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 3afq_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGDTTITIVG NLTADPELRF TSSGAAVVNF TVASTPXXXX XXXXXXKDGE DATA SEQUENCE ALFLRCNIWR EAAENVAESL TRGARVIVTG RLKQRSFETR XXXXRTVVEV DATA SEQUENCE EVDEIGPSLR YATAKVNKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.006 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 G N -0.226 108.570 108.800 -0.006 0.000 2.308 3 G HA2 0.470 4.430 3.960 0.001 0.000 0.288 3 G HA3 0.470 4.430 3.960 0.001 0.000 0.288 3 G C -1.990 172.906 174.900 -0.006 0.000 1.722 3 G CA 0.062 45.159 45.100 -0.006 0.000 0.924 3 G HN 0.897 nan 8.290 nan 0.000 0.732 4 D N 1.280 121.677 120.400 -0.005 0.000 2.325 4 D HA 0.400 5.041 4.640 0.001 0.000 0.251 4 D C 1.178 177.475 176.300 -0.004 0.000 1.196 4 D CA 0.424 54.421 54.000 -0.005 0.000 0.866 4 D CB 1.060 41.858 40.800 -0.004 0.000 1.101 4 D HN 0.438 nan 8.370 nan 0.000 0.476 5 T N -0.306 114.245 114.554 -0.005 0.000 3.266 5 T HA 0.128 4.478 4.350 0.001 0.000 0.278 5 T C 0.873 175.572 174.700 -0.003 0.000 1.010 5 T CA -0.641 61.456 62.100 -0.004 0.000 0.909 5 T CB -0.115 68.750 68.868 -0.005 0.000 1.122 5 T HN 0.361 nan 8.240 nan 0.000 0.536 6 T N 0.368 114.920 114.554 -0.002 0.000 2.868 6 T HA 0.705 5.055 4.350 0.001 0.000 0.292 6 T C -0.167 174.534 174.700 0.001 0.000 1.028 6 T CA -0.771 61.328 62.100 -0.000 0.000 1.059 6 T CB 1.266 70.134 68.868 -0.000 0.000 0.991 6 T HN 0.448 nan 8.240 nan 0.000 0.531 7 I N 0.084 120.656 120.570 0.004 0.000 2.842 7 I HA 0.434 4.605 4.170 0.001 0.000 0.297 7 I C -1.334 174.788 176.117 0.009 0.000 1.380 7 I CA -0.579 60.724 61.300 0.005 0.000 1.018 7 I CB 2.423 40.425 38.000 0.004 0.000 1.311 7 I HN 0.813 nan 8.210 nan 0.000 0.439 8 T N 7.061 121.620 114.554 0.008 0.000 2.861 8 T HA 0.709 5.059 4.350 0.001 0.000 0.287 8 T C -0.809 173.897 174.700 0.010 0.000 1.003 8 T CA -0.409 61.698 62.100 0.012 0.000 0.977 8 T CB 1.521 70.394 68.868 0.008 0.000 0.996 8 T HN 0.497 nan 8.240 nan 0.000 0.448 9 I N -0.757 119.824 120.570 0.017 0.000 2.802 9 I HA 0.886 5.056 4.170 0.001 0.000 0.298 9 I C -1.493 174.635 176.117 0.019 0.000 1.176 9 I CA -1.373 59.936 61.300 0.014 0.000 1.025 9 I CB 2.227 40.236 38.000 0.015 0.000 1.243 9 I HN 0.280 nan 8.210 nan 0.000 0.424 10 V N 3.634 123.554 119.914 0.009 0.000 2.531 10 V HA 0.971 5.091 4.120 0.001 0.000 0.301 10 V C 0.357 176.455 176.094 0.007 0.000 1.034 10 V CA 0.093 62.399 62.300 0.010 0.000 0.865 10 V CB 0.934 32.757 31.823 0.001 0.000 0.995 10 V HN 1.201 nan 8.190 nan 0.000 0.424 11 G N 3.723 112.532 108.800 0.016 0.000 2.570 11 G HA2 0.447 4.407 3.960 0.001 0.000 0.310 11 G HA3 0.447 4.407 3.960 0.001 0.000 0.310 11 G C -1.815 173.097 174.900 0.020 0.000 1.266 11 G CA -0.717 44.386 45.100 0.004 0.000 0.825 11 G HN 0.508 nan 8.290 nan 0.000 0.483 12 N N 0.037 118.742 118.700 0.010 0.000 2.272 12 N HA 0.435 5.176 4.740 0.001 0.000 0.305 12 N C -0.699 174.835 175.510 0.041 0.000 1.103 12 N CA -0.572 52.491 53.050 0.022 0.000 0.791 12 N CB 2.615 41.111 38.487 0.016 0.000 1.356 12 N HN 0.333 nan 8.380 nan 0.000 0.486 13 L N 1.345 122.593 121.223 0.042 0.000 2.410 13 L HA 0.075 4.415 4.340 0.001 0.000 0.273 13 L C 2.094 179.013 176.870 0.081 0.000 1.144 13 L CA -0.164 54.720 54.840 0.074 0.000 0.863 13 L CB 0.472 42.536 42.059 0.008 0.000 1.140 13 L HN 0.761 nan 8.230 nan 0.000 0.463 14 T N 0.028 114.660 114.554 0.130 0.000 2.833 14 T HA 0.067 4.417 4.350 0.001 0.000 0.269 14 T C 0.622 175.378 174.700 0.095 0.000 1.054 14 T CA 0.764 62.947 62.100 0.139 0.000 1.135 14 T CB 0.108 69.101 68.868 0.208 0.000 0.869 14 T HN 0.688 nan 8.240 nan 0.000 0.466 15 A N 0.334 123.204 122.820 0.083 0.000 2.610 15 A HA 0.555 4.875 4.320 0.001 0.000 0.291 15 A C -1.663 175.943 177.584 0.037 0.000 1.086 15 A CA -1.011 51.058 52.037 0.054 0.000 0.677 15 A CB 0.652 19.684 19.000 0.054 0.000 1.278 15 A HN 0.168 nan 8.150 nan 0.000 0.414 16 D N 1.945 122.355 120.400 0.017 0.000 2.571 16 D HA 0.330 4.971 4.640 0.001 0.000 0.231 16 D C -2.195 174.109 176.300 0.007 0.000 1.133 16 D CA 0.465 54.463 54.000 -0.002 0.000 0.862 16 D CB 0.026 40.825 40.800 -0.002 0.000 1.179 16 D HN 0.179 nan 8.370 nan 0.000 0.474 17 P HA 0.009 nan 4.420 nan 0.000 0.266 17 P C -0.264 177.046 177.300 0.016 0.000 1.195 17 P CA 0.141 63.241 63.100 -0.000 0.000 0.768 17 P CB 0.498 32.141 31.700 -0.094 0.000 0.838 18 E N 2.308 122.535 120.200 0.045 0.000 1.861 18 E HA 0.101 4.451 4.350 0.001 0.000 0.263 18 E C -0.079 176.501 176.600 -0.033 0.000 1.137 18 E CA -0.645 55.761 56.400 0.009 0.000 0.944 18 E CB 0.160 29.866 29.700 0.010 0.000 1.092 18 E HN 0.266 nan 8.360 nan 0.000 0.420 19 L N 3.239 124.434 121.223 -0.047 0.000 2.473 19 L HA 0.235 4.575 4.340 0.001 0.000 0.268 19 L C 0.099 176.906 176.870 -0.106 0.000 1.215 19 L CA 0.869 55.643 54.840 -0.109 0.000 0.823 19 L CB 0.309 42.328 42.059 -0.068 0.000 1.099 19 L HN 0.555 nan 8.230 nan 0.000 0.483 20 R N 1.553 121.915 120.500 -0.231 0.000 3.176 20 R HA 0.323 4.663 4.340 0.001 0.000 0.284 20 R C -2.018 174.074 176.300 -0.347 0.000 0.985 20 R CA -0.658 55.367 56.100 -0.126 0.000 0.853 20 R CB 0.317 30.549 30.300 -0.112 0.000 1.309 20 R HN 0.465 nan 8.270 nan 0.000 0.528 21 F N -0.354 119.556 119.950 -0.067 0.000 2.664 21 F HA 0.597 5.124 4.527 0.001 0.000 0.329 21 F C 0.348 176.120 175.800 -0.046 0.000 1.090 21 F CA -0.274 57.695 58.000 -0.052 0.000 0.978 21 F CB 2.445 41.431 39.000 -0.024 0.000 1.378 21 F HN 0.621 nan 8.300 nan 0.000 0.495 22 T N -3.072 111.604 114.554 0.203 0.000 2.910 22 T HA 0.321 4.672 4.350 0.001 0.000 0.287 22 T C 0.636 175.411 174.700 0.125 0.000 1.050 22 T CA -0.450 61.725 62.100 0.125 0.000 1.011 22 T CB 1.336 70.270 68.868 0.111 0.000 1.195 22 T HN 0.431 nan 8.240 nan 0.000 0.540 23 S N 1.152 116.905 115.700 0.088 0.000 2.389 23 S HA -0.198 4.273 4.470 0.001 0.000 0.231 23 S C 2.234 176.876 174.600 0.071 0.000 1.052 23 S CA 1.900 60.140 58.200 0.067 0.000 1.053 23 S CB -0.980 62.254 63.200 0.056 0.000 0.886 23 S HN 0.786 nan 8.310 nan 0.000 0.456 24 S N 0.568 116.324 115.700 0.093 0.000 2.370 24 S HA 0.154 4.625 4.470 0.001 0.000 0.226 24 S C 1.864 176.528 174.600 0.106 0.000 1.033 24 S CA 1.034 59.292 58.200 0.096 0.000 1.011 24 S CB -0.745 62.526 63.200 0.117 0.000 0.852 24 S HN 0.954 nan 8.310 nan 0.000 0.457 25 G N 0.799 109.690 108.800 0.152 0.000 2.148 25 G HA2 -0.030 3.930 3.960 0.001 0.000 0.203 25 G HA3 -0.030 3.930 3.960 0.001 0.000 0.203 25 G C 0.034 175.133 174.900 0.331 0.000 0.993 25 G CA -0.166 45.063 45.100 0.216 0.000 0.661 25 G HN 0.910 nan 8.290 nan 0.000 0.518 26 A N 0.066 123.032 122.820 0.243 0.000 2.401 26 A HA 0.865 5.185 4.320 0.001 0.000 0.259 26 A C 0.794 178.399 177.584 0.034 0.000 1.103 26 A CA 0.856 53.006 52.037 0.189 0.000 0.789 26 A CB 0.734 19.874 19.000 0.233 0.000 1.035 26 A HN 2.040 nan 8.150 nan 0.000 0.491 27 A N 1.979 124.732 122.820 -0.111 0.000 2.309 27 A HA 0.610 4.931 4.320 0.001 0.000 0.298 27 A C -0.401 176.943 177.584 -0.399 0.000 1.165 27 A CA -0.338 51.403 52.037 -0.495 0.000 0.821 27 A CB 0.465 19.173 19.000 -0.488 0.000 1.102 27 A HN 1.167 nan 8.150 nan 0.000 0.500 28 V N 3.220 122.804 119.914 -0.550 0.000 2.577 28 V HA 0.450 4.570 4.120 0.001 0.000 0.303 28 V C -0.500 175.342 176.094 -0.420 0.000 1.042 28 V CA -0.510 61.402 62.300 -0.648 0.000 0.872 28 V CB 1.628 32.898 31.823 -0.920 0.000 0.998 28 V HN 0.692 nan 8.190 nan 0.000 0.423 29 V N 4.437 124.183 119.914 -0.280 0.000 2.628 29 V HA 0.632 4.752 4.120 0.001 0.000 0.306 29 V C -0.490 175.590 176.094 -0.023 0.000 1.045 29 V CA -0.721 61.527 62.300 -0.087 0.000 0.905 29 V CB 2.177 34.024 31.823 0.040 0.000 0.997 29 V HN 0.902 nan 8.190 nan 0.000 0.436 30 N N 3.813 122.526 118.700 0.022 0.000 2.258 30 N HA 0.753 5.494 4.740 0.001 0.000 0.299 30 N C -1.062 174.521 175.510 0.122 0.000 1.047 30 N CA -0.250 52.774 53.050 -0.044 0.000 0.814 30 N CB 2.812 41.247 38.487 -0.088 0.000 1.413 30 N HN 0.676 nan 8.380 nan 0.000 0.478 31 F N -1.800 118.140 119.950 -0.018 0.000 2.711 31 F HA 0.657 5.186 4.527 0.002 0.000 0.313 31 F C -0.884 174.931 175.800 0.026 0.000 1.141 31 F CA -0.829 57.172 58.000 0.002 0.000 0.941 31 F CB 1.385 40.383 39.000 -0.002 0.000 1.349 31 F HN 0.049 nan 8.300 nan 0.000 0.464 32 T N 1.575 116.281 114.554 0.253 0.000 2.841 32 T HA 0.633 4.983 4.350 0.001 0.000 0.283 32 T C -1.195 173.651 174.700 0.243 0.000 1.000 32 T CA -0.636 61.565 62.100 0.168 0.000 0.977 32 T CB 1.918 70.899 68.868 0.189 0.000 0.979 32 T HN 0.592 nan 8.240 nan 0.000 0.446 33 V N 2.595 122.607 119.914 0.164 0.000 2.394 33 V HA 0.698 4.818 4.120 0.001 0.000 0.282 33 V C 0.214 176.287 176.094 -0.035 0.000 1.031 33 V CA -0.884 61.482 62.300 0.111 0.000 0.881 33 V CB 1.302 33.196 31.823 0.119 0.000 0.982 33 V HN 1.067 nan 8.190 nan 0.000 0.451 34 A N 3.888 126.643 122.820 -0.108 0.000 2.253 34 A HA 0.715 5.035 4.320 0.001 0.000 0.316 34 A C 0.069 177.495 177.584 -0.263 0.000 1.327 34 A CA -0.240 51.565 52.037 -0.387 0.000 0.917 34 A CB 0.819 19.628 19.000 -0.319 0.000 1.162 34 A HN 0.773 nan 8.150 nan 0.000 0.535 35 S N 1.940 117.464 115.700 -0.293 0.000 2.500 35 S HA 0.736 5.207 4.470 0.001 0.000 0.301 35 S C -0.242 174.259 174.600 -0.166 0.000 1.092 35 S CA -0.005 58.099 58.200 -0.160 0.000 1.030 35 S CB 1.146 64.287 63.200 -0.098 0.000 1.031 35 S HN 1.206 nan 8.310 nan 0.000 0.483 36 T N 3.088 117.582 114.554 -0.099 0.000 2.912 36 T HA 0.605 4.955 4.350 0.001 0.000 0.326 36 T C -1.971 172.708 174.700 -0.035 0.000 1.080 36 T CA -1.274 60.784 62.100 -0.070 0.000 1.000 36 T CB 0.599 69.434 68.868 -0.055 0.000 1.008 36 T HN 0.580 nan 8.240 nan 0.000 0.473 49 D N 0.764 121.167 120.400 0.005 0.000 2.923 49 D HA 0.339 4.979 4.640 0.001 0.000 0.220 49 D C 0.845 177.147 176.300 0.003 0.000 1.099 49 D CA 2.758 56.761 54.000 0.005 0.000 0.807 49 D CB 0.181 40.984 40.800 0.004 0.000 1.155 49 D HN 0.979 nan 8.370 nan 0.000 0.524 50 G N 2.079 110.882 108.800 0.005 0.000 2.428 50 G HA2 0.521 4.482 3.960 0.001 0.000 0.305 50 G HA3 0.521 4.482 3.960 0.001 0.000 0.305 50 G C -1.456 173.450 174.900 0.010 0.000 1.260 50 G CA -0.653 44.449 45.100 0.003 0.000 0.853 50 G HN 0.394 nan 8.290 nan 0.000 0.480 51 E N -0.963 119.243 120.200 0.010 0.000 3.448 51 E HA 0.358 4.708 4.350 0.001 0.000 0.323 51 E C -0.005 176.610 176.600 0.025 0.000 1.133 51 E CA 0.118 56.536 56.400 0.030 0.000 0.622 51 E CB 0.197 29.917 29.700 0.035 0.000 1.163 51 E HN 1.405 nan 8.360 nan 0.000 0.510 52 A N 2.695 125.528 122.820 0.022 0.000 2.587 52 A HA 0.212 4.532 4.320 0.001 0.000 0.233 52 A C 0.132 177.659 177.584 -0.095 0.000 1.049 52 A CA 0.279 52.260 52.037 -0.095 0.000 0.754 52 A CB 0.152 19.068 19.000 -0.139 0.000 0.977 52 A HN 0.384 nan 8.150 nan 0.000 0.509 53 L N 2.490 123.557 121.223 -0.261 0.000 2.322 53 L HA 0.757 5.098 4.340 0.001 0.000 0.281 53 L C -1.320 175.326 176.870 -0.373 0.000 1.014 53 L CA -0.227 54.524 54.840 -0.149 0.000 0.815 53 L CB 0.965 42.977 42.059 -0.079 0.000 1.247 53 L HN 0.477 nan 8.230 nan 0.000 0.421 54 F N 6.071 126.027 119.950 0.010 0.000 2.347 54 F HA 0.498 5.025 4.527 -0.000 0.000 0.366 54 F C -0.441 175.358 175.800 -0.001 0.000 1.107 54 F CA -0.467 57.538 58.000 0.009 0.000 1.058 54 F CB 0.999 40.004 39.000 0.008 0.000 1.236 54 F HN 0.232 nan 8.300 nan 0.000 0.456 55 L N 3.591 124.868 121.223 0.091 0.000 2.295 55 L HA 0.568 4.908 4.340 0.001 0.000 0.285 55 L C 0.181 177.055 176.870 0.008 0.000 1.035 55 L CA -0.931 53.934 54.840 0.043 0.000 0.806 55 L CB 1.537 43.599 42.059 0.005 0.000 1.214 55 L HN 0.467 nan 8.230 nan 0.000 0.426 56 R N 1.858 122.341 120.500 -0.028 0.000 2.357 56 R HA 0.503 4.843 4.340 0.001 0.000 0.296 56 R C -1.362 174.808 176.300 -0.217 0.000 1.052 56 R CA -0.050 55.985 56.100 -0.109 0.000 0.988 56 R CB 0.673 30.931 30.300 -0.071 0.000 1.025 56 R HN 0.699 nan 8.270 nan 0.000 0.469 57 C N 3.885 122.897 119.300 -0.480 0.000 2.563 57 C HA 0.607 5.067 4.460 0.001 0.000 0.314 57 C C -1.133 173.476 174.990 -0.635 0.000 1.199 57 C CA -1.235 57.421 59.018 -0.603 0.000 1.564 57 C CB 1.670 28.883 27.740 -0.879 0.000 2.173 57 C HN 0.841 nan 8.230 nan 0.000 0.485 58 N N 2.005 120.547 118.700 -0.263 0.000 2.314 58 N HA 0.696 5.436 4.740 0.001 0.000 0.294 58 N C -1.317 174.256 175.510 0.105 0.000 1.029 58 N CA -0.229 52.765 53.050 -0.093 0.000 0.845 58 N CB 2.554 41.084 38.487 0.072 0.000 1.321 58 N HN 0.794 nan 8.380 nan 0.000 0.481 59 I N 0.929 121.581 120.570 0.136 0.000 2.582 59 I HA 0.544 4.715 4.170 0.001 0.000 0.292 59 I C -1.546 174.684 176.117 0.188 0.000 1.066 59 I CA -0.688 60.778 61.300 0.276 0.000 1.053 59 I CB 1.588 39.763 38.000 0.291 0.000 1.241 59 I HN 0.418 nan 8.210 nan 0.000 0.421 60 W N 6.114 127.421 121.300 0.011 0.000 2.894 60 W HA 0.755 5.414 4.660 -0.001 0.000 0.345 60 W C 0.435 176.943 176.519 -0.017 0.000 1.152 60 W CA -0.218 57.117 57.345 -0.015 0.000 1.089 60 W CB 0.549 30.001 29.460 -0.014 0.000 1.454 60 W HN 0.584 nan 8.180 nan 0.000 0.589 61 R N -0.108 120.533 120.500 0.235 0.000 3.701 61 R HA -0.299 4.041 4.340 0.001 0.000 0.524 61 R C 1.420 177.762 176.300 0.069 0.000 0.241 61 R CA 1.583 57.761 56.100 0.131 0.000 1.632 61 R CB -1.131 29.253 30.300 0.139 0.000 0.952 61 R HN 0.490 nan 8.270 nan 0.000 0.587 62 E N 0.155 120.396 120.200 0.069 0.000 2.095 62 E HA -0.326 4.025 4.350 0.001 0.000 0.212 62 E C 2.088 178.712 176.600 0.041 0.000 1.044 62 E CA 2.304 58.735 56.400 0.051 0.000 0.857 62 E CB -0.603 29.127 29.700 0.049 0.000 0.764 62 E HN 0.589 nan 8.360 nan 0.000 0.462 63 A N 1.372 124.225 122.820 0.054 0.000 1.917 63 A HA -0.175 4.145 4.320 0.001 0.000 0.219 63 A C 2.461 180.069 177.584 0.039 0.000 1.182 63 A CA 2.764 54.831 52.037 0.050 0.000 0.633 63 A CB -0.760 18.284 19.000 0.073 0.000 0.819 63 A HN 0.316 nan 8.150 nan 0.000 0.448 64 A N -0.129 122.717 122.820 0.043 0.000 1.865 64 A HA -0.222 4.098 4.320 0.001 0.000 0.217 64 A C 1.925 179.484 177.584 -0.043 0.000 1.191 64 A CA 1.751 53.789 52.037 0.002 0.000 0.623 64 A CB -0.670 18.302 19.000 -0.047 0.000 0.826 64 A HN 0.663 nan 8.150 nan 0.000 0.444 65 E N 0.015 120.190 120.200 -0.043 0.000 2.038 65 E HA -0.247 4.103 4.350 0.001 0.000 0.195 65 E C 1.920 178.510 176.600 -0.017 0.000 1.000 65 E CA 1.540 57.921 56.400 -0.032 0.000 0.803 65 E CB -0.463 29.242 29.700 0.008 0.000 0.750 65 E HN 0.780 nan 8.360 nan 0.000 0.448 66 N N 0.526 119.221 118.700 -0.008 0.000 2.061 66 N HA -0.181 4.559 4.740 0.001 0.000 0.193 66 N C 2.008 177.497 175.510 -0.035 0.000 1.030 66 N CA 1.406 54.449 53.050 -0.012 0.000 0.856 66 N CB -0.158 38.327 38.487 -0.003 0.000 1.023 66 N HN -0.064 nan 8.380 nan 0.000 0.424 67 V N 1.571 121.453 119.914 -0.052 0.000 2.233 67 V HA -0.301 3.819 4.120 0.001 0.000 0.247 67 V C 2.482 178.509 176.094 -0.111 0.000 1.050 67 V CA 2.080 64.316 62.300 -0.106 0.000 1.010 67 V CB -1.113 30.624 31.823 -0.143 0.000 0.637 67 V HN 0.396 nan 8.190 nan 0.000 0.444 68 A N -0.580 122.189 122.820 -0.086 0.000 1.927 68 A HA -0.358 3.962 4.320 0.001 0.000 0.220 68 A C 2.309 179.866 177.584 -0.045 0.000 1.185 68 A CA 2.525 54.522 52.037 -0.066 0.000 0.639 68 A CB -0.616 18.352 19.000 -0.053 0.000 0.820 68 A HN 0.686 nan 8.150 nan 0.000 0.451 69 E N -0.847 119.334 120.200 -0.032 0.000 2.107 69 E HA -0.089 4.261 4.350 0.001 0.000 0.191 69 E C 2.076 178.660 176.600 -0.027 0.000 0.982 69 E CA 1.158 57.547 56.400 -0.019 0.000 0.809 69 E CB 0.023 29.719 29.700 -0.006 0.000 0.756 69 E HN 0.593 nan 8.360 nan 0.000 0.459 70 S N 0.307 115.982 115.700 -0.041 0.000 2.371 70 S HA 0.120 4.590 4.470 0.001 0.000 0.219 70 S C 0.913 175.480 174.600 -0.055 0.000 1.040 70 S CA 0.206 58.380 58.200 -0.043 0.000 0.958 70 S CB 0.127 63.299 63.200 -0.046 0.000 0.860 70 S HN 0.131 nan 8.310 nan 0.000 0.487 71 L N 1.574 122.746 121.223 -0.085 0.000 2.399 71 L HA 0.551 4.891 4.340 0.001 0.000 0.265 71 L C 0.456 177.276 176.870 -0.085 0.000 1.089 71 L CA -0.482 54.298 54.840 -0.100 0.000 0.802 71 L CB 1.429 43.386 42.059 -0.169 0.000 1.180 71 L HN 0.259 nan 8.230 nan 0.000 0.454 72 T N -1.603 112.910 114.554 -0.069 0.000 2.787 72 T HA 0.478 4.828 4.350 0.001 0.000 0.297 72 T C -0.542 174.137 174.700 -0.034 0.000 1.221 72 T CA -1.133 60.941 62.100 -0.043 0.000 1.006 72 T CB 1.619 70.472 68.868 -0.025 0.000 1.328 72 T HN 0.688 nan 8.240 nan 0.000 0.509 73 R N 0.141 120.632 120.500 -0.014 0.000 2.734 73 R HA 0.530 4.870 4.340 0.001 0.000 0.266 73 R C 1.376 177.678 176.300 0.004 0.000 1.044 73 R CA 0.876 56.977 56.100 0.003 0.000 1.128 73 R CB -0.622 29.687 30.300 0.015 0.000 1.010 73 R HN 1.760 nan 8.270 nan 0.000 0.461 74 G N 0.550 109.359 108.800 0.015 0.000 2.245 74 G HA2 -0.352 3.608 3.960 0.001 0.000 0.264 74 G HA3 -0.352 3.608 3.960 0.001 0.000 0.264 74 G C 0.375 175.281 174.900 0.008 0.000 0.985 74 G CA 0.191 45.298 45.100 0.013 0.000 0.625 74 G HN 1.109 nan 8.290 nan 0.000 0.536 75 A N 0.383 123.201 122.820 -0.003 0.000 2.520 75 A HA 0.539 4.859 4.320 0.001 0.000 0.245 75 A C 0.828 178.415 177.584 0.004 0.000 1.072 75 A CA 0.791 52.823 52.037 -0.008 0.000 0.761 75 A CB 0.144 19.120 19.000 -0.040 0.000 1.004 75 A HN 0.745 nan 8.150 nan 0.000 0.499 76 R N 2.113 122.627 120.500 0.023 0.000 2.234 76 R HA 0.450 4.791 4.340 0.001 0.000 0.324 76 R C -0.452 175.856 176.300 0.013 0.000 1.054 76 R CA -0.148 55.974 56.100 0.036 0.000 0.912 76 R CB 0.313 30.664 30.300 0.085 0.000 1.030 76 R HN 0.721 nan 8.270 nan 0.000 0.455 77 V N 2.236 122.156 119.914 0.010 0.000 3.046 77 V HA 0.635 4.755 4.120 0.001 0.000 0.316 77 V C -0.242 175.863 176.094 0.018 0.000 1.104 77 V CA -1.099 61.203 62.300 0.003 0.000 1.006 77 V CB 2.118 33.935 31.823 -0.010 0.000 1.058 77 V HN 0.637 nan 8.190 nan 0.000 0.440 78 I N 1.983 122.562 120.570 0.016 0.000 2.389 78 I HA 0.607 4.777 4.170 0.001 0.000 0.288 78 I C -0.870 175.272 176.117 0.041 0.000 0.999 78 I CA -0.772 60.540 61.300 0.021 0.000 1.129 78 I CB 1.911 39.914 38.000 0.005 0.000 1.288 78 I HN 0.427 nan 8.210 nan 0.000 0.444 79 V N 4.436 124.384 119.914 0.056 0.000 2.604 79 V HA 0.586 4.706 4.120 0.001 0.000 0.305 79 V C 0.050 176.177 176.094 0.055 0.000 1.043 79 V CA -0.499 61.850 62.300 0.082 0.000 0.888 79 V CB 2.123 34.029 31.823 0.139 0.000 0.995 79 V HN 0.843 nan 8.190 nan 0.000 0.429 80 T N 0.753 115.340 114.554 0.054 0.000 2.863 80 T HA 0.957 5.307 4.350 0.001 0.000 0.285 80 T C -0.048 174.675 174.700 0.038 0.000 1.009 80 T CA -0.101 62.022 62.100 0.037 0.000 0.989 80 T CB 2.057 70.941 68.868 0.026 0.000 1.004 80 T HN 1.339 nan 8.240 nan 0.000 0.455 81 G N 1.615 110.430 108.800 0.025 0.000 2.348 81 G HA2 0.564 4.525 3.960 0.001 0.000 0.296 81 G HA3 0.564 4.525 3.960 0.001 0.000 0.296 81 G C -1.705 173.200 174.900 0.008 0.000 1.258 81 G CA -1.103 44.009 45.100 0.019 0.000 0.868 81 G HN 0.988 nan 8.290 nan 0.000 0.488 82 R N -0.385 120.117 120.500 0.003 0.000 2.664 82 R HA 0.773 5.114 4.340 0.001 0.000 0.286 82 R C -0.252 176.047 176.300 -0.003 0.000 0.967 82 R CA -0.902 55.197 56.100 -0.002 0.000 0.933 82 R CB 1.743 32.039 30.300 -0.007 0.000 1.146 82 R HN 0.399 nan 8.270 nan 0.000 0.468 83 L N 2.089 123.310 121.223 -0.003 0.000 2.485 83 L HA 0.184 4.524 4.340 0.001 0.000 0.275 83 L C 0.390 177.257 176.870 -0.004 0.000 1.207 83 L CA 0.519 55.357 54.840 -0.004 0.000 0.855 83 L CB 0.422 42.480 42.059 -0.002 0.000 1.114 83 L HN 0.719 nan 8.230 nan 0.000 0.485 84 K N 2.464 122.862 120.400 -0.003 0.000 2.509 84 K HA 0.429 4.749 4.320 0.001 0.000 0.266 84 K C -1.458 175.142 176.600 0.001 0.000 0.987 84 K CA -0.761 55.526 56.287 -0.001 0.000 0.868 84 K CB 2.181 34.683 32.500 0.003 0.000 1.421 84 K HN 0.521 nan 8.250 nan 0.000 0.444 85 Q N 2.241 122.043 119.800 0.003 0.000 2.304 85 Q HA 0.316 4.657 4.340 0.001 0.000 0.270 85 Q C -1.362 174.642 176.000 0.006 0.000 1.035 85 Q CA -0.656 55.149 55.803 0.003 0.000 0.781 85 Q CB 2.334 31.073 28.738 0.002 0.000 1.261 85 Q HN 0.470 nan 8.270 nan 0.000 0.444 86 R N 1.047 121.551 120.500 0.007 0.000 2.873 86 R HA 0.574 4.915 4.340 0.001 0.000 0.264 86 R C -0.979 175.325 176.300 0.007 0.000 1.026 86 R CA -0.457 55.649 56.100 0.010 0.000 1.002 86 R CB 1.957 32.265 30.300 0.013 0.000 1.174 86 R HN 0.503 nan 8.270 nan 0.000 0.488 87 S N 1.163 116.869 115.700 0.009 0.000 2.438 87 S HA 0.550 5.020 4.470 0.001 0.000 0.293 87 S C -0.491 174.112 174.600 0.005 0.000 1.141 87 S CA -0.096 58.108 58.200 0.007 0.000 1.080 87 S CB 0.791 63.996 63.200 0.008 0.000 0.978 87 S HN 0.507 nan 8.310 nan 0.000 0.479 88 F N 1.446 121.397 119.950 0.002 0.000 2.556 88 F HA 0.499 5.026 4.527 0.001 0.000 0.384 88 F C 0.018 175.818 175.800 0.000 0.000 1.493 88 F CA -1.035 56.966 58.000 0.001 0.000 1.119 88 F CB -0.570 38.429 39.000 -0.002 0.000 1.280 88 F HN 0.640 nan 8.300 nan 0.000 0.525 89 E N 3.033 123.234 120.200 0.001 0.000 1.858 89 E HA 0.426 4.776 4.350 0.001 0.000 0.267 89 E C 0.755 177.356 176.600 0.001 0.000 1.215 89 E CA 0.792 57.193 56.400 0.001 0.000 0.952 89 E CB 0.306 30.007 29.700 0.002 0.000 1.058 89 E HN 0.704 nan 8.360 nan 0.000 0.407 90 T N 1.446 115.999 114.554 -0.000 0.000 1.744 90 T HA 0.567 4.917 4.350 0.001 0.000 0.186 90 T C 0.130 174.829 174.700 -0.001 0.000 0.723 90 T CA -0.649 61.450 62.100 -0.001 0.000 1.264 90 T CB 0.272 69.139 68.868 -0.002 0.000 3.334 90 T HN 0.246 nan 8.240 nan 0.000 0.421 97 T N -0.490 114.065 114.554 0.002 0.000 2.882 97 T HA 0.668 5.019 4.350 0.001 0.000 0.287 97 T C -0.041 174.661 174.700 0.003 0.000 0.992 97 T CA -0.134 61.968 62.100 0.003 0.000 1.076 97 T CB 1.393 70.263 68.868 0.003 0.000 0.961 97 T HN 1.174 nan 8.240 nan 0.000 0.490 98 V N 2.592 122.508 119.914 0.003 0.000 2.919 98 V HA 0.623 4.744 4.120 0.001 0.000 0.316 98 V C -0.610 175.487 176.094 0.004 0.000 1.077 98 V CA -0.857 61.445 62.300 0.004 0.000 0.977 98 V CB 2.310 34.135 31.823 0.002 0.000 1.039 98 V HN 0.943 nan 8.190 nan 0.000 0.441 99 V N 5.109 125.027 119.914 0.006 0.000 2.407 99 V HA 0.538 4.659 4.120 0.001 0.000 0.278 99 V C -0.036 176.057 176.094 -0.001 0.000 1.037 99 V CA -0.359 61.943 62.300 0.004 0.000 0.900 99 V CB 1.224 33.051 31.823 0.006 0.000 0.983 99 V HN 0.959 nan 8.190 nan 0.000 0.459 100 E N 2.778 122.974 120.200 -0.007 0.000 2.378 100 E HA 0.675 5.025 4.350 0.001 0.000 0.265 100 E C -1.603 174.983 176.600 -0.023 0.000 0.932 100 E CA -0.938 55.450 56.400 -0.021 0.000 0.795 100 E CB 2.776 32.463 29.700 -0.021 0.000 1.296 100 E HN 0.375 nan 8.360 nan 0.000 0.438 101 V N 1.889 121.774 119.914 -0.047 0.000 2.384 101 V HA 0.134 4.255 4.120 0.001 0.000 0.287 101 V C -0.210 175.868 176.094 -0.028 0.000 1.020 101 V CA -0.709 61.569 62.300 -0.037 0.000 0.850 101 V CB 1.409 33.203 31.823 -0.047 0.000 0.987 101 V HN 0.545 nan 8.190 nan 0.000 0.436 102 E N 3.693 123.895 120.200 0.003 0.000 1.802 102 E HA 0.159 4.509 4.350 0.001 0.000 0.265 102 E C -0.182 176.442 176.600 0.039 0.000 1.168 102 E CA -0.158 56.261 56.400 0.031 0.000 1.033 102 E CB 1.037 30.744 29.700 0.012 0.000 1.095 102 E HN 0.487 nan 8.360 nan 0.000 0.436 103 V N 2.915 122.862 119.914 0.056 0.000 2.681 103 V HA -0.169 3.951 4.120 0.001 0.000 0.306 103 V C 1.420 177.567 176.094 0.089 0.000 1.077 103 V CA 0.895 63.247 62.300 0.088 0.000 1.224 103 V CB 0.501 32.422 31.823 0.163 0.000 0.879 103 V HN 0.540 nan 8.190 nan 0.000 0.494 104 D N 2.619 123.060 120.400 0.068 0.000 2.615 104 D HA 0.092 4.732 4.640 0.001 0.000 0.259 104 D C 0.470 176.804 176.300 0.056 0.000 0.999 104 D CA 0.567 54.597 54.000 0.049 0.000 0.938 104 D CB 0.612 41.429 40.800 0.029 0.000 1.121 104 D HN 0.642 nan 8.370 nan 0.000 0.487 105 E N 0.031 120.267 120.200 0.060 0.000 2.356 105 E HA 0.414 4.764 4.350 0.001 0.000 0.275 105 E C -1.122 175.518 176.600 0.067 0.000 0.904 105 E CA -0.688 55.744 56.400 0.054 0.000 0.757 105 E CB 2.813 32.534 29.700 0.034 0.000 1.232 105 E HN 0.200 nan 8.360 nan 0.000 0.442 106 I N 0.156 120.760 120.570 0.057 0.000 2.775 106 I HA 0.697 4.867 4.170 0.001 0.000 0.295 106 I C -1.229 174.896 176.117 0.013 0.000 1.287 106 I CA -0.380 60.951 61.300 0.052 0.000 1.029 106 I CB 2.104 40.156 38.000 0.086 0.000 1.282 106 I HN 0.603 nan 8.210 nan 0.000 0.426 107 G N 5.350 114.150 108.800 0.001 0.000 2.690 107 G HA2 0.660 4.620 3.960 0.001 0.000 0.291 107 G HA3 0.660 4.620 3.960 0.001 0.000 0.291 107 G C -3.301 171.586 174.900 -0.022 0.000 1.403 107 G CA -1.237 43.854 45.100 -0.015 0.000 0.864 107 G HN 0.307 nan 8.290 nan 0.000 0.480 108 P HA 0.239 nan 4.420 nan 0.000 0.276 108 P C 0.207 177.497 177.300 -0.017 0.000 1.253 108 P CA -0.153 62.934 63.100 -0.023 0.000 0.766 108 P CB 1.378 33.064 31.700 -0.023 0.000 0.845 109 S N 3.710 119.401 115.700 -0.016 0.000 2.515 109 S HA 0.072 4.543 4.470 0.001 0.000 0.285 109 S C 1.000 175.579 174.600 -0.036 0.000 1.265 109 S CA -0.378 57.803 58.200 -0.031 0.000 1.079 109 S CB -0.562 62.616 63.200 -0.036 0.000 0.877 109 S HN 0.311 nan 8.310 nan 0.000 0.493 110 L N 5.304 126.498 121.223 -0.048 0.000 2.660 110 L HA 0.196 4.537 4.340 0.001 0.000 0.238 110 L C 2.364 179.181 176.870 -0.088 0.000 1.161 110 L CA 0.014 54.828 54.840 -0.045 0.000 0.937 110 L CB -0.441 41.597 42.059 -0.035 0.000 1.122 110 L HN 0.702 nan 8.230 nan 0.000 0.435 111 R N 0.272 120.670 120.500 -0.170 0.000 2.115 111 R HA -0.139 4.202 4.340 0.001 0.000 0.230 111 R C 0.634 176.663 176.300 -0.451 0.000 1.111 111 R CA 1.575 57.444 56.100 -0.385 0.000 0.976 111 R CB 0.159 30.102 30.300 -0.595 0.000 0.870 111 R HN 0.401 nan 8.270 nan 0.000 0.445 112 Y N -1.659 118.636 120.300 -0.008 0.000 2.768 112 Y HA 0.483 5.033 4.550 0.000 0.000 0.249 112 Y C -0.296 175.599 175.900 -0.008 0.000 1.146 112 Y CA -0.506 57.589 58.100 -0.008 0.000 1.171 112 Y CB 1.507 39.962 38.460 -0.008 0.000 1.249 112 Y HN 0.124 nan 8.280 nan 0.000 0.567 113 A N 0.172 123.051 122.820 0.098 0.000 2.566 113 A HA 0.708 5.029 4.320 0.001 0.000 0.290 113 A C -0.657 176.943 177.584 0.026 0.000 1.071 113 A CA -0.419 51.654 52.037 0.060 0.000 0.658 113 A CB 0.928 19.961 19.000 0.056 0.000 1.285 113 A HN 0.035 nan 8.150 nan 0.000 0.427 114 T N -1.537 113.028 114.554 0.018 0.000 2.924 114 T HA 0.939 5.289 4.350 0.001 0.000 0.291 114 T C -0.289 174.413 174.700 0.004 0.000 1.045 114 T CA -0.062 62.043 62.100 0.008 0.000 1.015 114 T CB 1.762 70.634 68.868 0.007 0.000 1.103 114 T HN 2.371 nan 8.240 nan 0.000 0.496 115 A N 0.250 123.069 122.820 -0.001 0.000 2.515 115 A HA 0.873 5.193 4.320 0.001 0.000 0.298 115 A C -0.283 177.298 177.584 -0.004 0.000 1.059 115 A CA -0.877 51.158 52.037 -0.003 0.000 0.698 115 A CB 1.019 20.015 19.000 -0.007 0.000 1.289 115 A HN 1.409 nan 8.150 nan 0.000 0.404 116 K N 1.270 121.668 120.400 -0.004 0.000 2.267 116 K HA 0.612 4.932 4.320 0.001 0.000 0.282 116 K C -0.184 176.413 176.600 -0.004 0.000 1.078 116 K CA -0.344 55.941 56.287 -0.003 0.000 0.903 116 K CB 0.312 32.811 32.500 -0.002 0.000 1.111 116 K HN 1.055 nan 8.250 nan 0.000 0.475 117 V N 1.773 121.684 119.914 -0.004 0.000 3.051 117 V HA 0.340 4.460 4.120 0.001 0.000 0.306 117 V C 0.371 176.464 176.094 -0.002 0.000 1.083 117 V CA -0.523 61.775 62.300 -0.004 0.000 1.104 117 V CB 1.303 33.124 31.823 -0.003 0.000 1.027 117 V HN 1.038 nan 8.190 nan 0.000 0.483 118 N N 1.285 119.984 118.700 -0.001 0.000 2.976 118 N HA 0.290 5.031 4.740 0.001 0.000 0.220 118 N C -0.360 175.152 175.510 0.002 0.000 1.428 118 N CA 0.126 53.177 53.050 0.001 0.000 0.748 118 N CB 0.567 39.054 38.487 0.001 0.000 1.484 118 N HN 0.821 nan 8.380 nan 0.000 0.578 119 K N 0.477 120.879 120.400 0.003 0.000 2.505 119 K HA 0.522 4.842 4.320 0.001 0.000 0.272 119 K C 0.599 177.203 176.600 0.007 0.000 0.963 119 K CA 0.745 57.035 56.287 0.005 0.000 0.932 119 K CB -0.227 32.276 32.500 0.004 0.000 0.924 119 K HN 0.670 nan 8.250 nan 0.000 0.520 120 A N 0.000 122.825 122.820 0.009 0.000 2.254 120 A HA 0.000 4.320 4.320 0.001 0.000 0.244 120 A CA 0.000 52.044 52.037 0.011 0.000 0.836 120 A CB 0.000 19.009 19.000 0.015 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486