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 1gnn_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PNNIIGRNLL 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 0.000 177.316 177.300 0.027 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 1.839 121.658 119.800 0.031 0.000 2.333 2 Q HA 0.594 4.921 4.340 -0.022 0.000 0.268 2 Q C -0.953 175.070 176.000 0.038 0.000 1.007 2 Q CA -0.683 55.140 55.803 0.033 0.000 0.810 2 Q CB 1.316 30.076 28.738 0.038 0.000 1.264 2 Q HN 0.452 nan 8.270 nan 0.000 0.452 3 I N 3.825 124.414 120.570 0.032 0.000 2.362 3 I HA 0.270 4.427 4.170 -0.022 0.000 0.289 3 I C 0.505 176.647 176.117 0.041 0.000 0.994 3 I CA -0.650 60.672 61.300 0.036 0.000 1.158 3 I CB 1.568 39.579 38.000 0.018 0.000 1.315 3 I HN 0.606 nan 8.210 nan 0.000 0.451 4 T N 3.652 118.251 114.554 0.076 0.000 2.918 4 T HA 0.526 4.863 4.350 -0.022 0.000 0.283 4 T C 0.551 175.268 174.700 0.029 0.000 1.001 4 T CA -0.755 61.397 62.100 0.088 0.000 1.041 4 T CB 1.890 70.910 68.868 0.254 0.000 1.028 4 T HN 0.482 nan 8.240 nan 0.000 0.511 5 L N 0.314 121.446 121.223 -0.153 0.000 2.741 5 L HA 0.285 4.612 4.340 -0.022 0.000 0.237 5 L C 1.166 177.845 176.870 -0.318 0.000 1.178 5 L CA -0.501 54.204 54.840 -0.225 0.000 0.973 5 L CB -0.363 41.545 42.059 -0.251 0.000 1.255 5 L HN 0.779 nan 8.230 nan 0.000 0.498 6 W N 0.541 121.837 121.300 -0.007 0.000 2.392 6 W HA -0.117 4.530 4.660 -0.021 0.000 0.279 6 W C 1.432 177.947 176.519 -0.007 0.000 1.225 6 W CA 0.242 57.582 57.345 -0.007 0.000 1.233 6 W CB -0.006 29.452 29.460 -0.005 0.000 1.122 6 W HN 0.173 nan 8.180 nan 0.000 0.561 7 Q N -0.654 119.256 119.800 0.183 0.000 2.399 7 Q HA 0.408 4.735 4.340 -0.022 0.000 0.276 7 Q C -0.473 175.552 176.000 0.043 0.000 1.098 7 Q CA -1.004 54.861 55.803 0.102 0.000 0.827 7 Q CB 1.205 30.005 28.738 0.105 0.000 1.386 7 Q HN -0.209 nan 8.270 nan 0.000 0.443 8 R N 2.557 123.070 120.500 0.023 0.000 2.494 8 R HA 0.041 4.368 4.340 -0.022 0.000 0.291 8 R C -1.956 174.349 176.300 0.008 0.000 0.953 8 R CA -0.353 55.749 56.100 0.004 0.000 1.098 8 R CB 0.168 30.469 30.300 0.003 0.000 0.911 8 R HN 0.414 nan 8.270 nan 0.000 0.407 9 P HA 0.001 nan 4.420 nan 0.000 0.263 9 P C -0.877 176.422 177.300 -0.002 0.000 1.601 9 P CA 0.365 63.465 63.100 -0.000 0.000 1.161 9 P CB 0.271 31.964 31.700 -0.011 0.000 1.730 10 L N 3.435 124.660 121.223 0.004 0.000 2.325 10 L HA 0.625 4.952 4.340 -0.022 0.000 0.278 10 L C 0.135 177.007 176.870 0.004 0.000 1.023 10 L CA -0.923 53.918 54.840 0.002 0.000 0.811 10 L CB 2.255 44.316 42.059 0.005 0.000 1.249 10 L HN 0.075 nan 8.230 nan 0.000 0.431 11 V N 1.079 120.993 119.914 0.000 0.000 3.087 11 V HA 0.393 4.500 4.120 -0.022 0.000 0.306 11 V C -0.443 175.654 176.094 0.004 0.000 1.187 11 V CA -0.443 61.859 62.300 0.004 0.000 0.999 11 V CB 2.994 34.816 31.823 -0.003 0.000 1.049 11 V HN 0.774 nan 8.190 nan 0.000 0.431 12 T N 5.782 120.342 114.554 0.010 0.000 2.832 12 T HA 0.585 4.921 4.350 -0.022 0.000 0.296 12 T C -0.218 174.490 174.700 0.013 0.000 0.968 12 T CA 0.176 62.282 62.100 0.010 0.000 1.107 12 T CB 0.200 69.076 68.868 0.013 0.000 0.916 12 T HN 0.635 nan 8.240 nan 0.000 0.517 13 I N -0.354 120.219 120.570 0.006 0.000 2.740 13 I HA 0.778 4.935 4.170 -0.022 0.000 0.303 13 I C -0.622 175.495 176.117 0.001 0.000 1.044 13 I CA -1.303 60.000 61.300 0.006 0.000 1.064 13 I CB 2.206 40.205 38.000 -0.002 0.000 1.249 13 I HN 0.353 nan 8.210 nan 0.000 0.433 14 K N 5.492 125.893 120.400 0.002 0.000 2.413 14 K HA 0.725 5.032 4.320 -0.022 0.000 0.257 14 K C -1.766 174.829 176.600 -0.008 0.000 0.946 14 K CA -0.682 55.604 56.287 -0.002 0.000 0.823 14 K CB 1.965 34.467 32.500 0.003 0.000 1.109 14 K HN 0.840 nan 8.250 nan 0.000 0.427 15 I N 2.843 123.402 120.570 -0.018 0.000 2.627 15 I HA 0.349 4.506 4.170 -0.022 0.000 0.288 15 I C 0.069 176.163 176.117 -0.038 0.000 1.202 15 I CA 0.085 61.367 61.300 -0.029 0.000 1.050 15 I CB 1.687 39.663 38.000 -0.040 0.000 1.264 15 I HN 0.855 nan 8.210 nan 0.000 0.429 16 G N 4.701 113.481 108.800 -0.033 0.000 2.273 16 G HA2 -0.051 3.896 3.960 -0.022 0.000 0.280 16 G HA3 -0.051 3.896 3.960 -0.022 0.000 0.280 16 G C 1.031 175.917 174.900 -0.023 0.000 1.047 16 G CA 0.513 45.592 45.100 -0.034 0.000 0.869 16 G HN 2.142 nan 8.290 nan 0.000 0.502 17 G N -2.035 106.757 108.800 -0.014 0.000 2.205 17 G HA2 -0.244 3.703 3.960 -0.022 0.000 0.261 17 G HA3 -0.244 3.703 3.960 -0.022 0.000 0.261 17 G C 0.246 175.139 174.900 -0.012 0.000 0.980 17 G CA 1.107 46.202 45.100 -0.010 0.000 0.632 17 G HN 1.223 nan 8.290 nan 0.000 0.533 18 Q N -0.429 119.360 119.800 -0.018 0.000 2.309 18 Q HA 0.693 5.020 4.340 -0.022 0.000 0.264 18 Q C -0.676 175.314 176.000 -0.016 0.000 1.008 18 Q CA -1.041 54.751 55.803 -0.019 0.000 0.853 18 Q CB 1.977 30.698 28.738 -0.029 0.000 1.314 18 Q HN 0.122 nan 8.270 nan 0.000 0.448 19 L N 2.677 123.892 121.223 -0.013 0.000 2.292 19 L HA 0.431 4.758 4.340 -0.022 0.000 0.284 19 L C -0.253 176.610 176.870 -0.012 0.000 1.065 19 L CA 0.464 55.299 54.840 -0.009 0.000 0.806 19 L CB 0.755 42.810 42.059 -0.006 0.000 1.175 19 L HN 0.529 nan 8.230 nan 0.000 0.431 20 K N 1.865 122.258 120.400 -0.011 0.000 2.495 20 K HA 0.539 4.846 4.320 -0.022 0.000 0.268 20 K C -1.138 175.456 176.600 -0.009 0.000 1.008 20 K CA -0.879 55.400 56.287 -0.014 0.000 0.882 20 K CB 2.320 34.807 32.500 -0.021 0.000 1.443 20 K HN 0.416 nan 8.250 nan 0.000 0.447 21 E N 0.549 120.743 120.200 -0.010 0.000 2.171 21 E HA 0.604 4.941 4.350 -0.022 0.000 0.271 21 E C -1.453 175.141 176.600 -0.010 0.000 0.916 21 E CA -0.764 55.632 56.400 -0.007 0.000 0.774 21 E CB 2.051 31.748 29.700 -0.005 0.000 1.128 21 E HN 0.573 nan 8.360 nan 0.000 0.403 22 A N 3.629 126.444 122.820 -0.009 0.000 2.435 22 A HA 0.521 4.828 4.320 -0.022 0.000 0.304 22 A C -1.090 176.488 177.584 -0.010 0.000 1.064 22 A CA -0.672 51.358 52.037 -0.012 0.000 0.727 22 A CB 1.137 20.129 19.000 -0.014 0.000 1.284 22 A HN 0.607 nan 8.150 nan 0.000 0.415 23 L N 1.763 122.979 121.223 -0.012 0.000 2.326 23 L HA 0.283 4.610 4.340 -0.022 0.000 0.278 23 L C -0.952 175.910 176.870 -0.014 0.000 1.092 23 L CA -0.826 54.007 54.840 -0.012 0.000 0.810 23 L CB 1.069 43.120 42.059 -0.013 0.000 1.153 23 L HN 0.598 nan 8.230 nan 0.000 0.439 24 L N 4.307 125.521 121.223 -0.016 0.000 2.315 24 L HA 0.236 4.563 4.340 -0.022 0.000 0.283 24 L C -0.182 176.677 176.870 -0.019 0.000 1.089 24 L CA 0.319 55.147 54.840 -0.019 0.000 0.833 24 L CB 0.489 42.535 42.059 -0.022 0.000 1.170 24 L HN 0.406 nan 8.230 nan 0.000 0.442 25 D N 1.168 121.558 120.400 -0.017 0.000 2.440 25 D HA 0.165 4.792 4.640 -0.022 0.000 0.252 25 D C 1.102 177.394 176.300 -0.014 0.000 1.180 25 D CA -0.155 53.835 54.000 -0.017 0.000 0.894 25 D CB 1.233 42.024 40.800 -0.014 0.000 1.111 25 D HN 0.608 nan 8.370 nan 0.000 0.544 26 T N -0.183 114.361 114.554 -0.016 0.000 3.035 26 T HA 0.030 4.367 4.350 -0.022 0.000 0.268 26 T C 1.694 176.389 174.700 -0.009 0.000 1.109 26 T CA 0.647 62.740 62.100 -0.011 0.000 1.119 26 T CB 0.014 68.876 68.868 -0.009 0.000 0.900 26 T HN 0.309 nan 8.240 nan 0.000 0.503 27 G N 0.620 109.412 108.800 -0.012 0.000 3.026 27 G HA2 0.496 4.443 3.960 -0.022 0.000 0.208 27 G HA3 0.496 4.443 3.960 -0.022 0.000 0.208 27 G C 0.342 175.239 174.900 -0.004 0.000 1.169 27 G CA -0.007 45.087 45.100 -0.009 0.000 0.788 27 G HN 0.819 nan 8.290 nan 0.000 0.533 28 A N 0.306 123.124 122.820 -0.003 0.000 2.291 28 A HA 0.531 4.838 4.320 -0.022 0.000 0.311 28 A C 0.687 178.273 177.584 0.003 0.000 1.224 28 A CA -0.537 51.500 52.037 0.001 0.000 0.821 28 A CB 0.977 19.977 19.000 -0.001 0.000 1.172 28 A HN 0.050 nan 8.150 nan 0.000 0.494 29 D N 1.056 121.460 120.400 0.006 0.000 2.117 29 D HA -0.084 4.543 4.640 -0.022 0.000 0.197 29 D C -0.037 176.269 176.300 0.010 0.000 0.987 29 D CA 1.585 55.590 54.000 0.008 0.000 0.829 29 D CB 0.249 41.055 40.800 0.011 0.000 0.961 29 D HN 0.602 nan 8.370 nan 0.000 0.460 30 D N -0.424 119.984 120.400 0.012 0.000 2.340 30 D HA 0.276 4.903 4.640 -0.022 0.000 0.243 30 D C -0.334 175.973 176.300 0.012 0.000 0.988 30 D CA -0.255 53.754 54.000 0.015 0.000 0.959 30 D CB 1.561 42.373 40.800 0.021 0.000 1.226 30 D HN -0.268 nan 8.370 nan 0.000 0.509 31 T N 0.509 115.071 114.554 0.014 0.000 2.749 31 T HA 0.384 4.721 4.350 -0.022 0.000 0.287 31 T C -0.535 174.169 174.700 0.007 0.000 0.970 31 T CA -0.468 61.636 62.100 0.007 0.000 0.980 31 T CB 0.978 69.849 68.868 0.005 0.000 0.924 31 T HN 0.050 nan 8.240 nan 0.000 0.456 32 V N 6.610 126.524 119.914 -0.001 0.000 2.444 32 V HA 0.589 4.696 4.120 -0.022 0.000 0.294 32 V C -1.460 174.624 176.094 -0.018 0.000 1.022 32 V CA -0.801 61.496 62.300 -0.004 0.000 0.850 32 V CB 1.091 32.915 31.823 0.001 0.000 0.992 32 V HN 0.607 nan 8.190 nan 0.000 0.426 33 L N 5.389 126.594 121.223 -0.030 0.000 2.362 33 L HA 0.564 4.891 4.340 -0.022 0.000 0.271 33 L C 0.347 177.188 176.870 -0.049 0.000 1.002 33 L CA -0.608 54.207 54.840 -0.042 0.000 0.818 33 L CB 1.882 43.907 42.059 -0.057 0.000 1.298 33 L HN 0.926 nan 8.230 nan 0.000 0.420 34 E N 1.078 121.252 120.200 -0.044 0.000 2.565 34 E HA -0.103 4.234 4.350 -0.022 0.000 0.268 34 E C -0.239 176.324 176.600 -0.060 0.000 1.000 34 E CA -0.172 56.201 56.400 -0.045 0.000 0.964 34 E CB 0.556 30.233 29.700 -0.038 0.000 0.955 34 E HN 0.312 nan 8.360 nan 0.000 0.459 35 E N 2.403 122.567 120.200 -0.061 0.000 2.606 35 E HA -0.010 4.327 4.350 -0.022 0.000 0.248 35 E C -0.309 176.246 176.600 -0.074 0.000 1.005 35 E CA 0.643 56.998 56.400 -0.074 0.000 0.946 35 E CB -0.048 29.616 29.700 -0.061 0.000 0.928 35 E HN 0.562 nan 8.360 nan 0.000 0.494 36 M N 0.437 119.978 119.600 -0.099 0.000 2.755 36 M HA 0.461 4.928 4.480 -0.022 0.000 0.273 36 M C -0.478 175.757 176.300 -0.109 0.000 1.278 36 M CA -0.916 54.328 55.300 -0.093 0.000 0.819 36 M CB 1.507 34.048 32.600 -0.098 0.000 1.694 36 M HN -0.113 nan 8.290 nan 0.000 0.460 37 S N 1.649 117.299 115.700 -0.083 0.000 2.405 37 S HA 0.620 5.077 4.470 -0.022 0.000 0.291 37 S C -0.981 173.560 174.600 -0.098 0.000 1.137 37 S CA -0.473 57.688 58.200 -0.065 0.000 1.061 37 S CB -0.174 63.007 63.200 -0.031 0.000 1.001 37 S HN 0.445 nan 8.310 nan 0.000 0.507 38 L N 6.650 127.801 121.223 -0.119 0.000 2.409 38 L HA 0.543 4.870 4.340 -0.022 0.000 0.272 38 L C -2.207 174.698 176.870 0.058 0.000 0.980 38 L CA -1.829 52.901 54.840 -0.184 0.000 0.826 38 L CB 1.626 43.309 42.059 -0.626 0.000 1.268 38 L HN 0.349 nan 8.230 nan 0.000 0.407 39 P HA 0.551 nan 4.420 nan 0.000 0.271 39 P C -0.049 177.427 177.300 0.294 0.000 1.218 39 P CA 0.223 63.423 63.100 0.167 0.000 0.780 39 P CB 1.255 33.012 31.700 0.095 0.000 0.901 40 G N 1.491 110.450 108.800 0.264 0.000 2.373 40 G HA2 -0.003 3.944 3.960 -0.022 0.000 0.634 40 G HA3 -0.003 3.944 3.960 -0.022 0.000 0.634 40 G C -1.303 173.703 174.900 0.178 0.000 1.267 40 G CA -0.974 44.262 45.100 0.226 0.000 1.008 40 G HN 0.685 nan 8.290 nan 0.000 0.497 41 R N -0.277 120.244 120.500 0.035 0.000 2.720 41 R HA 0.852 5.179 4.340 -0.022 0.000 0.272 41 R C 0.095 176.251 176.300 -0.239 0.000 0.991 41 R CA -0.353 55.667 56.100 -0.132 0.000 1.010 41 R CB 1.387 31.582 30.300 -0.174 0.000 1.141 41 R HN 0.844 nan 8.270 nan 0.000 0.494 42 W N -0.496 120.543 121.300 -0.435 0.000 3.042 42 W HA 0.592 5.249 4.660 -0.006 0.000 0.342 42 W C -1.519 174.858 176.519 -0.237 0.000 1.240 42 W CA -1.078 55.976 57.345 -0.486 0.000 1.166 42 W CB 0.684 29.681 29.460 -0.772 0.000 1.469 42 W HN 0.296 nan 8.180 nan 0.000 0.579 43 K N 1.281 121.772 120.400 0.152 0.000 2.270 43 K HA 0.461 4.768 4.320 -0.022 0.000 0.255 43 K C -2.614 174.211 176.600 0.376 0.000 0.936 43 K CA -1.781 54.566 56.287 0.099 0.000 0.809 43 K CB 2.048 34.566 32.500 0.029 0.000 1.131 43 K HN -0.128 nan 8.250 nan 0.000 0.427 44 P HA 0.005 nan 4.420 nan 0.000 0.266 44 P C -0.966 176.435 177.300 0.168 0.000 1.195 44 P CA -0.054 63.242 63.100 0.326 0.000 0.768 44 P CB 0.606 32.455 31.700 0.248 0.000 0.838 45 K N 2.398 122.877 120.400 0.131 0.000 2.548 45 K HA 0.650 4.957 4.320 -0.022 0.000 0.282 45 K C -1.492 175.149 176.600 0.069 0.000 1.006 45 K CA -0.772 55.565 56.287 0.082 0.000 0.892 45 K CB 1.611 34.159 32.500 0.079 0.000 1.499 45 K HN 0.386 nan 8.250 nan 0.000 0.433 46 M N 3.419 123.049 119.600 0.050 0.000 2.378 46 M HA 0.438 4.904 4.480 -0.022 0.000 0.289 46 M C -0.680 175.647 176.300 0.045 0.000 1.136 46 M CA -0.854 54.478 55.300 0.054 0.000 0.917 46 M CB 2.087 34.709 32.600 0.036 0.000 1.669 46 M HN 0.554 nan 8.290 nan 0.000 0.461 47 I N -0.997 119.610 120.570 0.061 0.000 2.957 47 I HA 1.049 5.206 4.170 -0.022 0.000 0.310 47 I C -0.228 175.941 176.117 0.087 0.000 1.063 47 I CA -0.867 60.467 61.300 0.056 0.000 1.033 47 I CB 2.212 40.239 38.000 0.045 0.000 1.230 47 I HN 0.665 nan 8.210 nan 0.000 0.447 48 G N 0.801 109.645 108.800 0.074 0.000 2.454 48 G HA2 0.783 4.730 3.960 -0.022 0.000 0.329 48 G HA3 0.783 4.730 3.960 -0.022 0.000 0.329 48 G C -0.675 174.259 174.900 0.057 0.000 1.177 48 G CA -0.475 44.679 45.100 0.091 0.000 0.951 48 G HN 1.132 nan 8.290 nan 0.000 0.485 49 G N -0.859 107.973 108.800 0.053 0.000 2.871 49 G HA2 0.470 4.417 3.960 -0.022 0.000 0.282 49 G HA3 0.470 4.417 3.960 -0.022 0.000 0.282 49 G C -1.133 173.783 174.900 0.026 0.000 1.212 49 G CA -0.791 44.327 45.100 0.030 0.000 0.812 49 G HN 0.711 nan 8.290 nan 0.000 0.547 50 I N 1.066 121.643 120.570 0.012 0.000 2.529 50 I HA 0.409 4.566 4.170 -0.022 0.000 0.284 50 I C 1.444 177.560 176.117 -0.000 0.000 1.082 50 I CA 1.990 63.293 61.300 0.006 0.000 1.406 50 I CB 1.268 39.267 38.000 -0.002 0.000 1.405 50 I HN 1.376 nan 8.210 nan 0.000 0.548 51 G N 3.557 112.354 108.800 -0.005 0.000 2.299 51 G HA2 -0.059 3.888 3.960 -0.022 0.000 0.237 51 G HA3 -0.059 3.888 3.960 -0.022 0.000 0.237 51 G C 0.551 175.429 174.900 -0.037 0.000 1.027 51 G CA -0.213 44.872 45.100 -0.024 0.000 0.619 51 G HN 1.656 nan 8.290 nan 0.000 0.513 52 G N -1.030 107.770 108.800 -0.000 0.000 2.260 52 G HA2 0.518 4.465 3.960 -0.022 0.000 0.250 52 G HA3 0.518 4.465 3.960 -0.022 0.000 0.250 52 G C -0.608 174.361 174.900 0.115 0.000 1.340 52 G CA 0.040 45.145 45.100 0.008 0.000 1.056 52 G HN 1.526 nan 8.290 nan 0.000 0.471 53 F N 0.835 120.786 119.950 0.001 0.000 2.480 53 F HA 0.858 5.371 4.527 -0.022 0.000 0.329 53 F C 0.574 176.375 175.800 0.002 0.000 1.091 53 F CA -1.800 56.201 58.000 0.002 0.000 0.972 53 F CB 1.174 40.177 39.000 0.005 0.000 1.150 53 F HN 0.695 nan 8.300 nan 0.000 0.467 54 I N -0.779 119.906 120.570 0.191 0.000 2.846 54 I HA 0.603 4.760 4.170 -0.022 0.000 0.307 54 I C -0.895 175.295 176.117 0.123 0.000 1.053 54 I CA -1.185 60.183 61.300 0.114 0.000 1.050 54 I CB 2.372 40.399 38.000 0.044 0.000 1.239 54 I HN 0.562 nan 8.210 nan 0.000 0.439 55 K N 3.889 124.345 120.400 0.094 0.000 2.211 55 K HA 0.603 4.910 4.320 -0.022 0.000 0.275 55 K C -0.966 175.655 176.600 0.036 0.000 1.024 55 K CA -0.429 55.905 56.287 0.077 0.000 0.887 55 K CB 1.580 34.128 32.500 0.080 0.000 1.084 55 K HN 0.673 nan 8.250 nan 0.000 0.463 56 V N 1.085 121.018 119.914 0.031 0.000 3.102 56 V HA 0.637 4.744 4.120 -0.022 0.000 0.312 56 V C -0.802 175.286 176.094 -0.010 0.000 1.135 56 V CA -1.327 60.970 62.300 -0.004 0.000 1.022 56 V CB 1.780 33.613 31.823 0.017 0.000 1.056 56 V HN 0.718 nan 8.190 nan 0.000 0.436 57 R N 1.285 121.733 120.500 -0.086 0.000 2.393 57 R HA 0.525 4.852 4.340 -0.022 0.000 0.310 57 R C -0.627 175.732 176.300 0.100 0.000 0.968 57 R CA -0.470 55.571 56.100 -0.097 0.000 0.867 57 R CB 1.780 31.631 30.300 -0.748 0.000 1.124 57 R HN 0.871 nan 8.270 nan 0.000 0.450 58 Q N 3.220 123.130 119.800 0.185 0.000 2.331 58 Q HA 0.199 4.526 4.340 -0.022 0.000 0.257 58 Q C -1.428 174.666 176.000 0.156 0.000 0.957 58 Q CA -0.483 55.427 55.803 0.178 0.000 0.923 58 Q CB 0.716 29.531 28.738 0.130 0.000 1.212 58 Q HN 0.528 nan 8.270 nan 0.000 0.443 59 Y N 2.618 122.985 120.300 0.112 0.000 2.331 59 Y HA 0.280 4.820 4.550 -0.016 0.000 0.338 59 Y C -0.449 175.493 175.900 0.071 0.000 0.976 59 Y CA -0.937 57.230 58.100 0.111 0.000 1.137 59 Y CB 1.345 39.853 38.460 0.080 0.000 1.172 59 Y HN 0.604 nan 8.280 nan 0.000 0.478 60 D N 1.880 122.386 120.400 0.177 0.000 2.253 60 D HA 0.232 4.859 4.640 -0.022 0.000 0.249 60 D C -0.265 176.102 176.300 0.112 0.000 1.049 60 D CA -0.336 53.733 54.000 0.114 0.000 0.929 60 D CB 0.811 41.653 40.800 0.070 0.000 1.176 60 D HN 0.517 nan 8.370 nan 0.000 0.437 61 Q N -0.245 119.604 119.800 0.081 0.000 2.434 61 Q HA -0.174 4.153 4.340 -0.022 0.000 0.299 61 Q C -0.491 175.552 176.000 0.072 0.000 1.286 61 Q CA 0.318 56.161 55.803 0.067 0.000 0.872 61 Q CB -0.953 27.818 28.738 0.056 0.000 1.193 61 Q HN 0.384 nan 8.270 nan 0.000 0.466 62 I N 1.104 121.719 120.570 0.075 0.000 2.428 62 I HA 0.171 4.328 4.170 -0.022 0.000 0.289 62 I C 0.502 176.639 176.117 0.033 0.000 1.019 62 I CA -0.725 60.608 61.300 0.055 0.000 1.351 62 I CB 0.790 38.816 38.000 0.043 0.000 1.412 62 I HN 0.201 nan 8.210 nan 0.000 0.513 63 L N 8.310 129.548 121.223 0.024 0.000 2.331 63 L HA 0.426 4.753 4.340 -0.022 0.000 0.278 63 L C -0.402 176.474 176.870 0.011 0.000 1.106 63 L CA 0.536 55.388 54.840 0.020 0.000 0.824 63 L CB 0.158 42.228 42.059 0.018 0.000 1.142 63 L HN 0.318 nan 8.230 nan 0.000 0.443 64 I N 4.207 124.785 120.570 0.014 0.000 2.647 64 I HA 0.388 4.545 4.170 -0.022 0.000 0.295 64 I C -0.673 175.457 176.117 0.022 0.000 1.078 64 I CA -0.704 60.602 61.300 0.010 0.000 1.048 64 I CB 2.052 40.056 38.000 0.007 0.000 1.239 64 I HN 0.589 nan 8.210 nan 0.000 0.421 65 E N 5.764 125.978 120.200 0.024 0.000 2.145 65 E HA 0.551 4.888 4.350 -0.022 0.000 0.270 65 E C -1.041 175.586 176.600 0.046 0.000 0.906 65 E CA -0.452 55.974 56.400 0.044 0.000 0.761 65 E CB 2.494 32.216 29.700 0.037 0.000 1.116 65 E HN 0.409 nan 8.360 nan 0.000 0.408 66 I N 2.434 123.042 120.570 0.064 0.000 2.330 66 I HA 0.144 4.301 4.170 -0.022 0.000 0.289 66 I C -0.039 176.126 176.117 0.080 0.000 1.001 66 I CA -0.774 60.549 61.300 0.039 0.000 1.193 66 I CB 1.295 39.291 38.000 -0.007 0.000 1.345 66 I HN 0.713 nan 8.210 nan 0.000 0.461 67 C N 6.260 125.603 119.300 0.070 0.000 3.563 67 C HA -0.160 4.287 4.460 -0.022 0.000 0.284 67 C C 1.568 176.695 174.990 0.228 0.000 1.356 67 C CA 0.643 59.727 59.018 0.111 0.000 2.166 67 C CB -2.512 25.274 27.740 0.075 0.000 1.399 67 C HN 1.291 nan 8.230 nan 0.000 0.583 68 G N 1.589 110.470 108.800 0.136 0.000 2.412 68 G HA2 -0.234 3.713 3.960 -0.022 0.000 0.297 68 G HA3 -0.234 3.713 3.960 -0.022 0.000 0.297 68 G C -0.357 174.591 174.900 0.080 0.000 0.965 68 G CA 1.059 46.209 45.100 0.082 0.000 1.134 68 G HN 1.040 nan 8.290 nan 0.000 0.511 69 H N -0.721 118.350 119.070 0.003 0.000 2.637 69 H HA 0.579 5.122 4.556 -0.022 0.000 0.363 69 H C 0.179 175.509 175.328 0.004 0.000 1.131 69 H CA -0.718 55.333 56.048 0.004 0.000 1.183 69 H CB 1.397 31.162 29.762 0.005 0.000 1.637 69 H HN 0.324 nan 8.280 nan 0.000 0.531 70 K N 1.617 122.086 120.400 0.115 0.000 2.138 70 K HA 0.863 5.170 4.320 -0.022 0.000 0.263 70 K C -0.842 175.797 176.600 0.065 0.000 0.965 70 K CA -1.023 55.306 56.287 0.070 0.000 0.868 70 K CB 2.349 34.871 32.500 0.037 0.000 1.083 70 K HN 0.583 nan 8.250 nan 0.000 0.443 71 A N 2.922 125.770 122.820 0.047 0.000 2.556 71 A HA 0.748 5.055 4.320 -0.022 0.000 0.294 71 A C -1.275 176.327 177.584 0.030 0.000 1.091 71 A CA -0.818 51.241 52.037 0.037 0.000 0.704 71 A CB 1.135 20.154 19.000 0.031 0.000 1.300 71 A HN 0.689 nan 8.150 nan 0.000 0.406 72 I N 0.443 121.030 120.570 0.028 0.000 2.545 72 I HA 0.697 4.854 4.170 -0.022 0.000 0.292 72 I C 0.463 176.598 176.117 0.031 0.000 1.040 72 I CA -0.089 61.229 61.300 0.029 0.000 1.068 72 I CB 2.512 40.530 38.000 0.030 0.000 1.251 72 I HN 1.021 nan 8.210 nan 0.000 0.424 73 G N 2.853 111.675 108.800 0.036 0.000 2.488 73 G HA2 0.383 4.330 3.960 -0.022 0.000 0.301 73 G HA3 0.383 4.330 3.960 -0.022 0.000 0.301 73 G C -1.385 173.547 174.900 0.053 0.000 1.339 73 G CA -0.523 44.600 45.100 0.039 0.000 0.803 73 G HN 0.354 nan 8.290 nan 0.000 0.482 74 T N 0.016 114.603 114.554 0.056 0.000 2.897 74 T HA 0.535 4.872 4.350 -0.022 0.000 0.294 74 T C -0.381 174.361 174.700 0.070 0.000 1.004 74 T CA -0.125 62.021 62.100 0.077 0.000 1.106 74 T CB 1.600 70.508 68.868 0.065 0.000 0.949 74 T HN 0.548 nan 8.240 nan 0.000 0.520 75 V N 4.417 124.390 119.914 0.098 0.000 2.525 75 V HA 0.382 4.489 4.120 -0.022 0.000 0.299 75 V C -0.398 175.758 176.094 0.103 0.000 1.034 75 V CA -0.811 61.528 62.300 0.065 0.000 0.863 75 V CB 1.582 33.416 31.823 0.019 0.000 0.999 75 V HN 0.724 nan 8.190 nan 0.000 0.423 76 L N 5.341 126.604 121.223 0.066 0.000 2.307 76 L HA 0.667 4.994 4.340 -0.022 0.000 0.282 76 L C -0.611 176.275 176.870 0.026 0.000 1.051 76 L CA -0.763 54.122 54.840 0.074 0.000 0.804 76 L CB 1.854 43.944 42.059 0.051 0.000 1.197 76 L HN 0.320 nan 8.230 nan 0.000 0.431 77 V N 2.478 122.400 119.914 0.015 0.000 2.376 77 V HA 0.848 4.955 4.120 -0.022 0.000 0.287 77 V C 0.305 176.361 176.094 -0.064 0.000 1.015 77 V CA -0.190 62.080 62.300 -0.052 0.000 0.834 77 V CB 1.184 32.942 31.823 -0.107 0.000 1.001 77 V HN 1.012 nan 8.190 nan 0.000 0.428 78 G N 5.217 113.984 108.800 -0.054 0.000 2.561 78 G HA2 0.460 4.407 3.960 -0.022 0.000 0.310 78 G HA3 0.460 4.407 3.960 -0.022 0.000 0.310 78 G C -2.900 171.976 174.900 -0.038 0.000 1.292 78 G CA -0.561 44.508 45.100 -0.052 0.000 0.811 78 G HN 0.309 nan 8.290 nan 0.000 0.482 79 P HA 0.103 nan 4.420 nan 0.000 0.301 79 P C 0.476 177.763 177.300 -0.020 0.000 1.560 79 P CA 0.589 63.674 63.100 -0.025 0.000 0.784 79 P CB -0.577 31.111 31.700 -0.021 0.000 1.715 80 T N 1.489 116.031 114.554 -0.020 0.000 2.897 80 T HA 0.234 4.571 4.350 -0.022 0.000 0.294 80 T C -0.940 173.748 174.700 -0.019 0.000 1.004 80 T CA -1.762 60.328 62.100 -0.017 0.000 1.106 80 T CB 0.588 69.447 68.868 -0.015 0.000 0.949 80 T HN 0.001 nan 8.240 nan 0.000 0.520 81 P HA 0.008 nan 4.420 nan 0.000 0.216 81 P C -0.184 177.106 177.300 -0.017 0.000 1.153 81 P CA 1.027 64.117 63.100 -0.018 0.000 0.848 81 P CB 0.132 31.822 31.700 -0.017 0.000 0.787 82 N N -1.210 117.480 118.700 -0.016 0.000 2.577 82 N HA 0.248 4.975 4.740 -0.022 0.000 0.285 82 N C -0.572 174.928 175.510 -0.017 0.000 1.309 82 N CA -0.797 52.243 53.050 -0.016 0.000 0.798 82 N CB 0.721 39.200 38.487 -0.014 0.000 1.463 82 N HN -0.190 nan 8.380 nan 0.000 0.518 83 N N 0.772 119.462 118.700 -0.018 0.000 2.472 83 N HA 0.387 5.114 4.740 -0.022 0.000 0.277 83 N C -1.004 174.496 175.510 -0.016 0.000 1.081 83 N CA 0.035 53.073 53.050 -0.020 0.000 0.973 83 N CB 0.964 39.438 38.487 -0.022 0.000 1.105 83 N HN 0.385 nan 8.380 nan 0.000 0.470 84 I N 2.619 123.180 120.570 -0.015 0.000 2.465 84 I HA 0.348 4.505 4.170 -0.022 0.000 0.291 84 I C -0.321 175.789 176.117 -0.011 0.000 1.014 84 I CA -0.865 60.427 61.300 -0.012 0.000 1.093 84 I CB 1.788 39.783 38.000 -0.009 0.000 1.267 84 I HN 0.129 nan 8.210 nan 0.000 0.431 85 I N 4.741 125.304 120.570 -0.012 0.000 2.315 85 I HA 0.478 4.635 4.170 -0.022 0.000 0.291 85 I C 0.766 176.877 176.117 -0.010 0.000 1.006 85 I CA -0.047 61.246 61.300 -0.011 0.000 1.265 85 I CB 0.753 38.743 38.000 -0.016 0.000 1.387 85 I HN 0.690 nan 8.210 nan 0.000 0.475 86 G N 5.693 114.490 108.800 -0.005 0.000 2.887 86 G HA2 0.450 4.397 3.960 -0.022 0.000 0.277 86 G HA3 0.450 4.397 3.960 -0.022 0.000 0.277 86 G C 0.758 175.656 174.900 -0.003 0.000 1.346 86 G CA -0.539 44.559 45.100 -0.003 0.000 1.058 86 G HN 0.535 nan 8.290 nan 0.000 0.535 87 R N 0.199 120.699 120.500 -0.000 0.000 2.152 87 R HA -0.114 4.213 4.340 -0.022 0.000 0.232 87 R C 2.374 178.676 176.300 0.003 0.000 1.117 87 R CA 1.327 57.427 56.100 0.000 0.000 0.981 87 R CB -0.162 30.139 30.300 0.003 0.000 0.870 87 R HN 0.679 nan 8.270 nan 0.000 0.451 88 N N 0.977 119.681 118.700 0.006 0.000 2.149 88 N HA -0.190 4.537 4.740 -0.022 0.000 0.188 88 N C 1.414 176.929 175.510 0.008 0.000 1.019 88 N CA 1.451 54.507 53.050 0.010 0.000 0.857 88 N CB -0.127 38.369 38.487 0.015 0.000 0.997 88 N HN 0.142 nan 8.380 nan 0.000 0.426 89 L N 0.633 121.858 121.223 0.004 0.000 2.253 89 L HA 0.264 4.591 4.340 -0.022 0.000 0.205 89 L C 2.546 179.409 176.870 -0.011 0.000 1.078 89 L CA 0.391 55.231 54.840 0.000 0.000 0.805 89 L CB -1.161 40.898 42.059 -0.001 0.000 0.963 89 L HN 0.102 nan 8.230 nan 0.000 0.459 90 L N -0.256 120.958 121.223 -0.016 0.000 2.127 90 L HA -0.213 4.114 4.340 -0.022 0.000 0.211 90 L C 2.420 179.277 176.870 -0.021 0.000 1.089 90 L CA 1.789 56.614 54.840 -0.025 0.000 0.757 90 L CB -1.118 40.928 42.059 -0.021 0.000 0.899 90 L HN 0.396 nan 8.230 nan 0.000 0.434 91 T N -3.945 110.604 114.554 -0.009 0.000 2.995 91 T HA -0.174 4.163 4.350 -0.022 0.000 0.269 91 T C 1.783 176.482 174.700 -0.002 0.000 1.091 91 T CA 0.725 62.822 62.100 -0.004 0.000 1.128 91 T CB -0.077 68.792 68.868 0.001 0.000 0.891 91 T HN 0.340 nan 8.240 nan 0.000 0.492 92 Q N 0.794 120.593 119.800 -0.001 0.000 2.123 92 Q HA 0.106 4.433 4.340 -0.022 0.000 0.199 92 Q C 2.167 178.172 176.000 0.009 0.000 0.966 92 Q CA 1.282 57.089 55.803 0.008 0.000 0.845 92 Q CB -0.258 28.488 28.738 0.014 0.000 0.907 92 Q HN 0.861 nan 8.270 nan 0.000 0.439 93 I N -3.742 116.817 120.570 -0.019 0.000 3.749 93 I HA 0.327 4.484 4.170 -0.022 0.000 0.314 93 I C 0.782 176.866 176.117 -0.056 0.000 1.267 93 I CA 0.537 61.806 61.300 -0.052 0.000 1.169 93 I CB -0.255 37.636 38.000 -0.182 0.000 1.009 93 I HN 0.160 nan 8.210 nan 0.000 0.444 94 G N 1.431 110.218 108.800 -0.023 0.000 2.176 94 G HA2 -0.314 3.633 3.960 -0.022 0.000 0.252 94 G HA3 -0.314 3.633 3.960 -0.022 0.000 0.252 94 G C 0.213 175.098 174.900 -0.025 0.000 1.024 94 G CA 0.091 45.183 45.100 -0.013 0.000 0.755 94 G HN 0.640 nan 8.290 nan 0.000 0.507 95 C N 2.085 121.363 119.300 -0.037 0.000 2.514 95 C HA 0.806 5.253 4.460 -0.022 0.000 0.392 95 C C 1.223 176.204 174.990 -0.014 0.000 1.294 95 C CA 0.681 59.678 59.018 -0.034 0.000 1.957 95 C CB -0.402 27.308 27.740 -0.050 0.000 2.541 95 C HN 1.046 nan 8.230 nan 0.000 0.569 96 T N 4.509 119.060 114.554 -0.006 0.000 2.930 96 T HA 0.667 5.004 4.350 -0.022 0.000 0.290 96 T C -0.953 173.757 174.700 0.016 0.000 1.052 96 T CA -0.894 61.209 62.100 0.005 0.000 1.017 96 T CB 1.395 70.266 68.868 0.005 0.000 1.137 96 T HN 0.494 nan 8.240 nan 0.000 0.511 97 L N 2.187 123.429 121.223 0.032 0.000 2.313 97 L HA 0.552 4.879 4.340 -0.022 0.000 0.283 97 L C -0.636 176.284 176.870 0.082 0.000 1.013 97 L CA -0.687 54.190 54.840 0.063 0.000 0.816 97 L CB 1.125 43.233 42.059 0.083 0.000 1.236 97 L HN 0.726 nan 8.230 nan 0.000 0.419 98 N N 4.859 123.617 118.700 0.097 0.000 2.372 98 N HA 0.567 5.294 4.740 -0.022 0.000 0.285 98 N C -1.106 174.528 175.510 0.206 0.000 1.008 98 N CA -0.130 52.975 53.050 0.091 0.000 0.880 98 N CB 2.164 40.685 38.487 0.056 0.000 1.239 98 N HN 0.474 nan 8.380 nan 0.000 0.484 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.514 4.527 -0.022 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574