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 1pro_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG 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 0.000 177.314 177.300 0.024 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.509 120.327 119.800 0.029 0.000 2.293 2 Q HA 0.663 4.992 4.340 -0.018 0.000 0.261 2 Q C -0.946 175.076 176.000 0.038 0.000 0.960 2 Q CA -0.659 55.163 55.803 0.032 0.000 0.882 2 Q CB 0.964 29.725 28.738 0.037 0.000 1.275 2 Q HN 0.344 nan 8.270 nan 0.000 0.445 3 I N 3.783 124.373 120.570 0.034 0.000 2.389 3 I HA 0.275 4.434 4.170 -0.018 0.000 0.288 3 I C 0.294 176.438 176.117 0.045 0.000 0.999 3 I CA -0.713 60.610 61.300 0.038 0.000 1.129 3 I CB 1.812 39.823 38.000 0.019 0.000 1.288 3 I HN 0.671 nan 8.210 nan 0.000 0.444 4 T N 3.507 118.112 114.554 0.084 0.000 2.847 4 T HA 0.520 4.860 4.350 -0.018 0.000 0.279 4 T C 0.398 175.111 174.700 0.022 0.000 0.984 4 T CA -0.685 61.468 62.100 0.089 0.000 0.988 4 T CB 1.584 70.618 68.868 0.277 0.000 1.040 4 T HN 0.464 nan 8.240 nan 0.000 0.528 5 L N 0.022 121.145 121.223 -0.168 0.000 3.017 5 L HA 0.322 4.651 4.340 -0.018 0.000 0.255 5 L C 0.856 177.575 176.870 -0.251 0.000 1.247 5 L CA -0.543 54.179 54.840 -0.196 0.000 1.038 5 L CB -0.243 41.677 42.059 -0.233 0.000 1.380 5 L HN 0.767 nan 8.230 nan 0.000 0.548 6 W N -0.033 121.264 121.300 -0.006 0.000 2.425 6 W HA -0.026 4.624 4.660 -0.018 0.000 0.277 6 W C 1.414 177.930 176.519 -0.007 0.000 1.231 6 W CA 0.292 57.633 57.345 -0.007 0.000 1.248 6 W CB 0.211 29.668 29.460 -0.004 0.000 1.117 6 W HN 0.166 nan 8.180 nan 0.000 0.568 7 Q N -0.337 119.563 119.800 0.167 0.000 2.445 7 Q HA 0.339 4.668 4.340 -0.018 0.000 0.281 7 Q C -0.136 175.887 176.000 0.040 0.000 1.101 7 Q CA -1.135 54.723 55.803 0.093 0.000 0.833 7 Q CB 1.327 30.119 28.738 0.091 0.000 1.416 7 Q HN -0.046 nan 8.270 nan 0.000 0.451 8 R N 2.112 122.626 120.500 0.023 0.000 2.537 8 R HA 0.041 4.370 4.340 -0.018 0.000 0.281 8 R C -1.803 174.502 176.300 0.008 0.000 0.988 8 R CA -0.707 55.397 56.100 0.006 0.000 1.077 8 R CB -0.102 30.201 30.300 0.004 0.000 0.932 8 R HN 0.228 nan 8.270 nan 0.000 0.409 9 P HA 0.062 nan 4.420 nan 0.000 0.252 9 P C -0.814 176.486 177.300 0.000 0.000 1.727 9 P CA 0.254 63.354 63.100 0.000 0.000 1.134 9 P CB 0.159 31.853 31.700 -0.010 0.000 1.876 10 L N 2.722 123.948 121.223 0.006 0.000 2.322 10 L HA 0.602 4.931 4.340 -0.018 0.000 0.279 10 L C 0.434 177.307 176.870 0.006 0.000 1.036 10 L CA -0.914 53.929 54.840 0.004 0.000 0.807 10 L CB 2.044 44.107 42.059 0.006 0.000 1.226 10 L HN 0.049 nan 8.230 nan 0.000 0.433 11 V N 0.845 120.762 119.914 0.004 0.000 3.007 11 V HA 0.490 4.599 4.120 -0.018 0.000 0.311 11 V C -0.226 175.873 176.094 0.008 0.000 1.120 11 V CA -0.467 61.838 62.300 0.007 0.000 0.980 11 V CB 2.935 34.758 31.823 0.001 0.000 1.033 11 V HN 0.890 nan 8.190 nan 0.000 0.429 12 T N 3.513 118.074 114.554 0.013 0.000 2.869 12 T HA 0.693 5.032 4.350 -0.018 0.000 0.295 12 T C -0.355 174.353 174.700 0.014 0.000 0.987 12 T CA -0.293 61.814 62.100 0.011 0.000 1.109 12 T CB 0.720 69.596 68.868 0.013 0.000 0.932 12 T HN 0.804 nan 8.240 nan 0.000 0.518 13 I N -0.957 119.617 120.570 0.007 0.000 2.785 13 I HA 0.747 4.906 4.170 -0.018 0.000 0.302 13 I C -0.716 175.402 176.117 0.002 0.000 1.069 13 I CA -1.432 59.872 61.300 0.007 0.000 1.045 13 I CB 2.407 40.407 38.000 0.001 0.000 1.236 13 I HN 0.628 nan 8.210 nan 0.000 0.429 14 K N 5.129 125.530 120.400 0.002 0.000 2.413 14 K HA 0.740 5.049 4.320 -0.018 0.000 0.257 14 K C -1.891 174.703 176.600 -0.010 0.000 0.946 14 K CA -0.558 55.727 56.287 -0.004 0.000 0.823 14 K CB 1.523 34.023 32.500 0.000 0.000 1.109 14 K HN 0.727 nan 8.250 nan 0.000 0.427 15 I N 1.902 122.459 120.570 -0.021 0.000 2.607 15 I HA 0.347 4.506 4.170 -0.018 0.000 0.290 15 I C 0.532 176.623 176.117 -0.043 0.000 1.129 15 I CA -0.667 60.613 61.300 -0.033 0.000 1.042 15 I CB 2.059 40.029 38.000 -0.051 0.000 1.242 15 I HN 0.744 nan 8.210 nan 0.000 0.421 16 G N 3.591 112.364 108.800 -0.045 0.000 2.305 16 G HA2 0.108 4.057 3.960 -0.018 0.000 0.287 16 G HA3 0.108 4.057 3.960 -0.018 0.000 0.287 16 G C 1.084 175.964 174.900 -0.032 0.000 1.036 16 G CA 0.634 45.705 45.100 -0.048 0.000 0.887 16 G HN 2.131 nan 8.290 nan 0.000 0.505 17 G N -2.128 106.659 108.800 -0.022 0.000 2.189 17 G HA2 -0.252 3.698 3.960 -0.018 0.000 0.267 17 G HA3 -0.252 3.698 3.960 -0.018 0.000 0.267 17 G C 0.235 175.125 174.900 -0.016 0.000 0.975 17 G CA 1.304 46.395 45.100 -0.015 0.000 0.644 17 G HN 1.221 nan 8.290 nan 0.000 0.537 18 Q N -0.801 118.987 119.800 -0.021 0.000 2.306 18 Q HA 0.735 5.064 4.340 -0.018 0.000 0.265 18 Q C -0.609 175.380 176.000 -0.017 0.000 1.022 18 Q CA -1.056 54.735 55.803 -0.020 0.000 0.853 18 Q CB 1.903 30.625 28.738 -0.027 0.000 1.327 18 Q HN 0.111 nan 8.270 nan 0.000 0.449 19 L N 2.337 123.553 121.223 -0.013 0.000 2.295 19 L HA 0.496 4.825 4.340 -0.018 0.000 0.285 19 L C -0.361 176.503 176.870 -0.011 0.000 1.035 19 L CA 0.177 55.011 54.840 -0.009 0.000 0.806 19 L CB 0.958 43.014 42.059 -0.005 0.000 1.214 19 L HN 0.521 nan 8.230 nan 0.000 0.426 20 K N 2.083 122.477 120.400 -0.010 0.000 2.509 20 K HA 0.567 4.876 4.320 -0.018 0.000 0.266 20 K C -1.069 175.527 176.600 -0.006 0.000 0.987 20 K CA -0.902 55.379 56.287 -0.011 0.000 0.868 20 K CB 2.635 35.125 32.500 -0.016 0.000 1.421 20 K HN 0.450 nan 8.250 nan 0.000 0.444 21 E N 0.440 120.636 120.200 -0.006 0.000 2.191 21 E HA 0.631 4.971 4.350 -0.018 0.000 0.274 21 E C -1.327 175.270 176.600 -0.005 0.000 0.948 21 E CA -0.844 55.554 56.400 -0.003 0.000 0.802 21 E CB 2.048 31.747 29.700 -0.001 0.000 1.137 21 E HN 0.572 nan 8.360 nan 0.000 0.397 22 A N 2.930 125.747 122.820 -0.004 0.000 2.515 22 A HA 0.489 4.798 4.320 -0.018 0.000 0.298 22 A C -1.199 176.381 177.584 -0.006 0.000 1.059 22 A CA -0.687 51.346 52.037 -0.006 0.000 0.698 22 A CB 0.996 19.992 19.000 -0.007 0.000 1.289 22 A HN 0.577 nan 8.150 nan 0.000 0.404 23 L N 1.822 123.041 121.223 -0.007 0.000 2.331 23 L HA 0.214 4.543 4.340 -0.018 0.000 0.278 23 L C -0.730 176.133 176.870 -0.010 0.000 1.106 23 L CA -0.775 54.060 54.840 -0.008 0.000 0.824 23 L CB 0.835 42.888 42.059 -0.010 0.000 1.142 23 L HN 0.546 nan 8.230 nan 0.000 0.443 24 L N 4.317 125.532 121.223 -0.012 0.000 2.325 24 L HA 0.202 4.532 4.340 -0.018 0.000 0.284 24 L C -0.042 176.818 176.870 -0.016 0.000 1.089 24 L CA 0.392 55.223 54.840 -0.016 0.000 0.836 24 L CB 0.308 42.355 42.059 -0.019 0.000 1.184 24 L HN 0.425 nan 8.230 nan 0.000 0.444 25 D N 1.479 121.871 120.400 -0.014 0.000 2.446 25 D HA 0.145 4.775 4.640 -0.018 0.000 0.251 25 D C 1.178 177.471 176.300 -0.012 0.000 1.137 25 D CA -0.118 53.873 54.000 -0.014 0.000 0.890 25 D CB 1.239 42.033 40.800 -0.011 0.000 1.071 25 D HN 0.630 nan 8.370 nan 0.000 0.528 26 T N -0.253 114.293 114.554 -0.014 0.000 3.007 26 T HA 0.001 4.340 4.350 -0.018 0.000 0.270 26 T C 1.755 176.451 174.700 -0.008 0.000 1.107 26 T CA 0.770 62.864 62.100 -0.009 0.000 1.118 26 T CB 0.046 68.909 68.868 -0.009 0.000 0.889 26 T HN 0.295 nan 8.240 nan 0.000 0.506 27 G N 0.835 109.628 108.800 -0.011 0.000 2.813 27 G HA2 0.447 4.396 3.960 -0.018 0.000 0.209 27 G HA3 0.447 4.396 3.960 -0.018 0.000 0.209 27 G C 0.516 175.414 174.900 -0.003 0.000 1.150 27 G CA 0.074 45.168 45.100 -0.009 0.000 0.785 27 G HN 0.828 nan 8.290 nan 0.000 0.535 28 A N 0.504 123.323 122.820 -0.002 0.000 2.260 28 A HA 0.524 4.833 4.320 -0.018 0.000 0.308 28 A C 0.674 178.261 177.584 0.005 0.000 1.254 28 A CA -0.468 51.571 52.037 0.003 0.000 0.874 28 A CB 0.790 19.791 19.000 0.002 0.000 1.153 28 A HN 0.047 nan 8.150 nan 0.000 0.527 29 D N 0.944 121.349 120.400 0.009 0.000 2.144 29 D HA -0.046 4.583 4.640 -0.018 0.000 0.200 29 D C 0.058 176.366 176.300 0.013 0.000 0.978 29 D CA 1.452 55.458 54.000 0.010 0.000 0.833 29 D CB 0.225 41.032 40.800 0.012 0.000 0.961 29 D HN 0.631 nan 8.370 nan 0.000 0.470 30 D N -0.275 120.134 120.400 0.016 0.000 2.340 30 D HA 0.251 4.880 4.640 -0.018 0.000 0.243 30 D C -0.221 176.090 176.300 0.018 0.000 0.988 30 D CA -0.259 53.753 54.000 0.020 0.000 0.959 30 D CB 1.515 42.331 40.800 0.026 0.000 1.226 30 D HN -0.245 nan 8.370 nan 0.000 0.509 31 T N 0.505 115.071 114.554 0.021 0.000 2.767 31 T HA 0.417 4.757 4.350 -0.018 0.000 0.288 31 T C -0.455 174.257 174.700 0.020 0.000 0.963 31 T CA -0.512 61.598 62.100 0.016 0.000 1.019 31 T CB 1.071 69.949 68.868 0.016 0.000 0.923 31 T HN 0.170 nan 8.240 nan 0.000 0.468 32 V N 6.208 126.129 119.914 0.012 0.000 2.623 32 V HA 0.684 4.793 4.120 -0.018 0.000 0.304 32 V C -1.566 174.527 176.094 -0.001 0.000 1.054 32 V CA -0.782 61.525 62.300 0.012 0.000 0.882 32 V CB 1.281 33.112 31.823 0.014 0.000 1.002 32 V HN 0.788 nan 8.190 nan 0.000 0.424 33 L N 5.567 126.786 121.223 -0.007 0.000 2.341 33 L HA 0.648 4.977 4.340 -0.018 0.000 0.267 33 L C 0.337 177.192 176.870 -0.025 0.000 1.009 33 L CA -0.858 53.971 54.840 -0.020 0.000 0.819 33 L CB 2.175 44.215 42.059 -0.032 0.000 1.323 33 L HN 0.786 nan 8.230 nan 0.000 0.425 34 E N 0.457 120.641 120.200 -0.028 0.000 2.410 34 E HA 0.060 4.399 4.350 -0.018 0.000 0.255 34 E C -0.579 175.996 176.600 -0.042 0.000 1.194 34 E CA -0.729 55.652 56.400 -0.032 0.000 0.955 34 E CB 0.649 30.332 29.700 -0.028 0.000 0.988 34 E HN 0.358 nan 8.360 nan 0.000 0.461 35 E N 1.037 121.211 120.200 -0.044 0.000 2.558 35 E HA 0.020 4.359 4.350 -0.018 0.000 0.255 35 E C -0.437 176.131 176.600 -0.053 0.000 0.968 35 E CA 0.659 57.027 56.400 -0.052 0.000 0.939 35 E CB 0.108 29.779 29.700 -0.049 0.000 0.921 35 E HN 0.519 nan 8.360 nan 0.000 0.477 36 M N 2.218 121.778 119.600 -0.067 0.000 2.682 36 M HA 0.435 4.904 4.480 -0.018 0.000 0.272 36 M C -0.906 175.347 176.300 -0.079 0.000 1.232 36 M CA -1.156 54.103 55.300 -0.069 0.000 0.849 36 M CB 1.345 33.897 32.600 -0.079 0.000 1.695 36 M HN 0.130 nan 8.290 nan 0.000 0.481 37 N N 2.143 120.806 118.700 -0.061 0.000 2.400 37 N HA 0.432 5.161 4.740 -0.018 0.000 0.267 37 N C -2.113 173.346 175.510 -0.084 0.000 1.208 37 N CA 0.073 53.095 53.050 -0.047 0.000 0.951 37 N CB 0.054 38.525 38.487 -0.026 0.000 1.227 37 N HN 0.658 nan 8.380 nan 0.000 0.488 38 L N 5.841 126.994 121.223 -0.117 0.000 2.410 38 L HA 0.647 4.976 4.340 -0.018 0.000 0.270 38 L C -2.335 174.486 176.870 -0.081 0.000 0.983 38 L CA -1.795 52.908 54.840 -0.228 0.000 0.822 38 L CB 2.009 43.720 42.059 -0.579 0.000 1.285 38 L HN 0.443 nan 8.230 nan 0.000 0.409 39 P HA 0.601 nan 4.420 nan 0.000 0.285 39 P C -0.080 177.371 177.300 0.251 0.000 1.259 39 P CA 0.201 63.371 63.100 0.117 0.000 0.794 39 P CB 1.506 33.243 31.700 0.062 0.000 0.940 40 G N 2.118 111.086 108.800 0.280 0.000 2.500 40 G HA2 -0.114 3.835 3.960 -0.018 0.000 0.209 40 G HA3 -0.114 3.835 3.960 -0.018 0.000 0.209 40 G C -0.765 174.319 174.900 0.306 0.000 1.283 40 G CA -0.907 44.347 45.100 0.256 0.000 0.960 40 G HN 0.652 nan 8.290 nan 0.000 0.528 41 R N 0.137 120.714 120.500 0.128 0.000 2.531 41 R HA 0.571 4.900 4.340 -0.018 0.000 0.273 41 R C 0.153 176.364 176.300 -0.149 0.000 1.070 41 R CA 0.306 56.357 56.100 -0.082 0.000 1.112 41 R CB 0.569 30.791 30.300 -0.129 0.000 1.049 41 R HN 0.895 nan 8.270 nan 0.000 0.508 42 W N 0.262 121.340 121.300 -0.371 0.000 3.137 42 W HA 0.485 5.142 4.660 -0.005 0.000 0.324 42 W C -1.289 175.067 176.519 -0.272 0.000 1.253 42 W CA -0.891 56.124 57.345 -0.550 0.000 1.183 42 W CB 0.780 29.630 29.460 -1.017 0.000 1.424 42 W HN 0.250 nan 8.180 nan 0.000 0.566 43 K N 1.616 122.074 120.400 0.096 0.000 2.203 43 K HA 0.499 4.808 4.320 -0.018 0.000 0.251 43 K C -2.536 174.244 176.600 0.301 0.000 0.944 43 K CA -1.726 54.600 56.287 0.066 0.000 0.829 43 K CB 2.167 34.674 32.500 0.010 0.000 1.125 43 K HN -0.080 nan 8.250 nan 0.000 0.430 44 P HA 0.102 nan 4.420 nan 0.000 0.271 44 P C -1.009 176.370 177.300 0.130 0.000 1.216 44 P CA -0.125 63.127 63.100 0.253 0.000 0.776 44 P CB 0.711 32.546 31.700 0.225 0.000 0.881 45 K N 2.023 122.486 120.400 0.104 0.000 2.548 45 K HA 0.712 5.021 4.320 -0.018 0.000 0.282 45 K C -1.682 174.960 176.600 0.071 0.000 1.006 45 K CA -0.957 55.372 56.287 0.071 0.000 0.892 45 K CB 1.685 34.224 32.500 0.064 0.000 1.499 45 K HN 0.313 nan 8.250 nan 0.000 0.433 46 M N 3.161 122.797 119.600 0.060 0.000 2.393 46 M HA 0.509 4.979 4.480 -0.018 0.000 0.299 46 M C -1.340 175.004 176.300 0.074 0.000 1.103 46 M CA -0.644 54.707 55.300 0.084 0.000 0.910 46 M CB 1.627 34.253 32.600 0.044 0.000 1.659 46 M HN 0.537 nan 8.290 nan 0.000 0.445 47 I N 0.506 121.135 120.570 0.099 0.000 2.785 47 I HA 1.029 5.188 4.170 -0.018 0.000 0.302 47 I C -0.413 175.772 176.117 0.113 0.000 1.069 47 I CA -0.847 60.499 61.300 0.077 0.000 1.045 47 I CB 2.312 40.346 38.000 0.056 0.000 1.236 47 I HN 0.699 nan 8.210 nan 0.000 0.429 48 G N 2.168 111.021 108.800 0.089 0.000 2.416 48 G HA2 0.722 4.671 3.960 -0.018 0.000 0.329 48 G HA3 0.722 4.671 3.960 -0.018 0.000 0.329 48 G C -0.549 174.393 174.900 0.070 0.000 1.173 48 G CA -0.433 44.733 45.100 0.110 0.000 0.929 48 G HN 1.100 nan 8.290 nan 0.000 0.475 49 G N 0.022 108.860 108.800 0.064 0.000 3.183 49 G HA2 0.527 4.477 3.960 -0.018 0.000 0.247 49 G HA3 0.527 4.477 3.960 -0.018 0.000 0.247 49 G C -0.654 174.264 174.900 0.030 0.000 1.211 49 G CA -0.917 44.205 45.100 0.036 0.000 0.835 49 G HN 0.667 nan 8.290 nan 0.000 0.604 50 I N 1.200 121.779 120.570 0.016 0.000 2.529 50 I HA 0.354 4.513 4.170 -0.018 0.000 0.284 50 I C 1.480 177.602 176.117 0.008 0.000 1.082 50 I CA 1.687 62.993 61.300 0.011 0.000 1.406 50 I CB 1.204 39.205 38.000 0.002 0.000 1.405 50 I HN 1.042 nan 8.210 nan 0.000 0.548 51 G N 3.787 112.593 108.800 0.010 0.000 2.199 51 G HA2 -0.094 3.855 3.960 -0.018 0.000 0.254 51 G HA3 -0.094 3.855 3.960 -0.018 0.000 0.254 51 G C 0.427 175.327 174.900 0.001 0.000 0.982 51 G CA -0.059 45.041 45.100 -0.000 0.000 0.632 51 G HN 1.478 nan 8.290 nan 0.000 0.529 52 G N -1.253 107.568 108.800 0.035 0.000 2.302 52 G HA2 0.566 4.515 3.960 -0.018 0.000 0.276 52 G HA3 0.566 4.515 3.960 -0.018 0.000 0.276 52 G C -0.419 174.555 174.900 0.123 0.000 1.316 52 G CA -0.097 45.044 45.100 0.067 0.000 0.988 52 G HN 1.741 nan 8.290 nan 0.000 0.479 53 F N -0.121 119.829 119.950 -0.001 0.000 2.507 53 F HA 0.907 5.422 4.527 -0.020 0.000 0.327 53 F C 0.174 175.974 175.800 -0.001 0.000 1.068 53 F CA -1.543 56.456 58.000 -0.000 0.000 0.965 53 F CB 1.458 40.459 39.000 0.002 0.000 1.192 53 F HN 0.771 nan 8.300 nan 0.000 0.476 54 I N -0.421 120.249 120.570 0.166 0.000 2.730 54 I HA 0.652 4.811 4.170 -0.018 0.000 0.298 54 I C -1.175 175.026 176.117 0.140 0.000 1.089 54 I CA -1.306 60.031 61.300 0.062 0.000 1.041 54 I CB 2.225 40.228 38.000 0.005 0.000 1.235 54 I HN 0.646 nan 8.210 nan 0.000 0.423 55 K N 4.318 124.779 120.400 0.101 0.000 2.227 55 K HA 0.647 4.957 4.320 -0.018 0.000 0.280 55 K C -0.754 175.866 176.600 0.032 0.000 1.041 55 K CA -0.443 55.900 56.287 0.093 0.000 0.905 55 K CB 1.242 33.795 32.500 0.090 0.000 1.068 55 K HN 0.649 nan 8.250 nan 0.000 0.470 56 V N 0.832 120.763 119.914 0.029 0.000 3.074 56 V HA 0.665 4.774 4.120 -0.018 0.000 0.314 56 V C -0.755 175.317 176.094 -0.036 0.000 1.117 56 V CA -1.220 61.075 62.300 -0.008 0.000 1.014 56 V CB 1.889 33.726 31.823 0.023 0.000 1.057 56 V HN 0.715 nan 8.190 nan 0.000 0.438 57 R N 1.460 121.893 120.500 -0.111 0.000 2.393 57 R HA 0.519 4.849 4.340 -0.018 0.000 0.310 57 R C -0.712 175.595 176.300 0.011 0.000 0.968 57 R CA -0.471 55.514 56.100 -0.192 0.000 0.867 57 R CB 1.830 31.692 30.300 -0.730 0.000 1.124 57 R HN 0.882 nan 8.270 nan 0.000 0.450 58 Q N 3.454 123.298 119.800 0.073 0.000 2.340 58 Q HA 0.230 4.559 4.340 -0.018 0.000 0.259 58 Q C -1.471 174.561 176.000 0.052 0.000 0.964 58 Q CA -0.542 55.324 55.803 0.106 0.000 0.900 58 Q CB 0.845 29.640 28.738 0.094 0.000 1.228 58 Q HN 0.534 nan 8.270 nan 0.000 0.449 59 Y N 2.213 122.582 120.300 0.116 0.000 2.341 59 Y HA 0.333 4.876 4.550 -0.011 0.000 0.337 59 Y C -0.084 175.860 175.900 0.075 0.000 1.014 59 Y CA -0.661 57.508 58.100 0.115 0.000 1.111 59 Y CB 1.502 40.018 38.460 0.093 0.000 1.194 59 Y HN 0.576 nan 8.280 nan 0.000 0.462 60 D N 1.770 122.291 120.400 0.201 0.000 2.326 60 D HA 0.217 4.846 4.640 -0.018 0.000 0.251 60 D C -0.459 175.913 176.300 0.120 0.000 1.023 60 D CA -0.503 53.574 54.000 0.129 0.000 0.966 60 D CB 1.340 42.189 40.800 0.080 0.000 1.156 60 D HN 0.575 nan 8.370 nan 0.000 0.494 61 Q N -0.258 119.591 119.800 0.082 0.000 2.451 61 Q HA -0.162 4.167 4.340 -0.018 0.000 0.305 61 Q C -0.579 175.459 176.000 0.064 0.000 1.345 61 Q CA 0.430 56.271 55.803 0.064 0.000 0.854 61 Q CB -0.879 27.892 28.738 0.056 0.000 1.162 61 Q HN 0.343 nan 8.270 nan 0.000 0.440 62 I N 1.119 121.727 120.570 0.063 0.000 2.353 62 I HA 0.245 4.405 4.170 -0.018 0.000 0.293 62 I C 0.323 176.454 176.117 0.022 0.000 0.992 62 I CA -0.917 60.407 61.300 0.040 0.000 1.268 62 I CB 1.121 39.139 38.000 0.030 0.000 1.387 62 I HN 0.200 nan 8.210 nan 0.000 0.478 63 L N 8.404 129.635 121.223 0.013 0.000 2.331 63 L HA 0.436 4.765 4.340 -0.018 0.000 0.278 63 L C -0.463 176.409 176.870 0.004 0.000 1.106 63 L CA 0.537 55.384 54.840 0.012 0.000 0.824 63 L CB 0.199 42.264 42.059 0.010 0.000 1.142 63 L HN 0.342 nan 8.230 nan 0.000 0.443 64 I N 4.539 125.115 120.570 0.010 0.000 2.545 64 I HA 0.342 4.501 4.170 -0.018 0.000 0.292 64 I C -0.618 175.511 176.117 0.021 0.000 1.040 64 I CA -0.675 60.630 61.300 0.008 0.000 1.068 64 I CB 2.013 40.017 38.000 0.007 0.000 1.251 64 I HN 0.590 nan 8.210 nan 0.000 0.424 65 E N 6.564 126.777 120.200 0.021 0.000 2.092 65 E HA 0.488 4.827 4.350 -0.018 0.000 0.271 65 E C -0.951 175.676 176.600 0.045 0.000 0.919 65 E CA -0.381 56.042 56.400 0.038 0.000 0.760 65 E CB 1.879 31.595 29.700 0.027 0.000 1.106 65 E HN 0.408 nan 8.360 nan 0.000 0.408 66 I N 2.518 123.128 120.570 0.067 0.000 2.328 66 I HA 0.111 4.271 4.170 -0.018 0.000 0.287 66 I C 0.233 176.411 176.117 0.101 0.000 1.012 66 I CA -0.736 60.595 61.300 0.051 0.000 1.195 66 I CB 1.275 39.284 38.000 0.015 0.000 1.350 66 I HN 0.731 nan 8.210 nan 0.000 0.464 67 C N 6.033 125.385 119.300 0.088 0.000 4.028 67 C HA -0.197 4.252 4.460 -0.018 0.000 0.300 67 C C 1.663 176.786 174.990 0.220 0.000 1.399 67 C CA 0.800 59.893 59.018 0.126 0.000 2.051 67 C CB -2.281 25.516 27.740 0.094 0.000 1.318 67 C HN 1.310 nan 8.230 nan 0.000 0.696 68 G N -0.220 108.655 108.800 0.125 0.000 2.253 68 G HA2 -0.250 3.699 3.960 -0.018 0.000 0.251 68 G HA3 -0.250 3.699 3.960 -0.018 0.000 0.251 68 G C -0.276 174.615 174.900 -0.014 0.000 0.998 68 G CA 0.715 45.835 45.100 0.033 0.000 0.621 68 G HN 1.091 nan 8.290 nan 0.000 0.524 69 H N 1.412 120.484 119.070 0.003 0.000 2.562 69 H HA 0.608 5.153 4.556 -0.018 0.000 0.314 69 H C 0.559 175.889 175.328 0.003 0.000 1.079 69 H CA -0.174 55.876 56.048 0.004 0.000 1.349 69 H CB 0.889 30.654 29.762 0.005 0.000 1.432 69 H HN 0.305 nan 8.280 nan 0.000 0.479 70 K N 1.797 122.249 120.400 0.086 0.000 2.237 70 K HA 0.650 4.960 4.320 -0.018 0.000 0.270 70 K C -0.331 176.306 176.600 0.061 0.000 1.015 70 K CA -0.359 55.961 56.287 0.055 0.000 0.949 70 K CB 0.943 33.460 32.500 0.028 0.000 0.976 70 K HN 0.737 nan 8.250 nan 0.000 0.472 71 A N 2.722 125.568 122.820 0.044 0.000 2.606 71 A HA 0.691 5.001 4.320 -0.018 0.000 0.293 71 A C -1.423 176.178 177.584 0.028 0.000 1.082 71 A CA -0.747 51.312 52.037 0.037 0.000 0.685 71 A CB 1.145 20.166 19.000 0.035 0.000 1.284 71 A HN 0.621 nan 8.150 nan 0.000 0.408 72 I N 0.537 121.123 120.570 0.027 0.000 2.569 72 I HA 0.687 4.847 4.170 -0.018 0.000 0.290 72 I C 0.402 176.537 176.117 0.030 0.000 1.088 72 I CA -0.184 61.133 61.300 0.028 0.000 1.047 72 I CB 2.485 40.502 38.000 0.027 0.000 1.237 72 I HN 1.097 nan 8.210 nan 0.000 0.421 73 G N 3.037 111.858 108.800 0.035 0.000 2.489 73 G HA2 0.332 4.281 3.960 -0.018 0.000 0.305 73 G HA3 0.332 4.281 3.960 -0.018 0.000 0.305 73 G C -1.366 173.566 174.900 0.053 0.000 1.311 73 G CA -0.453 44.670 45.100 0.039 0.000 0.813 73 G HN 0.334 nan 8.290 nan 0.000 0.480 74 T N 0.296 114.884 114.554 0.057 0.000 2.832 74 T HA 0.518 4.857 4.350 -0.018 0.000 0.296 74 T C -0.248 174.496 174.700 0.075 0.000 0.968 74 T CA 0.021 62.168 62.100 0.077 0.000 1.107 74 T CB 1.331 70.239 68.868 0.067 0.000 0.916 74 T HN 0.507 nan 8.240 nan 0.000 0.517 75 V N 5.035 125.013 119.914 0.107 0.000 2.588 75 V HA 0.447 4.556 4.120 -0.018 0.000 0.304 75 V C -0.297 175.882 176.094 0.142 0.000 1.042 75 V CA -0.882 61.472 62.300 0.089 0.000 0.877 75 V CB 1.706 33.557 31.823 0.046 0.000 0.996 75 V HN 0.707 nan 8.190 nan 0.000 0.425 76 L N 5.158 126.439 121.223 0.097 0.000 2.309 76 L HA 0.719 5.048 4.340 -0.018 0.000 0.282 76 L C -0.647 176.266 176.870 0.071 0.000 1.036 76 L CA -0.790 54.110 54.840 0.099 0.000 0.806 76 L CB 1.804 43.901 42.059 0.062 0.000 1.220 76 L HN 0.309 nan 8.230 nan 0.000 0.429 77 V N 1.770 121.729 119.914 0.076 0.000 2.604 77 V HA 0.959 5.068 4.120 -0.018 0.000 0.305 77 V C 0.329 176.409 176.094 -0.023 0.000 1.043 77 V CA -0.175 62.136 62.300 0.019 0.000 0.888 77 V CB 1.565 33.408 31.823 0.033 0.000 0.995 77 V HN 1.033 nan 8.190 nan 0.000 0.429 78 G N 4.758 113.538 108.800 -0.035 0.000 2.325 78 G HA2 0.363 4.312 3.960 -0.018 0.000 0.295 78 G HA3 0.363 4.312 3.960 -0.018 0.000 0.295 78 G C -3.133 171.746 174.900 -0.036 0.000 1.274 78 G CA -0.412 44.661 45.100 -0.045 0.000 0.857 78 G HN 0.420 nan 8.290 nan 0.000 0.499 79 P HA 0.212 nan 4.420 nan 0.000 0.220 79 P C 0.065 177.348 177.300 -0.028 0.000 1.806 79 P CA 0.348 63.427 63.100 -0.034 0.000 0.976 79 P CB 0.039 31.715 31.700 -0.040 0.000 1.952 80 T N 1.891 116.431 114.554 -0.023 0.000 2.909 80 T HA 0.314 4.654 4.350 -0.018 0.000 0.286 80 T C -1.063 173.626 174.700 -0.020 0.000 1.002 80 T CA -2.046 60.044 62.100 -0.018 0.000 1.074 80 T CB 0.830 69.691 68.868 -0.012 0.000 0.984 80 T HN 0.056 nan 8.240 nan 0.000 0.495 81 P HA 0.101 nan 4.420 nan 0.000 0.223 81 P C -0.065 177.226 177.300 -0.015 0.000 1.151 81 P CA 0.412 63.501 63.100 -0.017 0.000 0.787 81 P CB 0.253 31.943 31.700 -0.017 0.000 0.788 82 V N 0.511 120.417 119.914 -0.014 0.000 2.925 82 V HA 0.259 4.368 4.120 -0.018 0.000 0.311 82 V C -0.261 175.826 176.094 -0.012 0.000 1.104 82 V CA -0.977 61.316 62.300 -0.012 0.000 0.954 82 V CB 2.154 33.970 31.823 -0.010 0.000 1.022 82 V HN -0.107 nan 8.190 nan 0.000 0.427 83 N N 3.258 121.951 118.700 -0.012 0.000 2.442 83 N HA 0.463 5.193 4.740 -0.018 0.000 0.265 83 N C -0.790 174.714 175.510 -0.009 0.000 1.138 83 N CA 0.151 53.194 53.050 -0.012 0.000 0.956 83 N CB 1.145 39.623 38.487 -0.013 0.000 1.067 83 N HN 0.523 nan 8.380 nan 0.000 0.474 84 I N 3.324 123.890 120.570 -0.007 0.000 2.406 84 I HA 0.311 4.471 4.170 -0.018 0.000 0.290 84 I C -0.211 175.904 176.117 -0.004 0.000 0.999 84 I CA -0.698 60.599 61.300 -0.005 0.000 1.124 84 I CB 1.652 39.651 38.000 -0.003 0.000 1.289 84 I HN 0.166 nan 8.210 nan 0.000 0.441 85 I N 5.625 126.192 120.570 -0.005 0.000 2.307 85 I HA 0.394 4.553 4.170 -0.018 0.000 0.289 85 I C 0.739 176.854 176.117 -0.004 0.000 1.021 85 I CA 0.030 61.328 61.300 -0.004 0.000 1.224 85 I CB 0.715 38.709 38.000 -0.009 0.000 1.376 85 I HN 0.618 nan 8.210 nan 0.000 0.470 86 G N 5.731 114.532 108.800 0.001 0.000 2.671 86 G HA2 0.406 4.355 3.960 -0.018 0.000 0.275 86 G HA3 0.406 4.355 3.960 -0.018 0.000 0.275 86 G C 0.821 175.721 174.900 0.002 0.000 1.368 86 G CA -0.499 44.602 45.100 0.002 0.000 1.044 86 G HN 0.548 nan 8.290 nan 0.000 0.543 87 R N 0.165 120.667 120.500 0.003 0.000 2.152 87 R HA -0.115 4.214 4.340 -0.018 0.000 0.232 87 R C 2.339 178.643 176.300 0.005 0.000 1.117 87 R CA 1.314 57.416 56.100 0.003 0.000 0.981 87 R CB -0.147 30.155 30.300 0.005 0.000 0.870 87 R HN 0.672 nan 8.270 nan 0.000 0.451 88 N N 1.252 119.958 118.700 0.009 0.000 2.223 88 N HA -0.188 4.542 4.740 -0.018 0.000 0.185 88 N C 1.506 177.023 175.510 0.011 0.000 1.016 88 N CA 1.447 54.504 53.050 0.013 0.000 0.863 88 N CB -0.263 38.235 38.487 0.018 0.000 0.983 88 N HN 0.294 nan 8.380 nan 0.000 0.429 89 L N -0.262 120.966 121.223 0.008 0.000 2.408 89 L HA 0.225 4.554 4.340 -0.018 0.000 0.215 89 L C 2.373 179.240 176.870 -0.004 0.000 1.081 89 L CA 0.007 54.850 54.840 0.005 0.000 0.840 89 L CB -0.105 41.958 42.059 0.006 0.000 1.002 89 L HN 0.011 nan 8.230 nan 0.000 0.468 90 L N 0.167 121.385 121.223 -0.009 0.000 2.083 90 L HA -0.180 4.149 4.340 -0.018 0.000 0.209 90 L C 2.806 179.666 176.870 -0.016 0.000 1.083 90 L CA 1.913 56.742 54.840 -0.019 0.000 0.752 90 L CB -0.932 41.118 42.059 -0.016 0.000 0.899 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 T N -3.477 111.074 114.554 -0.006 0.000 2.833 91 T HA -0.233 4.106 4.350 -0.018 0.000 0.269 91 T C 1.759 176.459 174.700 0.000 0.000 1.054 91 T CA 0.998 63.097 62.100 -0.002 0.000 1.135 91 T CB -0.254 68.617 68.868 0.003 0.000 0.869 91 T HN 0.373 nan 8.240 nan 0.000 0.466 92 Q N 0.909 120.711 119.800 0.003 0.000 2.167 92 Q HA 0.091 4.420 4.340 -0.018 0.000 0.202 92 Q C 2.284 178.291 176.000 0.012 0.000 0.970 92 Q CA 1.320 57.130 55.803 0.011 0.000 0.855 92 Q CB -0.390 28.358 28.738 0.017 0.000 0.911 92 Q HN 0.851 nan 8.270 nan 0.000 0.438 93 I N -3.703 116.859 120.570 -0.013 0.000 3.810 93 I HA 0.339 4.498 4.170 -0.018 0.000 0.322 93 I C 0.738 176.824 176.117 -0.052 0.000 1.288 93 I CA 0.413 61.686 61.300 -0.045 0.000 1.143 93 I CB -0.282 37.625 38.000 -0.156 0.000 1.012 93 I HN 0.117 nan 8.210 nan 0.000 0.423 94 G N 1.663 110.451 108.800 -0.021 0.000 2.221 94 G HA2 -0.318 3.632 3.960 -0.018 0.000 0.265 94 G HA3 -0.318 3.632 3.960 -0.018 0.000 0.265 94 G C 0.192 175.076 174.900 -0.026 0.000 1.041 94 G CA 0.151 45.243 45.100 -0.013 0.000 0.807 94 G HN 0.644 nan 8.290 nan 0.000 0.502 95 C N 1.903 121.181 119.300 -0.036 0.000 2.514 95 C HA 0.812 5.261 4.460 -0.018 0.000 0.392 95 C C 1.216 176.197 174.990 -0.014 0.000 1.294 95 C CA 0.638 59.635 59.018 -0.035 0.000 1.957 95 C CB -0.372 27.341 27.740 -0.045 0.000 2.541 95 C HN 1.065 nan 8.230 nan 0.000 0.569 96 T N 4.587 119.138 114.554 -0.006 0.000 2.930 96 T HA 0.645 4.985 4.350 -0.018 0.000 0.290 96 T C -0.870 173.841 174.700 0.018 0.000 1.052 96 T CA -0.891 61.213 62.100 0.006 0.000 1.017 96 T CB 1.359 70.230 68.868 0.005 0.000 1.137 96 T HN 0.522 nan 8.240 nan 0.000 0.511 97 L N 2.028 123.273 121.223 0.036 0.000 2.309 97 L HA 0.594 4.924 4.340 -0.018 0.000 0.282 97 L C -0.570 176.355 176.870 0.092 0.000 1.036 97 L CA -0.498 54.384 54.840 0.070 0.000 0.806 97 L CB 0.975 43.085 42.059 0.086 0.000 1.220 97 L HN 0.763 nan 8.230 nan 0.000 0.429 98 N N 4.740 123.512 118.700 0.119 0.000 2.310 98 N HA 0.605 5.335 4.740 -0.018 0.000 0.292 98 N C -1.360 174.275 175.510 0.208 0.000 1.049 98 N CA -0.192 52.914 53.050 0.093 0.000 0.849 98 N CB 2.536 41.047 38.487 0.040 0.000 1.532 98 N HN 0.465 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.943 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.516 4.527 -0.018 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574