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 2dlf_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLEESGGG LVQPGGSMKL ScATSGFTFS DAWMDWVRQS PEKGLEWVAE DATA SEQUENCE IANNHATYYA ESVKGRFTIS RDDSKRRVYL QLRAEDTGIY YcTGIYYHYF DATA SEQUENCE AYWGQGTLVT VS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.567 176.600 -0.056 0.000 1.382 1 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 1 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 2 V N 4.308 124.110 119.914 -0.186 0.000 2.521 2 V HA 0.235 4.363 4.120 0.014 0.000 0.286 2 V C -0.081 175.981 176.094 -0.053 0.000 1.034 2 V CA 0.469 62.671 62.300 -0.163 0.000 1.045 2 V CB 0.696 32.071 31.823 -0.746 0.000 0.974 2 V HN 0.503 nan 8.190 nan 0.000 0.480 3 K N 5.622 126.091 120.400 0.114 0.000 2.443 3 K HA 0.772 5.100 4.320 0.014 0.000 0.252 3 K C -1.615 175.097 176.600 0.188 0.000 0.933 3 K CA -0.715 55.640 56.287 0.113 0.000 0.792 3 K CB 2.310 34.853 32.500 0.070 0.000 1.185 3 K HN 0.381 nan 8.250 nan 0.000 0.425 4 L N 1.489 122.813 121.223 0.167 0.000 2.422 4 L HA 0.482 4.830 4.340 0.014 0.000 0.264 4 L C -0.859 176.085 176.870 0.124 0.000 0.984 4 L CA -0.506 54.431 54.840 0.161 0.000 0.819 4 L CB 2.252 44.416 42.059 0.175 0.000 1.330 4 L HN 0.638 nan 8.230 nan 0.000 0.410 5 E N 1.663 121.920 120.200 0.095 0.000 2.274 5 E HA 0.463 4.821 4.350 0.014 0.000 0.269 5 E C -1.414 175.248 176.600 0.104 0.000 0.891 5 E CA -0.614 55.845 56.400 0.099 0.000 0.784 5 E CB 1.580 31.327 29.700 0.078 0.000 1.225 5 E HN 0.579 nan 8.360 nan 0.000 0.412 6 E N 1.293 121.578 120.200 0.142 0.000 2.283 6 E HA 0.539 4.897 4.350 0.014 0.000 0.271 6 E C -0.968 175.726 176.600 0.157 0.000 1.031 6 E CA -0.336 56.190 56.400 0.209 0.000 0.868 6 E CB 1.835 31.716 29.700 0.302 0.000 1.094 6 E HN 0.359 nan 8.360 nan 0.000 0.401 7 S N -0.367 115.428 115.700 0.157 0.000 2.625 7 S HA 0.720 5.199 4.470 0.014 0.000 0.271 7 S C 0.373 175.003 174.600 0.051 0.000 1.161 7 S CA -0.524 57.729 58.200 0.088 0.000 0.820 7 S CB 1.812 65.054 63.200 0.070 0.000 1.137 7 S HN 0.815 nan 8.310 nan 0.000 0.470 8 G N -0.070 108.734 108.800 0.005 0.000 2.201 8 G HA2 -0.056 3.912 3.960 0.014 0.000 0.212 8 G HA3 -0.056 3.912 3.960 0.014 0.000 0.212 8 G C 0.441 175.288 174.900 -0.088 0.000 0.994 8 G CA -0.129 44.945 45.100 -0.043 0.000 0.644 8 G HN 1.203 nan 8.290 nan 0.000 0.508 9 G N -0.094 108.661 108.800 -0.074 0.000 2.636 9 G HA2 0.706 4.675 3.960 0.014 0.000 0.246 9 G HA3 0.706 4.675 3.960 0.014 0.000 0.246 9 G C 0.564 175.421 174.900 -0.072 0.000 1.216 9 G CA 0.887 45.928 45.100 -0.098 0.000 0.854 9 G HN 1.660 nan 8.290 nan 0.000 0.572 10 G N -0.985 107.769 108.800 -0.077 0.000 2.321 10 G HA2 0.481 4.450 3.960 0.014 0.000 0.296 10 G HA3 0.481 4.450 3.960 0.014 0.000 0.296 10 G C -1.647 173.223 174.900 -0.050 0.000 1.287 10 G CA -0.736 44.333 45.100 -0.052 0.000 0.846 10 G HN 1.052 nan 8.290 nan 0.000 0.508 11 L N 0.459 121.660 121.223 -0.036 0.000 2.349 11 L HA 0.817 5.165 4.340 0.014 0.000 0.275 11 L C -0.059 176.788 176.870 -0.039 0.000 1.115 11 L CA -0.456 54.366 54.840 -0.029 0.000 0.820 11 L CB 1.249 43.297 42.059 -0.018 0.000 1.135 11 L HN 0.936 nan 8.230 nan 0.000 0.445 12 V N 5.210 125.102 119.914 -0.037 0.000 3.012 12 V HA 0.387 4.516 4.120 0.014 0.000 0.307 12 V C -0.571 175.506 176.094 -0.028 0.000 1.166 12 V CA -0.654 61.621 62.300 -0.042 0.000 0.974 12 V CB 2.318 34.101 31.823 -0.067 0.000 1.040 12 V HN 0.902 nan 8.190 nan 0.000 0.428 13 Q N 5.062 124.846 119.800 -0.026 0.000 2.392 13 Q HA 0.281 4.629 4.340 0.014 0.000 0.262 13 Q C -2.344 173.647 176.000 -0.015 0.000 1.003 13 Q CA -1.290 54.503 55.803 -0.018 0.000 0.888 13 Q CB 0.719 29.446 28.738 -0.018 0.000 1.260 13 Q HN 0.529 nan 8.270 nan 0.000 0.435 14 P HA -0.095 nan 4.420 nan 0.000 0.264 14 P C 0.457 177.753 177.300 -0.006 0.000 1.183 14 P CA 1.141 64.241 63.100 -0.001 0.000 0.763 14 P CB 0.405 32.106 31.700 0.002 0.000 0.807 15 G N 1.406 110.204 108.800 -0.003 0.000 2.253 15 G HA2 -0.188 3.781 3.960 0.014 0.000 0.251 15 G HA3 -0.188 3.781 3.960 0.014 0.000 0.251 15 G C 0.697 175.587 174.900 -0.017 0.000 0.998 15 G CA 0.004 45.099 45.100 -0.008 0.000 0.621 15 G HN 0.892 nan 8.290 nan 0.000 0.524 16 G N -0.471 108.315 108.800 -0.024 0.000 2.553 16 G HA2 0.598 4.566 3.960 0.014 0.000 0.278 16 G HA3 0.598 4.566 3.960 0.014 0.000 0.278 16 G C -0.029 174.837 174.900 -0.057 0.000 1.349 16 G CA 0.816 45.892 45.100 -0.040 0.000 1.037 16 G HN 1.081 nan 8.290 nan 0.000 0.508 17 S N -1.169 114.482 115.700 -0.081 0.000 2.588 17 S HA 0.708 5.186 4.470 0.014 0.000 0.275 17 S C -0.717 173.793 174.600 -0.151 0.000 1.130 17 S CA -0.486 57.643 58.200 -0.118 0.000 0.855 17 S CB 1.812 64.951 63.200 -0.102 0.000 1.116 17 S HN 0.786 nan 8.310 nan 0.000 0.472 18 M N 2.438 121.909 119.600 -0.216 0.000 2.333 18 M HA 0.419 4.908 4.480 0.014 0.000 0.286 18 M C -2.300 173.815 176.300 -0.308 0.000 1.113 18 M CA -0.386 54.771 55.300 -0.240 0.000 0.959 18 M CB 1.585 34.028 32.600 -0.262 0.000 1.776 18 M HN 0.580 nan 8.290 nan 0.000 0.492 19 K N 5.189 125.441 120.400 -0.246 0.000 2.235 19 K HA 0.697 5.026 4.320 0.014 0.000 0.266 19 K C -1.731 174.732 176.600 -0.228 0.000 0.980 19 K CA -0.576 55.562 56.287 -0.248 0.000 0.849 19 K CB 1.159 33.557 32.500 -0.170 0.000 1.098 19 K HN 0.778 nan 8.250 nan 0.000 0.445 20 L N 2.203 123.231 121.223 -0.324 0.000 2.334 20 L HA 0.460 4.808 4.340 0.014 0.000 0.275 20 L C -0.164 176.715 176.870 0.015 0.000 1.036 20 L CA -0.836 53.846 54.840 -0.264 0.000 0.807 20 L CB 1.919 43.598 42.059 -0.634 0.000 1.231 20 L HN 0.607 nan 8.230 nan 0.000 0.438 21 S N 0.348 116.167 115.700 0.198 0.000 2.566 21 S HA 0.548 5.026 4.470 0.014 0.000 0.298 21 S C -1.202 173.594 174.600 0.326 0.000 1.083 21 S CA -0.581 57.803 58.200 0.306 0.000 0.978 21 S CB 2.122 65.478 63.200 0.260 0.000 1.073 21 S HN 0.714 nan 8.310 nan 0.000 0.491 22 c N 2.818 121.508 118.600 0.150 0.000 2.432 22 c HA 0.818 5.397 4.570 0.014 0.000 0.334 22 c C -0.109 173.941 174.090 -0.066 0.000 1.155 22 c CA -0.385 55.974 56.329 0.051 0.000 1.335 22 c CB -0.775 41.668 42.510 -0.112 0.000 1.964 22 c HN 0.987 nan 8.230 nan 0.000 0.444 23 A N 4.787 127.591 122.820 -0.027 0.000 2.301 23 A HA 0.872 5.201 4.320 0.014 0.000 0.312 23 A C 0.285 177.858 177.584 -0.019 0.000 1.182 23 A CA 0.091 52.090 52.037 -0.063 0.000 0.826 23 A CB 0.748 19.729 19.000 -0.032 0.000 1.134 23 A HN 1.375 nan 8.150 nan 0.000 0.501 24 T N -0.740 113.775 114.554 -0.066 0.000 2.906 24 T HA 0.859 5.217 4.350 0.014 0.000 0.295 24 T C -0.317 174.324 174.700 -0.098 0.000 1.075 24 T CA 0.021 62.140 62.100 0.031 0.000 1.005 24 T CB 1.556 70.555 68.868 0.219 0.000 1.136 24 T HN 1.868 nan 8.240 nan 0.000 0.498 25 S N -0.704 114.968 115.700 -0.047 0.000 2.615 25 S HA 0.735 5.213 4.470 0.014 0.000 0.269 25 S C 0.620 175.199 174.600 -0.035 0.000 1.161 25 S CA -0.154 57.966 58.200 -0.133 0.000 0.817 25 S CB 0.944 64.107 63.200 -0.061 0.000 1.131 25 S HN 2.536 nan 8.310 nan 0.000 0.467 26 G N 0.070 108.840 108.800 -0.050 0.000 2.141 26 G HA2 -0.006 3.963 3.960 0.014 0.000 0.231 26 G HA3 -0.006 3.963 3.960 0.014 0.000 0.231 26 G C -0.234 174.807 174.900 0.236 0.000 0.984 26 G CA 0.463 45.610 45.100 0.078 0.000 0.660 26 G HN 2.020 nan 8.290 nan 0.000 0.525 27 F N -2.432 117.589 119.950 0.119 0.000 2.713 27 F HA 0.707 5.242 4.527 0.014 0.000 0.311 27 F C -0.119 175.809 175.800 0.214 0.000 1.141 27 F CA -0.962 57.151 58.000 0.188 0.000 0.939 27 F CB 0.474 39.640 39.000 0.277 0.000 1.325 27 F HN 0.012 nan 8.300 nan 0.000 0.453 28 T N 2.954 117.708 114.554 0.333 0.000 2.775 28 T HA 0.081 4.439 4.350 0.014 0.000 0.281 28 T C 0.536 175.404 174.700 0.279 0.000 0.908 28 T CA 0.089 62.329 62.100 0.233 0.000 1.123 28 T CB -0.168 68.865 68.868 0.276 0.000 0.879 28 T HN 0.594 nan 8.240 nan 0.000 0.547 29 F N 3.581 123.503 119.950 -0.047 0.000 2.134 29 F HA -0.151 4.385 4.527 0.014 0.000 0.299 29 F C 2.551 178.438 175.800 0.145 0.000 1.097 29 F CA 1.819 59.833 58.000 0.023 0.000 1.264 29 F CB -0.287 38.641 39.000 -0.118 0.000 1.001 29 F HN 0.596 nan 8.300 nan 0.000 0.479 30 S N -0.917 114.915 115.700 0.220 0.000 2.442 30 S HA -0.179 4.299 4.470 0.014 0.000 0.236 30 S C 1.625 176.290 174.600 0.107 0.000 1.007 30 S CA 1.406 59.705 58.200 0.166 0.000 0.965 30 S CB -0.566 62.748 63.200 0.190 0.000 0.773 30 S HN 0.414 nan 8.310 nan 0.000 0.504 31 D N 2.236 122.715 120.400 0.131 0.000 2.213 31 D HA 0.281 4.929 4.640 0.014 0.000 0.205 31 D C 0.902 177.235 176.300 0.054 0.000 0.961 31 D CA 0.868 54.944 54.000 0.127 0.000 0.853 31 D CB -0.356 40.582 40.800 0.230 0.000 0.967 31 D HN 0.573 nan 8.370 nan 0.000 0.496 32 A N 0.979 123.801 122.820 0.003 0.000 2.454 32 A HA 0.177 4.505 4.320 0.014 0.000 0.260 32 A C -0.474 177.123 177.584 0.022 0.000 1.106 32 A CA -0.307 51.687 52.037 -0.072 0.000 0.780 32 A CB -0.032 18.927 19.000 -0.067 0.000 1.044 32 A HN 0.024 nan 8.150 nan 0.000 0.498 33 W N 2.604 123.752 121.300 -0.253 0.000 2.253 33 W HA 0.424 5.093 4.660 0.014 0.000 0.322 33 W C 0.095 176.473 176.519 -0.235 0.000 1.342 33 W CA -0.507 56.726 57.345 -0.187 0.000 1.218 33 W CB 0.108 29.491 29.460 -0.127 0.000 1.205 33 W HN 0.385 nan 8.180 nan 0.000 0.551 34 M N 2.862 122.448 119.600 -0.025 0.000 2.578 34 M HA 0.354 4.842 4.480 0.014 0.000 0.321 34 M C -0.814 175.438 176.300 -0.080 0.000 1.182 34 M CA -0.892 54.331 55.300 -0.128 0.000 0.965 34 M CB 1.812 34.319 32.600 -0.155 0.000 1.694 34 M HN 0.332 nan 8.290 nan 0.000 0.461 35 D N 0.007 120.260 120.400 -0.245 0.000 2.661 35 D HA 0.573 5.221 4.640 0.014 0.000 0.228 35 D C -1.656 174.371 176.300 -0.455 0.000 1.183 35 D CA -0.110 53.771 54.000 -0.198 0.000 0.844 35 D CB 1.559 42.188 40.800 -0.286 0.000 1.555 35 D HN 0.386 nan 8.370 nan 0.000 0.453 36 W N 0.955 122.158 121.300 -0.162 0.000 2.529 36 W HA 0.658 5.325 4.660 0.013 0.000 0.321 36 W C -0.917 175.459 176.519 -0.238 0.000 1.047 36 W CA -0.663 56.593 57.345 -0.148 0.000 1.216 36 W CB 1.488 30.942 29.460 -0.010 0.000 1.357 36 W HN 0.009 nan 8.180 nan 0.000 0.489 37 V N 4.272 124.197 119.914 0.018 0.000 2.656 37 V HA 0.604 4.733 4.120 0.014 0.000 0.307 37 V C -0.137 176.047 176.094 0.149 0.000 1.051 37 V CA -1.340 60.973 62.300 0.022 0.000 0.893 37 V CB 1.752 33.503 31.823 -0.120 0.000 0.999 37 V HN 0.579 nan 8.190 nan 0.000 0.426 38 R N 3.033 123.533 120.500 0.001 0.000 2.778 38 R HA 0.728 5.076 4.340 0.014 0.000 0.277 38 R C -0.853 175.477 176.300 0.049 0.000 0.977 38 R CA -0.896 55.088 56.100 -0.194 0.000 0.950 38 R CB 2.115 31.898 30.300 -0.862 0.000 1.165 38 R HN 0.643 nan 8.270 nan 0.000 0.474 39 Q N 2.060 121.913 119.800 0.088 0.000 2.462 39 Q HA 0.176 4.525 4.340 0.014 0.000 0.247 39 Q C -1.062 174.968 176.000 0.050 0.000 1.044 39 Q CA -0.368 55.527 55.803 0.153 0.000 0.803 39 Q CB 1.509 30.425 28.738 0.297 0.000 1.190 39 Q HN 0.701 nan 8.270 nan 0.000 0.507 40 S N 4.073 119.793 115.700 0.034 0.000 2.545 40 S HA 0.353 4.831 4.470 0.014 0.000 0.275 40 S C -1.562 173.064 174.600 0.043 0.000 1.299 40 S CA -1.380 56.837 58.200 0.028 0.000 1.048 40 S CB 0.830 64.044 63.200 0.023 0.000 0.938 40 S HN 0.609 nan 8.310 nan 0.000 0.496 41 P HA 0.028 nan 4.420 nan 0.000 0.234 41 P C 0.360 177.681 177.300 0.035 0.000 1.167 41 P CA 0.788 63.912 63.100 0.040 0.000 0.763 41 P CB 0.199 31.922 31.700 0.038 0.000 0.835 42 E N -0.379 119.842 120.200 0.035 0.000 2.256 42 E HA 0.064 4.423 4.350 0.014 0.000 0.198 42 E C 1.595 178.214 176.600 0.032 0.000 0.908 42 E CA 0.329 56.747 56.400 0.031 0.000 0.915 42 E CB 0.213 29.930 29.700 0.029 0.000 0.890 42 E HN 0.028 nan 8.360 nan 0.000 0.484 43 K N 0.191 120.613 120.400 0.036 0.000 2.380 43 K HA 0.221 4.549 4.320 0.014 0.000 0.198 43 K C 0.760 177.391 176.600 0.052 0.000 1.070 43 K CA 0.665 56.976 56.287 0.041 0.000 1.040 43 K CB 1.408 33.931 32.500 0.039 0.000 0.903 43 K HN 0.223 nan 8.250 nan 0.000 0.549 44 G N 1.775 110.608 108.800 0.055 0.000 2.553 44 G HA2 -0.297 3.671 3.960 0.014 0.000 0.242 44 G HA3 -0.297 3.671 3.960 0.014 0.000 0.242 44 G C -0.480 174.477 174.900 0.095 0.000 1.277 44 G CA -0.494 44.647 45.100 0.069 0.000 0.910 44 G HN 0.149 nan 8.290 nan 0.000 0.576 45 L N 1.564 122.860 121.223 0.122 0.000 2.410 45 L HA 0.524 4.872 4.340 0.014 0.000 0.273 45 L C 0.702 177.684 176.870 0.186 0.000 1.144 45 L CA 0.528 55.480 54.840 0.186 0.000 0.863 45 L CB 0.910 43.099 42.059 0.216 0.000 1.140 45 L HN 0.834 nan 8.230 nan 0.000 0.463 46 E N 4.236 124.552 120.200 0.193 0.000 2.307 46 E HA 0.072 4.431 4.350 0.014 0.000 0.280 46 E C -1.422 175.298 176.600 0.199 0.000 0.900 46 E CA -0.870 55.643 56.400 0.188 0.000 0.790 46 E CB 0.905 30.671 29.700 0.110 0.000 1.261 46 E HN 0.481 nan 8.360 nan 0.000 0.405 47 W N 5.627 127.002 121.300 0.126 0.000 2.257 47 W HA 0.157 4.822 4.660 0.008 0.000 0.337 47 W C -0.383 176.174 176.519 0.063 0.000 1.321 47 W CA 0.322 57.736 57.345 0.116 0.000 1.267 47 W CB 1.014 30.575 29.460 0.169 0.000 1.187 47 W HN 0.427 nan 8.180 nan 0.000 0.565 48 V N 4.374 123.686 119.914 -1.003 0.000 2.911 48 V HA 0.478 4.607 4.120 0.014 0.000 0.237 48 V C 0.641 175.953 176.094 -1.303 0.000 1.156 48 V CA 0.781 62.586 62.300 -0.826 0.000 1.180 48 V CB -0.448 31.280 31.823 -0.159 0.000 0.932 48 V HN 0.748 nan 8.190 nan 0.000 0.483 49 A N -0.134 121.972 122.820 -1.189 0.000 2.589 49 A HA 0.751 5.079 4.320 0.014 0.000 0.296 49 A C -1.221 176.395 177.584 0.053 0.000 1.062 49 A CA -0.365 51.337 52.037 -0.558 0.000 0.686 49 A CB 1.942 20.884 19.000 -0.097 0.000 1.282 49 A HN 0.218 nan 8.150 nan 0.000 0.404 50 E N 0.910 121.252 120.200 0.238 0.000 2.293 50 E HA 0.750 5.109 4.350 0.014 0.000 0.270 50 E C -1.567 175.077 176.600 0.074 0.000 0.879 50 E CA -0.502 56.089 56.400 0.318 0.000 0.756 50 E CB 1.957 31.981 29.700 0.540 0.000 1.208 50 E HN 0.722 nan 8.360 nan 0.000 0.428 51 I N 2.354 122.936 120.570 0.020 0.000 3.145 51 I HA 0.512 4.691 4.170 0.014 0.000 0.313 51 I C 0.867 176.861 176.117 -0.204 0.000 1.122 51 I CA -0.051 61.203 61.300 -0.076 0.000 0.987 51 I CB 1.759 39.746 38.000 -0.022 0.000 1.236 51 I HN 0.844 nan 8.210 nan 0.000 0.453 52 A N 3.275 126.036 122.820 -0.098 0.000 3.941 52 A HA -0.320 4.008 4.320 0.014 0.000 0.253 52 A C 1.013 178.577 177.584 -0.034 0.000 1.381 52 A CA 2.559 54.573 52.037 -0.038 0.000 1.048 52 A CB -1.592 17.422 19.000 0.025 0.000 0.841 52 A HN 0.818 nan 8.150 nan 0.000 0.453 53 N N -0.360 118.304 118.700 -0.060 0.000 2.380 53 N HA 0.097 4.845 4.740 0.014 0.000 0.255 53 N C 0.410 175.842 175.510 -0.129 0.000 1.158 53 N CA 0.581 53.582 53.050 -0.083 0.000 0.878 53 N CB -0.152 38.266 38.487 -0.115 0.000 1.138 53 N HN 0.717 nan 8.380 nan 0.000 0.509 54 N N 0.994 119.615 118.700 -0.132 0.000 2.782 54 N HA -0.225 4.523 4.740 0.014 0.000 0.251 54 N C -0.870 174.615 175.510 -0.041 0.000 1.101 54 N CA 0.432 53.419 53.050 -0.104 0.000 0.764 54 N CB -1.321 37.134 38.487 -0.052 0.000 1.122 54 N HN 0.577 nan 8.380 nan 0.000 0.561 55 H N -2.261 116.756 119.070 -0.090 0.000 2.731 55 H HA -0.197 4.366 4.556 0.013 0.000 0.305 55 H C 0.725 175.989 175.328 -0.107 0.000 1.132 55 H CA 0.311 56.302 56.048 -0.096 0.000 1.148 55 H CB -1.308 28.442 29.762 -0.020 0.000 1.379 55 H HN 0.531 nan 8.280 nan 0.000 0.398 56 A N 1.464 124.249 122.820 -0.058 0.000 2.498 56 A HA 0.371 4.700 4.320 0.014 0.000 0.239 56 A C 1.019 178.557 177.584 -0.077 0.000 1.068 56 A CA 0.551 52.549 52.037 -0.065 0.000 0.766 56 A CB 0.256 19.186 19.000 -0.116 0.000 1.003 56 A HN 0.455 nan 8.150 nan 0.000 0.497 57 T N -0.308 114.241 114.554 -0.008 0.000 2.888 57 T HA 0.605 4.963 4.350 0.014 0.000 0.284 57 T C -0.795 173.894 174.700 -0.017 0.000 1.017 57 T CA -0.461 61.607 62.100 -0.053 0.000 1.022 57 T CB 1.157 70.021 68.868 -0.006 0.000 1.013 57 T HN 0.766 nan 8.240 nan 0.000 0.465 58 Y N 1.885 121.999 120.300 -0.311 0.000 2.421 58 Y HA 0.583 5.138 4.550 0.009 0.000 0.339 58 Y C -2.116 173.694 175.900 -0.150 0.000 0.996 58 Y CA -1.450 56.617 58.100 -0.055 0.000 1.046 58 Y CB 1.564 40.087 38.460 0.104 0.000 1.226 58 Y HN 0.762 nan 8.280 nan 0.000 0.445 59 Y N 3.591 123.985 120.300 0.156 0.000 2.499 59 Y HA 0.709 5.266 4.550 0.011 0.000 0.347 59 Y C 0.174 175.961 175.900 -0.187 0.000 0.987 59 Y CA -0.961 57.048 58.100 -0.152 0.000 1.044 59 Y CB 1.922 40.338 38.460 -0.074 0.000 1.245 59 Y HN 0.779 nan 8.280 nan 0.000 0.461 60 A N 1.826 124.445 122.820 -0.334 0.000 2.498 60 A HA 0.057 4.385 4.320 0.014 0.000 0.239 60 A C 1.505 179.085 177.584 -0.007 0.000 1.068 60 A CA -0.199 51.790 52.037 -0.080 0.000 0.766 60 A CB 0.292 19.169 19.000 -0.205 0.000 1.003 60 A HN 0.913 nan 8.150 nan 0.000 0.497 61 E N 1.620 121.855 120.200 0.058 0.000 2.097 61 E HA -0.207 4.151 4.350 0.014 0.000 0.196 61 E C 2.280 178.852 176.600 -0.047 0.000 1.000 61 E CA 1.959 58.377 56.400 0.031 0.000 0.804 61 E CB -0.237 29.495 29.700 0.053 0.000 0.740 61 E HN 0.899 nan 8.360 nan 0.000 0.454 62 S N -0.223 115.432 115.700 -0.074 0.000 2.440 62 S HA -0.136 4.343 4.470 0.014 0.000 0.238 62 S C 2.015 176.462 174.600 -0.255 0.000 1.010 62 S CA 1.480 59.603 58.200 -0.128 0.000 0.972 62 S CB -0.353 62.784 63.200 -0.105 0.000 0.774 62 S HN 0.205 nan 8.310 nan 0.000 0.501 63 V N -2.679 117.025 119.914 -0.350 0.000 3.556 63 V HA 0.429 4.558 4.120 0.014 0.000 0.287 63 V C 0.494 176.307 176.094 -0.468 0.000 1.422 63 V CA -0.539 61.368 62.300 -0.655 0.000 1.038 63 V CB -0.679 30.463 31.823 -1.134 0.000 0.850 63 V HN 0.277 nan 8.190 nan 0.000 0.437 64 K N 1.435 121.677 120.400 -0.263 0.000 2.491 64 K HA 0.349 4.678 4.320 0.014 0.000 0.279 64 K C 1.357 177.818 176.600 -0.233 0.000 1.026 64 K CA 1.343 57.491 56.287 -0.232 0.000 1.070 64 K CB 0.103 32.573 32.500 -0.049 0.000 0.887 64 K HN 0.823 nan 8.250 nan 0.000 0.481 65 G N 3.837 112.464 108.800 -0.288 0.000 2.241 65 G HA2 -0.298 3.670 3.960 0.014 0.000 0.244 65 G HA3 -0.298 3.670 3.960 0.014 0.000 0.244 65 G C 0.867 175.680 174.900 -0.145 0.000 0.998 65 G CA 0.433 45.425 45.100 -0.180 0.000 0.621 65 G HN 0.718 nan 8.290 nan 0.000 0.519 66 R N -1.358 119.047 120.500 -0.159 0.000 2.257 66 R HA 0.388 4.736 4.340 0.014 0.000 0.195 66 R C 0.139 176.566 176.300 0.211 0.000 0.921 66 R CA 0.195 56.290 56.100 -0.009 0.000 1.069 66 R CB 0.408 30.691 30.300 -0.030 0.000 1.115 66 R HN 0.255 nan 8.270 nan 0.000 0.571 67 F N 0.822 120.615 119.950 -0.262 0.000 2.458 67 F HA 0.413 4.950 4.527 0.018 0.000 0.330 67 F C 0.134 175.761 175.800 -0.288 0.000 1.082 67 F CA -1.101 56.765 58.000 -0.223 0.000 0.995 67 F CB 2.053 40.971 39.000 -0.137 0.000 1.170 67 F HN -0.314 nan 8.300 nan 0.000 0.478 68 T N 4.208 118.812 114.554 0.083 0.000 2.890 68 T HA 0.435 4.793 4.350 0.014 0.000 0.295 68 T C -0.532 174.305 174.700 0.227 0.000 0.993 68 T CA -0.350 61.843 62.100 0.154 0.000 0.979 68 T CB 1.135 70.036 68.868 0.055 0.000 0.967 68 T HN 0.490 nan 8.240 nan 0.000 0.441 69 I N 3.869 124.683 120.570 0.406 0.000 2.396 69 I HA 0.643 4.821 4.170 0.014 0.000 0.292 69 I C 0.028 176.286 176.117 0.234 0.000 0.999 69 I CA 0.113 61.583 61.300 0.282 0.000 1.310 69 I CB 0.645 38.801 38.000 0.259 0.000 1.404 69 I HN 0.760 nan 8.210 nan 0.000 0.496 70 S N 7.076 122.931 115.700 0.259 0.000 2.618 70 S HA 0.758 5.237 4.470 0.014 0.000 0.277 70 S C -0.939 173.836 174.600 0.292 0.000 1.138 70 S CA -1.048 57.287 58.200 0.226 0.000 0.844 70 S CB 2.108 65.430 63.200 0.203 0.000 1.127 70 S HN 0.852 nan 8.310 nan 0.000 0.474 71 R N 0.143 120.754 120.500 0.185 0.000 2.771 71 R HA 0.677 5.025 4.340 0.014 0.000 0.274 71 R C -2.089 174.330 176.300 0.199 0.000 0.987 71 R CA -0.748 55.468 56.100 0.193 0.000 0.908 71 R CB 1.582 31.952 30.300 0.116 0.000 1.213 71 R HN 0.601 nan 8.270 nan 0.000 0.468 72 D N 1.023 121.557 120.400 0.222 0.000 2.454 72 D HA 0.148 4.797 4.640 0.014 0.000 0.247 72 D C -0.395 175.968 176.300 0.104 0.000 1.129 72 D CA -0.356 53.745 54.000 0.168 0.000 0.877 72 D CB 1.582 42.505 40.800 0.206 0.000 1.082 72 D HN 0.482 nan 8.370 nan 0.000 0.537 73 D N 1.193 121.721 120.400 0.213 0.000 2.178 73 D HA -0.110 4.538 4.640 0.014 0.000 0.201 73 D C 1.741 178.101 176.300 0.100 0.000 0.980 73 D CA 0.832 55.010 54.000 0.296 0.000 0.842 73 D CB 0.324 41.328 40.800 0.341 0.000 0.948 73 D HN 0.275 nan 8.370 nan 0.000 0.472 74 S N 0.242 115.981 115.700 0.065 0.000 2.399 74 S HA -0.109 4.370 4.470 0.014 0.000 0.231 74 S C 1.641 176.213 174.600 -0.048 0.000 1.022 74 S CA 1.026 59.238 58.200 0.019 0.000 0.983 74 S CB 0.047 63.268 63.200 0.034 0.000 0.803 74 S HN 0.320 nan 8.310 nan 0.000 0.480 75 K N 0.118 120.461 120.400 -0.095 0.000 2.367 75 K HA 0.258 4.586 4.320 0.014 0.000 0.194 75 K C -0.108 176.287 176.600 -0.341 0.000 1.027 75 K CA -0.136 56.063 56.287 -0.148 0.000 1.075 75 K CB 0.273 32.732 32.500 -0.067 0.000 0.845 75 K HN 0.079 nan 8.250 nan 0.000 0.529 76 R N 1.269 121.407 120.500 -0.604 0.000 3.333 76 R HA -0.192 4.156 4.340 0.014 0.000 0.256 76 R C -0.859 174.652 176.300 -1.314 0.000 1.010 76 R CA 0.520 55.783 56.100 -1.394 0.000 0.680 76 R CB -1.669 28.162 30.300 -0.782 0.000 1.102 76 R HN 0.186 nan 8.270 nan 0.000 0.440 77 R N -0.231 119.688 120.500 -0.969 0.000 2.686 77 R HA 0.629 4.977 4.340 0.014 0.000 0.286 77 R C -0.863 175.197 176.300 -0.401 0.000 0.969 77 R CA -0.866 54.887 56.100 -0.577 0.000 0.898 77 R CB 2.714 32.709 30.300 -0.508 0.000 1.183 77 R HN -0.007 nan 8.270 nan 0.000 0.456 78 V N 3.764 123.517 119.914 -0.270 0.000 2.715 78 V HA 0.591 4.720 4.120 0.014 0.000 0.310 78 V C -1.507 174.502 176.094 -0.142 0.000 1.054 78 V CA -0.522 61.715 62.300 -0.105 0.000 0.928 78 V CB 1.454 33.342 31.823 0.108 0.000 1.007 78 V HN 0.630 nan 8.190 nan 0.000 0.437 79 Y N 5.082 125.625 120.300 0.405 0.000 2.562 79 Y HA 0.767 5.325 4.550 0.013 0.000 0.343 79 Y C -0.483 175.500 175.900 0.139 0.000 1.025 79 Y CA -1.086 57.186 58.100 0.287 0.000 1.082 79 Y CB 1.963 40.478 38.460 0.092 0.000 1.264 79 Y HN 0.536 nan 8.280 nan 0.000 0.478 80 L N 2.484 123.590 121.223 -0.194 0.000 2.415 80 L HA 0.475 4.823 4.340 0.014 0.000 0.268 80 L C -0.958 175.638 176.870 -0.457 0.000 0.984 80 L CA -0.554 53.966 54.840 -0.533 0.000 0.853 80 L CB 1.352 42.598 42.059 -1.354 0.000 1.215 80 L HN 0.693 nan 8.230 nan 0.000 0.419 81 Q N 3.999 123.630 119.800 -0.281 0.000 2.259 81 Q HA 0.840 5.189 4.340 0.014 0.000 0.246 81 Q C -1.756 173.992 176.000 -0.420 0.000 0.920 81 Q CA 0.071 55.697 55.803 -0.295 0.000 0.895 81 Q CB 1.329 29.970 28.738 -0.162 0.000 1.220 81 Q HN 0.725 nan 8.270 nan 0.000 0.439 82 L N 2.525 123.774 121.223 0.043 0.000 2.672 82 L HA 0.550 4.898 4.340 0.014 0.000 0.256 82 L C -0.948 175.951 176.870 0.050 0.000 0.946 82 L CA -0.640 54.243 54.840 0.071 0.000 0.889 82 L CB 2.354 44.425 42.059 0.019 0.000 1.441 82 L HN 0.660 nan 8.230 nan 0.000 0.418 83 R N 0.417 120.957 120.500 0.066 0.000 2.873 83 R HA 0.678 5.026 4.340 0.014 0.000 0.264 83 R C 0.679 177.008 176.300 0.047 0.000 1.026 83 R CA -0.219 55.905 56.100 0.040 0.000 1.002 83 R CB 1.624 31.939 30.300 0.025 0.000 1.174 83 R HN 0.746 nan 8.270 nan 0.000 0.488 84 A N 1.235 124.075 122.820 0.033 0.000 1.978 84 A HA -0.202 4.127 4.320 0.014 0.000 0.220 84 A C 1.505 179.118 177.584 0.047 0.000 1.170 84 A CA 1.669 53.727 52.037 0.035 0.000 0.636 84 A CB -0.412 18.602 19.000 0.024 0.000 0.810 84 A HN 0.838 nan 8.150 nan 0.000 0.448 85 E N 0.502 120.728 120.200 0.043 0.000 2.209 85 E HA -0.152 4.206 4.350 0.014 0.000 0.196 85 E C 0.923 177.569 176.600 0.076 0.000 0.993 85 E CA 1.278 57.704 56.400 0.044 0.000 0.819 85 E CB -0.129 29.584 29.700 0.021 0.000 0.745 85 E HN 0.563 nan 8.360 nan 0.000 0.477 86 D N 0.165 120.636 120.400 0.119 0.000 2.349 86 D HA -0.016 4.633 4.640 0.014 0.000 0.224 86 D C -0.035 176.425 176.300 0.267 0.000 1.029 86 D CA 0.421 54.560 54.000 0.232 0.000 0.879 86 D CB -0.040 40.945 40.800 0.309 0.000 0.906 86 D HN 0.046 nan 8.370 nan 0.000 0.528 87 T N 0.831 115.482 114.554 0.161 0.000 2.902 87 T HA 0.441 4.799 4.350 0.014 0.000 0.301 87 T C 0.668 175.461 174.700 0.154 0.000 1.012 87 T CA 0.291 62.480 62.100 0.148 0.000 1.151 87 T CB 1.224 70.142 68.868 0.084 0.000 0.946 87 T HN 0.270 nan 8.240 nan 0.000 0.542 88 G N 2.009 110.924 108.800 0.191 0.000 2.324 88 G HA2 0.347 4.315 3.960 0.014 0.000 0.293 88 G HA3 0.347 4.315 3.960 0.014 0.000 0.293 88 G C -1.543 173.430 174.900 0.121 0.000 1.297 88 G CA -1.137 44.021 45.100 0.097 0.000 0.853 88 G HN 0.699 nan 8.290 nan 0.000 0.535 89 I N 0.820 121.387 120.570 -0.005 0.000 2.352 89 I HA 0.339 4.517 4.170 0.014 0.000 0.290 89 I C -0.747 175.225 176.117 -0.243 0.000 1.036 89 I CA -0.465 60.770 61.300 -0.108 0.000 1.336 89 I CB 0.767 38.621 38.000 -0.244 0.000 1.407 89 I HN 0.332 nan 8.210 nan 0.000 0.497 90 Y N 6.218 126.399 120.300 -0.198 0.000 2.328 90 Y HA 0.433 4.990 4.550 0.013 0.000 0.337 90 Y C -0.560 175.373 175.900 0.056 0.000 1.008 90 Y CA -0.410 57.697 58.100 0.012 0.000 1.129 90 Y CB 0.768 39.264 38.460 0.060 0.000 1.185 90 Y HN 0.343 nan 8.280 nan 0.000 0.476 91 Y N 1.881 122.433 120.300 0.420 0.000 2.393 91 Y HA 0.508 5.066 4.550 0.013 0.000 0.341 91 Y C 0.174 176.018 175.900 -0.093 0.000 0.988 91 Y CA -1.356 56.889 58.100 0.241 0.000 1.078 91 Y CB 1.196 39.840 38.460 0.306 0.000 1.203 91 Y HN 0.675 nan 8.280 nan 0.000 0.453 92 c N 0.530 118.941 118.600 -0.316 0.000 2.370 92 c HA 0.938 5.516 4.570 0.014 0.000 0.354 92 c C 0.283 174.077 174.090 -0.493 0.000 1.218 92 c CA -0.234 55.585 56.329 -0.849 0.000 2.154 92 c CB 0.790 42.574 42.510 -1.209 0.000 2.391 92 c HN 0.991 nan 8.230 nan 0.000 0.540 93 T N 0.347 114.525 114.554 -0.626 0.000 2.630 93 T HA 0.857 5.216 4.350 0.014 0.000 0.300 93 T C -0.290 174.103 174.700 -0.512 0.000 1.261 93 T CA 0.482 62.258 62.100 -0.540 0.000 1.060 93 T CB 1.138 69.372 68.868 -1.057 0.000 1.670 93 T HN 2.169 nan 8.240 nan 0.000 0.473 94 G N -0.056 108.458 108.800 -0.476 0.000 2.340 94 G HA2 0.518 4.487 3.960 0.014 0.000 0.299 94 G HA3 0.518 4.487 3.960 0.014 0.000 0.299 94 G C -1.994 172.575 174.900 -0.553 0.000 1.291 94 G CA -0.675 44.123 45.100 -0.503 0.000 0.841 94 G HN 0.799 nan 8.290 nan 0.000 0.500 95 I N 1.048 121.296 120.570 -0.537 0.000 2.339 95 I HA 0.429 4.607 4.170 0.014 0.000 0.290 95 I C -0.950 174.808 176.117 -0.599 0.000 0.994 95 I CA -0.607 60.441 61.300 -0.420 0.000 1.191 95 I CB 1.221 39.044 38.000 -0.294 0.000 1.343 95 I HN 0.366 nan 8.210 nan 0.000 0.458 96 Y N 4.656 124.895 120.300 -0.103 0.000 2.457 96 Y HA 0.277 4.836 4.550 0.015 0.000 0.333 96 Y C 0.588 176.427 175.900 -0.101 0.000 1.119 96 Y CA -0.500 57.561 58.100 -0.066 0.000 1.143 96 Y CB 0.740 39.287 38.460 0.144 0.000 1.230 96 Y HN 0.371 nan 8.280 nan 0.000 0.469 97 Y N 0.019 120.375 120.300 0.094 0.000 2.097 97 Y HA -0.248 4.311 4.550 0.015 0.000 0.282 97 Y C 2.305 178.028 175.900 -0.295 0.000 1.152 97 Y CA 1.971 59.988 58.100 -0.138 0.000 1.136 97 Y CB -0.195 38.139 38.460 -0.210 0.000 0.975 97 Y HN 0.681 nan 8.280 nan 0.000 0.498 98 H N -2.715 116.399 119.070 0.073 0.000 2.535 98 H HA 0.031 4.595 4.556 0.014 0.000 0.273 98 H C -0.166 174.757 175.328 -0.676 0.000 0.983 98 H CA 1.141 57.000 56.048 -0.314 0.000 1.238 98 H CB 0.210 29.714 29.762 -0.430 0.000 1.412 98 H HN 0.299 nan 8.280 nan 0.000 0.562 99 Y N -1.498 118.919 120.300 0.194 0.000 3.284 99 Y HA 0.183 4.741 4.550 0.013 0.000 0.262 99 Y C 0.019 175.962 175.900 0.073 0.000 2.194 99 Y CA -1.350 56.808 58.100 0.098 0.000 0.905 99 Y CB -0.270 38.219 38.460 0.048 0.000 1.600 99 Y HN -0.281 nan 8.280 nan 0.000 0.532 100 F N 1.919 121.895 119.950 0.043 0.000 2.583 100 F HA 0.162 4.697 4.527 0.012 0.000 0.330 100 F C 1.103 177.031 175.800 0.214 0.000 1.298 100 F CA -0.170 57.857 58.000 0.045 0.000 1.099 100 F CB -1.414 37.514 39.000 -0.119 0.000 1.540 100 F HN 0.484 nan 8.300 nan 0.000 0.673 101 A N 1.545 124.559 122.820 0.324 0.000 1.975 101 A HA 0.044 4.372 4.320 0.014 0.000 0.215 101 A C 0.010 177.332 177.584 -0.436 0.000 1.170 101 A CA 0.786 52.710 52.037 -0.188 0.000 0.656 101 A CB -0.150 18.542 19.000 -0.513 0.000 0.821 101 A HN 0.393 nan 8.150 nan 0.000 0.449 102 Y N -2.631 117.756 120.300 0.145 0.000 2.425 102 Y HA 0.547 5.106 4.550 0.014 0.000 0.344 102 Y C -0.929 175.157 175.900 0.311 0.000 0.969 102 Y CA -1.232 56.931 58.100 0.104 0.000 1.052 102 Y CB 1.139 39.417 38.460 -0.303 0.000 1.215 102 Y HN 0.250 nan 8.280 nan 0.000 0.451 103 W N 0.601 121.961 121.300 0.100 0.000 2.882 103 W HA 0.725 5.394 4.660 0.015 0.000 0.345 103 W C 0.368 176.945 176.519 0.096 0.000 1.125 103 W CA -1.488 55.885 57.345 0.047 0.000 1.167 103 W CB 1.303 30.709 29.460 -0.090 0.000 1.431 103 W HN 0.708 nan 8.180 nan 0.000 0.543 104 G N 0.924 109.934 108.800 0.349 0.000 2.611 104 G HA2 0.213 4.181 3.960 0.014 0.000 0.273 104 G HA3 0.213 4.181 3.960 0.014 0.000 0.273 104 G C 0.717 175.847 174.900 0.383 0.000 1.305 104 G CA -0.243 45.035 45.100 0.295 0.000 1.010 104 G HN 0.498 nan 8.290 nan 0.000 0.509 105 Q N -0.321 119.650 119.800 0.284 0.000 2.369 105 Q HA 0.194 4.542 4.340 0.014 0.000 0.206 105 Q C 0.880 177.071 176.000 0.318 0.000 0.963 105 Q CA 1.169 57.135 55.803 0.271 0.000 0.894 105 Q CB -0.552 28.284 28.738 0.164 0.000 0.965 105 Q HN 1.898 nan 8.270 nan 0.000 0.475 106 G N 0.259 109.222 108.800 0.271 0.000 2.785 106 G HA2 -0.161 3.807 3.960 0.014 0.000 0.686 106 G HA3 -0.161 3.807 3.960 0.014 0.000 0.686 106 G C -1.062 173.831 174.900 -0.012 0.000 1.155 106 G CA -0.095 44.961 45.100 -0.073 0.000 0.760 106 G HN 0.350 nan 8.290 nan 0.000 0.624 107 T N 1.216 115.769 114.554 -0.000 0.000 2.812 107 T HA 0.560 4.918 4.350 0.014 0.000 0.282 107 T C 0.035 174.752 174.700 0.028 0.000 0.990 107 T CA -0.490 61.631 62.100 0.035 0.000 0.960 107 T CB 1.058 69.968 68.868 0.070 0.000 0.948 107 T HN 1.452 nan 8.240 nan 0.000 0.438 108 L N 6.940 128.173 121.223 0.016 0.000 2.361 108 L HA 0.550 4.899 4.340 0.014 0.000 0.278 108 L C -0.765 176.120 176.870 0.025 0.000 1.113 108 L CA 0.180 55.040 54.840 0.034 0.000 0.849 108 L CB 0.558 42.630 42.059 0.022 0.000 1.155 108 L HN 0.441 nan 8.230 nan 0.000 0.452 109 V N 4.764 124.719 119.914 0.069 0.000 2.347 109 V HA 0.440 4.568 4.120 0.014 0.000 0.280 109 V C 0.086 176.206 176.094 0.043 0.000 1.021 109 V CA -0.433 61.864 62.300 -0.006 0.000 0.847 109 V CB 1.409 33.154 31.823 -0.131 0.000 0.990 109 V HN 0.852 nan 8.190 nan 0.000 0.444 110 T N 4.681 119.239 114.554 0.007 0.000 2.791 110 T HA 0.445 4.804 4.350 0.014 0.000 0.288 110 T C -0.251 174.452 174.700 0.005 0.000 0.999 110 T CA -0.352 61.759 62.100 0.019 0.000 0.952 110 T CB 1.401 70.276 68.868 0.012 0.000 0.938 110 T HN 0.308 nan 8.240 nan 0.000 0.444 111 V N 4.464 124.390 119.914 0.019 0.000 2.406 111 V HA 0.350 4.478 4.120 0.014 0.000 0.272 111 V C 0.975 177.076 176.094 0.011 0.000 1.043 111 V CA -0.697 61.609 62.300 0.011 0.000 0.915 111 V CB 0.875 32.713 31.823 0.025 0.000 0.988 111 V HN 1.077 nan 8.190 nan 0.000 0.466 112 S N 0.000 115.701 115.700 0.002 0.000 2.498 112 S HA 0.000 4.478 4.470 0.014 0.000 0.327 112 S CA 0.000 58.201 58.200 0.002 0.000 1.107 112 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517