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 2xbi_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMSKLIELK QDGDLESLLE QHKNKLVVVD FFATWCGPCK TIAPLFKELS DATA SEQUENCE EKYDAIFVKV DVDKLEETAR KYNISAMPTF IAIKNGEKVG DVVGASIAKV DATA SEQUENCE EDMIKKFI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 -1 G C 0.000 174.910 174.900 0.016 0.000 0.946 -1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 0 S N -1.215 114.492 115.700 0.011 0.000 2.548 0 S HA 0.526 5.004 4.470 0.013 0.000 0.286 0 S C 0.666 175.265 174.600 -0.001 0.000 1.098 0 S CA -0.435 57.773 58.200 0.013 0.000 0.930 0 S CB 1.766 64.971 63.200 0.010 0.000 1.070 0 S HN 0.714 nan 8.310 nan 0.000 0.480 1 M N 3.277 122.867 119.600 -0.017 0.000 2.595 1 M HA 0.323 4.811 4.480 0.013 0.000 0.248 1 M C 0.865 177.132 176.300 -0.056 0.000 1.119 1 M CA 0.514 55.758 55.300 -0.092 0.000 1.079 1 M CB -0.194 32.238 32.600 -0.281 0.000 1.472 1 M HN 0.545 nan 8.290 nan 0.000 0.501 2 S N 2.429 118.128 115.700 -0.002 0.000 3.065 2 S HA 0.315 4.793 4.470 0.013 0.000 0.311 2 S C -0.305 174.322 174.600 0.045 0.000 1.204 2 S CA -0.395 57.835 58.200 0.051 0.000 1.040 2 S CB -0.758 62.483 63.200 0.069 0.000 1.436 2 S HN 0.497 nan 8.310 nan 0.000 0.532 3 K N 2.259 122.695 120.400 0.059 0.000 2.614 3 K HA 0.486 4.814 4.320 0.013 0.000 0.293 3 K C -1.688 174.938 176.600 0.043 0.000 1.045 3 K CA -1.192 55.099 56.287 0.006 0.000 0.880 3 K CB 0.356 32.848 32.500 -0.014 0.000 1.552 3 K HN 0.262 nan 8.250 nan 0.000 0.404 4 L N 2.776 123.986 121.223 -0.021 0.000 2.265 4 L HA 0.502 4.850 4.340 0.013 0.000 0.288 4 L C -0.566 176.331 176.870 0.045 0.000 1.058 4 L CA -0.226 54.631 54.840 0.029 0.000 0.809 4 L CB 0.560 42.593 42.059 -0.043 0.000 1.179 4 L HN 0.654 nan 8.230 nan 0.000 0.429 5 I N 1.013 121.628 120.570 0.076 0.000 2.846 5 I HA 0.669 4.847 4.170 0.013 0.000 0.307 5 I C -0.924 175.233 176.117 0.068 0.000 1.053 5 I CA -0.819 60.511 61.300 0.051 0.000 1.050 5 I CB 2.153 40.169 38.000 0.027 0.000 1.239 5 I HN 0.660 nan 8.210 nan 0.000 0.439 6 E N 4.258 124.490 120.200 0.054 0.000 2.216 6 E HA 0.512 4.870 4.350 0.013 0.000 0.260 6 E C -1.313 175.315 176.600 0.047 0.000 0.880 6 E CA -0.707 55.735 56.400 0.069 0.000 0.765 6 E CB 1.694 31.443 29.700 0.082 0.000 1.174 6 E HN 0.624 nan 8.360 nan 0.000 0.417 7 L N 3.685 124.925 121.223 0.028 0.000 2.466 7 L HA 0.252 4.599 4.340 0.013 0.000 0.257 7 L C 1.286 178.166 176.870 0.017 0.000 1.189 7 L CA -0.448 54.398 54.840 0.010 0.000 0.813 7 L CB 0.487 42.533 42.059 -0.021 0.000 1.118 7 L HN 0.563 nan 8.230 nan 0.000 0.471 8 K N 0.112 120.521 120.400 0.015 0.000 2.403 8 K HA 0.161 4.489 4.320 0.013 0.000 0.199 8 K C -0.005 176.603 176.600 0.013 0.000 1.199 8 K CA 0.502 56.800 56.287 0.018 0.000 0.924 8 K CB 0.712 33.225 32.500 0.021 0.000 1.137 8 K HN 0.654 nan 8.250 nan 0.000 0.510 9 Q N 0.772 120.581 119.800 0.015 0.000 2.482 9 Q HA 0.274 4.622 4.340 0.013 0.000 0.286 9 Q C -1.420 174.596 176.000 0.026 0.000 1.007 9 Q CA -0.650 55.165 55.803 0.019 0.000 0.801 9 Q CB 1.001 29.750 28.738 0.019 0.000 1.455 9 Q HN -0.160 nan 8.270 nan 0.000 0.398 10 D N 0.651 121.070 120.400 0.032 0.000 2.583 10 D HA 0.248 4.896 4.640 0.013 0.000 0.232 10 D C 1.111 177.436 176.300 0.043 0.000 1.128 10 D CA 2.599 56.627 54.000 0.045 0.000 0.859 10 D CB 0.532 41.359 40.800 0.045 0.000 1.169 10 D HN 0.893 nan 8.370 nan 0.000 0.481 11 G N 2.978 111.810 108.800 0.053 0.000 2.278 11 G HA2 -0.254 3.714 3.960 0.013 0.000 0.210 11 G HA3 -0.254 3.714 3.960 0.013 0.000 0.210 11 G C 0.937 175.865 174.900 0.048 0.000 1.000 11 G CA 0.168 45.297 45.100 0.049 0.000 0.635 11 G HN 0.454 nan 8.290 nan 0.000 0.495 12 D N 0.234 120.659 120.400 0.042 0.000 2.144 12 D HA 0.018 4.666 4.640 0.013 0.000 0.200 12 D C 2.425 178.749 176.300 0.040 0.000 0.978 12 D CA 1.268 55.289 54.000 0.036 0.000 0.833 12 D CB -0.101 40.713 40.800 0.023 0.000 0.961 12 D HN 0.418 nan 8.370 nan 0.000 0.470 13 L N 1.117 122.366 121.223 0.044 0.000 2.072 13 L HA -0.088 4.260 4.340 0.013 0.000 0.205 13 L C 1.801 178.717 176.870 0.076 0.000 1.079 13 L CA 1.694 56.558 54.840 0.041 0.000 0.752 13 L CB -0.460 41.618 42.059 0.032 0.000 0.906 13 L HN -0.206 nan 8.230 nan 0.000 0.436 14 E N -0.388 119.868 120.200 0.092 0.000 2.085 14 E HA -0.177 4.180 4.350 0.013 0.000 0.194 14 E C 2.248 178.889 176.600 0.070 0.000 0.994 14 E CA 1.630 58.082 56.400 0.087 0.000 0.801 14 E CB -0.356 29.389 29.700 0.076 0.000 0.743 14 E HN 0.469 nan 8.360 nan 0.000 0.453 15 S N 0.371 116.108 115.700 0.062 0.000 2.368 15 S HA -0.135 4.343 4.470 0.013 0.000 0.225 15 S C 1.841 176.492 174.600 0.084 0.000 1.030 15 S CA 0.905 59.140 58.200 0.059 0.000 0.999 15 S CB -0.308 62.922 63.200 0.051 0.000 0.844 15 S HN 0.179 nan 8.310 nan 0.000 0.459 16 L N 1.976 123.259 121.223 0.100 0.000 1.994 16 L HA -0.021 4.326 4.340 0.013 0.000 0.208 16 L C 1.959 178.951 176.870 0.203 0.000 1.071 16 L CA 1.718 56.657 54.840 0.165 0.000 0.745 16 L CB -0.614 41.497 42.059 0.088 0.000 0.892 16 L HN 0.270 nan 8.230 nan 0.000 0.431 17 L N -0.760 120.537 121.223 0.122 0.000 2.201 17 L HA -0.178 4.170 4.340 0.013 0.000 0.212 17 L C 2.426 179.341 176.870 0.075 0.000 1.105 17 L CA 1.056 55.960 54.840 0.108 0.000 0.775 17 L CB -0.661 41.453 42.059 0.092 0.000 0.913 17 L HN 0.372 nan 8.230 nan 0.000 0.440 18 E N 0.001 120.233 120.200 0.054 0.000 2.160 18 E HA -0.233 4.124 4.350 0.013 0.000 0.195 18 E C 1.573 178.151 176.600 -0.036 0.000 0.991 18 E CA 1.061 57.469 56.400 0.013 0.000 0.810 18 E CB 0.081 29.788 29.700 0.012 0.000 0.742 18 E HN 0.578 nan 8.360 nan 0.000 0.466 19 Q N -1.109 118.634 119.800 -0.094 0.000 2.149 19 Q HA 0.108 4.455 4.340 0.013 0.000 0.221 19 Q C -0.272 175.372 176.000 -0.594 0.000 0.807 19 Q CA 0.058 55.681 55.803 -0.301 0.000 1.000 19 Q CB 0.867 29.397 28.738 -0.348 0.000 1.157 19 Q HN 0.312 nan 8.270 nan 0.000 0.487 20 H N -0.761 118.319 119.070 0.016 0.000 2.779 20 H HA 0.177 4.739 4.556 0.011 0.000 0.230 20 H C 0.602 175.939 175.328 0.014 0.000 1.365 20 H CA -0.208 55.849 56.048 0.015 0.000 1.086 20 H CB 0.608 30.379 29.762 0.015 0.000 2.038 20 H HN -0.060 nan 8.280 nan 0.000 0.558 21 K N 1.296 121.734 120.400 0.063 0.000 2.283 21 K HA -0.102 4.226 4.320 0.013 0.000 0.202 21 K C 1.507 178.138 176.600 0.051 0.000 1.048 21 K CA 1.332 57.650 56.287 0.051 0.000 0.948 21 K CB 0.286 32.801 32.500 0.025 0.000 0.742 21 K HN 0.463 nan 8.250 nan 0.000 0.458 22 N N 0.238 118.973 118.700 0.057 0.000 2.422 22 N HA -0.066 4.681 4.740 0.013 0.000 0.181 22 N C -0.288 175.257 175.510 0.059 0.000 1.080 22 N CA 0.329 53.410 53.050 0.051 0.000 0.893 22 N CB 0.198 38.712 38.487 0.045 0.000 0.973 22 N HN -0.081 nan 8.380 nan 0.000 0.456 23 K N 1.146 121.590 120.400 0.074 0.000 2.144 23 K HA 0.194 4.522 4.320 0.013 0.000 0.270 23 K C -0.204 176.413 176.600 0.028 0.000 1.005 23 K CA -0.945 55.376 56.287 0.057 0.000 0.932 23 K CB 1.748 34.285 32.500 0.061 0.000 1.021 23 K HN 0.072 nan 8.250 nan 0.000 0.462 24 L N 2.341 123.571 121.223 0.011 0.000 2.410 24 L HA 0.085 4.432 4.340 0.013 0.000 0.273 24 L C -0.823 175.996 176.870 -0.085 0.000 1.152 24 L CA 0.111 54.934 54.840 -0.028 0.000 0.855 24 L CB 0.700 42.744 42.059 -0.024 0.000 1.129 24 L HN 0.242 nan 8.230 nan 0.000 0.463 25 V N 6.072 125.929 119.914 -0.096 0.000 2.448 25 V HA 0.452 4.580 4.120 0.013 0.000 0.295 25 V C -0.481 175.516 176.094 -0.162 0.000 1.025 25 V CA -0.673 61.549 62.300 -0.130 0.000 0.859 25 V CB 1.785 33.567 31.823 -0.068 0.000 0.988 25 V HN 0.525 nan 8.190 nan 0.000 0.431 26 V N 5.801 125.568 119.914 -0.244 0.000 2.350 26 V HA 0.446 4.573 4.120 0.013 0.000 0.285 26 V C -0.228 175.890 176.094 0.041 0.000 1.014 26 V CA -0.580 61.636 62.300 -0.141 0.000 0.831 26 V CB 1.761 33.387 31.823 -0.328 0.000 1.000 26 V HN 0.602 nan 8.190 nan 0.000 0.433 27 V N 3.537 123.446 119.914 -0.008 0.000 2.370 27 V HA 0.367 4.495 4.120 0.013 0.000 0.283 27 V C -0.159 175.790 176.094 -0.241 0.000 1.023 27 V CA -0.504 61.678 62.300 -0.195 0.000 0.857 27 V CB 1.851 33.367 31.823 -0.512 0.000 0.985 27 V HN 0.895 nan 8.190 nan 0.000 0.443 28 D N 4.564 124.727 120.400 -0.394 0.000 2.441 28 D HA 0.247 4.895 4.640 0.013 0.000 0.221 28 D C -0.584 175.423 176.300 -0.488 0.000 1.156 28 D CA -0.293 53.274 54.000 -0.721 0.000 0.896 28 D CB 0.188 40.320 40.800 -1.112 0.000 1.028 28 D HN 0.280 nan 8.370 nan 0.000 0.509 29 F N 4.932 124.651 119.950 -0.385 0.000 2.444 29 F HA 0.287 4.774 4.527 -0.068 0.000 0.360 29 F C 0.329 175.968 175.800 -0.269 0.000 1.106 29 F CA -0.611 57.224 58.000 -0.275 0.000 1.170 29 F CB 0.212 39.056 39.000 -0.261 0.000 1.113 29 F HN 0.212 nan 8.300 nan 0.000 0.521 30 F N 1.518 121.338 119.950 -0.217 0.000 2.664 30 F HA 0.971 5.497 4.527 -0.000 0.000 0.329 30 F C -1.062 174.569 175.800 -0.283 0.000 1.090 30 F CA -1.546 56.283 58.000 -0.285 0.000 0.978 30 F CB 1.124 39.952 39.000 -0.287 0.000 1.378 30 F HN 0.404 nan 8.300 nan 0.000 0.495 31 A N 0.193 122.799 122.820 -0.356 0.000 2.413 31 A HA 0.543 4.871 4.320 0.013 0.000 0.307 31 A C 0.446 177.896 177.584 -0.223 0.000 1.087 31 A CA -0.146 51.531 52.037 -0.600 0.000 0.750 31 A CB 1.013 19.196 19.000 -1.363 0.000 1.296 31 A HN 1.153 nan 8.150 nan 0.000 0.423 32 T N -1.747 112.746 114.554 -0.102 0.000 3.072 32 T HA -0.056 4.301 4.350 0.013 0.000 0.266 32 T C 0.646 175.428 174.700 0.137 0.000 1.127 32 T CA 1.207 63.376 62.100 0.115 0.000 1.107 32 T CB -0.354 68.615 68.868 0.168 0.000 0.910 32 T HN 0.871 nan 8.240 nan 0.000 0.513 33 W N 0.884 122.215 121.300 0.052 0.000 3.086 33 W HA 0.635 5.308 4.660 0.022 0.000 0.436 33 W C -0.414 176.129 176.519 0.040 0.000 0.939 33 W CA -1.812 55.554 57.345 0.036 0.000 2.108 33 W CB -1.198 28.271 29.460 0.016 0.000 1.093 33 W HN 0.232 nan 8.180 nan 0.000 0.783 34 C N 1.902 121.170 119.300 -0.054 0.000 2.386 34 C HA 0.634 5.101 4.460 0.013 0.000 0.318 34 C C 1.783 176.763 174.990 -0.017 0.000 1.128 34 C CA 0.395 59.349 59.018 -0.106 0.000 1.438 34 C CB 0.173 27.735 27.740 -0.298 0.000 1.987 34 C HN 0.526 nan 8.230 nan 0.000 0.426 35 G N 5.455 114.269 108.800 0.024 0.000 2.421 35 G HA2 -0.049 3.919 3.960 0.013 0.000 0.216 35 G HA3 -0.049 3.919 3.960 0.013 0.000 0.216 35 G C -0.664 174.244 174.900 0.013 0.000 1.171 35 G CA 1.082 46.199 45.100 0.028 0.000 0.775 35 G HN 0.617 nan 8.290 nan 0.000 0.543 36 P HA -0.033 nan 4.420 nan 0.000 0.218 36 P C 1.811 179.115 177.300 0.007 0.000 1.148 36 P CA 0.857 63.967 63.100 0.016 0.000 0.822 36 P CB -0.103 31.610 31.700 0.021 0.000 0.784 37 C N -0.458 118.830 119.300 -0.020 0.000 2.429 37 C HA -0.119 4.349 4.460 0.013 0.000 0.277 37 C C 2.489 177.436 174.990 -0.072 0.000 1.262 37 C CA 0.793 59.782 59.018 -0.049 0.000 1.733 37 C CB -1.319 26.399 27.740 -0.037 0.000 2.010 37 C HN 0.299 nan 8.230 nan 0.000 0.483 38 K N 0.332 120.705 120.400 -0.045 0.000 2.063 38 K HA -0.152 4.175 4.320 0.013 0.000 0.208 38 K C 2.020 178.604 176.600 -0.027 0.000 1.048 38 K CA 1.888 58.147 56.287 -0.047 0.000 0.928 38 K CB -0.436 32.056 32.500 -0.014 0.000 0.713 38 K HN 0.495 nan 8.250 nan 0.000 0.442 39 T N 1.541 116.093 114.554 -0.003 0.000 2.788 39 T HA -0.102 4.256 4.350 0.013 0.000 0.268 39 T C 1.781 176.495 174.700 0.023 0.000 1.044 39 T CA 0.947 63.054 62.100 0.011 0.000 1.139 39 T CB -0.032 68.848 68.868 0.020 0.000 0.867 39 T HN 0.215 nan 8.240 nan 0.000 0.454 40 I N 0.657 121.250 120.570 0.039 0.000 3.059 40 I HA 0.060 4.237 4.170 0.013 0.000 0.270 40 I C 2.480 178.655 176.117 0.097 0.000 1.238 40 I CA 0.202 61.552 61.300 0.084 0.000 1.478 40 I CB -0.262 37.830 38.000 0.153 0.000 1.097 40 I HN 0.182 nan 8.210 nan 0.000 0.455 41 A N 2.123 124.959 122.820 0.026 0.000 1.892 41 A HA -0.161 4.167 4.320 0.013 0.000 0.218 41 A C -0.175 177.450 177.584 0.069 0.000 1.188 41 A CA 1.932 53.977 52.037 0.013 0.000 0.631 41 A CB -2.038 16.895 19.000 -0.112 0.000 0.822 41 A HN 0.344 nan 8.150 nan 0.000 0.447 42 P HA -0.075 nan 4.420 nan 0.000 0.218 42 P C 1.315 178.630 177.300 0.025 0.000 1.149 42 P CA 0.760 63.869 63.100 0.015 0.000 0.817 42 P CB -0.111 31.589 31.700 0.000 0.000 0.785 43 L N -2.925 118.333 121.223 0.057 0.000 2.156 43 L HA -0.076 4.272 4.340 0.013 0.000 0.208 43 L C 2.313 179.236 176.870 0.089 0.000 1.095 43 L CA 0.974 55.846 54.840 0.054 0.000 0.770 43 L CB -0.878 41.215 42.059 0.057 0.000 0.914 43 L HN -0.075 nan 8.230 nan 0.000 0.439 44 F N 1.487 121.437 119.950 -0.001 0.000 2.134 44 F HA -0.223 4.292 4.527 -0.020 0.000 0.299 44 F C 2.604 178.365 175.800 -0.065 0.000 1.097 44 F CA 1.679 59.700 58.000 0.036 0.000 1.264 44 F CB -0.147 38.945 39.000 0.154 0.000 1.001 44 F HN -0.091 nan 8.300 nan 0.000 0.479 45 K N 0.353 120.716 120.400 -0.062 0.000 2.057 45 K HA -0.198 4.129 4.320 0.013 0.000 0.207 45 K C 1.974 178.409 176.600 -0.275 0.000 1.049 45 K CA 1.865 58.029 56.287 -0.205 0.000 0.931 45 K CB -0.248 32.201 32.500 -0.086 0.000 0.714 45 K HN 0.352 nan 8.250 nan 0.000 0.440 46 E N 0.403 120.500 120.200 -0.172 0.000 2.058 46 E HA -0.213 4.145 4.350 0.013 0.000 0.194 46 E C 1.995 178.466 176.600 -0.216 0.000 0.997 46 E CA 1.070 57.375 56.400 -0.159 0.000 0.801 46 E CB -0.082 29.568 29.700 -0.082 0.000 0.746 46 E HN 0.159 nan 8.360 nan 0.000 0.450 47 L N 1.160 122.247 121.223 -0.227 0.000 2.079 47 L HA -0.201 4.147 4.340 0.013 0.000 0.210 47 L C 2.591 179.098 176.870 -0.605 0.000 1.081 47 L CA 2.060 56.782 54.840 -0.196 0.000 0.752 47 L CB -0.995 41.016 42.059 -0.080 0.000 0.896 47 L HN 0.136 nan 8.230 nan 0.000 0.433 48 S N -1.591 113.371 115.700 -1.230 0.000 2.447 48 S HA -0.171 4.307 4.470 0.013 0.000 0.233 48 S C 1.688 175.864 174.600 -0.707 0.000 1.006 48 S CA 1.140 58.281 58.200 -1.765 0.000 0.957 48 S CB -0.400 61.918 63.200 -1.470 0.000 0.773 48 S HN 0.595 nan 8.310 nan 0.000 0.507 49 E N 0.786 120.720 120.200 -0.443 0.000 2.299 49 E HA 0.049 4.407 4.350 0.013 0.000 0.193 49 E C 1.995 178.464 176.600 -0.218 0.000 0.998 49 E CA 0.623 56.867 56.400 -0.259 0.000 0.851 49 E CB 0.009 29.588 29.700 -0.201 0.000 0.795 49 E HN 0.678 nan 8.360 nan 0.000 0.492 50 K N -0.069 120.183 120.400 -0.246 0.000 2.276 50 K HA 0.034 4.361 4.320 0.013 0.000 0.198 50 K C -0.284 176.064 176.600 -0.419 0.000 1.052 50 K CA 0.342 56.423 56.287 -0.343 0.000 0.984 50 K CB 0.431 32.663 32.500 -0.448 0.000 0.836 50 K HN -0.052 nan 8.250 nan 0.000 0.490 51 Y N 0.880 121.165 120.300 -0.024 0.000 2.377 51 Y HA 0.178 4.746 4.550 0.030 0.000 0.339 51 Y C -0.365 175.626 175.900 0.151 0.000 1.011 51 Y CA -1.141 57.018 58.100 0.099 0.000 1.093 51 Y CB 1.595 40.187 38.460 0.220 0.000 1.201 51 Y HN -0.061 nan 8.280 nan 0.000 0.455 52 D N 2.923 123.471 120.400 0.247 0.000 2.619 52 D HA 0.430 5.078 4.640 0.013 0.000 0.224 52 D C -0.797 175.609 176.300 0.178 0.000 1.133 52 D CA 0.332 54.432 54.000 0.167 0.000 1.017 52 D CB -0.240 40.617 40.800 0.095 0.000 1.077 52 D HN 0.665 nan 8.370 nan 0.000 0.503 53 A N 2.369 125.341 122.820 0.252 0.000 2.532 53 A HA 0.651 4.979 4.320 0.013 0.000 0.290 53 A C -0.489 177.158 177.584 0.105 0.000 1.143 53 A CA -0.708 51.376 52.037 0.078 0.000 0.728 53 A CB 1.104 20.021 19.000 -0.137 0.000 1.317 53 A HN 0.359 nan 8.150 nan 0.000 0.414 54 I N 0.976 121.513 120.570 -0.054 0.000 2.315 54 I HA 0.317 4.495 4.170 0.013 0.000 0.291 54 I C -1.270 174.796 176.117 -0.086 0.000 1.006 54 I CA 0.005 61.303 61.300 -0.004 0.000 1.265 54 I CB 0.587 38.541 38.000 -0.076 0.000 1.387 54 I HN 0.410 nan 8.210 nan 0.000 0.475 55 F N 5.931 125.850 119.950 -0.051 0.000 2.415 55 F HA 0.503 5.074 4.527 0.072 0.000 0.348 55 F C 0.052 175.907 175.800 0.091 0.000 1.119 55 F CA -0.696 57.294 58.000 -0.018 0.000 1.069 55 F CB 1.534 40.352 39.000 -0.304 0.000 1.124 55 F HN 0.027 nan 8.300 nan 0.000 0.472 56 V N 3.885 123.984 119.914 0.307 0.000 2.531 56 V HA 0.402 4.530 4.120 0.013 0.000 0.301 56 V C -0.461 175.706 176.094 0.122 0.000 1.034 56 V CA -1.296 61.085 62.300 0.135 0.000 0.865 56 V CB 1.994 33.795 31.823 -0.038 0.000 0.995 56 V HN 0.578 nan 8.190 nan 0.000 0.424 57 K N 3.199 123.663 120.400 0.105 0.000 2.185 57 K HA 0.757 5.084 4.320 0.013 0.000 0.269 57 K C -1.235 175.399 176.600 0.058 0.000 0.987 57 K CA -0.592 55.748 56.287 0.088 0.000 0.865 57 K CB 2.184 34.759 32.500 0.125 0.000 1.090 57 K HN 0.440 nan 8.250 nan 0.000 0.450 58 V N 2.900 122.778 119.914 -0.060 0.000 2.409 58 V HA 0.053 4.181 4.120 0.013 0.000 0.290 58 V C -0.645 175.173 176.094 -0.459 0.000 1.017 58 V CA -0.952 61.202 62.300 -0.244 0.000 0.841 58 V CB 1.507 33.002 31.823 -0.546 0.000 1.003 58 V HN 0.735 nan 8.190 nan 0.000 0.426 59 D N 3.833 123.858 120.400 -0.625 0.000 2.339 59 D HA 0.073 4.721 4.640 0.013 0.000 0.256 59 D C 1.233 177.271 176.300 -0.437 0.000 1.214 59 D CA -0.060 53.331 54.000 -1.016 0.000 0.877 59 D CB 2.015 42.404 40.800 -0.685 0.000 1.111 59 D HN 0.436 nan 8.370 nan 0.000 0.478 60 V N 1.493 121.184 119.914 -0.371 0.000 2.913 60 V HA -0.105 4.023 4.120 0.013 0.000 0.260 60 V C 1.121 177.187 176.094 -0.046 0.000 1.098 60 V CA 1.262 63.499 62.300 -0.105 0.000 1.121 60 V CB -0.156 31.618 31.823 -0.082 0.000 0.714 60 V HN 0.374 nan 8.190 nan 0.000 0.487 61 D N 0.272 120.633 120.400 -0.065 0.000 2.327 61 D HA 0.027 4.675 4.640 0.013 0.000 0.205 61 D C 2.061 178.358 176.300 -0.005 0.000 0.989 61 D CA 0.708 54.720 54.000 0.020 0.000 0.873 61 D CB 0.228 41.086 40.800 0.096 0.000 0.955 61 D HN 0.504 nan 8.370 nan 0.000 0.515 62 K N 0.078 120.450 120.400 -0.048 0.000 2.044 62 K HA 0.037 4.365 4.320 0.013 0.000 0.204 62 K C 0.412 177.006 176.600 -0.010 0.000 1.049 62 K CA 0.511 56.782 56.287 -0.028 0.000 0.945 62 K CB 0.354 32.827 32.500 -0.046 0.000 0.724 62 K HN -0.029 nan 8.250 nan 0.000 0.440 63 L N 1.673 122.889 121.223 -0.013 0.000 2.603 63 L HA 0.146 4.494 4.340 0.013 0.000 0.242 63 L C 0.738 177.638 176.870 0.050 0.000 1.169 63 L CA 0.191 55.047 54.840 0.026 0.000 1.029 63 L CB 0.866 42.947 42.059 0.036 0.000 1.361 63 L HN 0.048 nan 8.230 nan 0.000 0.439 64 E N 0.134 120.354 120.200 0.034 0.000 2.072 64 E HA -0.186 4.172 4.350 0.013 0.000 0.191 64 E C 1.251 177.873 176.600 0.038 0.000 0.985 64 E CA 1.180 57.599 56.400 0.033 0.000 0.801 64 E CB 0.265 29.979 29.700 0.024 0.000 0.750 64 E HN 0.632 nan 8.360 nan 0.000 0.452 65 E N 0.112 120.338 120.200 0.042 0.000 2.110 65 E HA -0.133 4.225 4.350 0.013 0.000 0.193 65 E C 2.041 178.686 176.600 0.075 0.000 0.988 65 E CA 1.414 57.840 56.400 0.042 0.000 0.804 65 E CB -0.008 29.715 29.700 0.037 0.000 0.745 65 E HN 0.185 nan 8.360 nan 0.000 0.458 66 T N 0.916 115.546 114.554 0.127 0.000 2.777 66 T HA -0.101 4.257 4.350 0.013 0.000 0.266 66 T C 2.052 176.901 174.700 0.247 0.000 1.040 66 T CA 1.036 63.282 62.100 0.243 0.000 1.141 66 T CB -0.190 68.844 68.868 0.276 0.000 0.868 66 T HN 0.231 nan 8.240 nan 0.000 0.444 67 A N 1.927 124.824 122.820 0.129 0.000 1.883 67 A HA -0.149 4.179 4.320 0.013 0.000 0.217 67 A C 2.313 179.833 177.584 -0.107 0.000 1.186 67 A CA 1.952 53.940 52.037 -0.081 0.000 0.624 67 A CB -0.642 18.338 19.000 -0.035 0.000 0.822 67 A HN 0.426 nan 8.150 nan 0.000 0.444 68 R N -0.061 120.419 120.500 -0.033 0.000 2.073 68 R HA -0.174 4.174 4.340 0.013 0.000 0.234 68 R C 2.319 178.580 176.300 -0.066 0.000 1.134 68 R CA 1.989 58.061 56.100 -0.046 0.000 0.952 68 R CB -0.292 29.994 30.300 -0.023 0.000 0.850 68 R HN 0.553 nan 8.270 nan 0.000 0.433 69 K N -0.647 119.725 120.400 -0.047 0.000 2.152 69 K HA -0.191 4.137 4.320 0.013 0.000 0.206 69 K C 0.872 177.299 176.600 -0.289 0.000 1.048 69 K CA 1.499 57.703 56.287 -0.137 0.000 0.933 69 K CB -0.042 32.392 32.500 -0.111 0.000 0.721 69 K HN 0.310 nan 8.250 nan 0.000 0.447 70 Y N 0.625 120.822 120.300 -0.172 0.000 2.461 70 Y HA 0.104 4.675 4.550 0.035 0.000 0.277 70 Y C 0.271 176.010 175.900 -0.268 0.000 1.182 70 Y CA -0.011 57.947 58.100 -0.237 0.000 1.276 70 Y CB 0.117 38.342 38.460 -0.393 0.000 1.087 70 Y HN 0.220 nan 8.280 nan 0.000 0.519 71 N N 0.728 119.349 118.700 -0.132 0.000 2.740 71 N HA -0.186 4.562 4.740 0.013 0.000 0.248 71 N C -1.067 174.359 175.510 -0.141 0.000 1.062 71 N CA 0.234 53.214 53.050 -0.116 0.000 0.704 71 N CB -1.157 37.276 38.487 -0.089 0.000 0.968 71 N HN 0.088 nan 8.380 nan 0.000 0.547 72 I N 0.229 120.666 120.570 -0.221 0.000 2.471 72 I HA 0.086 4.264 4.170 0.013 0.000 0.286 72 I C 1.583 177.619 176.117 -0.134 0.000 1.079 72 I CA 0.446 61.596 61.300 -0.251 0.000 1.398 72 I CB 1.045 38.776 38.000 -0.448 0.000 1.403 72 I HN 0.326 nan 8.210 nan 0.000 0.530 73 S N 5.212 120.857 115.700 -0.091 0.000 3.148 73 S HA 0.327 4.805 4.470 0.013 0.000 0.246 73 S C 0.800 175.380 174.600 -0.033 0.000 1.041 73 S CA 0.444 58.621 58.200 -0.039 0.000 0.813 73 S CB 0.218 63.409 63.200 -0.015 0.000 0.813 73 S HN 0.695 nan 8.310 nan 0.000 0.546 74 A N 1.829 124.626 122.820 -0.039 0.000 2.322 74 A HA 0.726 5.053 4.320 0.013 0.000 0.269 74 A C -0.564 176.965 177.584 -0.092 0.000 1.094 74 A CA -0.141 51.873 52.037 -0.038 0.000 0.807 74 A CB 0.149 19.141 19.000 -0.014 0.000 1.047 74 A HN 0.530 nan 8.150 nan 0.000 0.487 75 M N 2.360 121.882 119.600 -0.130 0.000 2.464 75 M HA 0.457 4.945 4.480 0.013 0.000 0.308 75 M C -2.403 173.817 176.300 -0.133 0.000 1.127 75 M CA -2.007 53.183 55.300 -0.183 0.000 0.913 75 M CB 2.179 34.592 32.600 -0.312 0.000 1.689 75 M HN 0.480 nan 8.290 nan 0.000 0.445 76 P HA 0.263 nan 4.420 nan 0.000 0.275 76 P C -1.059 176.073 177.300 -0.281 0.000 1.228 76 P CA -0.259 62.671 63.100 -0.284 0.000 0.786 76 P CB 0.594 32.044 31.700 -0.417 0.000 0.927 77 T N 2.726 117.082 114.554 -0.329 0.000 2.824 77 T HA 0.511 4.868 4.350 0.013 0.000 0.282 77 T C -0.607 173.923 174.700 -0.282 0.000 0.993 77 T CA -0.064 61.930 62.100 -0.177 0.000 0.967 77 T CB 0.197 69.022 68.868 -0.071 0.000 0.960 77 T HN 0.108 nan 8.240 nan 0.000 0.441 78 F N 3.604 123.582 119.950 0.048 0.000 2.411 78 F HA 0.550 5.050 4.527 -0.045 0.000 0.352 78 F C 0.157 175.996 175.800 0.065 0.000 1.123 78 F CA -1.211 56.808 58.000 0.031 0.000 1.044 78 F CB 0.933 39.938 39.000 0.008 0.000 1.135 78 F HN 0.214 nan 8.300 nan 0.000 0.461 79 I N 3.053 123.753 120.570 0.216 0.000 2.404 79 I HA 0.510 4.688 4.170 0.013 0.000 0.293 79 I C 0.030 176.185 176.117 0.063 0.000 0.992 79 I CA -1.007 60.378 61.300 0.142 0.000 1.149 79 I CB 1.272 39.371 38.000 0.165 0.000 1.315 79 I HN 0.607 nan 8.210 nan 0.000 0.446 80 A N 7.897 130.719 122.820 0.003 0.000 2.290 80 A HA 0.834 5.162 4.320 0.013 0.000 0.310 80 A C -0.406 177.102 177.584 -0.127 0.000 1.202 80 A CA -0.394 51.592 52.037 -0.085 0.000 0.837 80 A CB 0.594 19.512 19.000 -0.137 0.000 1.139 80 A HN 0.655 nan 8.150 nan 0.000 0.509 81 I N 1.889 122.401 120.570 -0.098 0.000 2.499 81 I HA 0.482 4.659 4.170 0.013 0.000 0.288 81 I C -0.250 175.833 176.117 -0.057 0.000 1.048 81 I CA -0.360 60.908 61.300 -0.054 0.000 1.062 81 I CB 2.122 40.128 38.000 0.010 0.000 1.238 81 I HN 0.686 nan 8.210 nan 0.000 0.426 82 K N 4.840 125.206 120.400 -0.055 0.000 2.542 82 K HA 0.366 4.694 4.320 0.013 0.000 0.259 82 K C -0.622 175.976 176.600 -0.003 0.000 0.932 82 K CA -0.626 55.647 56.287 -0.022 0.000 0.820 82 K CB 1.453 33.941 32.500 -0.020 0.000 1.345 82 K HN 0.618 nan 8.250 nan 0.000 0.432 83 N N 1.468 120.178 118.700 0.017 0.000 2.721 83 N HA -0.216 4.532 4.740 0.013 0.000 0.249 83 N C 0.365 175.884 175.510 0.016 0.000 1.072 83 N CA 1.664 54.726 53.050 0.020 0.000 0.710 83 N CB -1.149 37.351 38.487 0.022 0.000 0.993 83 N HN 1.062 nan 8.380 nan 0.000 0.547 84 G N -0.734 108.078 108.800 0.020 0.000 2.176 84 G HA2 -0.278 3.690 3.960 0.013 0.000 0.232 84 G HA3 -0.278 3.690 3.960 0.013 0.000 0.232 84 G C -0.268 174.643 174.900 0.019 0.000 0.986 84 G CA 0.756 45.869 45.100 0.021 0.000 0.643 84 G HN 0.925 nan 8.290 nan 0.000 0.522 85 E N -0.864 119.343 120.200 0.013 0.000 2.423 85 E HA 0.545 4.902 4.350 0.013 0.000 0.280 85 E C -0.544 176.055 176.600 -0.001 0.000 1.030 85 E CA -1.152 55.252 56.400 0.008 0.000 0.812 85 E CB 0.927 30.621 29.700 -0.009 0.000 1.313 85 E HN 0.170 nan 8.360 nan 0.000 0.456 86 K N 1.393 121.805 120.400 0.021 0.000 2.412 86 K HA 0.109 4.437 4.320 0.013 0.000 0.281 86 K C 0.604 177.141 176.600 -0.104 0.000 1.027 86 K CA 0.390 56.681 56.287 0.007 0.000 0.989 86 K CB 0.903 33.454 32.500 0.084 0.000 0.935 86 K HN 0.521 nan 8.250 nan 0.000 0.475 87 V N 0.674 120.438 119.914 -0.249 0.000 3.572 87 V HA 0.441 4.569 4.120 0.013 0.000 0.260 87 V C 0.523 176.276 176.094 -0.569 0.000 1.324 87 V CA 0.553 62.564 62.300 -0.482 0.000 1.068 87 V CB 0.329 31.661 31.823 -0.817 0.000 0.837 87 V HN 0.790 nan 8.190 nan 0.000 0.450 88 G N 0.568 109.143 108.800 -0.376 0.000 2.576 88 G HA2 0.604 4.572 3.960 0.013 0.000 0.290 88 G HA3 0.604 4.572 3.960 0.013 0.000 0.290 88 G C -2.465 172.434 174.900 -0.002 0.000 1.442 88 G CA 0.052 45.077 45.100 -0.126 0.000 0.792 88 G HN 0.620 nan 8.290 nan 0.000 0.491 89 D N -2.110 118.336 120.400 0.076 0.000 2.602 89 D HA 0.604 5.251 4.640 0.013 0.000 0.236 89 D C -1.211 175.170 176.300 0.135 0.000 1.209 89 D CA -0.759 53.306 54.000 0.109 0.000 0.831 89 D CB 2.241 43.093 40.800 0.087 0.000 1.478 89 D HN 0.458 nan 8.370 nan 0.000 0.438 90 V N 0.938 120.965 119.914 0.188 0.000 2.525 90 V HA 0.453 4.581 4.120 0.013 0.000 0.299 90 V C -0.606 175.629 176.094 0.236 0.000 1.034 90 V CA -0.823 61.591 62.300 0.190 0.000 0.863 90 V CB 1.820 33.741 31.823 0.163 0.000 0.999 90 V HN 0.631 nan 8.190 nan 0.000 0.423 91 V N 4.522 124.525 119.914 0.149 0.000 2.370 91 V HA 0.937 5.064 4.120 0.013 0.000 0.279 91 V C 0.657 176.822 176.094 0.117 0.000 1.029 91 V CA 0.559 62.925 62.300 0.111 0.000 0.870 91 V CB 0.664 32.521 31.823 0.058 0.000 0.984 91 V HN 1.340 nan 8.190 nan 0.000 0.451 92 G N 4.131 113.006 108.800 0.126 0.000 2.555 92 G HA2 0.287 4.255 3.960 0.013 0.000 0.686 92 G HA3 0.287 4.255 3.960 0.013 0.000 0.686 92 G C -0.185 174.845 174.900 0.217 0.000 1.275 92 G CA -0.375 44.798 45.100 0.121 0.000 0.871 92 G HN 1.515 nan 8.290 nan 0.000 0.603 93 A N 0.142 123.057 122.820 0.158 0.000 3.091 93 A HA 0.669 4.997 4.320 0.013 0.000 0.264 93 A C 0.869 178.519 177.584 0.111 0.000 1.673 93 A CA 1.080 53.228 52.037 0.185 0.000 1.362 93 A CB -0.287 18.781 19.000 0.113 0.000 1.137 93 A HN 2.088 nan 8.150 nan 0.000 0.617 94 S N 1.629 117.379 115.700 0.083 0.000 2.532 94 S HA 0.314 4.791 4.470 0.013 0.000 0.256 94 S C 0.757 175.307 174.600 -0.083 0.000 1.298 94 S CA -0.556 57.648 58.200 0.007 0.000 1.166 94 S CB -0.147 63.063 63.200 0.017 0.000 1.022 94 S HN 0.518 nan 8.310 nan 0.000 0.480 95 I N 5.350 125.877 120.570 -0.070 0.000 2.286 95 I HA -0.015 4.163 4.170 0.013 0.000 0.248 95 I C 2.314 178.384 176.117 -0.079 0.000 1.115 95 I CA 1.902 63.141 61.300 -0.102 0.000 1.392 95 I CB -0.387 37.597 38.000 -0.027 0.000 1.065 95 I HN 0.748 nan 8.210 nan 0.000 0.418 96 A N -0.008 122.786 122.820 -0.042 0.000 1.908 96 A HA -0.256 4.072 4.320 0.013 0.000 0.218 96 A C 2.357 179.915 177.584 -0.042 0.000 1.181 96 A CA 1.929 53.949 52.037 -0.028 0.000 0.627 96 A CB -0.589 18.404 19.000 -0.012 0.000 0.818 96 A HN 0.444 nan 8.150 nan 0.000 0.445 97 K N -0.518 119.853 120.400 -0.050 0.000 2.148 97 K HA -0.015 4.312 4.320 0.013 0.000 0.204 97 K C 1.844 178.401 176.600 -0.071 0.000 1.050 97 K CA 1.164 57.426 56.287 -0.042 0.000 0.942 97 K CB -0.265 32.225 32.500 -0.017 0.000 0.724 97 K HN 0.316 nan 8.250 nan 0.000 0.446 98 V N 1.612 121.434 119.914 -0.153 0.000 2.295 98 V HA -0.264 3.863 4.120 0.013 0.000 0.246 98 V C 2.297 178.319 176.094 -0.121 0.000 1.049 98 V CA 1.912 64.091 62.300 -0.202 0.000 1.024 98 V CB -0.395 31.148 31.823 -0.466 0.000 0.648 98 V HN 0.393 nan 8.190 nan 0.000 0.447 99 E N 0.066 120.202 120.200 -0.106 0.000 2.058 99 E HA -0.281 4.077 4.350 0.013 0.000 0.194 99 E C 1.901 178.419 176.600 -0.137 0.000 0.997 99 E CA 1.644 57.968 56.400 -0.127 0.000 0.801 99 E CB -0.115 29.563 29.700 -0.037 0.000 0.746 99 E HN 0.606 nan 8.360 nan 0.000 0.450 100 D N 0.338 120.691 120.400 -0.077 0.000 2.133 100 D HA -0.232 4.416 4.640 0.013 0.000 0.195 100 D C 1.919 178.173 176.300 -0.077 0.000 0.997 100 D CA 1.262 55.222 54.000 -0.068 0.000 0.840 100 D CB -0.321 40.453 40.800 -0.043 0.000 0.947 100 D HN 0.316 nan 8.370 nan 0.000 0.452 101 M N 0.042 119.620 119.600 -0.035 0.000 2.117 101 M HA -0.138 4.349 4.480 0.013 0.000 0.262 101 M C 2.070 178.404 176.300 0.056 0.000 1.065 101 M CA 1.256 56.592 55.300 0.060 0.000 1.114 101 M CB 0.005 32.680 32.600 0.124 0.000 1.361 101 M HN -0.067 nan 8.290 nan 0.000 0.408 102 I N 0.361 120.883 120.570 -0.079 0.000 2.163 102 I HA -0.347 3.831 4.170 0.013 0.000 0.243 102 I C 2.210 178.220 176.117 -0.178 0.000 1.085 102 I CA 1.566 62.760 61.300 -0.177 0.000 1.347 102 I CB -0.445 37.297 38.000 -0.430 0.000 1.044 102 I HN 0.281 nan 8.210 nan 0.000 0.408 103 K N 0.614 120.882 120.400 -0.220 0.000 2.147 103 K HA -0.234 4.094 4.320 0.013 0.000 0.205 103 K C 2.152 178.683 176.600 -0.115 0.000 1.049 103 K CA 1.304 57.523 56.287 -0.114 0.000 0.936 103 K CB -0.146 32.316 32.500 -0.064 0.000 0.722 103 K HN 0.220 nan 8.250 nan 0.000 0.446 104 K N 0.043 120.324 120.400 -0.199 0.000 2.097 104 K HA -0.088 4.240 4.320 0.013 0.000 0.205 104 K C 1.189 177.502 176.600 -0.478 0.000 1.050 104 K CA 1.328 57.370 56.287 -0.410 0.000 0.938 104 K CB 0.112 32.220 32.500 -0.653 0.000 0.718 104 K HN 0.074 nan 8.250 nan 0.000 0.442 105 F N -0.012 119.916 119.950 -0.037 0.000 2.724 105 F HA 0.261 4.835 4.527 0.079 0.000 0.306 105 F C 1.091 176.878 175.800 -0.021 0.000 1.100 105 F CA -0.825 57.159 58.000 -0.025 0.000 1.255 105 F CB 0.418 39.401 39.000 -0.028 0.000 1.072 105 F HN -0.058 nan 8.300 nan 0.000 0.589 106 I N 0.000 120.637 120.570 0.112 0.000 2.984 106 I HA 0.000 4.178 4.170 0.013 0.000 0.288 106 I CA 0.000 61.351 61.300 0.086 0.000 1.566 106 I CB 0.000 38.049 38.000 0.081 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494