 8.230 nan 0.000 0.515 7 T N -0.366 114.073 114.554 -0.190 0.000 4.076 7 T HA 0.223 4.573 4.350 0.000 0.000 0.222 7 T C 0.090 174.680 174.700 -0.184 0.000 1.008 7 T CA -0.461 61.547 62.100 -0.153 0.000 1.486 7 T CB 0.444 69.242 68.868 -0.118 0.000 0.828 7 T HN 0.755 nan 8.240 nan 0.000 0.625 8 G N 0.650 109.320 108.800 -0.216 0.000 2.667 8 G HA2 0.504 4.464 3.960 0.000 0.000 0.250 8 G HA3 0.504 4.464 3.960 0.000 0.000 0.250 8 G C -0.501 174.327 174.900 -0.121 0.000 1.212 8 G CA -0.265 44.714 45.100 -0.202 0.000 0.874 8 G HN 0.442 nan 8.290 nan 0.000 0.561 9 V N 1.081 120.942 119.914 -0.088 0.000 2.398 9 V HA 0.170 4.290 4.120 0.000 0.000 0.282 9 V C 0.219 176.303 176.094 -0.016 0.000 1.014 9 V CA -0.739 61.535 62.300 -0.044 0.000 0.838 9 V CB 1.290 33.088 31.823 -0.041 0.000 1.018 9 V HN 0.592 nan 8.190 nan 0.000 0.432 10 V N 5.729 125.646 119.914 0.004 0.000 2.617 10 V HA 0.047 4.167 4.120 0.000 0.000 0.304 10 V C 1.223 177.333 176.094 0.026 0.000 1.040 10 V CA 1.183 63.499 62.300 0.026 0.000 1.149 10 V CB 1.064 32.928 31.823 0.070 0.000 0.914 10 V HN 0.868 nan 8.190 nan 0.000 0.487 11 V N 0.937 120.867 119.914 0.027 0.000 3.431 11 V HA 0.424 4.544 4.120 0.000 0.000 0.255 11 V C 0.536 176.643 176.094 0.022 0.000 1.403 11 V CA 0.711 63.026 62.300 0.025 0.000 1.101 11 V CB 0.775 32.617 31.823 0.031 0.000 0.891 11 V HN 0.715 nan 8.190 nan 0.000 0.446 12 S N -0.008 115.707 115.700 0.025 0.000 2.599 12 S HA 0.741 5.211 4.470 0.000 0.000 0.287 12 S C -2.034 172.581 174.600 0.025 0.000 1.105 12 S CA -0.187 58.025 58.200 0.020 0.000 0.899 12 S CB 2.087 65.297 63.200 0.017 0.000 1.100 12 S HN 0.640 nan 8.310 nan 0.000 0.482 13 D N 0.378 120.790 120.400 0.020 0.000 2.803 13 D HA 0.563 5.203 4.640 0.000 0.000 0.218 13 D C -0.336 175.974 176.300 0.016 0.000 1.245 13 D CA -0.343 53.670 54.000 0.022 0.000 0.821 13 D CB 2.001 42.815 40.800 0.024 0.000 1.626 13 D HN 0.483 nan 8.370 nan 0.000 0.487 14 K N 1.116 121.526 120.400 0.018 0.000 2.503 14 K HA 0.319 4.639 4.320 0.000 0.000 0.153 14 K C -0.653 175.957 176.600 0.016 0.000 1.954 14 K CA 0.461 56.757 56.287 0.015 0.000 1.268 14 K CB 0.264 32.772 32.500 0.013 0.000 2.075 14 K HN 0.484 nan 8.250 nan 0.000 0.552 15 M N 1.082 120.695 119.600 0.021 0.000 2.761 15 M HA 0.429 4.909 4.480 0.000 0.000 0.305 15 M C -0.831 175.485 176.300 0.026 0.000 1.235 15 M CA -0.988 54.326 55.300 0.023 0.000 0.850 15 M CB 1.911 34.527 32.600 0.026 0.000 1.744 15 M HN -0.127 nan 8.290 nan 0.000 0.480 16 Q N 1.397 121.214 119.800 0.028 0.000 2.255 16 Q HA 0.048 4.388 4.340 0.000 0.000 0.280 16 Q C -0.536 175.489 176.000 0.042 0.000 1.068 16 Q CA 0.623 56.445 55.803 0.032 0.000 0.911 16 Q CB 0.120 28.879 28.738 0.034 0.000 1.157 16 Q HN 0.494 nan 8.270 nan 0.000 0.380 17 K N 0.469 120.886 120.400 0.028 0.000 3.069 17 K HA -0.168 4.152 4.320 0.000 0.000 0.267 17 K C -0.867 175.759 176.600 0.043 0.000 1.082 17 K CA 0.771 57.068 56.287 0.017 0.000 0.782 17 K CB -1.640 30.918 32.500 0.096 0.000 1.230 17 K HN 0.551 nan 8.250 nan 0.000 0.488 18 T N 0.616 115.192 114.554 0.037 0.000 2.906 18 T HA 0.517 4.867 4.350 0.000 0.000 0.302 18 T C -0.501 174.221 174.700 0.037 0.000 1.002 18 T CA -0.594 61.533 62.100 0.045 0.000 0.988 18 T CB 1.732 70.627 68.868 0.044 0.000 0.972 18 T HN 0.212 nan 8.240 nan 0.000 0.447 19 V N 0.412 120.349 119.914 0.039 0.000 2.851 19 V HA 0.712 4.832 4.120 0.000 0.000 0.307 19 V C -0.194 175.923 176.094 0.038 0.000 1.129 19 V CA -0.996 61.327 62.300 0.037 0.000 0.932 19 V CB 1.732 33.581 31.823 0.042 0.000 1.024 19 V HN 0.683 nan 8.190 nan 0.000 0.426 20 T N 3.949 118.525 114.554 0.037 0.000 2.794 20 T HA 0.577 4.927 4.350 0.000 0.000 0.296 20 T C 0.319 175.041 174.700 0.036 0.000 0.949 20 T CA -0.127 61.998 62.100 0.041 0.000 1.101 20 T CB 1.133 70.026 68.868 0.041 0.000 0.905 20 T HN 0.767 nan 8.240 nan 0.000 0.516 21 V N 3.258 123.194 119.914 0.037 0.000 3.463 21 V HA 0.716 4.836 4.120 0.000 0.000 0.302 21 V C -0.312 175.794 176.094 0.020 0.000 1.097 21 V CA -1.032 61.276 62.300 0.014 0.000 1.003 21 V CB 1.465 33.282 31.823 -0.010 0.000 1.229 21 V HN 0.669 nan 8.190 nan 0.000 0.444 22 L N 0.816 122.027 121.223 -0.020 0.000 2.562 22 L HA 0.734 5.074 4.340 0.000 0.000 0.266 22 L C -1.191 175.613 176.870 -0.110 0.000 0.949 22 L CA 0.037 54.852 54.840 -0.042 0.000 0.879 22 L CB 1.834 43.879 42.059 -0.025 0.000 1.278 22 L HN 0.428 nan 8.230 nan 0.000 0.404 23 V N 3.952 123.779 119.914 -0.145 0.000 2.789 23 V HA 0.472 4.592 4.120 0.000 0.000 0.311 23 V C 0.270 176.238 176.094 -0.211 0.000 1.073 23 V CA -0.454 61.705 62.300 -0.234 0.000 0.921 23 V CB 1.867 33.419 31.823 -0.451 0.000 1.009 23 V HN 0.845 nan 8.190 nan 0.000 0.426 24 E N 2.317 122.397 120.200 -0.200 0.000 2.501 24 E HA 0.163 4.513 4.350 0.000 0.000 0.200 24 E C 0.960 177.443 176.600 -0.195 0.000 1.016 24 E CA -0.287 56.003 56.400 -0.184 0.000 0.921 24 E CB 0.367 29.984 29.700 -0.139 0.000 1.034 24 E HN 0.528 nan 8.360 nan 0.000 0.468 25 R N 2.007 122.379 120.500 -0.213 0.000 3.152 25 R HA 0.003 4.343 4.340 0.000 0.000 0.209 25 R C -0.429 175.705 176.300 -0.276 0.000 1.649 25 R CA 0.090 56.079 56.100 -0.185 0.000 1.185 25 R CB -0.099 30.100 30.300 -0.168 0.000 1.258 25 R HN 0.194 nan 8.270 nan 0.000 0.656 26 Q N 1.874 121.463 119.800 -0.352 0.000 2.177 26 Q HA 0.431 4.771 4.340 0.000 0.000 0.183 26 Q C -0.836 174.820 176.000 -0.572 0.000 1.040 26 Q CA -0.194 55.195 55.803 -0.690 0.000 1.089 26 Q CB 0.556 29.043 28.738 -0.418 0.000 1.130 26 Q HN 0.436 nan 8.270 nan 0.000 0.575 27 F N -2.334 117.629 119.950 0.022 0.000 2.635 27 F HA 0.537 5.064 4.527 0.000 0.000 0.314 27 F C -2.886 172.940 175.800 0.043 0.000 1.119 27 F CA -2.617 55.399 58.000 0.028 0.000 1.000 27 F CB 0.135 39.151 39.000 0.027 0.000 1.278 27 F HN 0.301 nan 8.300 nan 0.000 0.446 28 P HA 0.197 nan 4.420 nan 0.000 0.279 28 P C -1.239 176.209 177.300 0.248 0.000 1.276 28 P CA -0.122 63.106 63.100 0.215 0.000 0.801 28 P CB 1.187 32.981 31.700 0.156 0.000 1.127 29 H N 1.096 120.270 119.070 0.172 0.000 2.458 29 H HA 0.188 4.744 4.556 0.000 0.000 0.330 29 H C -1.677 173.758 175.328 0.178 0.000 1.111 29 H CA -2.115 54.048 56.048 0.191 0.000 1.245 29 H CB 1.583 31.497 29.762 0.254 0.000 1.456 29 H HN 0.164 nan 8.280 nan 0.000 0.488 30 P HA -0.218 nan 4.420 nan 0.000 0.212 30 P C 1.558 178.967 177.300 0.182 0.000 1.178 30 P CA 0.710 63.860 63.100 0.082 0.000 0.915 30 P CB 0.375 32.028 31.700 -0.079 0.000 0.788 31 L N -1.889 119.500 121.223 0.276 0.000 2.642 31 L HA -0.069 4.271 4.340 0.000 0.000 0.236 31 L C 1.247 177.728 176.870 -0.649 0.000 1.169 31 L CA 1.455 56.172 54.840 -0.205 0.000 0.851 31 L CB -1.150 40.696 42.059 -0.354 0.000 0.968 31 L HN -0.026 nan 8.230 nan 0.000 0.453 32 Y N -3.067 117.331 120.300 0.163 0.000 2.540 32 Y HA 0.370 4.920 4.550 0.000 0.000 0.257 32 Y C 1.963 177.907 175.900 0.074 0.000 1.090 32 Y CA 0.050 58.186 58.100 0.059 0.000 1.242 32 Y CB -0.119 38.327 38.460 -0.023 0.000 1.325 32 Y HN 0.003 nan 8.280 nan 0.000 0.544 33 G N 1.751 110.669 108.800 0.197 0.000 3.922 33 G HA2 -0.516 3.444 3.960 0.000 0.000 0.227 33 G HA3 -0.516 3.444 3.960 0.000 0.000 0.227 33 G C 0.795 175.771 174.900 0.126 0.000 1.833 33 G CA 1.371 46.550 45.100 0.133 0.000 1.954 33 G HN 0.476 nan 8.290 nan 0.000 0.832 34 K N 1.272 121.742 120.400 0.117 0.000 2.542 34 K HA 0.410 4.730 4.320 0.000 0.000 0.276 34 K C 0.137 176.793 176.600 0.093 0.000 0.963 34 K CA 0.325 56.664 56.287 0.087 0.000 0.975 34 K CB 0.627 33.171 32.500 0.073 0.000 0.901 34 K HN 0.656 nan 8.250 nan 0.000 0.506 35 V N 3.519 123.472 119.914 0.064 0.000 2.850 35 V HA 0.465 4.585 4.120 0.000 0.000 0.315 35 V C 0.862 176.973 176.094 0.028 0.000 1.064 35 V CA -0.309 62.024 62.300 0.055 0.000 0.979 35 V CB 0.770 32.615 31.823 0.037 0.000 1.039 35 V HN 0.991 nan 8.190 nan 0.000 0.452 36 I N -0.685 119.891 120.570 0.011 0.000 2.794 36 I HA 0.620 4.790 4.170 0.000 0.000 0.300 36 I C -0.196 175.894 176.117 -0.044 0.000 0.625 36 I CA -0.571 60.724 61.300 -0.009 0.000 3.000 36 I CB 0.729 38.729 38.000 0.000 0.000 1.552 36 I HN 0.534 nan 8.210 nan 0.000 0.526 37 K N 0.686 121.050 120.400 -0.060 0.000 2.579 37 K HA 0.500 4.820 4.320 0.000 0.000 0.257 37 K C -1.069 175.451 176.600 -0.133 0.000 0.950 37 K CA -0.518 55.700 56.287 -0.115 0.000 0.862 37 K CB 2.267 34.719 32.500 -0.080 0.000 1.317 37 K HN 0.515 nan 8.250 nan 0.000 0.436 38 R N 2.465 122.800 120.500 -0.274 0.000 2.442 38 R HA 0.078 4.418 4.340 0.000 0.000 0.312 38 R C -1.229 174.807 176.300 -0.440 0.000 0.869 38 R CA 0.118 56.069 56.100 -0.248 0.000 1.043 38 R CB 0.248 30.489 30.300 -0.098 0.000 1.433 38 R HN 0.596 nan 8.270 nan 0.000 0.634 39 S N 0.926 116.396 115.700 -0.383 0.000 2.485 39 S HA 0.293 4.763 4.470 0.000 0.000 0.312 39 S C 0.109 174.650 174.600 -0.097 0.000 1.102 39 S CA -0.626 57.402 58.200 -0.287 0.000 1.066 39 S CB 0.711 63.749 63.200 -0.270 0.000 1.102 39 S HN 0.173 nan 8.310 nan 0.000 0.519 40 K N 2.469 122.903 120.400 0.056 0.000 2.440 40 K HA 0.083 4.403 4.320 0.000 0.000 0.270 40 K C 0.347 177.034 176.600 0.145 0.000 0.980 40 K CA -0.043 56.300 56.287 0.093 0.000 0.953 40 K CB 0.483 33.058 32.500 0.125 0.000 0.925 40 K HN 0.568 nan 8.250 nan 0.000 0.497 41 K N 1.589 122.045 120.400 0.093 0.000 2.414 41 K HA 0.010 4.330 4.320 0.000 0.000 0.272 41 K C -0.624 176.084 176.600 0.179 0.000 0.993 41 K CA 0.499 56.862 56.287 0.127 0.000 0.964 41 K CB 0.212 32.783 32.500 0.118 0.000 0.925 41 K HN 0.299 nan 8.250 nan 0.000 0.487 42 Y N 1.200 121.486 120.300 -0.023 0.000 2.549 42 Y HA 0.534 5.084 4.550 0.000 0.000 0.339 42 Y C -0.156 175.730 175.900 -0.023 0.000 1.053 42 Y CA -0.905 57.178 58.100 -0.027 0.000 1.105 42 Y CB 1.436 39.827 38.460 -0.115 0.000 1.258 42 Y HN 0.276 nan 8.280 nan 0.000 0.478 43 L N 1.804 123.105 121.223 0.130 0.000 2.482 43 L HA 0.842 5.182 4.340 0.000 0.000 0.263 43 L C -0.746 176.234 176.870 0.183 0.000 0.957 43 L CA -0.788 54.120 54.840 0.113 0.000 0.836 43 L CB 2.055 44.180 42.059 0.111 0.000 1.324 43 L HN 0.753 nan 8.230 nan 0.000 0.406 44 A N 0.650 123.546 122.820 0.127 0.000 2.486 44 A HA 0.731 5.051 4.320 0.000 0.000 0.277 44 A C -1.528 176.197 177.584 0.235 0.000 1.282 44 A CA -0.410 51.785 52.037 0.264 0.000 0.784 44 A CB 1.386 20.368 19.000 -0.029 0.000 1.350 44 A HN 0.776 nan 8.150 nan 0.000 0.454 45 H N -0.322 118.838 119.070 0.151 0.000 2.505 45 H HA 0.529 5.085 4.556 0.000 0.000 0.355 45 H C -1.201 174.135 175.328 0.015 0.000 1.179 45 H CA -0.046 56.048 56.048 0.078 0.000 1.343 45 H CB 1.169 30.978 29.762 0.079 0.000 1.501 45 H HN 0.422 nan 8.280 nan 0.000 0.569 46 D N 3.803 123.720 120.400 -0.806 0.000 2.493 46 D HA 0.210 4.850 4.640 0.000 0.000 0.235 46 D C -1.899 174.041 176.300 -0.600 0.000 1.117 46 D CA -2.338 51.362 54.000 -0.500 0.000 0.930 46 D CB 0.986 41.654 40.800 -0.220 0.000 1.010 46 D HN 0.398 nan 8.370 nan 0.000 0.514 47 P HA -0.146 nan 4.420 nan 0.000 0.208 47 P C 1.033 178.369 177.300 0.060 0.000 1.189 47 P CA 1.020 64.116 63.100 -0.006 0.000 0.931 47 P CB 0.343 32.088 31.700 0.076 0.000 0.783 48 E N -0.745 119.547 120.200 0.153 0.000 2.427 48 E HA -0.110 4.240 4.350 0.000 0.000 0.196 48 E C -0.375 176.263 176.600 0.063 0.000 1.028 48 E CA 0.133 56.600 56.400 0.111 0.000 0.864 48 E CB -0.164 29.602 29.700 0.111 0.000 0.813 48 E HN 0.055 nan 8.360 nan 0.000 0.514 49 E N 0.002 120.244 120.200 0.070 0.000 2.302 49 E HA -0.230 4.120 4.350 0.000 0.000 0.186 49 E C 0.023 176.634 176.600 0.018 0.000 1.444 49 E CA 0.747 57.167 56.400 0.033 0.000 0.671 49 E CB -0.921 28.787 29.700 0.014 0.000 1.122 49 E HN 0.372 nan 8.360 nan 0.000 0.366 50 K N -0.807 119.607 120.400 0.023 0.000 2.706 50 K HA 0.019 4.339 4.320 0.000 0.000 0.179 50 K C -0.202 176.318 176.600 -0.133 0.000 1.768 50 K CA -0.154 56.073 56.287 -0.099 0.000 1.281 50 K CB 0.337 32.709 32.500 -0.214 0.000 1.819 50 K HN 0.054 nan 8.250 nan 0.000 0.602 51 Y N 3.177 123.457 120.300 -0.033 0.000 2.865 51 Y HA -0.137 4.413 4.550 0.000 0.000 0.338 51 Y C 0.898 176.783 175.900 -0.024 0.000 1.269 51 Y CA 0.943 59.025 58.100 -0.029 0.000 1.585 51 Y CB 0.209 38.648 38.460 -0.035 0.000 1.224 51 Y HN 0.024 nan 8.280 nan 0.000 0.554 52 K N 1.144 121.581 120.400 0.062 0.000 1.797 52 K HA 0.387 4.707 4.320 0.000 0.000 0.307 52 K C -1.216 175.403 176.600 0.032 0.000 0.922 52 K CA -1.238 55.072 56.287 0.039 0.000 0.513 52 K CB 0.260 32.762 32.500 0.004 0.000 3.368 52 K HN 0.246 nan 8.250 nan 0.000 1.198 53 L N 2.159 123.388 121.223 0.011 0.000 2.525 53 L HA 0.197 4.537 4.340 0.000 0.000 0.278 53 L C 0.156 177.030 176.870 0.007 0.000 1.218 53 L CA 1.610 56.454 54.840 0.007 0.000 0.878 53 L CB -0.296 41.762 42.059 -0.001 0.000 1.127 53 L HN 0.658 nan 8.230 nan 0.000 0.492 54 G N 4.098 112.904 108.800 0.010 0.000 2.392 54 G HA2 -0.198 3.762 3.960 0.000 0.000 0.256 54 G HA3 -0.198 3.762 3.960 0.000 0.000 0.256 54 G C -0.454 174.458 174.900 0.019 0.000 0.920 54 G CA 0.224 45.329 45.100 0.008 0.000 1.316 54 G HN 0.813 nan 8.290 nan 0.000 0.416 55 D N 0.588 121.008 120.400 0.033 0.000 2.445 55 D HA 0.204 4.844 4.640 0.000 0.000 0.236 55 D C -0.034 176.289 176.300 0.039 0.000 1.315 55 D CA -0.333 53.705 54.000 0.063 0.000 0.924 55 D CB 1.475 42.358 40.800 0.139 0.000 1.447 55 D HN 0.214 nan 8.370 nan 0.000 0.532 56 V N 2.343 122.267 119.914 0.016 0.000 2.258 56 V HA 0.205 4.325 4.120 0.000 0.000 0.258 56 V C 0.737 176.824 176.094 -0.012 0.000 1.121 56 V CA -0.512 61.779 62.300 -0.015 0.000 0.942 56 V CB 0.545 32.353 31.823 -0.024 0.000 1.170 56 V HN 0.307 nan 8.190 nan 0.000 0.487 57 V N 1.217 121.118 119.914 -0.022 0.000 2.881 57 V HA 0.664 4.784 4.120 0.000 0.000 0.316 57 V C -0.139 175.908 176.094 -0.079 0.000 1.070 57 V CA -1.008 61.276 62.300 -0.026 0.000 0.976 57 V CB 2.056 33.876 31.823 -0.005 0.000 1.038 57 V HN 0.658 nan 8.190 nan 0.000 0.446 58 E N 2.662 122.825 120.200 -0.063 0.000 2.227 58 E HA 0.511 4.861 4.350 0.000 0.000 0.282 58 E C -0.777 175.774 176.600 -0.082 0.000 1.015 58 E CA -0.618 55.737 56.400 -0.074 0.000 0.823 58 E CB 1.662 31.337 29.700 -0.041 0.000 1.081 58 E HN 0.545 nan 8.360 nan 0.000 0.396 59 I N 1.727 122.237 120.570 -0.101 0.000 3.861 59 I HA 0.512 4.682 4.170 0.000 0.000 0.262 59 I C 0.074 176.210 176.117 0.031 0.000 1.269 59 I CA -0.986 60.273 61.300 -0.067 0.000 1.140 59 I CB 0.667 38.566 38.000 -0.168 0.000 1.424 59 I HN 0.463 nan 8.210 nan 0.000 0.527 60 I N 0.766 121.432 120.570 0.160 0.000 2.771 60 I HA 0.150 4.320 4.170 0.000 0.000 0.291 60 I C -0.316 175.996 176.117 0.325 0.000 1.527 60 I CA -0.290 61.133 61.300 0.205 0.000 1.024 60 I CB 2.063 40.127 38.000 0.106 0.000 1.388 60 I HN 0.727 nan 8.210 nan 0.000 0.447 61 E N 3.446 123.797 120.200 0.252 0.000 2.438 61 E HA 0.316 4.666 4.350 0.000 0.000 0.261 61 E C -0.413 176.188 176.600 0.000 0.000 1.103 61 E CA 0.452 56.892 56.400 0.065 0.000 0.959 61 E CB 0.758 30.470 29.700 0.021 0.000 0.958 61 E HN 0.684 nan 8.360 nan 0.000 0.447 62 S N 2.902 118.540 115.700 -0.104 0.000 2.929 62 S HA 0.399 4.869 4.470 0.000 0.000 0.311 62 S C -0.900 173.638 174.600 -0.103 0.000 1.213 62 S CA -1.135 57.021 58.200 -0.073 0.000 0.908 62 S CB 0.976 64.145 63.200 -0.051 0.000 1.287 62 S HN 0.546 nan 8.310 nan 0.000 0.594 63 R N 1.362 121.811 120.500 -0.086 0.000 2.349 63 R HA 0.450 4.790 4.340 0.000 0.000 0.299 63 R C -2.897 173.338 176.300 -0.108 0.000 1.027 63 R CA -1.748 54.301 56.100 -0.085 0.000 0.958 63 R CB 0.073 30.336 30.300 -0.062 0.000 1.047 63 R HN 0.431 nan 8.270 nan 0.000 0.468 64 P HA -0.083 nan 4.420 nan 0.000 0.257 64 P C 0.098 177.335 177.300 -0.104 0.000 1.162 64 P CA 0.446 63.482 63.100 -0.106 0.000 0.762 64 P CB 0.249 31.900 31.700 -0.081 0.000 0.753 65 I N 1.699 122.195 120.570 -0.124 0.000 2.703 65 I HA -0.094 4.076 4.170 0.000 0.000 0.259 65 I C 1.497 177.561 176.117 -0.088 0.000 1.151 65 I CA 1.408 62.622 61.300 -0.142 0.000 1.470 65 I CB -0.166 37.692 38.000 -0.237 0.000 1.112 65 I HN 0.440 nan 8.210 nan 0.000 0.437 66 S N -1.773 113.888 115.700 -0.066 0.000 5.515 66 S HA 0.400 4.870 4.470 0.000 0.000 0.145 66 S C -0.408 174.171 174.600 -0.035 0.000 1.350 66 S CA -0.802 57.375 58.200 -0.037 0.000 1.034 66 S CB 1.265 64.456 63.200 -0.016 0.000 2.011 66 S HN -0.047 nan 8.310 nan 0.000 0.655 67 K N 0.554 120.941 120.400 -0.022 0.000 2.523 67 K HA 0.643 4.963 4.320 0.000 0.000 0.257 67 K C -1.144 175.449 176.600 -0.011 0.000 0.932 67 K CA -0.709 55.565 56.287 -0.022 0.000 0.812 67 K CB 2.089 34.581 32.500 -0.013 0.000 1.326 67 K HN 0.591 nan 8.250 nan 0.000 0.433 68 R N 1.683 122.171 120.500 -0.019 0.000 3.422 68 R HA -0.220 4.120 4.340 0.000 0.000 0.267 68 R C -1.349 174.966 176.300 0.025 0.000 1.074 68 R CA 1.098 57.198 56.100 -0.000 0.000 0.718 68 R CB -0.833 29.476 30.300 0.015 0.000 1.157 68 R HN 0.579 nan 8.270 nan 0.000 0.440 69 K N 0.183 120.577 120.400 -0.011 0.000 2.589 69 K HA 0.278 4.598 4.320 0.000 0.000 0.298 69 K C -1.582 174.956 176.600 -0.104 0.000 1.136 69 K CA -0.602 55.699 56.287 0.023 0.000 1.020 69 K CB 0.698 33.238 32.500 0.067 0.000 1.345 69 K HN 0.227 nan 8.250 nan 0.000 0.478 70 R N 3.412 123.737 120.500 -0.292 0.000 2.627 70 R HA 0.412 4.752 4.340 0.000 0.000 0.251 70 R C -1.460 174.394 176.300 -0.743 0.000 1.524 70 R CA -0.260 55.567 56.100 -0.456 0.000 1.606 70 R CB 0.291 30.304 30.300 -0.478 0.000 1.396 70 R HN 0.281 nan 8.270 nan 0.000 0.724 71 F N -0.713 119.254 119.950 0.029 0.000 2.692 71 F HA 0.615 5.142 4.527 0.000 0.000 0.320 71 F C -0.088 175.747 175.800 0.057 0.000 1.123 71 F CA -0.993 57.033 58.000 0.043 0.000 0.961 71 F CB 1.811 40.843 39.000 0.055 0.000 1.383 71 F HN -0.198 nan 8.300 nan 0.000 0.483 72 R N 0.864 121.529 120.500 0.275 0.000 2.531 72 R HA 0.538 4.878 4.340 0.000 0.000 0.293 72 R C -1.954 174.391 176.300 0.075 0.000 1.124 72 R CA -0.650 55.546 56.100 0.161 0.000 0.945 72 R CB 2.097 32.465 30.300 0.113 0.000 1.195 72 R HN 0.346 nan 8.270 nan 0.000 0.433 73 V N 5.853 125.758 119.914 -0.014 0.000 2.470 73 V HA 0.182 4.302 4.120 0.000 0.000 0.276 73 V C 0.851 176.921 176.094 -0.040 0.000 1.040 73 V CA 0.299 62.517 62.300 -0.138 0.000 1.008 73 V CB 0.528 32.061 31.823 -0.482 0.000 0.990 73 V HN 0.704 nan 8.190 nan 0.000 0.477 74 L N 3.345 124.563 121.223 -0.009 0.000 3.794 74 L HA 0.450 4.790 4.340 0.000 0.000 0.185 74 L C 0.980 177.876 176.870 0.043 0.000 1.179 74 L CA -0.823 54.038 54.840 0.035 0.000 0.903 74 L CB -0.334 41.745 42.059 0.034 0.000 1.582 74 L HN 0.296 nan 8.230 nan 0.000 0.677 75 R N 1.551 122.068 120.500 0.027 0.000 2.740 75 R HA 0.235 4.575 4.340 0.000 0.000 0.263 75 R C -0.753 175.571 176.300 0.040 0.000 0.997 75 R CA 0.356 56.472 56.100 0.028 0.000 1.108 75 R CB 0.294 30.602 30.300 0.013 0.000 0.969 75 R HN 0.246 nan 8.270 nan 0.000 0.431 76 L N 2.508 123.756 121.223 0.042 0.000 2.482 76 L HA 0.301 4.641 4.340 0.000 0.000 0.269 76 L C -0.624 176.263 176.870 0.030 0.000 0.967 76 L CA -0.526 54.346 54.840 0.054 0.000 0.851 76 L CB 1.752 43.857 42.059 0.075 0.000 1.242 76 L HN 0.467 nan 8.230 nan 0.000 0.404 77 V N 2.598 122.525 119.914 0.021 0.000 4.822 77 V HA 0.146 4.266 4.120 0.000 0.000 0.163 77 V C 0.442 176.541 176.094 0.008 0.000 0.972 77 V CA 0.269 62.574 62.300 0.009 0.000 1.430 77 V CB 0.214 32.037 31.823 0.000 0.000 2.168 77 V HN 0.811 nan 8.190 nan 0.000 0.434 78 E N 1.831 122.032 120.200 0.002 0.000 2.467 78 E HA 0.229 4.579 4.350 0.000 0.000 0.321 78 E C 0.075 176.679 176.600 0.007 0.000 1.388 78 E CA 0.124 56.524 56.400 -0.000 0.000 1.508 78 E CB 0.301 29.996 29.700 -0.008 0.000 1.250 78 E HN 0.288 nan 8.360 nan 0.000 0.500 79 S N 0.311 116.020 115.700 0.014 0.000 2.730 79 S HA 0.538 5.008 4.470 0.000 0.000 0.284 79 S C 1.313 175.916 174.600 0.006 0.000 1.153 79 S CA 0.210 58.424 58.200 0.024 0.000 0.995 79 S CB 0.967 64.193 63.200 0.043 0.000 1.058 79 S HN 0.694 nan 8.310 nan 0.000 0.552 80 G N 1.859 110.659 108.800 0.000 0.000 2.249 80 G HA2 -0.334 3.626 3.960 0.000 0.000 0.269 80 G HA3 -0.334 3.626 3.960 0.000 0.000 0.269 80 G C 0.174 175.067 174.900 -0.012 0.000 0.979 80 G CA 1.008 46.098 45.100 -0.016 0.000 0.644 80 G HN 1.001 nan 8.290 nan 0.000 0.546 81 R N 0.220 120.716 120.500 -0.005 0.000 2.474 81 R HA 0.337 4.677 4.340 0.000 0.000 0.339 81 R C 1.143 177.440 176.300 -0.005 0.000 1.033 81 R CA -0.255 55.842 56.100 -0.006 0.000 0.997 81 R CB 0.126 30.423 30.300 -0.005 0.000 0.963 81 R HN 0.145 nan 8.270 nan 0.000 0.438 82 M N 2.726 122.321 119.600 -0.007 0.000 2.788 82 M HA -0.062 4.418 4.480 0.000 0.000 0.224 82 M C -0.081 176.217 176.300 -0.005 0.000 1.078 82 M CA 0.929 56.225 55.300 -0.007 0.000 1.046 82 M CB -0.832 31.763 32.600 -0.009 0.000 1.690 82 M HN 0.660 nan 8.290 nan 0.000 0.532 83 D N -0.188 120.210 120.400 -0.004 0.000 2.861 83 D HA 0.268 4.908 4.640 0.000 0.000 0.357 83 D C -0.343 175.955 176.300 -0.004 0.000 1.250 83 D CA -0.120 53.878 54.000 -0.004 0.000 0.802 83 D CB 0.352 41.149 40.800 -0.005 0.000 1.141 83 D HN 0.269 nan 8.370 nan 0.000 0.489 84 L N 0.884 122.106 121.223 -0.002 0.000 2.348 84 L HA 0.117 4.457 4.340 0.000 0.000 0.263 84 L C -1.011 175.859 176.870 0.001 0.000 1.434 84 L CA -0.194 54.644 54.840 -0.003 0.000 0.801 84 L CB 0.977 43.032 42.059 -0.006 0.000 0.954 84 L HN -0.009 nan 8.230 nan 0.000 0.521 85 V N -1.331 118.585 119.914 0.005 0.000 4.397 85 V HA 0.192 4.312 4.120 0.000 0.000 0.158 85 V C 0.430 176.535 176.094 0.018 0.000 1.309 85 V CA -0.264 62.042 62.300 0.010 0.000 1.184 85 V CB 0.478 32.306 31.823 0.009 0.000 1.330 85 V HN 0.293 nan 8.190 nan 0.000 0.607 86 E N 2.405 122.613 120.200 0.013 0.000 2.491 86 E HA 0.099 4.449 4.350 0.000 0.000 0.250 86 E C 0.184 176.800 176.600 0.027 0.000 1.061 86 E CA 0.749 57.158 56.400 0.016 0.000 0.942 86 E CB 0.435 30.137 29.700 0.005 0.000 0.957 86 E HN 0.433 nan 8.360 nan 0.000 0.480 87 K N 2.791 123.223 120.400 0.053 0.000 2.430 87 K HA -0.022 4.298 4.320 0.000 0.000 0.158 87 K C -0.527 176.178 176.600 0.175 0.000 1.655 87 K CA -0.034 56.297 56.287 0.075 0.000 1.051 87 K CB 0.366 32.894 32.500 0.047 0.000 1.547 87 K HN 0.409 nan 8.250 nan 0.000 0.505 88 Y N -0.398 119.879 120.300 -0.038 0.000 3.101 88 Y HA 0.244 4.794 4.550 0.000 0.000 0.311 88 Y C -0.056 175.793 175.900 -0.084 0.000 0.967 88 Y CA -0.314 57.753 58.100 -0.055 0.000 1.233 88 Y CB 0.409 38.840 38.460 -0.049 0.000 1.406 88 Y HN 0.072 nan 8.280 nan 0.000 0.577 89 L N -0.443 120.728 121.223 -0.086 0.000 2.575 89 L HA 0.230 4.570 4.340 0.000 0.000 0.228 89 L C 1.535 178.321 176.870 -0.140 0.000 1.075 89 L CA 0.617 55.374 54.840 -0.138 0.000 0.867 89 L CB 0.047 42.072 42.059 -0.056 0.000 1.097 89 L HN 0.170 nan 8.230 nan 0.000 0.485 90 I N 0.259 120.769 120.570 -0.100 0.000 2.248 90 I HA -0.255 3.915 4.170 0.000 0.000 0.248 90 I C 0.771 176.826 176.117 -0.103 0.000 1.107 90 I CA 1.098 62.352 61.300 -0.077 0.000 1.373 90 I CB -0.370 37.603 38.000 -0.045 0.000 1.055 90 I HN 0.161 nan 8.210 nan 0.000 0.418 91 R N 0.834 121.234 120.500 -0.168 0.000 2.198 91 R HA 0.302 4.642 4.340 0.000 0.000 0.339 91 R C 0.570 176.718 176.300 -0.253 0.000 1.020 91 R CA -0.221 55.775 56.100 -0.173 0.000 0.864 91 R CB 1.630 31.826 30.300 -0.173 0.000 1.105 91 R HN 0.089 nan 8.270 nan 0.000 0.463 92 R N 1.238 121.648 120.500 -0.149 0.000 2.306 92 R HA 0.024 4.364 4.340 0.000 0.000 0.183 92 R C 0.764 177.033 176.300 -0.053 0.000 0.937 92 R CA 0.698 56.712 56.100 -0.144 0.000 1.118 92 R CB 0.507 30.746 30.300 -0.101 0.000 1.224 92 R HN 0.468 nan 8.270 nan 0.000 0.597 93 Q N 0.535 120.326 119.800 -0.014 0.000 2.375 93 Q HA 0.219 4.559 4.340 0.000 0.000 0.316 93 Q C -0.330 175.697 176.000 0.045 0.000 0.927 93 Q CA -0.068 55.748 55.803 0.022 0.000 1.029 93 Q CB 0.217 28.960 28.738 0.008 0.000 1.202 93 Q HN 0.165 nan 8.270 nan 0.000 0.431 94 N N -0.561 118.190 118.700 0.084 0.000 2.194 94 N HA 0.015 4.755 4.740 0.000 0.000 0.231 94 N C -0.485 175.118 175.510 0.156 0.000 1.247 94 N CA 0.095 53.198 53.050 0.087 0.000 0.884 94 N CB 0.519 39.050 38.487 0.073 0.000 1.146 94 N HN 0.303 nan 8.380 nan 0.000 0.516 95 Y N 0.949 121.228 120.300 -0.035 0.000 2.467 95 Y HA 0.357 4.907 4.550 0.000 0.000 0.250 95 Y C 0.877 176.767 175.900 -0.016 0.000 1.155 95 Y CA 0.473 58.555 58.100 -0.030 0.000 1.249 95 Y CB 0.742 39.175 38.460 -0.045 0.000 1.146 95 Y HN 0.081 nan 8.280 nan 0.000 0.524 96 Q N -0.540 119.315 119.800 0.092 0.000 2.155 96 Q HA 0.232 4.572 4.340 0.000 0.000 0.273 96 Q C 0.276 176.286 176.000 0.017 0.000 0.857 96 Q CA -0.116 55.714 55.803 0.045 0.000 1.116 96 Q CB 0.822 29.589 28.738 0.048 0.000 1.209 96 Q HN 0.329 nan 8.270 nan 0.000 0.460 97 S N -0.819 114.882 115.700 0.002 0.000 3.516 97 S HA 0.508 4.978 4.470 0.000 0.000 0.288 97 S C -0.049 174.536 174.600 -0.025 0.000 1.051 97 S CA -0.618 57.578 58.200 -0.007 0.000 1.109 97 S CB -0.105 63.097 63.200 0.002 0.000 1.338 97 S HN 0.521 nan 8.310 nan 0.000 0.743 98 L N -0.160 121.050 121.223 -0.022 0.000 3.844 98 L HA -0.136 4.204 4.340 0.000 0.000 0.580 98 L C 0.196 177.048 176.870 -0.030 0.000 1.156 98 L CA 0.495 55.318 54.840 -0.028 0.000 0.848 98 L CB -2.806 39.228 42.059 -0.042 0.000 1.283 98 L HN 1.218 nan 8.230 nan 0.000 0.803 99 S N -1.352 114.336 115.700 -0.020 0.000 1.913 99 S HA 0.170 4.640 4.470 0.000 0.000 0.231 99 S C 0.895 175.488 174.600 -0.012 0.000 0.854 99 S CA -0.034 58.155 58.200 -0.018 0.000 1.513 99 S CB 0.096 63.285 63.200 -0.019 0.000 1.020 99 S HN 0.637 nan 8.310 nan 0.000 0.455 100 K N -0.391 120.004 120.400 -0.009 0.000 2.601 100 K HA 0.395 4.715 4.320 0.000 0.000 0.214 100 K C 0.463 177.060 176.600 -0.005 0.000 1.628 100 K CA -0.357 55.926 56.287 -0.006 0.000 1.036 100 K CB 1.054 33.551 32.500 -0.005 0.000 1.352 100 K HN 0.047 nan 8.250 nan 0.000 0.607 101 R N -0.326 120.170 120.500 -0.006 0.000 3.467 101 R HA 0.575 4.915 4.340 0.000 0.000 0.202 101 R C -0.395 175.902 176.300 -0.005 0.000 1.167 101 R CA -0.338 55.760 56.100 -0.004 0.000 0.808 101 R CB 0.737 31.035 30.300 -0.002 0.000 1.357 101 R HN 0.142 nan 8.270 nan 0.000 0.429 102 G N -1.129 107.670 108.800 -0.003 0.000 2.506 102 G HA2 0.509 4.469 3.960 0.000 0.000 0.292 102 G HA3 0.509 4.469 3.960 0.000 0.000 0.292 102 G C -1.472 173.429 174.900 0.001 0.000 1.425 102 G CA 0.021 45.120 45.100 -0.003 0.000 0.788 102 G HN 0.646 nan 8.290 nan 0.000 0.490 103 G N -0.933 107.868 108.800 0.003 0.000 2.694 103 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 103 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 103 G C 0.256 175.160 174.900 0.008 0.000 1.386 103 G CA -0.397 44.708 45.100 0.007 0.000 0.872 103 G HN 0.530 nan 8.290 nan 0.000 0.475 104 K N -0.292 120.113 120.400 0.008 0.000 2.073 104 K HA 0.132 4.452 4.320 0.000 0.000 0.229 104 K C 0.998 177.604 176.600 0.010 0.000 0.937 104 K CA 1.650 57.941 56.287 0.007 0.000 1.071 104 K CB -0.579 31.924 32.500 0.006 0.000 0.679 104 K HN 0.958 nan 8.250 nan 0.000 0.575 105 A N 0.000 122.827 122.820 0.012 0.000 2.254 105 A HA 0.000 4.320 4.320 0.000 0.000 0.244 105 A CA 0.000 52.047 52.037 0.017 0.000 0.836 105 A CB 0.000 19.008 19.000 0.013 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486