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 3ktw_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRDLKEENR IVIWPSYFFS PTRSKGRRLA RIPYKIKTEE LVSTLRELGL DATA SEQUENCE DPIVIENKKY PRDRKINFLI AVKKVKSKNY TLKIIHNALM GT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.201 58.200 0.001 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 3 L N 0.235 121.467 121.223 0.014 0.000 7.010 3 L HA -0.310 4.031 4.340 0.002 0.000 0.053 3 L C 1.506 178.384 176.870 0.013 0.000 1.604 3 L CA 1.685 56.535 54.840 0.017 0.000 1.640 3 L CB -0.896 41.171 42.059 0.013 0.000 2.749 3 L HN 0.588 nan 8.230 nan 0.000 1.088 4 R N 0.011 120.518 120.500 0.012 0.000 2.535 4 R HA 0.064 4.405 4.340 0.002 0.000 0.323 4 R C 1.219 177.521 176.300 0.004 0.000 0.979 4 R CA 0.539 56.645 56.100 0.011 0.000 1.120 4 R CB 0.063 30.373 30.300 0.017 0.000 1.306 4 R HN 0.727 nan 8.270 nan 0.000 0.540 5 D N 2.509 122.910 120.400 0.001 0.000 2.230 5 D HA -0.300 4.341 4.640 0.002 0.000 0.189 5 D C 1.705 178.002 176.300 -0.005 0.000 1.006 5 D CA 1.980 55.978 54.000 -0.003 0.000 0.853 5 D CB -0.665 40.132 40.800 -0.005 0.000 0.959 5 D HN 0.242 nan 8.370 nan 0.000 0.449 6 L N 1.129 122.345 121.223 -0.011 0.000 2.195 6 L HA -0.312 4.029 4.340 0.002 0.000 0.225 6 L C 2.568 179.432 176.870 -0.009 0.000 1.096 6 L CA 2.489 57.320 54.840 -0.015 0.000 0.814 6 L CB -1.564 40.481 42.059 -0.024 0.000 0.901 6 L HN 0.078 nan 8.230 nan 0.000 0.446 7 K N -0.259 120.140 120.400 -0.003 0.000 2.127 7 K HA -0.277 4.044 4.320 0.002 0.000 0.208 7 K C 2.121 178.720 176.600 -0.000 0.000 1.047 7 K CA 1.891 58.179 56.287 0.002 0.000 0.927 7 K CB -0.088 32.416 32.500 0.007 0.000 0.716 7 K HN 0.343 nan 8.250 nan 0.000 0.450 8 E N 0.641 120.840 120.200 -0.002 0.000 2.481 8 E HA -0.059 4.292 4.350 0.002 0.000 0.195 8 E C 0.125 176.721 176.600 -0.006 0.000 1.047 8 E CA 0.719 57.117 56.400 -0.003 0.000 0.867 8 E CB 0.322 30.021 29.700 -0.002 0.000 0.858 8 E HN 0.368 nan 8.360 nan 0.000 0.513 9 E N -0.247 119.948 120.200 -0.008 0.000 2.499 9 E HA 0.122 4.472 4.350 0.002 0.000 0.199 9 E C -0.085 176.508 176.600 -0.012 0.000 1.016 9 E CA -0.157 56.237 56.400 -0.011 0.000 0.933 9 E CB -0.048 29.644 29.700 -0.014 0.000 1.050 9 E HN 0.090 nan 8.360 nan 0.000 0.462 10 N N 1.952 120.646 118.700 -0.010 0.000 2.708 10 N HA -0.176 4.565 4.740 0.002 0.000 0.249 10 N C -0.975 174.528 175.510 -0.012 0.000 1.097 10 N CA 0.521 53.565 53.050 -0.010 0.000 0.710 10 N CB -0.337 38.143 38.487 -0.012 0.000 1.032 10 N HN 0.025 nan 8.380 nan 0.000 0.551 11 R N 0.658 121.149 120.500 -0.015 0.000 2.643 11 R HA 0.686 5.027 4.340 0.002 0.000 0.272 11 R C 0.552 176.838 176.300 -0.022 0.000 0.995 11 R CA -0.746 55.340 56.100 -0.022 0.000 1.032 11 R CB 0.690 30.972 30.300 -0.030 0.000 1.126 11 R HN 0.435 nan 8.270 nan 0.000 0.505 12 I N -2.333 118.216 120.570 -0.035 0.000 2.752 12 I HA 0.372 4.543 4.170 0.002 0.000 0.295 12 I C -0.564 175.496 176.117 -0.095 0.000 1.219 12 I CA -1.222 60.054 61.300 -0.039 0.000 1.030 12 I CB 2.265 40.259 38.000 -0.011 0.000 1.259 12 I HN 0.250 nan 8.210 nan 0.000 0.423 13 V N 6.666 126.502 119.914 -0.130 0.000 2.583 13 V HA 0.486 4.607 4.120 0.002 0.000 0.287 13 V C -0.277 175.564 176.094 -0.422 0.000 1.051 13 V CA -0.043 62.088 62.300 -0.281 0.000 1.010 13 V CB 1.172 32.798 31.823 -0.327 0.000 0.988 13 V HN 0.648 nan 8.190 nan 0.000 0.478 14 I N 6.990 127.240 120.570 -0.534 0.000 2.382 14 I HA 0.358 4.529 4.170 0.002 0.000 0.286 14 I C -0.987 174.664 176.117 -0.776 0.000 1.002 14 I CA -0.426 60.449 61.300 -0.707 0.000 1.135 14 I CB 1.468 39.274 38.000 -0.324 0.000 1.288 14 I HN 0.717 nan 8.210 nan 0.000 0.448 15 W N 8.387 129.086 121.300 -1.001 0.000 2.335 15 W HA 0.315 4.976 4.660 0.001 0.000 0.306 15 W C -1.627 174.654 176.519 -0.396 0.000 1.216 15 W CA -1.478 55.506 57.345 -0.603 0.000 1.237 15 W CB 0.312 29.387 29.460 -0.641 0.000 1.243 15 W HN 0.368 nan 8.180 nan 0.000 0.493 16 P HA -0.259 nan 4.420 nan 0.000 0.217 16 P C 1.464 178.804 177.300 0.065 0.000 1.148 16 P CA 2.063 65.201 63.100 0.065 0.000 0.834 16 P CB 0.174 31.955 31.700 0.134 0.000 0.783 17 S N -1.812 113.945 115.700 0.094 0.000 2.383 17 S HA -0.228 4.243 4.470 0.002 0.000 0.229 17 S C 1.548 176.204 174.600 0.093 0.000 1.030 17 S CA 1.164 59.441 58.200 0.128 0.000 1.002 17 S CB -1.432 61.856 63.200 0.147 0.000 0.829 17 S HN 0.132 nan 8.310 nan 0.000 0.467 18 Y N 0.737 120.903 120.300 -0.223 0.000 2.215 18 Y HA -0.241 4.309 4.550 0.002 0.000 0.282 18 Y C 1.786 177.364 175.900 -0.537 0.000 1.207 18 Y CA 0.996 58.853 58.100 -0.405 0.000 1.196 18 Y CB -0.788 37.304 38.460 -0.613 0.000 0.969 18 Y HN 0.295 nan 8.280 nan 0.000 0.528 19 F N -3.292 116.588 119.950 -0.117 0.000 2.479 19 F HA 0.167 4.694 4.527 0.001 0.000 0.280 19 F C 0.875 176.608 175.800 -0.112 0.000 0.982 19 F CA -0.039 57.793 58.000 -0.279 0.000 1.276 19 F CB -0.655 37.841 39.000 -0.839 0.000 1.137 19 F HN -0.294 nan 8.300 nan 0.000 0.660 20 F N 0.635 120.788 119.950 0.339 0.000 2.894 20 F HA 0.365 4.893 4.527 0.002 0.000 0.310 20 F C 0.480 176.374 175.800 0.158 0.000 1.204 20 F CA -1.020 57.112 58.000 0.220 0.000 1.290 20 F CB -0.548 38.571 39.000 0.198 0.000 1.317 20 F HN -0.241 nan 8.300 nan 0.000 0.545 21 S N 1.131 116.977 115.700 0.243 0.000 2.489 21 S HA 0.415 4.886 4.470 0.002 0.000 0.291 21 S C -1.540 173.142 174.600 0.136 0.000 1.151 21 S CA -1.466 56.833 58.200 0.166 0.000 1.082 21 S CB 1.424 64.691 63.200 0.112 0.000 1.019 21 S HN 0.014 nan 8.310 nan 0.000 0.492 22 P HA 0.031 nan 4.420 nan 0.000 0.218 22 P C 0.213 177.545 177.300 0.053 0.000 1.149 22 P CA 0.893 64.040 63.100 0.079 0.000 0.817 22 P CB 0.198 31.936 31.700 0.063 0.000 0.785 23 T N -1.879 112.700 114.554 0.041 0.000 2.893 23 T HA 0.296 4.647 4.350 0.002 0.000 0.293 23 T C 1.019 175.723 174.700 0.006 0.000 1.027 23 T CA -0.739 61.373 62.100 0.018 0.000 0.988 23 T CB 1.032 69.903 68.868 0.004 0.000 1.043 23 T HN -0.208 nan 8.240 nan 0.000 0.461 24 R N 1.432 121.927 120.500 -0.008 0.000 2.083 24 R HA -0.091 4.250 4.340 0.002 0.000 0.237 24 R C 2.641 178.913 176.300 -0.045 0.000 1.137 24 R CA 1.909 57.990 56.100 -0.031 0.000 0.951 24 R CB -0.523 29.754 30.300 -0.039 0.000 0.851 24 R HN 0.771 nan 8.270 nan 0.000 0.434 25 S N 0.938 116.613 115.700 -0.041 0.000 2.420 25 S HA -0.190 4.281 4.470 0.002 0.000 0.237 25 S C 1.888 176.451 174.600 -0.061 0.000 1.023 25 S CA 1.478 59.647 58.200 -0.053 0.000 0.991 25 S CB -0.063 63.110 63.200 -0.045 0.000 0.792 25 S HN 0.095 nan 8.310 nan 0.000 0.488 26 K N 0.804 121.180 120.400 -0.040 0.000 2.361 26 K HA 0.317 4.638 4.320 0.002 0.000 0.196 26 K C 1.368 177.961 176.600 -0.011 0.000 1.039 26 K CA 0.792 57.058 56.287 -0.035 0.000 1.001 26 K CB -0.056 32.441 32.500 -0.004 0.000 0.795 26 K HN 0.558 nan 8.250 nan 0.000 0.495 27 G N -0.546 108.246 108.800 -0.012 0.000 3.465 27 G HA2 -0.157 3.804 3.960 0.002 0.000 0.219 27 G HA3 -0.157 3.804 3.960 0.002 0.000 0.219 27 G C -0.367 174.485 174.900 -0.079 0.000 0.984 27 G CA -0.258 44.843 45.100 0.002 0.000 0.864 27 G HN 0.209 nan 8.290 nan 0.000 0.485 28 R N 1.199 121.675 120.500 -0.040 0.000 2.585 28 R HA 0.387 4.728 4.340 0.002 0.000 0.275 28 R C 1.082 177.303 176.300 -0.132 0.000 1.018 28 R CA 0.282 56.345 56.100 -0.063 0.000 1.072 28 R CB 0.230 30.536 30.300 0.010 0.000 0.953 28 R HN 0.304 nan 8.270 nan 0.000 0.419 29 R N 3.276 123.659 120.500 -0.194 0.000 2.437 29 R HA 0.200 4.541 4.340 0.002 0.000 0.257 29 R C -0.508 175.688 176.300 -0.173 0.000 0.927 29 R CA -0.077 55.902 56.100 -0.202 0.000 1.078 29 R CB 0.421 30.559 30.300 -0.269 0.000 1.161 29 R HN 0.319 nan 8.270 nan 0.000 0.529 30 L N -1.198 119.928 121.223 -0.163 0.000 2.403 30 L HA 0.570 4.911 4.340 0.002 0.000 0.253 30 L C -0.130 176.675 176.870 -0.108 0.000 1.045 30 L CA -1.344 53.371 54.840 -0.207 0.000 0.845 30 L CB 0.537 42.339 42.059 -0.428 0.000 1.447 30 L HN -0.175 nan 8.230 nan 0.000 0.411 31 A N 0.570 123.320 122.820 -0.117 0.000 2.632 31 A HA 0.107 4.428 4.320 0.002 0.000 0.229 31 A C 0.375 178.062 177.584 0.172 0.000 1.047 31 A CA 0.192 52.255 52.037 0.044 0.000 0.754 31 A CB -0.172 18.887 19.000 0.099 0.000 0.969 31 A HN 0.583 nan 8.150 nan 0.000 0.509 32 R N 0.036 120.619 120.500 0.140 0.000 2.623 32 R HA 0.116 4.457 4.340 0.002 0.000 0.271 32 R C -0.672 175.747 176.300 0.199 0.000 1.043 32 R CA -0.092 56.105 56.100 0.162 0.000 1.083 32 R CB 0.182 30.538 30.300 0.093 0.000 0.974 32 R HN 0.567 nan 8.270 nan 0.000 0.436 33 I N 6.649 127.364 120.570 0.241 0.000 2.281 33 I HA 0.136 4.307 4.170 0.002 0.000 0.293 33 I C -1.375 174.764 176.117 0.037 0.000 1.085 33 I CA -2.194 59.222 61.300 0.193 0.000 1.257 33 I CB 1.219 39.423 38.000 0.341 0.000 1.430 33 I HN 0.429 nan 8.210 nan 0.000 0.489 34 P HA -0.222 nan 4.420 nan 0.000 0.207 34 P C -0.045 177.096 177.300 -0.265 0.000 1.115 34 P CA 1.492 64.394 63.100 -0.330 0.000 0.956 34 P CB -0.208 31.081 31.700 -0.684 0.000 0.774 35 Y N -1.011 119.292 120.300 0.005 0.000 2.748 35 Y HA 0.012 4.563 4.550 0.002 0.000 0.352 35 Y C 1.246 177.115 175.900 -0.052 0.000 1.274 35 Y CA 0.073 58.159 58.100 -0.024 0.000 1.472 35 Y CB -0.531 37.908 38.460 -0.035 0.000 1.350 35 Y HN -0.145 nan 8.280 nan 0.000 0.672 36 K N 1.107 121.553 120.400 0.077 0.000 2.164 36 K HA 0.626 4.947 4.320 0.002 0.000 0.258 36 K C -1.346 175.158 176.600 -0.160 0.000 0.951 36 K CA -0.371 55.877 56.287 -0.065 0.000 0.844 36 K CB 0.829 33.299 32.500 -0.050 0.000 1.099 36 K HN 0.593 nan 8.250 nan 0.000 0.435 37 I N 2.644 122.960 120.570 -0.423 0.000 2.465 37 I HA 0.319 4.490 4.170 0.002 0.000 0.291 37 I C -0.085 175.789 176.117 -0.405 0.000 1.014 37 I CA -0.948 60.076 61.300 -0.460 0.000 1.093 37 I CB 1.943 39.586 38.000 -0.597 0.000 1.267 37 I HN 0.415 nan 8.210 nan 0.000 0.431 38 K N 3.349 123.642 120.400 -0.179 0.000 2.098 38 K HA 0.331 4.652 4.320 0.002 0.000 0.257 38 K C 0.671 177.268 176.600 -0.004 0.000 0.999 38 K CA -0.287 55.954 56.287 -0.076 0.000 0.924 38 K CB 1.381 33.851 32.500 -0.049 0.000 1.028 38 K HN 0.674 nan 8.250 nan 0.000 0.466 39 T N 2.161 116.746 114.554 0.053 0.000 2.529 39 T HA -0.193 4.158 4.350 0.002 0.000 0.261 39 T C 1.399 176.108 174.700 0.014 0.000 1.110 39 T CA 1.718 63.869 62.100 0.084 0.000 1.192 39 T CB -0.363 68.504 68.868 -0.000 0.000 0.864 39 T HN 0.649 nan 8.240 nan 0.000 0.407 40 E N 1.088 121.266 120.200 -0.036 0.000 2.086 40 E HA -0.175 4.176 4.350 0.002 0.000 0.200 40 E C 2.348 178.930 176.600 -0.029 0.000 1.012 40 E CA 1.366 57.737 56.400 -0.048 0.000 0.812 40 E CB -0.298 29.371 29.700 -0.052 0.000 0.743 40 E HN 0.552 nan 8.360 nan 0.000 0.453 41 E N -0.117 120.069 120.200 -0.024 0.000 2.065 41 E HA -0.268 4.083 4.350 0.002 0.000 0.201 41 E C 2.047 178.640 176.600 -0.011 0.000 1.016 41 E CA 1.250 57.634 56.400 -0.026 0.000 0.818 41 E CB -0.362 29.315 29.700 -0.040 0.000 0.749 41 E HN 0.155 nan 8.360 nan 0.000 0.453 42 L N 1.243 122.483 121.223 0.028 0.000 1.924 42 L HA -0.239 4.102 4.340 0.002 0.000 0.222 42 L C 2.445 179.314 176.870 -0.001 0.000 1.081 42 L CA 1.857 56.724 54.840 0.046 0.000 0.780 42 L CB -1.157 40.992 42.059 0.150 0.000 0.891 42 L HN 0.036 nan 8.230 nan 0.000 0.434 43 V N -0.351 119.564 119.914 0.001 0.000 2.258 43 V HA -0.473 3.648 4.120 0.002 0.000 0.259 43 V C 2.675 178.752 176.094 -0.029 0.000 1.076 43 V CA 2.858 65.144 62.300 -0.023 0.000 1.084 43 V CB -2.351 29.445 31.823 -0.045 0.000 0.706 43 V HN 0.815 nan 8.190 nan 0.000 0.461 44 S N 0.277 115.959 115.700 -0.030 0.000 2.390 44 S HA -0.379 4.092 4.470 0.002 0.000 0.234 44 S C 1.914 176.495 174.600 -0.031 0.000 1.063 44 S CA 3.110 61.291 58.200 -0.031 0.000 1.108 44 S CB -0.996 62.184 63.200 -0.033 0.000 0.975 44 S HN 0.792 nan 8.310 nan 0.000 0.442 45 T N 3.003 117.536 114.554 -0.035 0.000 2.746 45 T HA 0.010 4.361 4.350 0.002 0.000 0.267 45 T C 1.806 176.486 174.700 -0.034 0.000 1.039 45 T CA 1.566 63.642 62.100 -0.040 0.000 1.142 45 T CB -0.498 68.336 68.868 -0.057 0.000 0.866 45 T HN 0.380 nan 8.240 nan 0.000 0.444 46 L N 0.620 121.822 121.223 -0.035 0.000 1.970 46 L HA -0.160 4.181 4.340 0.002 0.000 0.212 46 L C 2.912 179.772 176.870 -0.017 0.000 1.071 46 L CA 1.715 56.541 54.840 -0.024 0.000 0.751 46 L CB -0.654 41.391 42.059 -0.023 0.000 0.889 46 L HN 0.172 nan 8.230 nan 0.000 0.432 47 R N 0.445 120.933 120.500 -0.021 0.000 2.119 47 R HA -0.271 4.070 4.340 0.002 0.000 0.246 47 R C 2.202 178.493 176.300 -0.016 0.000 1.146 47 R CA 2.177 58.265 56.100 -0.019 0.000 0.962 47 R CB -0.316 29.970 30.300 -0.023 0.000 0.863 47 R HN 0.402 nan 8.270 nan 0.000 0.442 48 E N 0.170 120.360 120.200 -0.018 0.000 2.209 48 E HA -0.173 4.178 4.350 0.002 0.000 0.196 48 E C 1.217 177.812 176.600 -0.008 0.000 0.993 48 E CA 0.975 57.366 56.400 -0.015 0.000 0.819 48 E CB 0.035 29.724 29.700 -0.020 0.000 0.745 48 E HN 0.428 nan 8.360 nan 0.000 0.477 49 L N -0.312 120.909 121.223 -0.003 0.000 2.685 49 L HA 0.247 4.588 4.340 0.002 0.000 0.233 49 L C 0.945 177.818 176.870 0.005 0.000 1.173 49 L CA 0.103 54.948 54.840 0.007 0.000 0.961 49 L CB 0.440 42.511 42.059 0.020 0.000 1.217 49 L HN 0.125 nan 8.230 nan 0.000 0.478 50 G N 0.990 109.788 108.800 -0.003 0.000 2.366 50 G HA2 -0.292 3.669 3.960 0.002 0.000 0.299 50 G HA3 -0.292 3.669 3.960 0.002 0.000 0.299 50 G C 0.525 175.422 174.900 -0.006 0.000 1.020 50 G CA 0.291 45.387 45.100 -0.006 0.000 1.026 50 G HN 0.410 nan 8.290 nan 0.000 0.512 51 L N -0.488 120.732 121.223 -0.005 0.000 2.607 51 L HA 0.236 4.577 4.340 0.002 0.000 0.228 51 L C 1.275 178.137 176.870 -0.013 0.000 1.123 51 L CA 0.410 55.247 54.840 -0.005 0.000 0.890 51 L CB 0.232 42.293 42.059 0.002 0.000 1.103 51 L HN 0.475 nan 8.230 nan 0.000 0.468 52 D N 0.921 121.311 120.400 -0.016 0.000 2.802 52 D HA -0.140 4.501 4.640 0.002 0.000 0.229 52 D C -2.116 174.169 176.300 -0.024 0.000 1.203 52 D CA -0.120 53.868 54.000 -0.020 0.000 0.712 52 D CB 0.062 40.851 40.800 -0.018 0.000 0.973 52 D HN 0.111 nan 8.370 nan 0.000 0.407 53 P HA 0.162 nan 4.420 nan 0.000 0.271 53 P C 0.151 177.429 177.300 -0.037 0.000 1.220 53 P CA -0.131 62.949 63.100 -0.033 0.000 0.768 53 P CB 0.634 32.315 31.700 -0.031 0.000 0.848 54 I N 1.097 121.642 120.570 -0.041 0.000 2.509 54 I HA 0.532 4.703 4.170 0.002 0.000 0.293 54 I C -0.755 175.334 176.117 -0.047 0.000 1.020 54 I CA -1.275 60.000 61.300 -0.041 0.000 1.088 54 I CB 2.206 40.184 38.000 -0.036 0.000 1.267 54 I HN -0.043 nan 8.210 nan 0.000 0.430 55 V N 6.816 126.701 119.914 -0.047 0.000 2.863 55 V HA 0.459 4.580 4.120 0.002 0.000 0.307 55 V C 0.213 176.290 176.094 -0.028 0.000 1.061 55 V CA -0.515 61.760 62.300 -0.042 0.000 1.024 55 V CB 1.895 33.673 31.823 -0.074 0.000 1.049 55 V HN 0.587 nan 8.190 nan 0.000 0.471 56 I N 3.281 123.848 120.570 -0.006 0.000 2.493 56 I HA 0.346 4.516 4.170 0.002 0.000 0.279 56 I C 0.091 176.245 176.117 0.061 0.000 1.045 56 I CA -0.546 60.753 61.300 -0.001 0.000 1.106 56 I CB 1.209 39.180 38.000 -0.048 0.000 1.216 56 I HN 0.592 nan 8.210 nan 0.000 0.459 57 E N 4.355 124.596 120.200 0.068 0.000 2.397 57 E HA 0.028 4.379 4.350 0.002 0.000 0.254 57 E C 0.410 177.071 176.600 0.101 0.000 1.231 57 E CA -0.253 56.214 56.400 0.112 0.000 0.954 57 E CB 0.547 30.289 29.700 0.070 0.000 1.024 57 E HN 0.683 nan 8.360 nan 0.000 0.481 58 N N 0.264 119.036 118.700 0.120 0.000 2.758 58 N HA -0.192 4.549 4.740 0.002 0.000 0.248 58 N C -1.275 174.308 175.510 0.121 0.000 1.076 58 N CA 0.438 53.550 53.050 0.105 0.000 0.696 58 N CB -0.485 38.047 38.487 0.074 0.000 0.979 58 N HN 0.286 nan 8.380 nan 0.000 0.550 59 K N 1.224 121.721 120.400 0.162 0.000 2.637 59 K HA 0.251 4.572 4.320 0.002 0.000 0.248 59 K C -1.164 175.655 176.600 0.366 0.000 0.971 59 K CA -0.578 55.844 56.287 0.225 0.000 0.858 59 K CB 1.486 34.073 32.500 0.145 0.000 1.170 59 K HN 0.080 nan 8.250 nan 0.000 0.443 60 K N 2.681 123.277 120.400 0.327 0.000 2.263 60 K HA 0.181 4.502 4.320 0.002 0.000 0.272 60 K C -0.640 176.031 176.600 0.118 0.000 1.033 60 K CA -0.803 55.624 56.287 0.234 0.000 0.884 60 K CB 0.745 33.315 32.500 0.116 0.000 1.107 60 K HN 0.365 nan 8.250 nan 0.000 0.460 61 Y N 4.749 124.896 120.300 -0.256 0.000 2.712 61 Y HA -0.007 4.543 4.550 0.001 0.000 0.333 61 Y C -1.765 173.888 175.900 -0.413 0.000 1.225 61 Y CA -1.573 56.036 58.100 -0.818 0.000 1.499 61 Y CB 0.726 38.779 38.460 -0.678 0.000 1.288 61 Y HN 0.526 nan 8.280 nan 0.000 0.575 62 P HA -0.002 nan 4.420 nan 0.000 0.222 62 P C 0.948 177.947 177.300 -0.502 0.000 1.153 62 P CA 1.558 64.395 63.100 -0.438 0.000 0.798 62 P CB 0.297 31.773 31.700 -0.373 0.000 0.796 63 R N -0.748 119.227 120.500 -0.874 0.000 2.240 63 R HA 0.048 4.389 4.340 0.002 0.000 0.203 63 R C 0.371 176.470 176.300 -0.335 0.000 1.011 63 R CA 0.718 56.453 56.100 -0.607 0.000 1.007 63 R CB -0.074 29.780 30.300 -0.742 0.000 0.911 63 R HN 0.171 nan 8.270 nan 0.000 0.468 64 D N -0.184 120.053 120.400 -0.271 0.000 2.319 64 D HA 0.070 4.711 4.640 0.002 0.000 0.237 64 D C -0.278 176.002 176.300 -0.034 0.000 1.353 64 D CA -0.359 53.594 54.000 -0.079 0.000 0.992 64 D CB 0.748 41.560 40.800 0.021 0.000 1.368 64 D HN -0.217 nan 8.370 nan 0.000 0.564 65 R N 1.812 122.282 120.500 -0.049 0.000 2.397 65 R HA -0.022 4.319 4.340 0.002 0.000 0.213 65 R C 1.922 178.243 176.300 0.035 0.000 1.102 65 R CA 0.544 56.640 56.100 -0.008 0.000 1.040 65 R CB -0.104 30.188 30.300 -0.013 0.000 0.844 65 R HN 0.360 nan 8.270 nan 0.000 0.478 66 K N 0.371 120.794 120.400 0.038 0.000 2.097 66 K HA -0.042 4.279 4.320 0.002 0.000 0.206 66 K C 0.192 176.838 176.600 0.077 0.000 1.049 66 K CA 0.777 57.098 56.287 0.057 0.000 0.933 66 K CB 0.202 32.736 32.500 0.057 0.000 0.717 66 K HN 0.092 nan 8.250 nan 0.000 0.442 67 I N 2.909 123.524 120.570 0.075 0.000 2.312 67 I HA -0.001 4.170 4.170 0.002 0.000 0.291 67 I C 0.506 176.665 176.117 0.070 0.000 1.031 67 I CA -0.106 61.210 61.300 0.026 0.000 1.293 67 I CB 0.507 38.471 38.000 -0.060 0.000 1.403 67 I HN 0.165 nan 8.210 nan 0.000 0.484 68 N N 5.590 124.356 118.700 0.111 0.000 2.353 68 N HA -0.035 4.706 4.740 0.002 0.000 0.185 68 N C 0.107 175.753 175.510 0.227 0.000 1.098 68 N CA 0.108 53.265 53.050 0.177 0.000 0.872 68 N CB 0.180 38.777 38.487 0.182 0.000 0.970 68 N HN 0.561 nan 8.380 nan 0.000 0.467 69 F N -0.129 119.908 119.950 0.146 0.000 2.631 69 F HA 0.821 5.348 4.527 0.001 0.000 0.350 69 F C -0.825 174.969 175.800 -0.008 0.000 1.080 69 F CA -1.580 56.456 58.000 0.060 0.000 1.026 69 F CB 1.211 40.231 39.000 0.034 0.000 1.347 69 F HN -0.139 nan 8.300 nan 0.000 0.501 70 L N 1.963 123.294 121.223 0.181 0.000 2.666 70 L HA 0.544 4.885 4.340 0.002 0.000 0.259 70 L C -2.124 174.689 176.870 -0.094 0.000 0.919 70 L CA -0.581 54.103 54.840 -0.259 0.000 0.927 70 L CB 1.926 43.582 42.059 -0.671 0.000 1.423 70 L HN 0.786 nan 8.230 nan 0.000 0.426 71 I N 4.007 124.487 120.570 -0.149 0.000 2.359 71 I HA 0.582 4.753 4.170 0.002 0.000 0.294 71 I C 0.449 176.468 176.117 -0.163 0.000 0.987 71 I CA -0.507 60.737 61.300 -0.092 0.000 1.225 71 I CB 1.899 39.882 38.000 -0.029 0.000 1.366 71 I HN 0.725 nan 8.210 nan 0.000 0.466 72 A N 6.709 129.459 122.820 -0.117 0.000 2.274 72 A HA 0.752 5.073 4.320 0.002 0.000 0.309 72 A C -0.453 177.087 177.584 -0.073 0.000 1.226 72 A CA -0.354 51.618 52.037 -0.108 0.000 0.853 72 A CB 0.760 19.708 19.000 -0.086 0.000 1.146 72 A HN 0.495 nan 8.150 nan 0.000 0.518 73 V N 2.837 122.711 119.914 -0.067 0.000 3.040 73 V HA 0.390 4.511 4.120 0.002 0.000 0.312 73 V C -0.421 175.657 176.094 -0.026 0.000 1.115 73 V CA -1.085 61.192 62.300 -0.038 0.000 0.998 73 V CB 2.440 34.248 31.823 -0.025 0.000 1.042 73 V HN 0.933 nan 8.190 nan 0.000 0.433 74 K N 1.702 122.092 120.400 -0.016 0.000 2.249 74 K HA 0.439 4.760 4.320 0.002 0.000 0.280 74 K C -0.611 175.987 176.600 -0.003 0.000 1.033 74 K CA -0.680 55.600 56.287 -0.012 0.000 0.946 74 K CB 1.066 33.558 32.500 -0.013 0.000 1.005 74 K HN 0.417 nan 8.250 nan 0.000 0.469 75 K N 1.355 121.753 120.400 -0.003 0.000 2.451 75 K HA -0.032 4.289 4.320 0.002 0.000 0.280 75 K C 1.052 177.646 176.600 -0.010 0.000 1.020 75 K CA -0.153 56.137 56.287 0.005 0.000 1.008 75 K CB 0.816 33.318 32.500 0.003 0.000 0.917 75 K HN 0.366 nan 8.250 nan 0.000 0.478 76 V N 3.529 123.439 119.914 -0.006 0.000 2.256 76 V HA -0.168 3.953 4.120 0.002 0.000 0.240 76 V C 1.867 177.881 176.094 -0.134 0.000 1.036 76 V CA 1.901 64.161 62.300 -0.066 0.000 1.008 76 V CB -0.108 31.678 31.823 -0.062 0.000 0.648 76 V HN 0.873 nan 8.190 nan 0.000 0.453 77 K N -0.726 119.587 120.400 -0.143 0.000 2.485 77 K HA 0.167 4.488 4.320 0.002 0.000 0.200 77 K C 0.236 176.825 176.600 -0.019 0.000 1.344 77 K CA 0.684 56.885 56.287 -0.142 0.000 0.948 77 K CB 0.924 33.242 32.500 -0.303 0.000 1.454 77 K HN 0.522 nan 8.250 nan 0.000 0.502 78 S N -0.411 115.322 115.700 0.056 0.000 2.541 78 S HA 0.268 4.739 4.470 0.002 0.000 0.271 78 S C 0.161 174.823 174.600 0.104 0.000 1.133 78 S CA -0.915 57.332 58.200 0.078 0.000 0.876 78 S CB 1.835 65.093 63.200 0.097 0.000 1.105 78 S HN 0.268 nan 8.310 nan 0.000 0.470 79 K N 1.695 122.143 120.400 0.079 0.000 2.097 79 K HA -0.318 4.003 4.320 0.002 0.000 0.214 79 K C 1.800 178.466 176.600 0.110 0.000 1.052 79 K CA 2.462 58.801 56.287 0.087 0.000 0.932 79 K CB -0.501 32.049 32.500 0.083 0.000 0.716 79 K HN 0.647 nan 8.250 nan 0.000 0.455 80 N N -0.233 118.528 118.700 0.101 0.000 1.997 80 N HA -0.261 4.480 4.740 0.002 0.000 0.198 80 N C 1.666 177.254 175.510 0.130 0.000 1.063 80 N CA 2.036 55.139 53.050 0.089 0.000 0.860 80 N CB -0.685 37.842 38.487 0.066 0.000 1.063 80 N HN 0.288 nan 8.380 nan 0.000 0.424 81 Y N 1.217 121.539 120.300 0.037 0.000 2.096 81 Y HA -0.316 4.235 4.550 0.002 0.000 0.278 81 Y C 2.382 178.320 175.900 0.064 0.000 1.192 81 Y CA 2.469 60.595 58.100 0.045 0.000 1.143 81 Y CB -1.057 37.424 38.460 0.035 0.000 0.963 81 Y HN 0.196 nan 8.280 nan 0.000 0.505 82 T N 1.108 115.856 114.554 0.325 0.000 2.635 82 T HA -0.262 4.089 4.350 0.002 0.000 0.267 82 T C 2.084 176.921 174.700 0.229 0.000 1.040 82 T CA 2.024 64.273 62.100 0.248 0.000 1.156 82 T CB -0.784 68.178 68.868 0.157 0.000 0.863 82 T HN 0.326 nan 8.240 nan 0.000 0.430 83 L N 0.673 122.017 121.223 0.202 0.000 1.970 83 L HA -0.170 4.171 4.340 0.002 0.000 0.212 83 L C 2.746 179.783 176.870 0.280 0.000 1.071 83 L CA 1.653 56.648 54.840 0.257 0.000 0.751 83 L CB -0.660 41.451 42.059 0.087 0.000 0.889 83 L HN 0.256 nan 8.230 nan 0.000 0.432 84 K N 0.098 120.575 120.400 0.129 0.000 2.030 84 K HA -0.264 4.057 4.320 0.002 0.000 0.222 84 K C 2.003 178.704 176.600 0.167 0.000 1.056 84 K CA 1.749 58.088 56.287 0.087 0.000 0.957 84 K CB -0.512 31.939 32.500 -0.081 0.000 0.727 84 K HN 0.174 nan 8.250 nan 0.000 0.452 85 I N 1.378 122.013 120.570 0.109 0.000 2.145 85 I HA -0.297 3.874 4.170 0.002 0.000 0.244 85 I C 2.448 178.647 176.117 0.138 0.000 1.075 85 I CA 1.641 63.017 61.300 0.126 0.000 1.332 85 I CB -1.120 37.004 38.000 0.207 0.000 1.033 85 I HN 0.236 nan 8.210 nan 0.000 0.410 86 I N -0.169 120.506 120.570 0.176 0.000 2.113 86 I HA -0.353 3.818 4.170 0.002 0.000 0.238 86 I C 2.710 178.851 176.117 0.041 0.000 1.070 86 I CA 1.782 63.125 61.300 0.072 0.000 1.332 86 I CB -0.849 37.183 38.000 0.054 0.000 1.044 86 I HN 0.294 nan 8.210 nan 0.000 0.402 87 H N 1.520 120.685 119.070 0.157 0.000 2.257 87 H HA -0.302 4.255 4.556 0.002 0.000 0.292 87 H C 2.062 177.454 175.328 0.107 0.000 1.075 87 H CA 2.714 58.876 56.048 0.190 0.000 1.212 87 H CB -0.550 29.441 29.762 0.382 0.000 1.354 87 H HN 0.244 nan 8.280 nan 0.000 0.497 88 N N -0.523 118.285 118.700 0.180 0.000 2.111 88 N HA -0.291 4.450 4.740 0.002 0.000 0.197 88 N C 1.915 177.402 175.510 -0.038 0.000 1.011 88 N CA 1.665 54.751 53.050 0.059 0.000 0.880 88 N CB -0.379 38.190 38.487 0.137 0.000 1.031 88 N HN 0.581 nan 8.380 nan 0.000 0.444 89 A N 0.345 123.155 122.820 -0.017 0.000 1.897 89 A HA -0.043 4.278 4.320 0.002 0.000 0.215 89 A C 2.183 179.721 177.584 -0.075 0.000 1.181 89 A CA 0.749 52.765 52.037 -0.035 0.000 0.620 89 A CB -0.624 18.364 19.000 -0.019 0.000 0.821 89 A HN 0.325 nan 8.150 nan 0.000 0.443 90 L N -0.870 120.289 121.223 -0.105 0.000 2.013 90 L HA -0.148 4.193 4.340 0.002 0.000 0.212 90 L C 1.441 178.259 176.870 -0.088 0.000 1.073 90 L CA 1.018 55.801 54.840 -0.094 0.000 0.753 90 L CB -0.472 41.542 42.059 -0.075 0.000 0.890 90 L HN 0.406 nan 8.230 nan 0.000 0.432 91 M N 0.865 120.400 119.600 -0.107 0.000 3.588 91 M HA 0.004 4.485 4.480 0.002 0.000 0.197 91 M C 0.625 176.888 176.300 -0.061 0.000 1.623 91 M CA 0.017 55.312 55.300 -0.007 0.000 1.718 91 M CB -0.494 32.106 32.600 -0.001 0.000 1.187 91 M HN 0.117 nan 8.290 nan 0.000 0.541 92 G N 1.572 110.287 108.800 -0.142 0.000 3.939 92 G HA2 0.311 4.272 3.960 0.002 0.000 0.268 92 G HA3 0.311 4.272 3.960 0.002 0.000 0.268 92 G C 0.352 175.141 174.900 -0.185 0.000 1.172 92 G CA -0.337 44.684 45.100 -0.131 0.000 1.614 92 G HN 0.602 nan 8.290 nan 0.000 0.639 93 T N 0.000 114.461 114.554 -0.155 0.000 3.816 93 T HA 0.000 4.351 4.350 0.002 0.000 0.228 93 T CA 0.000 62.012 62.100 -0.147 0.000 1.349 93 T CB 0.000 68.830 68.868 -0.064 0.000 0.612 93 T HN 0.000 nan 8.240 nan 0.000 0.658