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 1npa_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 1.260 121.073 119.800 0.022 0.000 2.331 2 Q HA 0.577 4.919 4.340 0.003 0.000 0.257 2 Q C -0.900 175.115 176.000 0.025 0.000 0.957 2 Q CA -0.548 55.266 55.803 0.019 0.000 0.923 2 Q CB 0.684 29.437 28.738 0.024 0.000 1.212 2 Q HN 0.374 nan 8.270 nan 0.000 0.443 3 I N 4.075 124.656 120.570 0.017 0.000 2.354 3 I HA 0.253 4.425 4.170 0.003 0.000 0.292 3 I C 0.434 176.561 176.117 0.017 0.000 0.989 3 I CA -0.668 60.645 61.300 0.022 0.000 1.188 3 I CB 1.737 39.743 38.000 0.011 0.000 1.342 3 I HN 0.675 nan 8.210 nan 0.000 0.457 4 T N 3.838 118.417 114.554 0.042 0.000 2.874 4 T HA 0.485 4.837 4.350 0.003 0.000 0.281 4 T C 0.451 175.135 174.700 -0.027 0.000 0.994 4 T CA -0.730 61.378 62.100 0.013 0.000 1.015 4 T CB 1.415 70.370 68.868 0.144 0.000 1.028 4 T HN 0.456 nan 8.240 nan 0.000 0.523 5 L N 0.244 121.365 121.223 -0.171 0.000 2.872 5 L HA 0.314 4.656 4.340 0.003 0.000 0.245 5 L C 1.091 177.885 176.870 -0.127 0.000 1.211 5 L CA -0.543 54.209 54.840 -0.146 0.000 1.013 5 L CB -0.380 41.572 42.059 -0.177 0.000 1.326 5 L HN 0.772 nan 8.230 nan 0.000 0.525 6 W N 0.601 121.899 121.300 -0.002 0.000 2.402 6 W HA -0.066 4.595 4.660 0.003 0.000 0.286 6 W C 1.030 177.546 176.519 -0.005 0.000 1.221 6 W CA 0.087 57.429 57.345 -0.004 0.000 1.257 6 W CB 0.150 29.609 29.460 -0.002 0.000 1.120 6 W HN 0.202 nan 8.180 nan 0.000 0.551 7 Q N -0.974 118.952 119.800 0.210 0.000 2.458 7 Q HA 0.362 4.704 4.340 0.003 0.000 0.282 7 Q C -0.297 175.742 176.000 0.065 0.000 1.106 7 Q CA -0.968 54.906 55.803 0.119 0.000 0.814 7 Q CB 1.197 29.997 28.738 0.104 0.000 1.425 7 Q HN -0.153 nan 8.270 nan 0.000 0.437 8 R N 2.165 122.690 120.500 0.042 0.000 2.538 8 R HA 0.072 4.414 4.340 0.003 0.000 0.282 8 R C -1.921 174.391 176.300 0.020 0.000 1.009 8 R CA -0.884 55.228 56.100 0.021 0.000 1.063 8 R CB -0.049 30.260 30.300 0.015 0.000 0.945 8 R HN 0.380 nan 8.270 nan 0.000 0.414 9 P HA 0.087 nan 4.420 nan 0.000 0.252 9 P C -0.743 176.561 177.300 0.006 0.000 1.727 9 P CA 0.148 63.253 63.100 0.008 0.000 1.134 9 P CB 0.173 31.872 31.700 -0.002 0.000 1.876 10 L N 3.442 124.671 121.223 0.011 0.000 2.325 10 L HA 0.587 4.929 4.340 0.003 0.000 0.279 10 L C 0.833 177.709 176.870 0.010 0.000 1.054 10 L CA -0.791 54.054 54.840 0.008 0.000 0.804 10 L CB 1.728 43.793 42.059 0.010 0.000 1.200 10 L HN 0.157 nan 8.230 nan 0.000 0.436 11 V N -1.236 118.683 119.914 0.008 0.000 3.181 11 V HA 0.642 4.764 4.120 0.003 0.000 0.308 11 V C -0.394 175.706 176.094 0.011 0.000 1.214 11 V CA -0.655 61.653 62.300 0.012 0.000 1.053 11 V CB 2.017 33.847 31.823 0.012 0.000 1.069 11 V HN 0.640 nan 8.190 nan 0.000 0.441 12 T N 3.660 118.223 114.554 0.015 0.000 2.799 12 T HA 0.752 5.104 4.350 0.003 0.000 0.286 12 T C -0.049 174.660 174.700 0.016 0.000 0.973 12 T CA -0.024 62.084 62.100 0.013 0.000 1.035 12 T CB 0.813 69.689 68.868 0.013 0.000 0.932 12 T HN 1.005 nan 8.240 nan 0.000 0.469 13 I N -0.484 120.092 120.570 0.009 0.000 2.957 13 I HA 0.832 5.003 4.170 0.003 0.000 0.310 13 I C -0.757 175.363 176.117 0.004 0.000 1.063 13 I CA -1.373 59.933 61.300 0.010 0.000 1.033 13 I CB 2.299 40.302 38.000 0.004 0.000 1.230 13 I HN 0.396 nan 8.210 nan 0.000 0.447 14 K N 4.333 124.735 120.400 0.003 0.000 2.507 14 K HA 0.695 5.017 4.320 0.003 0.000 0.252 14 K C -1.912 174.683 176.600 -0.008 0.000 0.943 14 K CA -0.585 55.700 56.287 -0.003 0.000 0.808 14 K CB 2.096 34.596 32.500 -0.000 0.000 1.142 14 K HN 0.818 nan 8.250 nan 0.000 0.426 15 I N 2.746 123.305 120.570 -0.018 0.000 2.656 15 I HA 0.421 4.593 4.170 0.003 0.000 0.292 15 I C 0.330 176.425 176.117 -0.036 0.000 1.144 15 I CA 0.011 61.295 61.300 -0.028 0.000 1.038 15 I CB 1.873 39.852 38.000 -0.036 0.000 1.244 15 I HN 0.862 nan 8.210 nan 0.000 0.420 16 G N 4.603 113.380 108.800 -0.039 0.000 2.283 16 G HA2 -0.103 3.859 3.960 0.003 0.000 0.280 16 G HA3 -0.103 3.859 3.960 0.003 0.000 0.280 16 G C 1.040 175.923 174.900 -0.029 0.000 1.029 16 G CA 0.759 45.834 45.100 -0.041 0.000 0.840 16 G HN 2.062 nan 8.290 nan 0.000 0.505 17 G N -1.539 107.249 108.800 -0.021 0.000 2.383 17 G HA2 -0.203 3.759 3.960 0.003 0.000 0.229 17 G HA3 -0.203 3.759 3.960 0.003 0.000 0.229 17 G C 0.635 175.526 174.900 -0.015 0.000 1.089 17 G CA 1.188 46.279 45.100 -0.016 0.000 0.640 17 G HN 1.881 nan 8.290 nan 0.000 0.510 18 Q N 1.102 120.890 119.800 -0.019 0.000 2.260 18 Q HA 0.721 5.063 4.340 0.003 0.000 0.242 18 Q C -0.176 175.815 176.000 -0.014 0.000 0.932 18 Q CA -0.561 55.233 55.803 -0.016 0.000 0.891 18 Q CB 1.810 30.536 28.738 -0.019 0.000 1.222 18 Q HN 0.458 nan 8.270 nan 0.000 0.453 19 L N 1.564 122.781 121.223 -0.010 0.000 2.325 19 L HA 0.498 4.839 4.340 0.003 0.000 0.279 19 L C 0.036 176.902 176.870 -0.008 0.000 1.054 19 L CA -0.432 54.404 54.840 -0.007 0.000 0.804 19 L CB 1.160 43.217 42.059 -0.003 0.000 1.200 19 L HN 0.644 nan 8.230 nan 0.000 0.436 20 K N 1.681 122.077 120.400 -0.006 0.000 2.495 20 K HA 0.445 4.767 4.320 0.003 0.000 0.268 20 K C -1.361 175.237 176.600 -0.003 0.000 1.008 20 K CA -0.932 55.350 56.287 -0.007 0.000 0.882 20 K CB 2.461 34.953 32.500 -0.012 0.000 1.443 20 K HN 0.396 nan 8.250 nan 0.000 0.447 21 E N 0.817 121.015 120.200 -0.004 0.000 2.133 21 E HA 0.528 4.880 4.350 0.003 0.000 0.274 21 E C -1.578 175.020 176.600 -0.003 0.000 0.930 21 E CA -0.550 55.850 56.400 -0.001 0.000 0.770 21 E CB 1.464 31.163 29.700 -0.000 0.000 1.104 21 E HN 0.624 nan 8.360 nan 0.000 0.403 22 A N 3.924 126.743 122.820 -0.001 0.000 2.469 22 A HA 0.565 4.886 4.320 0.003 0.000 0.299 22 A C -1.649 175.933 177.584 -0.003 0.000 1.098 22 A CA -0.774 51.260 52.037 -0.004 0.000 0.737 22 A CB 1.328 20.326 19.000 -0.005 0.000 1.312 22 A HN 0.564 nan 8.150 nan 0.000 0.414 23 L N 1.592 122.812 121.223 -0.005 0.000 2.282 23 L HA 0.553 4.895 4.340 0.003 0.000 0.288 23 L C -0.834 176.031 176.870 -0.009 0.000 1.033 23 L CA -0.239 54.597 54.840 -0.006 0.000 0.807 23 L CB 0.720 42.774 42.059 -0.008 0.000 1.209 23 L HN 0.583 nan 8.230 nan 0.000 0.423 24 L N 4.879 126.096 121.223 -0.010 0.000 2.315 24 L HA 0.316 4.658 4.340 0.003 0.000 0.283 24 L C -0.509 176.352 176.870 -0.016 0.000 1.089 24 L CA -0.094 54.738 54.840 -0.014 0.000 0.833 24 L CB 0.551 42.600 42.059 -0.016 0.000 1.170 24 L HN 0.601 nan 8.230 nan 0.000 0.442 25 D N 1.769 122.159 120.400 -0.016 0.000 2.440 25 D HA 0.114 4.756 4.640 0.003 0.000 0.252 25 D C 1.123 177.412 176.300 -0.017 0.000 1.180 25 D CA -0.396 53.594 54.000 -0.018 0.000 0.894 25 D CB 1.541 42.330 40.800 -0.019 0.000 1.111 25 D HN 0.597 nan 8.370 nan 0.000 0.544 26 T N -0.135 114.409 114.554 -0.017 0.000 2.962 26 T HA -0.017 4.335 4.350 0.003 0.000 0.270 26 T C 1.783 176.475 174.700 -0.014 0.000 1.088 26 T CA 0.871 62.963 62.100 -0.013 0.000 1.127 26 T CB -0.007 68.856 68.868 -0.009 0.000 0.883 26 T HN 0.315 nan 8.240 nan 0.000 0.493 27 G N 0.981 109.769 108.800 -0.019 0.000 2.572 27 G HA2 0.421 4.383 3.960 0.003 0.000 0.216 27 G HA3 0.421 4.383 3.960 0.003 0.000 0.216 27 G C 0.582 175.468 174.900 -0.023 0.000 1.133 27 G CA 0.086 45.173 45.100 -0.022 0.000 0.791 27 G HN 0.834 nan 8.290 nan 0.000 0.538 28 A N 0.672 123.480 122.820 -0.021 0.000 2.276 28 A HA 0.496 4.818 4.320 0.003 0.000 0.300 28 A C 0.759 178.336 177.584 -0.012 0.000 1.235 28 A CA -0.400 51.625 52.037 -0.020 0.000 0.867 28 A CB 0.636 19.624 19.000 -0.020 0.000 1.137 28 A HN 0.072 nan 8.150 nan 0.000 0.527 29 D N 1.076 121.470 120.400 -0.010 0.000 2.144 29 D HA -0.053 4.589 4.640 0.003 0.000 0.200 29 D C 0.267 176.569 176.300 0.003 0.000 0.978 29 D CA 1.467 55.466 54.000 -0.002 0.000 0.833 29 D CB 0.212 41.013 40.800 0.002 0.000 0.961 29 D HN 0.626 nan 8.370 nan 0.000 0.470 30 D N -0.516 119.886 120.400 0.003 0.000 2.569 30 D HA 0.316 4.958 4.640 0.003 0.000 0.266 30 D C -0.285 176.019 176.300 0.007 0.000 1.164 30 D CA -0.217 53.790 54.000 0.011 0.000 1.071 30 D CB 1.362 42.172 40.800 0.017 0.000 1.183 30 D HN -0.230 nan 8.370 nan 0.000 0.613 31 T N 0.468 115.031 114.554 0.014 0.000 2.812 31 T HA 0.480 4.832 4.350 0.003 0.000 0.282 31 T C -0.402 174.308 174.700 0.016 0.000 0.990 31 T CA -0.618 61.488 62.100 0.011 0.000 0.960 31 T CB 1.260 70.136 68.868 0.014 0.000 0.948 31 T HN 0.137 nan 8.240 nan 0.000 0.438 32 V N 3.605 123.523 119.914 0.006 0.000 2.540 32 V HA 0.671 4.793 4.120 0.003 0.000 0.302 32 V C -0.500 175.593 176.094 -0.002 0.000 1.035 32 V CA -1.026 61.278 62.300 0.006 0.000 0.873 32 V CB 1.542 33.364 31.823 -0.001 0.000 0.992 32 V HN 0.720 nan 8.190 nan 0.000 0.428 33 L N 2.253 123.474 121.223 -0.003 0.000 2.333 33 L HA 0.612 4.954 4.340 0.003 0.000 0.269 33 L C 0.327 177.185 176.870 -0.020 0.000 1.010 33 L CA -0.745 54.086 54.840 -0.015 0.000 0.818 33 L CB 2.421 44.465 42.059 -0.025 0.000 1.306 33 L HN 0.690 nan 8.230 nan 0.000 0.430 34 E N 1.000 121.186 120.200 -0.023 0.000 2.408 34 E HA 0.022 4.373 4.350 0.003 0.000 0.259 34 E C -0.471 176.108 176.600 -0.034 0.000 1.110 34 E CA -0.508 55.877 56.400 -0.025 0.000 0.929 34 E CB 0.465 30.151 29.700 -0.022 0.000 0.971 34 E HN 0.310 nan 8.360 nan 0.000 0.438 35 E N 2.075 122.253 120.200 -0.036 0.000 3.025 35 E HA -0.122 4.229 4.350 0.003 0.000 0.248 35 E C -0.127 176.444 176.600 -0.049 0.000 0.938 35 E CA 1.097 57.470 56.400 -0.045 0.000 0.958 35 E CB -0.208 29.467 29.700 -0.041 0.000 0.898 35 E HN 0.402 nan 8.360 nan 0.000 0.537 36 M N -0.212 119.350 119.600 -0.064 0.000 2.773 36 M HA 0.379 4.861 4.480 0.003 0.000 0.270 36 M C -0.802 175.443 176.300 -0.092 0.000 1.238 36 M CA -0.907 54.350 55.300 -0.071 0.000 0.832 36 M CB 2.041 34.594 32.600 -0.077 0.000 1.672 36 M HN 0.037 nan 8.290 nan 0.000 0.480 37 S N 1.200 116.847 115.700 -0.087 0.000 2.429 37 S HA 0.784 5.256 4.470 0.003 0.000 0.302 37 S C -1.088 173.418 174.600 -0.156 0.000 1.115 37 S CA -0.641 57.507 58.200 -0.086 0.000 1.095 37 S CB 0.358 63.536 63.200 -0.036 0.000 0.987 37 S HN 0.592 nan 8.310 nan 0.000 0.474 38 L N 5.986 127.045 121.223 -0.274 0.000 2.354 38 L HA 0.655 4.996 4.340 0.003 0.000 0.264 38 L C -1.934 174.821 176.870 -0.192 0.000 1.008 38 L CA -2.137 52.457 54.840 -0.411 0.000 0.819 38 L CB 2.446 43.916 42.059 -0.982 0.000 1.339 38 L HN 0.526 nan 8.230 nan 0.000 0.420 39 P HA 0.490 nan 4.420 nan 0.000 0.278 39 P C -0.234 177.196 177.300 0.217 0.000 1.266 39 P CA 0.066 63.216 63.100 0.083 0.000 0.807 39 P CB 1.509 33.233 31.700 0.041 0.000 1.094 40 G N 0.066 109.005 108.800 0.231 0.000 2.655 40 G HA2 -0.071 3.891 3.960 0.003 0.000 0.680 40 G HA3 -0.071 3.891 3.960 0.003 0.000 0.680 40 G C -0.961 174.119 174.900 0.300 0.000 1.302 40 G CA -0.755 44.494 45.100 0.248 0.000 0.872 40 G HN 0.745 nan 8.290 nan 0.000 0.540 41 R N -0.440 120.159 120.500 0.166 0.000 2.674 41 R HA 0.843 5.185 4.340 0.003 0.000 0.266 41 R C 0.385 176.658 176.300 -0.045 0.000 1.016 41 R CA -0.205 55.916 56.100 0.035 0.000 1.062 41 R CB 0.766 31.012 30.300 -0.089 0.000 1.142 41 R HN 0.823 nan 8.270 nan 0.000 0.517 42 W N -0.106 121.007 121.300 -0.311 0.000 2.992 42 W HA 0.632 5.294 4.660 0.003 0.000 0.342 42 W C -1.291 175.081 176.519 -0.245 0.000 1.176 42 W CA -0.898 56.161 57.345 -0.477 0.000 1.118 42 W CB 0.794 29.746 29.460 -0.847 0.000 1.457 42 W HN 0.115 nan 8.180 nan 0.000 0.573 43 K N 1.197 121.657 120.400 0.100 0.000 2.378 43 K HA 0.472 4.794 4.320 0.003 0.000 0.252 43 K C -2.663 174.102 176.600 0.274 0.000 0.931 43 K CA -1.959 54.351 56.287 0.037 0.000 0.794 43 K CB 2.416 34.915 32.500 -0.001 0.000 1.181 43 K HN 0.021 nan 8.250 nan 0.000 0.425 44 P HA 0.283 nan 4.420 nan 0.000 0.274 44 P C -0.843 176.545 177.300 0.146 0.000 1.231 44 P CA -0.345 62.928 63.100 0.290 0.000 0.790 44 P CB 0.794 32.643 31.700 0.248 0.000 0.951 45 K N 1.424 121.898 120.400 0.123 0.000 2.568 45 K HA 0.541 4.863 4.320 0.003 0.000 0.273 45 K C -1.561 175.103 176.600 0.106 0.000 0.951 45 K CA -0.667 55.678 56.287 0.098 0.000 0.854 45 K CB 1.335 33.888 32.500 0.088 0.000 1.424 45 K HN 0.311 nan 8.250 nan 0.000 0.427 46 M N 4.925 124.603 119.600 0.129 0.000 2.243 46 M HA 0.424 4.906 4.480 0.003 0.000 0.324 46 M C -0.410 176.059 176.300 0.283 0.000 1.031 46 M CA -0.728 54.694 55.300 0.203 0.000 0.949 46 M CB 1.015 33.722 32.600 0.179 0.000 1.615 46 M HN 0.572 nan 8.290 nan 0.000 0.430 47 I N -0.149 120.553 120.570 0.221 0.000 2.646 47 I HA 1.043 5.215 4.170 0.003 0.000 0.299 47 I C -0.090 175.895 176.117 -0.219 0.000 1.036 47 I CA -0.758 60.578 61.300 0.060 0.000 1.074 47 I CB 2.308 40.307 38.000 -0.002 0.000 1.258 47 I HN 0.641 nan 8.210 nan 0.000 0.430 48 G N 2.059 110.451 108.800 -0.679 0.000 2.612 48 G HA2 0.799 4.760 3.960 0.003 0.000 0.298 48 G HA3 0.799 4.760 3.960 0.003 0.000 0.298 48 G C -0.856 173.672 174.900 -0.620 0.000 1.336 48 G CA -0.435 43.931 45.100 -1.222 0.000 0.953 48 G HN 1.116 nan 8.290 nan 0.000 0.482 49 G N -0.464 108.072 108.800 -0.440 0.000 2.726 49 G HA2 0.442 4.404 3.960 0.003 0.000 0.198 49 G HA3 0.442 4.404 3.960 0.003 0.000 0.198 49 G C -0.902 173.897 174.900 -0.169 0.000 1.195 49 G CA -0.718 44.240 45.100 -0.238 0.000 0.951 49 G HN 0.594 nan 8.290 nan 0.000 0.532 50 I N 2.073 122.581 120.570 -0.104 0.000 2.618 50 I HA 0.349 4.521 4.170 0.003 0.000 0.284 50 I C 1.718 177.801 176.117 -0.057 0.000 1.146 50 I CA 1.937 63.198 61.300 -0.065 0.000 1.425 50 I CB 0.002 37.975 38.000 -0.046 0.000 1.383 50 I HN 1.490 nan 8.210 nan 0.000 0.562 51 G N 4.076 112.856 108.800 -0.033 0.000 2.258 51 G HA2 -0.055 3.907 3.960 0.003 0.000 0.233 51 G HA3 -0.055 3.907 3.960 0.003 0.000 0.233 51 G C 0.582 175.484 174.900 0.004 0.000 1.006 51 G CA 0.068 45.159 45.100 -0.014 0.000 0.620 51 G HN 1.625 nan 8.290 nan 0.000 0.511 52 G N -1.251 107.534 108.800 -0.025 0.000 2.265 52 G HA2 0.422 4.384 3.960 0.003 0.000 0.246 52 G HA3 0.422 4.384 3.960 0.003 0.000 0.246 52 G C -0.635 174.228 174.900 -0.062 0.000 1.299 52 G CA -0.197 44.932 45.100 0.048 0.000 1.117 52 G HN 1.038 nan 8.290 nan 0.000 0.485 53 F N 0.747 120.699 119.950 0.003 0.000 2.507 53 F HA 0.814 5.341 4.527 -0.000 0.000 0.327 53 F C 0.905 176.707 175.800 0.003 0.000 1.068 53 F CA -0.496 57.506 58.000 0.004 0.000 0.965 53 F CB 1.955 40.959 39.000 0.006 0.000 1.192 53 F HN 0.618 nan 8.300 nan 0.000 0.476 54 I N -0.756 119.923 120.570 0.181 0.000 2.865 54 I HA 0.531 4.703 4.170 0.003 0.000 0.302 54 I C -1.265 174.920 176.117 0.113 0.000 1.140 54 I CA -1.117 60.247 61.300 0.107 0.000 1.021 54 I CB 2.174 40.200 38.000 0.042 0.000 1.233 54 I HN 0.411 nan 8.210 nan 0.000 0.427 55 K N 3.839 124.285 120.400 0.076 0.000 2.201 55 K HA 0.692 5.014 4.320 0.003 0.000 0.278 55 K C -0.836 175.781 176.600 0.030 0.000 1.027 55 K CA -0.573 55.753 56.287 0.065 0.000 0.909 55 K CB 1.572 34.103 32.500 0.052 0.000 1.062 55 K HN 0.673 nan 8.250 nan 0.000 0.465 56 V N 0.716 120.650 119.914 0.033 0.000 3.102 56 V HA 0.621 4.743 4.120 0.003 0.000 0.312 56 V C -0.854 175.227 176.094 -0.021 0.000 1.135 56 V CA -1.295 61.003 62.300 -0.003 0.000 1.022 56 V CB 1.808 33.645 31.823 0.024 0.000 1.056 56 V HN 0.734 nan 8.190 nan 0.000 0.436 57 R N 1.472 121.914 120.500 -0.096 0.000 2.338 57 R HA 0.470 4.811 4.340 0.003 0.000 0.317 57 R C -0.631 175.662 176.300 -0.012 0.000 0.968 57 R CA -0.432 55.570 56.100 -0.163 0.000 0.849 57 R CB 1.770 31.682 30.300 -0.647 0.000 1.128 57 R HN 0.897 nan 8.270 nan 0.000 0.448 58 Q N 3.704 123.531 119.800 0.046 0.000 2.303 58 Q HA 0.192 4.534 4.340 0.003 0.000 0.257 58 Q C -1.436 174.556 176.000 -0.014 0.000 0.941 58 Q CA -0.382 55.459 55.803 0.064 0.000 0.931 58 Q CB 0.729 29.513 28.738 0.076 0.000 1.215 58 Q HN 0.522 nan 8.270 nan 0.000 0.437 59 Y N 2.391 122.756 120.300 0.109 0.000 2.352 59 Y HA 0.332 4.884 4.550 0.003 0.000 0.339 59 Y C -0.132 175.810 175.900 0.070 0.000 0.992 59 Y CA -0.704 57.460 58.100 0.106 0.000 1.100 59 Y CB 1.603 40.111 38.460 0.080 0.000 1.192 59 Y HN 0.611 nan 8.280 nan 0.000 0.458 60 D N 1.672 122.192 120.400 0.200 0.000 2.326 60 D HA 0.193 4.835 4.640 0.003 0.000 0.251 60 D C -0.363 176.006 176.300 0.115 0.000 1.023 60 D CA -0.392 53.683 54.000 0.126 0.000 0.966 60 D CB 1.247 42.096 40.800 0.081 0.000 1.156 60 D HN 0.591 nan 8.370 nan 0.000 0.494 61 Q N -0.306 119.541 119.800 0.079 0.000 2.453 61 Q HA -0.173 4.169 4.340 0.003 0.000 0.294 61 Q C -0.352 175.682 176.000 0.057 0.000 1.295 61 Q CA 0.381 56.220 55.803 0.060 0.000 0.853 61 Q CB -0.961 27.809 28.738 0.053 0.000 1.193 61 Q HN 0.362 nan 8.270 nan 0.000 0.461 62 I N 1.069 121.674 120.570 0.058 0.000 2.428 62 I HA 0.207 4.379 4.170 0.003 0.000 0.289 62 I C 0.559 176.689 176.117 0.021 0.000 1.019 62 I CA -0.463 60.857 61.300 0.034 0.000 1.351 62 I CB 1.032 39.046 38.000 0.024 0.000 1.412 62 I HN 0.232 nan 8.210 nan 0.000 0.513 63 L N 7.744 128.974 121.223 0.011 0.000 2.275 63 L HA 0.541 4.883 4.340 0.003 0.000 0.288 63 L C -0.688 176.184 176.870 0.004 0.000 1.046 63 L CA -0.157 54.689 54.840 0.011 0.000 0.805 63 L CB 1.002 43.067 42.059 0.010 0.000 1.193 63 L HN 0.460 nan 8.230 nan 0.000 0.426 64 I N 4.202 124.778 120.570 0.011 0.000 2.730 64 I HA 0.350 4.522 4.170 0.003 0.000 0.298 64 I C -0.456 175.673 176.117 0.021 0.000 1.089 64 I CA -0.724 60.582 61.300 0.009 0.000 1.041 64 I CB 2.735 40.740 38.000 0.008 0.000 1.235 64 I HN 0.551 nan 8.210 nan 0.000 0.423 65 E N 5.926 126.139 120.200 0.021 0.000 2.129 65 E HA 0.505 4.857 4.350 0.003 0.000 0.268 65 E C -1.094 175.534 176.600 0.047 0.000 0.900 65 E CA -0.477 55.945 56.400 0.037 0.000 0.755 65 E CB 2.235 31.950 29.700 0.025 0.000 1.117 65 E HN 0.379 nan 8.360 nan 0.000 0.410 66 I N 2.753 123.368 120.570 0.076 0.000 2.359 66 I HA 0.152 4.324 4.170 0.003 0.000 0.284 66 I C -0.113 176.092 176.117 0.148 0.000 1.018 66 I CA -0.704 60.638 61.300 0.070 0.000 1.173 66 I CB 0.979 38.995 38.000 0.027 0.000 1.326 66 I HN 0.711 nan 8.210 nan 0.000 0.462 67 C N 5.109 124.482 119.300 0.121 0.000 4.350 67 C HA -0.157 4.304 4.460 0.003 0.000 0.302 67 C C 1.688 176.793 174.990 0.192 0.000 1.390 67 C CA 0.550 59.665 59.018 0.162 0.000 2.016 67 C CB -2.508 25.348 27.740 0.194 0.000 1.271 67 C HN 1.289 nan 8.230 nan 0.000 0.760 68 G N -1.132 107.719 108.800 0.085 0.000 2.347 68 G HA2 -0.283 3.678 3.960 0.003 0.000 0.247 68 G HA3 -0.283 3.678 3.960 0.003 0.000 0.247 68 G C -0.231 174.641 174.900 -0.047 0.000 1.037 68 G CA 0.675 45.765 45.100 -0.016 0.000 0.622 68 G HN 0.935 nan 8.290 nan 0.000 0.521 69 H N 2.151 121.222 119.070 0.001 0.000 3.017 69 H HA 0.522 5.079 4.556 0.003 0.000 0.276 69 H C 0.803 176.132 175.328 0.001 0.000 1.062 69 H CA 0.301 56.350 56.048 0.002 0.000 1.486 69 H CB 0.571 30.334 29.762 0.002 0.000 1.507 69 H HN 0.353 nan 8.280 nan 0.000 0.508 70 K N 2.036 122.488 120.400 0.086 0.000 2.295 70 K HA 0.588 4.910 4.320 0.003 0.000 0.270 70 K C -0.208 176.429 176.600 0.062 0.000 1.011 70 K CA -0.313 56.008 56.287 0.056 0.000 0.953 70 K CB 0.903 33.420 32.500 0.029 0.000 0.956 70 K HN 0.698 nan 8.250 nan 0.000 0.477 71 A N 2.662 125.508 122.820 0.044 0.000 2.572 71 A HA 0.679 5.001 4.320 0.003 0.000 0.295 71 A C -1.593 176.007 177.584 0.027 0.000 1.072 71 A CA -0.737 51.322 52.037 0.035 0.000 0.691 71 A CB 1.154 20.172 19.000 0.030 0.000 1.291 71 A HN 0.734 nan 8.150 nan 0.000 0.404 72 I N 0.734 121.318 120.570 0.025 0.000 2.582 72 I HA 0.788 4.960 4.170 0.003 0.000 0.292 72 I C 0.079 176.212 176.117 0.027 0.000 1.066 72 I CA 0.339 61.654 61.300 0.025 0.000 1.053 72 I CB 2.123 40.138 38.000 0.025 0.000 1.241 72 I HN 1.282 nan 8.210 nan 0.000 0.421 73 G N 3.457 112.277 108.800 0.032 0.000 2.340 73 G HA2 0.232 4.193 3.960 0.003 0.000 0.299 73 G HA3 0.232 4.193 3.960 0.003 0.000 0.299 73 G C -1.332 173.599 174.900 0.051 0.000 1.291 73 G CA -0.640 44.482 45.100 0.037 0.000 0.841 73 G HN 0.458 nan 8.290 nan 0.000 0.500 74 T N 0.320 114.907 114.554 0.054 0.000 2.870 74 T HA 0.491 4.843 4.350 0.003 0.000 0.300 74 T C -0.116 174.629 174.700 0.074 0.000 0.989 74 T CA 0.142 62.286 62.100 0.074 0.000 1.139 74 T CB 1.127 70.033 68.868 0.064 0.000 0.920 74 T HN 0.620 nan 8.240 nan 0.000 0.537 75 V N 5.153 125.131 119.914 0.107 0.000 2.588 75 V HA 0.447 4.569 4.120 0.003 0.000 0.304 75 V C -0.241 175.938 176.094 0.142 0.000 1.042 75 V CA -0.912 61.443 62.300 0.092 0.000 0.877 75 V CB 1.743 33.601 31.823 0.059 0.000 0.996 75 V HN 0.706 nan 8.190 nan 0.000 0.425 76 L N 4.747 126.028 121.223 0.097 0.000 2.322 76 L HA 0.728 5.070 4.340 0.003 0.000 0.279 76 L C -0.661 176.257 176.870 0.079 0.000 1.036 76 L CA -0.839 54.061 54.840 0.101 0.000 0.807 76 L CB 1.831 43.926 42.059 0.060 0.000 1.226 76 L HN 0.322 nan 8.230 nan 0.000 0.433 77 V N 1.716 121.683 119.914 0.089 0.000 2.487 77 V HA 0.929 5.051 4.120 0.003 0.000 0.298 77 V C 0.303 176.387 176.094 -0.015 0.000 1.028 77 V CA -0.204 62.116 62.300 0.033 0.000 0.860 77 V CB 1.390 33.247 31.823 0.057 0.000 0.991 77 V HN 1.012 nan 8.190 nan 0.000 0.427 78 G N 4.900 113.685 108.800 -0.025 0.000 2.428 78 G HA2 0.452 4.414 3.960 0.003 0.000 0.304 78 G HA3 0.452 4.414 3.960 0.003 0.000 0.304 78 G C -3.074 171.810 174.900 -0.026 0.000 1.303 78 G CA -0.544 44.535 45.100 -0.035 0.000 0.825 78 G HN 0.378 nan 8.290 nan 0.000 0.484 79 P HA 0.151 nan 4.420 nan 0.000 0.238 79 P C 0.251 177.544 177.300 -0.012 0.000 1.714 79 P CA 0.446 63.537 63.100 -0.015 0.000 0.908 79 P CB -0.308 31.387 31.700 -0.009 0.000 1.893 80 T N 1.329 115.875 114.554 -0.014 0.000 2.909 80 T HA 0.312 4.664 4.350 0.003 0.000 0.289 80 T C -1.452 173.240 174.700 -0.014 0.000 1.005 80 T CA -1.901 60.190 62.100 -0.014 0.000 1.084 80 T CB 0.809 69.668 68.868 -0.015 0.000 0.975 80 T HN -0.028 nan 8.240 nan 0.000 0.509 81 P HA 0.157 nan 4.420 nan 0.000 0.225 81 P C -0.162 177.131 177.300 -0.011 0.000 1.156 81 P CA 0.265 63.358 63.100 -0.012 0.000 0.787 81 P CB 0.266 31.959 31.700 -0.012 0.000 0.802 82 V N -0.733 119.174 119.914 -0.013 0.000 3.087 82 V HA 0.367 4.488 4.120 0.003 0.000 0.306 82 V C -1.454 174.632 176.094 -0.012 0.000 1.187 82 V CA -1.152 61.141 62.300 -0.011 0.000 0.999 82 V CB 2.255 34.072 31.823 -0.010 0.000 1.049 82 V HN -0.233 nan 8.190 nan 0.000 0.431 83 N N 4.304 122.997 118.700 -0.012 0.000 2.513 83 N HA 0.478 5.220 4.740 0.003 0.000 0.268 83 N C -0.817 174.687 175.510 -0.010 0.000 1.180 83 N CA 0.303 53.346 53.050 -0.012 0.000 0.948 83 N CB 1.145 39.625 38.487 -0.012 0.000 1.083 83 N HN 0.585 nan 8.380 nan 0.000 0.455 84 I N 2.875 123.438 120.570 -0.010 0.000 2.466 84 I HA 0.297 4.469 4.170 0.003 0.000 0.289 84 I C -0.384 175.728 176.117 -0.008 0.000 1.026 84 I CA -0.633 60.661 61.300 -0.011 0.000 1.078 84 I CB 1.887 39.878 38.000 -0.014 0.000 1.249 84 I HN 0.172 nan 8.210 nan 0.000 0.429 85 I N 5.387 125.952 120.570 -0.008 0.000 2.307 85 I HA 0.384 4.556 4.170 0.003 0.000 0.289 85 I C 0.827 176.939 176.117 -0.008 0.000 1.021 85 I CA 0.064 61.360 61.300 -0.007 0.000 1.224 85 I CB 0.779 38.775 38.000 -0.008 0.000 1.376 85 I HN 0.638 nan 8.210 nan 0.000 0.470 86 G N 5.723 114.520 108.800 -0.005 0.000 2.532 86 G HA2 0.354 4.316 3.960 0.003 0.000 0.291 86 G HA3 0.354 4.316 3.960 0.003 0.000 0.291 86 G C 0.933 175.830 174.900 -0.005 0.000 1.349 86 G CA -0.489 44.608 45.100 -0.006 0.000 1.038 86 G HN 0.570 nan 8.290 nan 0.000 0.518 87 R N 0.174 120.671 120.500 -0.005 0.000 2.117 87 R HA -0.162 4.180 4.340 0.003 0.000 0.243 87 R C 2.460 178.759 176.300 -0.000 0.000 1.143 87 R CA 1.613 57.711 56.100 -0.004 0.000 0.968 87 R CB -0.262 30.037 30.300 -0.002 0.000 0.863 87 R HN 0.714 nan 8.270 nan 0.000 0.444 88 N N 1.258 119.961 118.700 0.004 0.000 2.149 88 N HA -0.205 4.537 4.740 0.003 0.000 0.188 88 N C 1.557 177.071 175.510 0.008 0.000 1.019 88 N CA 1.579 54.634 53.050 0.009 0.000 0.857 88 N CB -0.333 38.163 38.487 0.015 0.000 0.997 88 N HN 0.309 nan 8.380 nan 0.000 0.426 89 L N -0.339 120.887 121.223 0.004 0.000 2.408 89 L HA 0.221 4.563 4.340 0.003 0.000 0.215 89 L C 2.432 179.297 176.870 -0.008 0.000 1.081 89 L CA -0.020 54.822 54.840 0.003 0.000 0.840 89 L CB -0.104 41.958 42.059 0.005 0.000 1.002 89 L HN 0.004 nan 8.230 nan 0.000 0.468 90 L N 0.117 121.332 121.223 -0.014 0.000 2.046 90 L HA -0.182 4.160 4.340 0.003 0.000 0.208 90 L C 2.849 179.703 176.870 -0.028 0.000 1.077 90 L CA 1.975 56.798 54.840 -0.027 0.000 0.747 90 L CB -0.936 41.109 42.059 -0.024 0.000 0.896 90 L HN 0.434 nan 8.230 nan 0.000 0.432 91 T N -3.563 110.981 114.554 -0.016 0.000 2.788 91 T HA -0.215 4.137 4.350 0.003 0.000 0.268 91 T C 1.843 176.536 174.700 -0.011 0.000 1.044 91 T CA 0.832 62.924 62.100 -0.013 0.000 1.139 91 T CB -0.269 68.596 68.868 -0.005 0.000 0.867 91 T HN 0.217 nan 8.240 nan 0.000 0.454 92 Q N 1.507 121.304 119.800 -0.005 0.000 2.170 92 Q HA 0.057 4.399 4.340 0.003 0.000 0.203 92 Q C 2.371 178.372 176.000 0.003 0.000 0.976 92 Q CA 1.204 57.010 55.803 0.004 0.000 0.858 92 Q CB -0.558 28.187 28.738 0.012 0.000 0.907 92 Q HN 0.918 nan 8.270 nan 0.000 0.433 93 I N -4.055 116.499 120.570 -0.027 0.000 3.861 93 I HA 0.383 4.555 4.170 0.003 0.000 0.329 93 I C 0.662 176.719 176.117 -0.100 0.000 1.321 93 I CA 0.435 61.691 61.300 -0.072 0.000 1.126 93 I CB -0.231 37.668 38.000 -0.169 0.000 1.018 93 I HN 0.114 nan 8.210 nan 0.000 0.407 94 G N 1.753 110.523 108.800 -0.050 0.000 2.246 94 G HA2 -0.307 3.655 3.960 0.003 0.000 0.273 94 G HA3 -0.307 3.655 3.960 0.003 0.000 0.273 94 G C 0.136 175.002 174.900 -0.057 0.000 1.055 94 G CA 0.155 45.230 45.100 -0.041 0.000 0.851 94 G HN 0.615 nan 8.290 nan 0.000 0.500 95 C N 1.736 120.999 119.300 -0.062 0.000 2.514 95 C HA 0.846 5.308 4.460 0.003 0.000 0.392 95 C C 1.132 176.102 174.990 -0.034 0.000 1.294 95 C CA 0.671 59.654 59.018 -0.058 0.000 1.957 95 C CB -0.221 27.482 27.740 -0.062 0.000 2.541 95 C HN 1.083 nan 8.230 nan 0.000 0.569 96 T N 4.403 118.940 114.554 -0.028 0.000 2.901 96 T HA 0.638 4.990 4.350 0.003 0.000 0.293 96 T C -1.027 173.669 174.700 -0.007 0.000 1.084 96 T CA -0.869 61.220 62.100 -0.018 0.000 1.008 96 T CB 1.356 70.210 68.868 -0.023 0.000 1.170 96 T HN 0.458 nan 8.240 nan 0.000 0.509 97 L N 2.082 123.310 121.223 0.009 0.000 2.307 97 L HA 0.658 5.000 4.340 0.003 0.000 0.284 97 L C -0.916 175.979 176.870 0.040 0.000 1.023 97 L CA -0.475 54.392 54.840 0.045 0.000 0.810 97 L CB 0.907 43.014 42.059 0.080 0.000 1.231 97 L HN 0.843 nan 8.230 nan 0.000 0.423 98 N N 4.261 122.995 118.700 0.057 0.000 2.225 98 N HA 0.800 5.542 4.740 0.003 0.000 0.298 98 N C -1.227 174.346 175.510 0.105 0.000 1.076 98 N CA -0.388 52.654 53.050 -0.014 0.000 0.792 98 N CB 1.980 40.448 38.487 -0.033 0.000 1.498 98 N HN 0.414 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574