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 1hsh_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 0.000 177.331 177.300 0.052 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.655 31.700 -0.076 0.000 0.726 2 Q N 0.609 120.396 119.800 -0.022 0.000 2.243 2 Q HA 0.542 4.884 4.340 0.004 0.000 0.252 2 Q C -1.481 174.495 176.000 -0.040 0.000 0.909 2 Q CA -0.277 55.555 55.803 0.049 0.000 0.922 2 Q CB 0.445 29.202 28.738 0.032 0.000 1.215 2 Q HN 0.325 nan 8.270 nan 0.000 0.427 3 F N 1.782 121.749 119.950 0.028 0.000 2.403 3 F HA 0.320 4.854 4.527 0.012 0.000 0.355 3 F C 0.272 176.088 175.800 0.027 0.000 1.119 3 F CA -0.541 57.478 58.000 0.030 0.000 1.007 3 F CB 1.940 40.952 39.000 0.019 0.000 1.194 3 F HN 0.399 nan 8.300 nan 0.000 0.443 4 S N 3.063 118.884 115.700 0.201 0.000 2.603 4 S HA 0.376 4.848 4.470 0.004 0.000 0.268 4 S C 0.685 175.347 174.600 0.104 0.000 1.317 4 S CA -0.467 57.825 58.200 0.153 0.000 1.012 4 S CB 0.692 64.058 63.200 0.276 0.000 0.926 4 S HN 0.566 nan 8.310 nan 0.000 0.539 5 L N 1.268 122.421 121.223 -0.117 0.000 2.928 5 L HA 0.269 4.611 4.340 0.004 0.000 0.246 5 L C 0.400 177.158 176.870 -0.186 0.000 1.239 5 L CA -0.027 54.733 54.840 -0.133 0.000 1.035 5 L CB -0.166 41.786 42.059 -0.179 0.000 1.360 5 L HN 0.744 nan 8.230 nan 0.000 0.529 6 W N 0.664 121.987 121.300 0.039 0.000 2.584 6 W HA 0.030 4.694 4.660 0.007 0.000 0.264 6 W C 1.044 177.578 176.519 0.024 0.000 1.264 6 W CA 0.121 57.481 57.345 0.025 0.000 1.306 6 W CB 0.259 29.732 29.460 0.021 0.000 1.110 6 W HN -0.003 nan 8.180 nan 0.000 0.606 7 K N 0.035 120.566 120.400 0.218 0.000 2.306 7 K HA 0.428 4.750 4.320 0.004 0.000 0.236 7 K C -0.095 176.554 176.600 0.083 0.000 1.013 7 K CA -1.133 55.233 56.287 0.133 0.000 0.857 7 K CB 1.279 33.854 32.500 0.126 0.000 1.214 7 K HN -0.348 nan 8.250 nan 0.000 0.449 8 R N 2.248 122.779 120.500 0.051 0.000 2.502 8 R HA 0.027 4.369 4.340 0.004 0.000 0.292 8 R C -1.958 174.363 176.300 0.035 0.000 0.998 8 R CA -1.079 55.033 56.100 0.020 0.000 1.056 8 R CB -0.167 30.133 30.300 0.001 0.000 0.939 8 R HN 0.319 nan 8.270 nan 0.000 0.411 9 P HA 0.021 nan 4.420 nan 0.000 0.244 9 P C -0.701 176.551 177.300 -0.081 0.000 1.723 9 P CA 0.179 63.250 63.100 -0.048 0.000 1.110 9 P CB 0.121 31.696 31.700 -0.208 0.000 1.972 10 V N 3.404 123.316 119.914 -0.003 0.000 2.483 10 V HA 0.437 4.559 4.120 0.004 0.000 0.295 10 V C 0.778 176.875 176.094 0.006 0.000 1.035 10 V CA -0.687 61.589 62.300 -0.041 0.000 0.896 10 V CB 1.995 33.794 31.823 -0.040 0.000 0.986 10 V HN 0.292 nan 8.190 nan 0.000 0.447 11 V N 1.247 121.128 119.914 -0.054 0.000 3.141 11 V HA 0.694 4.816 4.120 0.004 0.000 0.312 11 V C -0.176 175.845 176.094 -0.123 0.000 1.157 11 V CA -0.737 61.552 62.300 -0.019 0.000 1.041 11 V CB 2.033 33.891 31.823 0.059 0.000 1.071 11 V HN 0.702 nan 8.190 nan 0.000 0.441 12 T N 2.447 116.931 114.554 -0.117 0.000 2.729 12 T HA 0.720 5.072 4.350 0.004 0.000 0.296 12 T C 0.222 174.708 174.700 -0.358 0.000 0.928 12 T CA 0.476 62.429 62.100 -0.246 0.000 1.045 12 T CB 0.746 69.487 68.868 -0.211 0.000 0.902 12 T HN 1.302 nan 8.240 nan 0.000 0.500 13 A N 3.239 125.796 122.820 -0.439 0.000 2.269 13 A HA 0.803 5.125 4.320 0.004 0.000 0.327 13 A C -1.339 175.858 177.584 -0.645 0.000 1.112 13 A CA -0.754 51.062 52.037 -0.369 0.000 0.865 13 A CB 0.750 19.604 19.000 -0.243 0.000 1.227 13 A HN 0.794 nan 8.150 nan 0.000 0.498 14 Y N 0.420 120.758 120.300 0.064 0.000 2.349 14 Y HA 0.350 4.902 4.550 0.004 0.000 0.324 14 Y C -0.181 175.762 175.900 0.072 0.000 1.005 14 Y CA -0.676 57.454 58.100 0.049 0.000 1.240 14 Y CB 1.372 39.856 38.460 0.041 0.000 1.117 14 Y HN 0.366 nan 8.280 nan 0.000 0.463 15 I N 3.338 123.990 120.570 0.137 0.000 2.241 15 I HA 0.165 4.337 4.170 0.004 0.000 0.294 15 I C 0.500 176.671 176.117 0.091 0.000 1.145 15 I CA -0.135 61.232 61.300 0.112 0.000 1.261 15 I CB -0.027 38.015 38.000 0.071 0.000 1.475 15 I HN 0.687 nan 8.210 nan 0.000 0.533 16 E N 2.771 123.033 120.200 0.104 0.000 2.408 16 E HA 0.349 4.701 4.350 0.004 0.000 0.259 16 E C 1.175 177.828 176.600 0.087 0.000 1.110 16 E CA 0.909 57.385 56.400 0.127 0.000 0.929 16 E CB 0.956 30.721 29.700 0.108 0.000 0.971 16 E HN 0.759 nan 8.360 nan 0.000 0.438 17 G N 1.868 110.723 108.800 0.091 0.000 4.165 17 G HA2 -0.319 3.644 3.960 0.004 0.000 0.211 17 G HA3 -0.319 3.644 3.960 0.004 0.000 0.211 17 G C -0.226 174.754 174.900 0.133 0.000 1.469 17 G CA 0.019 45.164 45.100 0.075 0.000 0.964 17 G HN 0.535 nan 8.290 nan 0.000 0.613 18 Q N 2.948 122.822 119.800 0.124 0.000 2.322 18 Q HA 0.480 4.822 4.340 0.004 0.000 0.256 18 Q C -2.493 173.568 176.000 0.102 0.000 0.960 18 Q CA -1.620 54.240 55.803 0.095 0.000 0.934 18 Q CB 1.952 30.711 28.738 0.034 0.000 1.200 18 Q HN 0.384 nan 8.270 nan 0.000 0.435 19 P HA 0.025 nan 4.420 nan 0.000 0.280 19 P C -0.820 176.372 177.300 -0.180 0.000 1.300 19 P CA -0.155 62.837 63.100 -0.180 0.000 0.785 19 P CB 0.674 32.338 31.700 -0.060 0.000 0.874 20 V N 1.139 120.909 119.914 -0.241 0.000 2.715 20 V HA 0.561 4.683 4.120 0.004 0.000 0.310 20 V C 0.014 175.949 176.094 -0.264 0.000 1.054 20 V CA -0.970 61.210 62.300 -0.201 0.000 0.928 20 V CB 2.252 33.974 31.823 -0.168 0.000 1.007 20 V HN 0.270 nan 8.190 nan 0.000 0.437 21 E N 2.539 122.611 120.200 -0.212 0.000 2.249 21 E HA 0.562 4.914 4.350 0.004 0.000 0.280 21 E C -0.485 175.957 176.600 -0.263 0.000 1.016 21 E CA -0.336 55.936 56.400 -0.214 0.000 0.830 21 E CB 2.079 31.696 29.700 -0.138 0.000 1.081 21 E HN 0.959 nan 8.360 nan 0.000 0.395 22 V N 0.160 119.879 119.914 -0.326 0.000 2.709 22 V HA 0.431 4.553 4.120 0.004 0.000 0.308 22 V C -0.564 175.366 176.094 -0.273 0.000 1.062 22 V CA -1.305 60.745 62.300 -0.417 0.000 0.901 22 V CB 1.702 32.969 31.823 -0.927 0.000 1.003 22 V HN 0.470 nan 8.190 nan 0.000 0.425 23 L N 4.791 125.897 121.223 -0.195 0.000 2.319 23 L HA 0.526 4.868 4.340 0.004 0.000 0.280 23 L C -0.461 176.350 176.870 -0.098 0.000 1.099 23 L CA -0.085 54.680 54.840 -0.125 0.000 0.828 23 L CB 0.756 42.765 42.059 -0.083 0.000 1.150 23 L HN 0.685 nan 8.230 nan 0.000 0.442 24 L N 5.568 126.720 121.223 -0.118 0.000 2.283 24 L HA 0.340 4.682 4.340 0.004 0.000 0.287 24 L C -0.214 176.608 176.870 -0.080 0.000 1.073 24 L CA 0.248 55.033 54.840 -0.093 0.000 0.822 24 L CB 0.326 42.248 42.059 -0.228 0.000 1.186 24 L HN 0.539 nan 8.230 nan 0.000 0.436 25 D N 1.359 121.742 120.400 -0.028 0.000 2.420 25 D HA 0.136 4.778 4.640 0.004 0.000 0.255 25 D C 1.162 177.448 176.300 -0.024 0.000 1.185 25 D CA -0.119 53.864 54.000 -0.028 0.000 0.904 25 D CB 1.227 42.021 40.800 -0.011 0.000 1.102 25 D HN 0.616 nan 8.370 nan 0.000 0.534 26 T N -0.301 114.231 114.554 -0.037 0.000 3.007 26 T HA 0.000 4.353 4.350 0.004 0.000 0.270 26 T C 1.653 176.339 174.700 -0.024 0.000 1.107 26 T CA 0.792 62.873 62.100 -0.031 0.000 1.118 26 T CB 0.104 68.950 68.868 -0.037 0.000 0.889 26 T HN 0.297 nan 8.240 nan 0.000 0.506 27 G N 0.587 109.372 108.800 -0.024 0.000 2.939 27 G HA2 0.504 4.467 3.960 0.004 0.000 0.210 27 G HA3 0.504 4.467 3.960 0.004 0.000 0.210 27 G C 0.492 175.384 174.900 -0.013 0.000 1.160 27 G CA 0.027 45.115 45.100 -0.020 0.000 0.770 27 G HN 0.801 nan 8.290 nan 0.000 0.543 28 A N 0.615 123.431 122.820 -0.008 0.000 2.289 28 A HA 0.492 4.815 4.320 0.004 0.000 0.298 28 A C 0.855 178.441 177.584 0.002 0.000 1.208 28 A CA -0.423 51.615 52.037 0.001 0.000 0.845 28 A CB 0.702 19.709 19.000 0.011 0.000 1.125 28 A HN 0.081 nan 8.150 nan 0.000 0.517 29 D N 1.138 121.541 120.400 0.005 0.000 2.097 29 D HA -0.080 4.562 4.640 0.004 0.000 0.195 29 D C 0.133 176.435 176.300 0.003 0.000 0.989 29 D CA 1.550 55.552 54.000 0.003 0.000 0.827 29 D CB 0.215 41.020 40.800 0.008 0.000 0.966 29 D HN 0.639 nan 8.370 nan 0.000 0.456 30 D N -0.564 119.843 120.400 0.012 0.000 2.621 30 D HA 0.380 5.022 4.640 0.004 0.000 0.255 30 D C -0.504 175.814 176.300 0.030 0.000 1.122 30 D CA -0.427 53.583 54.000 0.015 0.000 1.096 30 D CB 1.575 42.390 40.800 0.024 0.000 1.282 30 D HN -0.232 nan 8.370 nan 0.000 0.619 31 S N -0.123 115.601 115.700 0.040 0.000 2.502 31 S HA 0.613 5.086 4.470 0.004 0.000 0.304 31 S C -0.229 174.428 174.600 0.095 0.000 1.097 31 S CA -0.680 57.573 58.200 0.089 0.000 1.045 31 S CB 1.018 64.266 63.200 0.080 0.000 1.019 31 S HN 0.223 nan 8.310 nan 0.000 0.481 32 I N 2.510 123.140 120.570 0.099 0.000 2.478 32 I HA 0.465 4.637 4.170 0.004 0.000 0.287 32 I C -1.051 175.101 176.117 0.058 0.000 1.042 32 I CA -0.910 60.432 61.300 0.070 0.000 1.067 32 I CB 1.747 39.773 38.000 0.043 0.000 1.233 32 I HN 0.226 nan 8.210 nan 0.000 0.431 33 V N 4.952 124.896 119.914 0.050 0.000 2.495 33 V HA 0.679 4.801 4.120 0.004 0.000 0.298 33 V C 0.592 176.679 176.094 -0.011 0.000 1.031 33 V CA -0.362 61.945 62.300 0.012 0.000 0.871 33 V CB 1.750 33.588 31.823 0.024 0.000 0.988 33 V HN 0.912 nan 8.190 nan 0.000 0.432 34 A N 3.323 126.127 122.820 -0.027 0.000 2.301 34 A HA 0.698 5.020 4.320 0.004 0.000 0.287 34 A C 1.434 178.995 177.584 -0.037 0.000 1.274 34 A CA 0.143 52.162 52.037 -0.029 0.000 0.865 34 A CB -0.394 18.588 19.000 -0.029 0.000 1.324 34 A HN 2.150 nan 8.150 nan 0.000 0.508 35 G N -1.510 107.270 108.800 -0.034 0.000 2.361 35 G HA2 -0.202 3.760 3.960 0.004 0.000 0.294 35 G HA3 -0.202 3.760 3.960 0.004 0.000 0.294 35 G C -0.115 174.760 174.900 -0.041 0.000 1.004 35 G CA 1.114 46.194 45.100 -0.034 0.000 0.870 35 G HN 1.024 nan 8.290 nan 0.000 0.510 36 I N -1.069 119.469 120.570 -0.052 0.000 2.722 36 I HA 0.552 4.724 4.170 0.004 0.000 0.295 36 I C -0.972 175.088 176.117 -0.096 0.000 1.161 36 I CA -1.205 60.052 61.300 -0.072 0.000 1.032 36 I CB 2.112 40.059 38.000 -0.088 0.000 1.244 36 I HN 0.121 nan 8.210 nan 0.000 0.421 37 E N 6.661 126.808 120.200 -0.089 0.000 2.176 37 E HA 0.395 4.747 4.350 0.004 0.000 0.267 37 E C -1.155 175.363 176.600 -0.137 0.000 0.893 37 E CA -0.364 55.985 56.400 -0.085 0.000 0.761 37 E CB 1.745 31.439 29.700 -0.011 0.000 1.133 37 E HN 0.643 nan 8.360 nan 0.000 0.409 38 L N 2.770 123.835 121.223 -0.263 0.000 2.766 38 L HA 0.570 4.912 4.340 0.004 0.000 0.241 38 L C 0.466 177.262 176.870 -0.123 0.000 1.080 38 L CA 0.845 55.442 54.840 -0.406 0.000 0.909 38 L CB 0.624 42.047 42.059 -1.061 0.000 1.277 38 L HN 0.763 nan 8.230 nan 0.000 0.510 39 G N -1.199 107.707 108.800 0.177 0.000 2.321 39 G HA2 -0.058 3.904 3.960 0.004 0.000 0.298 39 G HA3 -0.058 3.904 3.960 0.004 0.000 0.298 39 G C -0.226 174.904 174.900 0.383 0.000 1.385 39 G CA -0.348 44.936 45.100 0.307 0.000 0.856 39 G HN -0.175 nan 8.290 nan 0.000 0.584 40 N N -0.284 118.533 118.700 0.193 0.000 2.006 40 N HA -0.093 4.649 4.740 0.004 0.000 0.196 40 N C 0.383 175.880 175.510 -0.023 0.000 1.057 40 N CA 1.375 54.472 53.050 0.078 0.000 0.853 40 N CB -0.112 38.394 38.487 0.032 0.000 1.051 40 N HN 0.535 nan 8.380 nan 0.000 0.423 41 N N -0.008 118.655 118.700 -0.062 0.000 2.476 41 N HA 0.193 4.935 4.740 0.004 0.000 0.257 41 N C -1.171 174.145 175.510 -0.322 0.000 0.970 41 N CA -0.496 52.417 53.050 -0.229 0.000 0.938 41 N CB 0.976 39.379 38.487 -0.139 0.000 1.144 41 N HN 0.246 nan 8.380 nan 0.000 0.500 42 Y N -0.883 119.180 120.300 -0.394 0.000 2.549 42 Y HA 0.768 5.318 4.550 -0.001 0.000 0.339 42 Y C -0.124 175.613 175.900 -0.271 0.000 1.053 42 Y CA -1.474 56.294 58.100 -0.553 0.000 1.105 42 Y CB 0.976 38.863 38.460 -0.955 0.000 1.258 42 Y HN 0.151 nan 8.280 nan 0.000 0.478 43 S N 3.937 119.656 115.700 0.031 0.000 2.541 43 S HA 0.452 4.924 4.470 0.004 0.000 0.283 43 S C -2.618 172.079 174.600 0.162 0.000 1.196 43 S CA -1.585 56.652 58.200 0.062 0.000 1.062 43 S CB 0.701 63.904 63.200 0.006 0.000 1.009 43 S HN 0.548 nan 8.310 nan 0.000 0.502 44 P HA 0.041 nan 4.420 nan 0.000 0.263 44 P C -0.721 176.602 177.300 0.038 0.000 1.175 44 P CA 0.159 63.309 63.100 0.083 0.000 0.761 44 P CB 0.342 32.081 31.700 0.065 0.000 0.794 45 K N 2.748 123.161 120.400 0.022 0.000 2.546 45 K HA 0.563 4.885 4.320 0.004 0.000 0.264 45 K C -0.751 175.861 176.600 0.020 0.000 0.937 45 K CA -0.794 55.504 56.287 0.019 0.000 0.833 45 K CB 2.186 34.700 32.500 0.024 0.000 1.378 45 K HN 0.434 nan 8.250 nan 0.000 0.432 46 I N 2.086 122.669 120.570 0.023 0.000 2.499 46 I HA 0.365 4.537 4.170 0.004 0.000 0.288 46 I C -0.712 175.455 176.117 0.083 0.000 1.048 46 I CA -1.122 60.202 61.300 0.038 0.000 1.062 46 I CB 2.238 40.227 38.000 -0.019 0.000 1.238 46 I HN 0.059 nan 8.210 nan 0.000 0.426 47 V N 4.502 124.498 119.914 0.137 0.000 2.540 47 V HA 0.608 4.730 4.120 0.004 0.000 0.302 47 V C 0.332 176.564 176.094 0.230 0.000 1.035 47 V CA -0.552 61.834 62.300 0.143 0.000 0.873 47 V CB 1.951 33.823 31.823 0.081 0.000 0.992 47 V HN 0.872 nan 8.190 nan 0.000 0.428 48 G N 2.444 111.376 108.800 0.221 0.000 2.335 48 G HA2 0.645 4.607 3.960 0.004 0.000 0.314 48 G HA3 0.645 4.607 3.960 0.004 0.000 0.314 48 G C 0.050 174.920 174.900 -0.049 0.000 1.129 48 G CA 0.167 45.327 45.100 0.100 0.000 0.912 48 G HN 1.032 nan 8.290 nan 0.000 0.443 49 G N 1.003 109.713 108.800 -0.150 0.000 3.107 49 G HA2 0.532 4.494 3.960 0.004 0.000 0.232 49 G HA3 0.532 4.494 3.960 0.004 0.000 0.232 49 G C -0.284 174.517 174.900 -0.164 0.000 1.339 49 G CA -0.945 44.085 45.100 -0.116 0.000 1.033 49 G HN 0.515 nan 8.290 nan 0.000 0.567 50 I N 1.368 121.868 120.570 -0.116 0.000 2.588 50 I HA 0.291 4.463 4.170 0.004 0.000 0.283 50 I C 1.517 177.555 176.117 -0.132 0.000 1.119 50 I CA 1.229 62.460 61.300 -0.114 0.000 1.419 50 I CB 0.119 38.075 38.000 -0.074 0.000 1.394 50 I HN 1.072 nan 8.210 nan 0.000 0.562 51 G N 4.301 113.015 108.800 -0.143 0.000 2.246 51 G HA2 0.050 4.012 3.960 0.004 0.000 0.273 51 G HA3 0.050 4.012 3.960 0.004 0.000 0.273 51 G C 0.534 175.326 174.900 -0.180 0.000 1.055 51 G CA 0.613 45.633 45.100 -0.132 0.000 0.851 51 G HN 1.548 nan 8.290 nan 0.000 0.500 52 G N -1.896 106.703 108.800 -0.334 0.000 2.250 52 G HA2 0.471 4.433 3.960 0.004 0.000 0.252 52 G HA3 0.471 4.433 3.960 0.004 0.000 0.252 52 G C -0.757 173.692 174.900 -0.751 0.000 1.325 52 G CA -0.231 44.599 45.100 -0.449 0.000 1.091 52 G HN 1.104 nan 8.290 nan 0.000 0.476 53 F N -0.168 119.780 119.950 -0.003 0.000 2.613 53 F HA 0.863 5.386 4.527 -0.007 0.000 0.314 53 F C 0.230 176.028 175.800 -0.003 0.000 1.075 53 F CA -0.802 57.196 58.000 -0.003 0.000 0.945 53 F CB 2.369 41.368 39.000 -0.002 0.000 1.310 53 F HN 0.589 nan 8.300 nan 0.000 0.467 54 I N 1.345 122.031 120.570 0.193 0.000 2.686 54 I HA 0.472 4.645 4.170 0.004 0.000 0.295 54 I C -1.607 174.562 176.117 0.087 0.000 1.114 54 I CA -0.628 60.733 61.300 0.101 0.000 1.038 54 I CB 1.988 40.019 38.000 0.051 0.000 1.238 54 I HN 0.595 nan 8.210 nan 0.000 0.420 55 N N 4.704 123.436 118.700 0.053 0.000 2.420 55 N HA 0.378 5.120 4.740 0.004 0.000 0.249 55 N C -0.639 174.876 175.510 0.008 0.000 1.033 55 N CA -0.213 52.854 53.050 0.029 0.000 0.944 55 N CB 1.298 39.795 38.487 0.017 0.000 1.113 55 N HN 0.650 nan 8.380 nan 0.000 0.502 56 T N -0.674 113.884 114.554 0.006 0.000 2.919 56 T HA 0.562 4.914 4.350 0.004 0.000 0.282 56 T C -0.400 174.272 174.700 -0.046 0.000 1.020 56 T CA -0.864 61.231 62.100 -0.009 0.000 0.994 56 T CB 1.493 70.374 68.868 0.022 0.000 1.180 56 T HN 0.144 nan 8.240 nan 0.000 0.566 57 K N 0.492 120.850 120.400 -0.070 0.000 2.397 57 K HA 0.430 4.753 4.320 0.004 0.000 0.253 57 K C -0.977 175.613 176.600 -0.017 0.000 0.932 57 K CA -0.577 55.598 56.287 -0.187 0.000 0.795 57 K CB 2.206 34.323 32.500 -0.638 0.000 1.159 57 K HN 0.726 nan 8.250 nan 0.000 0.424 58 E N 3.153 123.326 120.200 -0.044 0.000 2.092 58 E HA 0.199 4.551 4.350 0.004 0.000 0.271 58 E C -1.399 175.153 176.600 -0.079 0.000 0.919 58 E CA -0.642 55.769 56.400 0.019 0.000 0.760 58 E CB 0.636 30.350 29.700 0.024 0.000 1.106 58 E HN 0.413 nan 8.360 nan 0.000 0.408 59 Y N 3.364 123.716 120.300 0.086 0.000 2.334 59 Y HA 0.320 4.865 4.550 -0.009 0.000 0.336 59 Y C 0.167 176.095 175.900 0.047 0.000 0.960 59 Y CA -0.791 57.359 58.100 0.083 0.000 1.164 59 Y CB 1.300 39.808 38.460 0.081 0.000 1.155 59 Y HN 0.243 nan 8.280 nan 0.000 0.478 60 K N 1.460 121.943 120.400 0.139 0.000 2.095 60 K HA 0.286 4.608 4.320 0.004 0.000 0.252 60 K C -0.168 176.481 176.600 0.081 0.000 0.977 60 K CA -1.091 55.245 56.287 0.083 0.000 0.900 60 K CB 0.907 33.431 32.500 0.040 0.000 1.060 60 K HN 0.699 nan 8.250 nan 0.000 0.449 61 N N 0.227 118.957 118.700 0.050 0.000 2.663 61 N HA -0.163 4.579 4.740 0.004 0.000 0.263 61 N C -1.727 173.813 175.510 0.050 0.000 1.109 61 N CA 0.190 53.264 53.050 0.038 0.000 0.701 61 N CB -0.765 37.742 38.487 0.034 0.000 0.879 61 N HN 0.308 nan 8.380 nan 0.000 0.550 62 V N 0.887 120.827 119.914 0.043 0.000 2.715 62 V HA 0.337 4.459 4.120 0.004 0.000 0.310 62 V C 0.719 176.833 176.094 0.033 0.000 1.054 62 V CA -0.882 61.445 62.300 0.046 0.000 0.928 62 V CB 1.835 33.690 31.823 0.053 0.000 1.007 62 V HN 0.371 nan 8.190 nan 0.000 0.437 63 E N 3.128 123.352 120.200 0.040 0.000 2.159 63 E HA 0.329 4.681 4.350 0.004 0.000 0.272 63 E C -1.178 175.462 176.600 0.066 0.000 1.138 63 E CA 0.018 56.445 56.400 0.046 0.000 0.915 63 E CB 0.328 30.056 29.700 0.046 0.000 1.028 63 E HN 0.506 nan 8.360 nan 0.000 0.423 64 I N 4.470 125.078 120.570 0.063 0.000 2.439 64 I HA 0.147 4.319 4.170 0.004 0.000 0.285 64 I C -0.275 175.913 176.117 0.119 0.000 1.021 64 I CA -0.443 60.919 61.300 0.103 0.000 1.091 64 I CB 1.691 39.720 38.000 0.050 0.000 1.242 64 I HN 0.407 nan 8.210 nan 0.000 0.439 65 E N 7.120 127.430 120.200 0.184 0.000 2.092 65 E HA 0.495 4.847 4.350 0.004 0.000 0.271 65 E C -1.767 174.995 176.600 0.269 0.000 0.919 65 E CA -0.272 56.245 56.400 0.196 0.000 0.760 65 E CB 2.068 31.877 29.700 0.180 0.000 1.106 65 E HN 0.401 nan 8.360 nan 0.000 0.408 66 V N 5.718 125.762 119.914 0.216 0.000 2.971 66 V HA 0.245 4.368 4.120 0.004 0.000 0.309 66 V C -0.614 175.585 176.094 0.176 0.000 1.130 66 V CA -0.682 61.751 62.300 0.221 0.000 0.964 66 V CB 1.670 33.673 31.823 0.301 0.000 1.029 66 V HN 0.705 nan 8.190 nan 0.000 0.427 67 L N 4.956 126.283 121.223 0.173 0.000 3.634 67 L HA -0.183 4.159 4.340 0.004 0.000 0.423 67 L C 0.931 177.873 176.870 0.121 0.000 1.253 67 L CA 1.598 56.532 54.840 0.157 0.000 0.885 67 L CB -2.745 39.417 42.059 0.172 0.000 1.789 67 L HN 1.142 nan 8.230 nan 0.000 0.904 68 N N -2.112 116.659 118.700 0.118 0.000 2.650 68 N HA -0.250 4.492 4.740 0.004 0.000 0.249 68 N C 0.281 175.834 175.510 0.072 0.000 1.155 68 N CA 1.759 54.861 53.050 0.087 0.000 0.747 68 N CB -0.125 38.401 38.487 0.066 0.000 1.132 68 N HN 0.577 nan 8.380 nan 0.000 0.564 69 K N 0.435 120.885 120.400 0.082 0.000 2.123 69 K HA 0.434 4.756 4.320 0.004 0.000 0.248 69 K C 0.128 176.768 176.600 0.067 0.000 0.969 69 K CA -0.607 55.718 56.287 0.063 0.000 0.882 69 K CB 1.486 34.019 32.500 0.056 0.000 1.080 69 K HN -0.133 nan 8.250 nan 0.000 0.441 70 K N 1.293 121.721 120.400 0.047 0.000 2.207 70 K HA 0.547 4.869 4.320 0.004 0.000 0.255 70 K C -1.029 175.587 176.600 0.027 0.000 0.941 70 K CA -0.831 55.483 56.287 0.045 0.000 0.825 70 K CB 1.878 34.399 32.500 0.034 0.000 1.119 70 K HN 0.356 nan 8.250 nan 0.000 0.430 71 V N 2.296 122.221 119.914 0.019 0.000 2.971 71 V HA 0.427 4.549 4.120 0.004 0.000 0.309 71 V C -0.723 175.367 176.094 -0.007 0.000 1.130 71 V CA -1.007 61.288 62.300 -0.007 0.000 0.964 71 V CB 2.491 34.289 31.823 -0.042 0.000 1.029 71 V HN 0.659 nan 8.190 nan 0.000 0.427 72 R N 1.623 122.117 120.500 -0.011 0.000 2.407 72 R HA 0.845 5.187 4.340 0.004 0.000 0.303 72 R C -0.508 175.777 176.300 -0.025 0.000 0.981 72 R CA 0.202 56.298 56.100 -0.006 0.000 0.905 72 R CB 1.624 31.926 30.300 0.003 0.000 1.099 72 R HN 1.034 nan 8.270 nan 0.000 0.459 73 A N 1.788 124.592 122.820 -0.028 0.000 2.556 73 A HA 0.544 4.866 4.320 0.004 0.000 0.294 73 A C -1.124 176.448 177.584 -0.019 0.000 1.091 73 A CA -0.730 51.273 52.037 -0.055 0.000 0.704 73 A CB 1.877 20.797 19.000 -0.134 0.000 1.300 73 A HN 0.608 nan 8.150 nan 0.000 0.406 74 T N 1.930 116.472 114.554 -0.020 0.000 2.743 74 T HA 0.551 4.903 4.350 0.004 0.000 0.293 74 T C -0.100 174.611 174.700 0.019 0.000 0.945 74 T CA 0.252 62.364 62.100 0.020 0.000 1.030 74 T CB -0.471 68.408 68.868 0.018 0.000 0.912 74 T HN 0.703 nan 8.240 nan 0.000 0.483 75 I N 0.617 121.230 120.570 0.072 0.000 2.498 75 I HA 0.630 4.802 4.170 0.004 0.000 0.290 75 I C -0.385 175.823 176.117 0.153 0.000 1.032 75 I CA -1.243 60.109 61.300 0.086 0.000 1.073 75 I CB 1.694 39.744 38.000 0.084 0.000 1.251 75 I HN 0.396 nan 8.210 nan 0.000 0.426 76 M N 3.643 123.319 119.600 0.127 0.000 2.291 76 M HA 0.413 4.895 4.480 0.004 0.000 0.324 76 M C -0.248 176.126 176.300 0.123 0.000 1.148 76 M CA -0.100 55.287 55.300 0.146 0.000 1.104 76 M CB 1.657 34.310 32.600 0.089 0.000 1.483 76 M HN 0.617 nan 8.290 nan 0.000 0.467 77 T N 1.516 116.150 114.554 0.133 0.000 2.833 77 T HA 0.649 5.001 4.350 0.004 0.000 0.297 77 T C -0.232 174.481 174.700 0.021 0.000 1.015 77 T CA -0.629 61.505 62.100 0.056 0.000 0.963 77 T CB 1.076 69.966 68.868 0.037 0.000 0.955 77 T HN 0.868 nan 8.240 nan 0.000 0.449 78 G N 1.142 109.947 108.800 0.008 0.000 2.766 78 G HA2 0.503 4.465 3.960 0.004 0.000 0.288 78 G HA3 0.503 4.465 3.960 0.004 0.000 0.288 78 G C -1.392 173.505 174.900 -0.005 0.000 1.408 78 G CA -0.683 44.417 45.100 -0.000 0.000 0.852 78 G HN 0.454 nan 8.290 nan 0.000 0.487 79 D N 0.384 120.781 120.400 -0.004 0.000 2.619 79 D HA 0.389 5.031 4.640 0.004 0.000 0.224 79 D C 0.280 176.576 176.300 -0.006 0.000 1.133 79 D CA 0.194 54.190 54.000 -0.007 0.000 1.017 79 D CB 0.250 41.047 40.800 -0.005 0.000 1.077 79 D HN 0.275 nan 8.370 nan 0.000 0.503 80 T N 1.281 115.830 114.554 -0.009 0.000 2.837 80 T HA 0.284 4.636 4.350 0.004 0.000 0.285 80 T C -1.179 173.510 174.700 -0.018 0.000 0.984 80 T CA -1.868 60.225 62.100 -0.011 0.000 1.049 80 T CB 1.309 70.172 68.868 -0.008 0.000 0.947 80 T HN 0.114 nan 8.240 nan 0.000 0.472 81 P HA 0.117 nan 4.420 nan 0.000 0.219 81 P C 0.269 177.552 177.300 -0.029 0.000 1.146 81 P CA 0.795 63.881 63.100 -0.023 0.000 0.808 81 P CB 0.340 32.027 31.700 -0.022 0.000 0.779 82 I N -0.877 119.674 120.570 -0.032 0.000 2.722 82 I HA 0.258 4.430 4.170 0.004 0.000 0.295 82 I C -1.117 174.972 176.117 -0.048 0.000 1.161 82 I CA -1.135 60.139 61.300 -0.044 0.000 1.032 82 I CB 2.157 40.131 38.000 -0.044 0.000 1.244 82 I HN -0.331 nan 8.210 nan 0.000 0.421 83 N N 7.261 125.918 118.700 -0.072 0.000 2.520 83 N HA 0.466 5.208 4.740 0.004 0.000 0.273 83 N C -1.026 174.427 175.510 -0.096 0.000 1.155 83 N CA 0.231 53.229 53.050 -0.086 0.000 0.967 83 N CB 1.148 39.550 38.487 -0.141 0.000 1.092 83 N HN 0.394 nan 8.380 nan 0.000 0.457 84 I N 1.947 122.499 120.570 -0.030 0.000 2.499 84 I HA 0.272 4.444 4.170 0.004 0.000 0.288 84 I C -0.904 175.337 176.117 0.207 0.000 1.048 84 I CA -0.670 60.647 61.300 0.029 0.000 1.062 84 I CB 1.410 39.433 38.000 0.039 0.000 1.238 84 I HN 0.155 nan 8.210 nan 0.000 0.426 85 F N 4.555 124.475 119.950 -0.050 0.000 2.334 85 F HA 0.523 5.059 4.527 0.015 0.000 0.367 85 F C 0.887 176.658 175.800 -0.048 0.000 1.115 85 F CA -1.034 56.938 58.000 -0.047 0.000 1.116 85 F CB 1.127 40.093 39.000 -0.057 0.000 1.230 85 F HN 0.451 nan 8.300 nan 0.000 0.484 86 G N 3.592 112.456 108.800 0.106 0.000 2.509 86 G HA2 0.204 4.166 3.960 0.004 0.000 0.269 86 G HA3 0.204 4.166 3.960 0.004 0.000 0.269 86 G C 1.114 176.009 174.900 -0.009 0.000 1.416 86 G CA -0.466 44.654 45.100 0.034 0.000 1.052 86 G HN 0.554 nan 8.290 nan 0.000 0.542 87 R N 0.161 120.652 120.500 -0.015 0.000 2.096 87 R HA -0.117 4.225 4.340 0.004 0.000 0.235 87 R C 2.570 178.846 176.300 -0.040 0.000 1.127 87 R CA 1.451 57.536 56.100 -0.025 0.000 0.968 87 R CB -0.173 30.117 30.300 -0.018 0.000 0.861 87 R HN 0.689 nan 8.270 nan 0.000 0.440 88 N N 0.844 119.517 118.700 -0.044 0.000 2.205 88 N HA -0.207 4.535 4.740 0.004 0.000 0.186 88 N C 1.503 176.957 175.510 -0.093 0.000 1.015 88 N CA 1.587 54.604 53.050 -0.056 0.000 0.862 88 N CB -0.220 38.238 38.487 -0.048 0.000 0.986 88 N HN 0.322 nan 8.380 nan 0.000 0.429 89 I N -0.002 120.483 120.570 -0.141 0.000 3.081 89 I HA 0.044 4.216 4.170 0.004 0.000 0.274 89 I C 2.180 178.213 176.117 -0.140 0.000 1.178 89 I CA 0.044 61.214 61.300 -0.216 0.000 1.460 89 I CB 0.098 37.802 38.000 -0.493 0.000 1.137 89 I HN -0.021 nan 8.210 nan 0.000 0.443 90 L N 0.688 121.858 121.223 -0.088 0.000 2.093 90 L HA -0.173 4.169 4.340 0.004 0.000 0.208 90 L C 2.797 179.646 176.870 -0.036 0.000 1.085 90 L CA 1.903 56.715 54.840 -0.047 0.000 0.755 90 L CB -0.918 41.121 42.059 -0.033 0.000 0.904 90 L HN 0.425 nan 8.230 nan 0.000 0.435 91 T N -2.290 112.241 114.554 -0.038 0.000 2.701 91 T HA -0.145 4.207 4.350 0.004 0.000 0.263 91 T C 2.040 176.724 174.700 -0.027 0.000 1.040 91 T CA 0.902 62.986 62.100 -0.027 0.000 1.147 91 T CB -0.575 68.278 68.868 -0.025 0.000 0.865 91 T HN 0.290 nan 8.240 nan 0.000 0.426 92 A N 1.878 124.674 122.820 -0.041 0.000 1.896 92 A HA -0.092 4.230 4.320 0.004 0.000 0.220 92 A C 2.351 179.921 177.584 -0.024 0.000 1.206 92 A CA 2.019 54.033 52.037 -0.038 0.000 0.647 92 A CB -1.258 17.704 19.000 -0.063 0.000 0.828 92 A HN 0.452 nan 8.150 nan 0.000 0.455 93 L N -1.237 119.971 121.223 -0.027 0.000 2.275 93 L HA 0.101 4.443 4.340 0.004 0.000 0.215 93 L C 1.793 178.670 176.870 0.011 0.000 1.119 93 L CA 1.520 56.359 54.840 -0.002 0.000 0.790 93 L CB -0.515 41.547 42.059 0.006 0.000 0.919 93 L HN 0.792 nan 8.230 nan 0.000 0.443 94 G N -0.977 107.825 108.800 0.004 0.000 2.160 94 G HA2 -0.305 3.657 3.960 0.004 0.000 0.244 94 G HA3 -0.305 3.657 3.960 0.004 0.000 0.244 94 G C 0.391 175.303 174.900 0.019 0.000 1.022 94 G CA 0.243 45.349 45.100 0.011 0.000 0.741 94 G HN 0.237 nan 8.290 nan 0.000 0.508 95 M N 0.696 120.305 119.600 0.014 0.000 2.241 95 M HA 0.513 4.995 4.480 0.004 0.000 0.335 95 M C 0.893 177.199 176.300 0.010 0.000 1.122 95 M CA 0.451 55.762 55.300 0.019 0.000 1.164 95 M CB 1.381 33.981 32.600 0.000 0.000 1.459 95 M HN 0.670 nan 8.290 nan 0.000 0.461 96 S N 1.985 117.696 115.700 0.017 0.000 2.627 96 S HA 0.731 5.204 4.470 0.004 0.000 0.283 96 S C -1.033 173.573 174.600 0.009 0.000 1.127 96 S CA -1.118 57.088 58.200 0.010 0.000 0.863 96 S CB 1.419 64.627 63.200 0.014 0.000 1.121 96 S HN 0.676 nan 8.310 nan 0.000 0.479 97 L N 2.177 123.400 121.223 0.001 0.000 2.307 97 L HA 0.546 4.888 4.340 0.004 0.000 0.282 97 L C -0.699 176.174 176.870 0.005 0.000 1.051 97 L CA -0.623 54.216 54.840 -0.001 0.000 0.804 97 L CB 1.053 43.104 42.059 -0.014 0.000 1.197 97 L HN 0.675 nan 8.230 nan 0.000 0.431 98 N N 5.094 123.800 118.700 0.011 0.000 2.314 98 N HA 0.783 5.526 4.740 0.004 0.000 0.294 98 N C -0.621 174.894 175.510 0.008 0.000 1.029 98 N CA -0.473 52.585 53.050 0.013 0.000 0.845 98 N CB 2.483 40.983 38.487 0.023 0.000 1.321 98 N HN 0.471 nan 8.380 nan 0.000 0.481 99 L N 0.000 121.227 121.223 0.006 0.000 2.949 99 L HA 0.000 4.342 4.340 0.004 0.000 0.249 99 L CA 0.000 54.844 54.840 0.006 0.000 0.813 99 L CB 0.000 42.067 42.059 0.013 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502