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 2fqp_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXKRPGAIPT VQIDNERVKV TEWRFPPGGE TGWHRHSXDY VVVPXTTGPL DATA SEQUENCE LLETPEGSVT SQLTRGVSYT RPEGVEHNVI NPSDTEFVFV EIEIKA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.913 174.900 0.021 0.000 0.946 0 G CA 0.000 45.111 45.100 0.019 0.000 0.502 3 R N 4.680 125.205 120.500 0.041 0.000 2.489 3 R HA 0.202 4.542 4.340 -0.000 0.000 0.287 3 R C -1.852 174.476 176.300 0.047 0.000 1.053 3 R CA -1.373 54.755 56.100 0.047 0.000 1.036 3 R CB 0.174 30.506 30.300 0.054 0.000 0.966 3 R HN 0.457 nan 8.270 nan 0.000 0.432 4 P HA -0.011 nan 4.420 nan 0.000 0.269 4 P C -0.087 177.234 177.300 0.035 0.000 1.215 4 P CA -0.215 62.907 63.100 0.038 0.000 0.780 4 P CB 0.561 32.285 31.700 0.040 0.000 0.898 5 G N 0.948 109.757 108.800 0.014 0.000 2.403 5 G HA2 0.423 4.383 3.960 -0.000 0.000 0.259 5 G HA3 0.423 4.383 3.960 -0.000 0.000 0.259 5 G C 0.069 174.938 174.900 -0.052 0.000 1.244 5 G CA -0.241 44.856 45.100 -0.005 0.000 0.849 5 G HN 0.679 nan 8.290 nan 0.000 0.532 6 A N 1.783 124.525 122.820 -0.130 0.000 2.498 6 A HA 0.452 4.772 4.320 -0.000 0.000 0.239 6 A C 0.255 177.735 177.584 -0.173 0.000 1.068 6 A CA -0.022 51.825 52.037 -0.317 0.000 0.766 6 A CB 0.092 18.555 19.000 -0.896 0.000 1.003 6 A HN 0.659 nan 8.150 nan 0.000 0.497 7 I N 4.407 124.839 120.570 -0.230 0.000 2.328 7 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 7 I C -2.108 173.703 176.117 -0.510 0.000 1.012 7 I CA -1.892 59.242 61.300 -0.277 0.000 1.195 7 I CB 1.869 39.752 38.000 -0.195 0.000 1.350 7 I HN 0.431 nan 8.210 nan 0.000 0.464 8 P HA 0.234 nan 4.420 nan 0.000 0.293 8 P C -0.810 176.102 177.300 -0.646 0.000 1.313 8 P CA -0.406 61.963 63.100 -1.220 0.000 0.787 8 P CB 1.185 31.872 31.700 -1.687 0.000 0.910 9 T N 2.914 117.160 114.554 -0.514 0.000 2.772 9 T HA 0.256 4.606 4.350 -0.000 0.000 0.288 9 T C 0.186 174.728 174.700 -0.263 0.000 0.994 9 T CA -0.416 61.499 62.100 -0.309 0.000 0.951 9 T CB 0.732 69.470 68.868 -0.216 0.000 0.933 9 T HN 0.062 nan 8.240 nan 0.000 0.447 10 V N 5.001 124.792 119.914 -0.205 0.000 2.439 10 V HA 0.104 4.224 4.120 -0.000 0.000 0.271 10 V C 1.087 177.126 176.094 -0.092 0.000 1.040 10 V CA 0.158 62.375 62.300 -0.138 0.000 1.002 10 V CB 0.860 32.617 31.823 -0.110 0.000 1.000 10 V HN 0.918 nan 8.190 nan 0.000 0.477 11 Q N 4.234 123.994 119.800 -0.067 0.000 2.349 11 Q HA 0.396 4.736 4.340 -0.000 0.000 0.209 11 Q C -0.103 175.882 176.000 -0.025 0.000 0.920 11 Q CA 0.734 56.511 55.803 -0.043 0.000 0.901 11 Q CB 0.815 29.535 28.738 -0.030 0.000 1.021 11 Q HN 0.681 nan 8.270 nan 0.000 0.519 12 I N 0.466 121.026 120.570 -0.016 0.000 2.644 12 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 12 I C -1.568 174.548 176.117 -0.002 0.000 1.180 12 I CA -0.791 60.506 61.300 -0.004 0.000 1.040 12 I CB 2.459 40.465 38.000 0.009 0.000 1.255 12 I HN -0.182 nan 8.210 nan 0.000 0.422 13 D N 5.340 125.739 120.400 -0.002 0.000 2.375 13 D HA 0.317 4.957 4.640 -0.000 0.000 0.241 13 D C -1.293 175.009 176.300 0.005 0.000 1.361 13 D CA -0.233 53.769 54.000 0.002 0.000 0.995 13 D CB 1.103 41.899 40.800 -0.006 0.000 1.312 13 D HN 0.654 nan 8.370 nan 0.000 0.576 14 N N 1.154 119.861 118.700 0.011 0.000 3.379 14 N HA 0.283 5.023 4.740 -0.000 0.000 0.350 14 N C 0.636 176.155 175.510 0.015 0.000 1.553 14 N CA -0.414 52.642 53.050 0.011 0.000 0.712 14 N CB 0.295 38.788 38.487 0.010 0.000 1.880 14 N HN -0.105 nan 8.380 nan 0.000 0.648 15 E N -0.780 119.429 120.200 0.014 0.000 2.268 15 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 15 E C 1.231 177.843 176.600 0.021 0.000 0.995 15 E CA 1.097 57.506 56.400 0.016 0.000 0.836 15 E CB 0.100 29.808 29.700 0.014 0.000 0.763 15 E HN 0.350 nan 8.360 nan 0.000 0.491 16 R N -0.250 120.264 120.500 0.023 0.000 2.225 16 R HA 0.226 4.566 4.340 -0.000 0.000 0.194 16 R C 0.400 176.722 176.300 0.036 0.000 0.949 16 R CA 0.596 56.712 56.100 0.028 0.000 1.088 16 R CB 0.894 31.209 30.300 0.024 0.000 1.106 16 R HN 0.159 nan 8.270 nan 0.000 0.566 17 V N -1.473 118.463 119.914 0.037 0.000 3.078 17 V HA 0.581 4.701 4.120 -0.000 0.000 0.311 17 V C -1.125 174.997 176.094 0.045 0.000 1.138 17 V CA -1.153 61.176 62.300 0.048 0.000 1.007 17 V CB 2.858 34.711 31.823 0.049 0.000 1.045 17 V HN -0.039 nan 8.190 nan 0.000 0.432 18 K N 1.773 122.209 120.400 0.059 0.000 2.463 18 K HA 0.783 5.103 4.320 -0.000 0.000 0.255 18 K C -1.961 174.679 176.600 0.068 0.000 0.942 18 K CA -0.592 55.724 56.287 0.050 0.000 0.814 18 K CB 2.250 34.779 32.500 0.048 0.000 1.122 18 K HN 0.762 nan 8.250 nan 0.000 0.425 19 V N 3.343 123.286 119.914 0.048 0.000 2.409 19 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 19 V C -0.638 175.470 176.094 0.024 0.000 1.020 19 V CA -0.640 61.697 62.300 0.060 0.000 0.848 19 V CB 1.684 33.537 31.823 0.051 0.000 0.990 19 V HN 0.829 nan 8.190 nan 0.000 0.430 20 T N 3.894 118.478 114.554 0.050 0.000 2.848 20 T HA 0.343 4.693 4.350 -0.000 0.000 0.285 20 T C -0.429 174.234 174.700 -0.062 0.000 0.995 20 T CA -0.463 61.590 62.100 -0.079 0.000 0.970 20 T CB 1.796 70.573 68.868 -0.152 0.000 0.976 20 T HN 0.790 nan 8.240 nan 0.000 0.441 21 E N 2.525 122.619 120.200 -0.177 0.000 2.223 21 E HA 0.154 4.504 4.350 -0.000 0.000 0.282 21 E C -1.176 175.200 176.600 -0.372 0.000 1.046 21 E CA -0.577 55.735 56.400 -0.147 0.000 0.857 21 E CB 0.646 30.277 29.700 -0.114 0.000 1.055 21 E HN 0.553 nan 8.360 nan 0.000 0.409 22 W N 4.602 125.738 121.300 -0.275 0.000 2.376 22 W HA 0.331 4.991 4.660 -0.000 0.000 0.312 22 W C 0.227 176.554 176.519 -0.320 0.000 1.060 22 W CA -0.774 56.303 57.345 -0.447 0.000 1.221 22 W CB 1.134 30.127 29.460 -0.779 0.000 1.281 22 W HN 0.371 nan 8.180 nan 0.000 0.456 23 R N 3.838 124.279 120.500 -0.097 0.000 2.337 23 R HA 0.460 4.800 4.340 -0.000 0.000 0.319 23 R C -1.514 174.793 176.300 0.012 0.000 0.954 23 R CA -0.633 55.483 56.100 0.028 0.000 0.840 23 R CB 0.445 30.724 30.300 -0.035 0.000 1.164 23 R HN 0.311 nan 8.270 nan 0.000 0.472 24 F N 6.421 126.429 119.950 0.097 0.000 2.405 24 F HA 0.414 4.941 4.527 -0.000 0.000 0.355 24 F C -1.725 174.130 175.800 0.091 0.000 1.121 24 F CA -2.494 55.570 58.000 0.107 0.000 1.112 24 F CB 1.317 40.399 39.000 0.136 0.000 1.126 24 F HN 0.416 nan 8.300 nan 0.000 0.481 25 P HA 0.098 nan 4.420 nan 0.000 0.271 25 P C -2.592 174.811 177.300 0.171 0.000 1.233 25 P CA -1.231 61.957 63.100 0.147 0.000 0.789 25 P CB -0.078 31.674 31.700 0.087 0.000 0.951 26 P HA 0.002 nan 4.420 nan 0.000 0.261 26 P C 0.942 178.297 177.300 0.092 0.000 1.183 26 P CA 1.555 64.717 63.100 0.103 0.000 0.761 26 P CB -0.295 31.449 31.700 0.073 0.000 0.785 27 G N 2.224 111.075 108.800 0.085 0.000 2.168 27 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.263 27 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.263 27 G C 0.625 175.584 174.900 0.098 0.000 0.977 27 G CA -0.102 45.039 45.100 0.069 0.000 0.659 27 G HN 0.876 nan 8.290 nan 0.000 0.533 28 G N -0.370 108.529 108.800 0.166 0.000 2.562 28 G HA2 0.672 4.632 3.960 -0.000 0.000 0.275 28 G HA3 0.672 4.632 3.960 -0.000 0.000 0.275 28 G C -0.080 174.987 174.900 0.278 0.000 1.196 28 G CA 0.320 45.538 45.100 0.197 0.000 0.908 28 G HN 1.161 nan 8.290 nan 0.000 0.524 29 E N -2.007 118.305 120.200 0.187 0.000 2.413 29 E HA 0.398 4.748 4.350 -0.000 0.000 0.277 29 E C 0.451 177.086 176.600 0.059 0.000 0.958 29 E CA -0.354 56.153 56.400 0.177 0.000 0.779 29 E CB 1.156 30.904 29.700 0.080 0.000 1.278 29 E HN 0.407 nan 8.360 nan 0.000 0.456 30 T N -1.134 113.447 114.554 0.045 0.000 2.942 30 T HA 0.349 4.699 4.350 -0.000 0.000 0.265 30 T C 1.111 175.836 174.700 0.043 0.000 1.062 30 T CA 0.597 62.665 62.100 -0.054 0.000 1.139 30 T CB -0.457 68.307 68.868 -0.174 0.000 0.883 30 T HN 1.335 nan 8.240 nan 0.000 0.468 31 G N 0.298 109.132 108.800 0.058 0.000 2.758 31 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 31 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 31 G C -0.751 174.255 174.900 0.178 0.000 1.389 31 G CA -0.737 44.437 45.100 0.123 0.000 0.845 31 G HN 0.504 nan 8.290 nan 0.000 0.572 32 W N 2.866 124.246 121.300 0.133 0.000 2.210 32 W HA 0.576 5.236 4.660 0.000 0.000 0.330 32 W C 1.242 177.869 176.519 0.180 0.000 1.334 32 W CA 1.319 58.728 57.345 0.107 0.000 1.227 32 W CB 0.516 30.008 29.460 0.053 0.000 1.178 32 W HN 0.833 nan 8.180 nan 0.000 0.560 33 H N 1.064 120.297 119.070 0.271 0.000 3.017 33 H HA 0.562 5.118 4.556 -0.000 0.000 0.346 33 H C -1.517 173.876 175.328 0.107 0.000 1.286 33 H CA -1.481 54.651 56.048 0.141 0.000 1.120 33 H CB 1.156 30.923 29.762 0.008 0.000 1.860 33 H HN 0.512 nan 8.280 nan 0.000 0.542 34 R N 1.110 121.672 120.500 0.104 0.000 2.514 34 R HA 0.249 4.589 4.340 -0.000 0.000 0.301 34 R C -1.015 175.267 176.300 -0.030 0.000 0.962 34 R CA -0.672 55.447 56.100 0.031 0.000 0.882 34 R CB 1.080 31.419 30.300 0.066 0.000 1.143 34 R HN 0.664 nan 8.270 nan 0.000 0.452 35 H N 2.024 121.113 119.070 0.032 0.000 2.742 35 H HA 0.105 4.661 4.556 -0.000 0.000 0.302 35 H C 0.214 175.580 175.328 0.063 0.000 1.069 35 H CA 0.203 56.274 56.048 0.037 0.000 1.446 35 H CB 1.394 31.164 29.762 0.013 0.000 1.462 35 H HN 0.693 nan 8.280 nan 0.000 0.499 39 Y N -1.810 118.490 120.300 0.001 0.000 2.597 39 Y HA 0.771 5.321 4.550 -0.000 0.000 0.340 39 Y C -1.672 174.199 175.900 -0.047 0.000 1.097 39 Y CA -1.077 57.024 58.100 0.003 0.000 1.037 39 Y CB 0.792 39.274 38.460 0.036 0.000 1.305 39 Y HN 0.135 nan 8.280 nan 0.000 0.463 40 V N 2.710 122.658 119.914 0.056 0.000 2.581 40 V HA 0.660 4.780 4.120 -0.000 0.000 0.303 40 V C -0.610 175.441 176.094 -0.071 0.000 1.041 40 V CA -0.925 61.318 62.300 -0.095 0.000 0.907 40 V CB 1.578 33.382 31.823 -0.033 0.000 0.994 40 V HN 0.729 nan 8.190 nan 0.000 0.442 41 V N 4.618 124.306 119.914 -0.377 0.000 2.459 41 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 41 V C -0.321 175.596 176.094 -0.295 0.000 1.029 41 V CA -0.596 61.468 62.300 -0.394 0.000 0.874 41 V CB 1.977 33.219 31.823 -0.968 0.000 0.985 41 V HN 0.600 nan 8.190 nan 0.000 0.438 42 V N 7.339 127.234 119.914 -0.032 0.000 2.293 42 V HA 0.345 4.465 4.120 -0.000 0.000 0.275 42 V C -2.199 173.976 176.094 0.136 0.000 1.021 42 V CA -1.636 60.684 62.300 0.034 0.000 0.815 42 V CB 1.311 33.169 31.823 0.058 0.000 1.025 42 V HN 0.733 nan 8.190 nan 0.000 0.448 46 T N 2.100 116.583 114.554 -0.118 0.000 2.799 46 T HA 0.762 5.112 4.350 -0.000 0.000 0.286 46 T C 0.383 175.185 174.700 0.170 0.000 0.973 46 T CA 0.332 62.461 62.100 0.049 0.000 1.035 46 T CB 1.024 69.911 68.868 0.032 0.000 0.932 46 T HN 1.180 nan 8.240 nan 0.000 0.469 47 G N 4.177 113.161 108.800 0.307 0.000 2.339 47 G HA2 0.380 4.340 3.960 -0.000 0.000 0.302 47 G HA3 0.380 4.340 3.960 -0.000 0.000 0.302 47 G C -3.483 171.518 174.900 0.170 0.000 1.425 47 G CA -1.038 44.242 45.100 0.300 0.000 0.899 47 G HN 0.451 nan 8.290 nan 0.000 0.619 48 P HA 0.563 nan 4.420 nan 0.000 0.279 48 P C -0.462 176.647 177.300 -0.318 0.000 1.239 48 P CA -0.275 62.751 63.100 -0.122 0.000 0.789 48 P CB 1.397 33.045 31.700 -0.085 0.000 0.933 49 L N 2.433 123.431 121.223 -0.376 0.000 2.342 49 L HA 0.494 4.834 4.340 -0.000 0.000 0.271 49 L C 0.095 176.789 176.870 -0.294 0.000 1.008 49 L CA -1.294 53.270 54.840 -0.460 0.000 0.818 49 L CB 1.961 43.674 42.059 -0.576 0.000 1.296 49 L HN 0.232 nan 8.230 nan 0.000 0.427 50 L N 3.368 124.433 121.223 -0.264 0.000 2.264 50 L HA 0.474 4.814 4.340 -0.000 0.000 0.289 50 L C -0.909 175.834 176.870 -0.213 0.000 1.044 50 L CA 0.105 54.830 54.840 -0.190 0.000 0.807 50 L CB 0.814 42.788 42.059 -0.142 0.000 1.192 50 L HN 0.383 nan 8.230 nan 0.000 0.425 51 L N 5.412 126.524 121.223 -0.186 0.000 2.287 51 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 51 L C -0.323 176.450 176.870 -0.160 0.000 1.022 51 L CA -0.509 54.209 54.840 -0.204 0.000 0.814 51 L CB 1.332 43.303 42.059 -0.146 0.000 1.217 51 L HN 0.589 nan 8.230 nan 0.000 0.420 52 E N 2.645 122.700 120.200 -0.241 0.000 2.133 52 E HA 0.462 4.812 4.350 -0.000 0.000 0.274 52 E C -0.440 176.041 176.600 -0.200 0.000 0.930 52 E CA -0.447 55.853 56.400 -0.167 0.000 0.770 52 E CB 2.133 31.727 29.700 -0.177 0.000 1.104 52 E HN 0.641 nan 8.360 nan 0.000 0.403 53 T N -0.743 113.878 114.554 0.111 0.000 2.887 53 T HA 0.363 4.713 4.350 -0.000 0.000 0.292 53 T C -2.276 172.654 174.700 0.383 0.000 1.087 53 T CA -2.089 60.170 62.100 0.266 0.000 1.009 53 T CB 1.599 70.546 68.868 0.131 0.000 1.203 53 T HN -0.029 nan 8.240 nan 0.000 0.518 54 P HA 0.044 nan 4.420 nan 0.000 0.221 54 P C 1.058 178.417 177.300 0.097 0.000 1.145 54 P CA 0.653 63.847 63.100 0.157 0.000 0.795 54 P CB 0.039 31.796 31.700 0.094 0.000 0.775 55 E N -1.254 119.000 120.200 0.091 0.000 2.479 55 E HA 0.447 4.797 4.350 -0.000 0.000 0.193 55 E C 1.051 177.682 176.600 0.052 0.000 1.049 55 E CA 0.443 56.875 56.400 0.054 0.000 0.870 55 E CB -0.178 29.545 29.700 0.038 0.000 0.944 55 E HN 0.454 nan 8.360 nan 0.000 0.492 56 G N 0.480 109.327 108.800 0.077 0.000 2.354 56 G HA2 0.053 4.013 3.960 -0.000 0.000 0.582 56 G HA3 0.053 4.013 3.960 -0.000 0.000 0.582 56 G C -0.127 174.804 174.900 0.051 0.000 1.316 56 G CA -0.461 44.675 45.100 0.060 0.000 0.995 56 G HN 0.649 nan 8.290 nan 0.000 0.573 57 S N -1.792 113.925 115.700 0.028 0.000 2.713 57 S HA 0.919 5.389 4.470 -0.000 0.000 0.283 57 S C -0.228 174.359 174.600 -0.021 0.000 1.161 57 S CA 0.060 58.259 58.200 -0.001 0.000 0.999 57 S CB 2.018 65.215 63.200 -0.005 0.000 1.039 57 S HN 2.381 nan 8.310 nan 0.000 0.548 58 V N 0.095 119.981 119.914 -0.047 0.000 3.234 58 V HA 0.427 4.547 4.120 -0.000 0.000 0.280 58 V C -1.104 174.939 176.094 -0.085 0.000 1.580 58 V CA -0.582 61.684 62.300 -0.057 0.000 1.032 58 V CB 1.922 33.714 31.823 -0.053 0.000 1.203 58 V HN 1.176 nan 8.190 nan 0.000 0.459 59 T N 3.234 117.737 114.554 -0.085 0.000 2.817 59 T HA 0.479 4.829 4.350 -0.000 0.000 0.293 59 T C -0.250 174.378 174.700 -0.119 0.000 0.964 59 T CA 0.156 62.192 62.100 -0.106 0.000 1.085 59 T CB 1.183 70.000 68.868 -0.085 0.000 0.921 59 T HN 0.785 nan 8.240 nan 0.000 0.502 60 S N 2.412 118.019 115.700 -0.155 0.000 2.456 60 S HA 0.383 4.853 4.470 -0.000 0.000 0.316 60 S C -0.596 173.907 174.600 -0.163 0.000 1.089 60 S CA -0.813 57.282 58.200 -0.175 0.000 1.101 60 S CB 1.076 64.147 63.200 -0.216 0.000 0.995 60 S HN 0.636 nan 8.310 nan 0.000 0.468 61 Q N 4.200 123.922 119.800 -0.131 0.000 2.296 61 Q HA 0.561 4.901 4.340 -0.000 0.000 0.257 61 Q C -1.547 174.419 176.000 -0.057 0.000 0.942 61 Q CA -0.174 55.584 55.803 -0.075 0.000 0.939 61 Q CB 0.704 29.412 28.738 -0.050 0.000 1.198 61 Q HN 0.633 nan 8.270 nan 0.000 0.429 62 L N 2.944 124.191 121.223 0.040 0.000 2.331 62 L HA 0.596 4.936 4.340 -0.000 0.000 0.275 62 L C -0.197 176.765 176.870 0.154 0.000 1.022 62 L CA -0.127 54.797 54.840 0.140 0.000 0.812 62 L CB 2.303 44.563 42.059 0.335 0.000 1.257 62 L HN 0.631 nan 8.230 nan 0.000 0.435 63 T N 2.253 116.883 114.554 0.127 0.000 2.786 63 T HA 0.366 4.716 4.350 -0.000 0.000 0.283 63 T C -0.081 174.671 174.700 0.086 0.000 0.992 63 T CA -0.632 61.521 62.100 0.088 0.000 0.954 63 T CB 0.996 69.897 68.868 0.056 0.000 0.934 63 T HN 0.449 nan 8.240 nan 0.000 0.440 64 R N 1.968 122.498 120.500 0.049 0.000 2.494 64 R HA 0.224 4.564 4.340 -0.000 0.000 0.291 64 R C 1.388 177.710 176.300 0.037 0.000 0.953 64 R CA 1.815 57.931 56.100 0.026 0.000 1.098 64 R CB -0.472 29.822 30.300 -0.010 0.000 0.911 64 R HN 1.038 nan 8.270 nan 0.000 0.407 65 G N 2.483 111.310 108.800 0.045 0.000 2.179 65 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 65 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 65 G C -0.152 174.776 174.900 0.048 0.000 0.977 65 G CA 0.165 45.289 45.100 0.040 0.000 0.641 65 G HN 0.534 nan 8.290 nan 0.000 0.533 66 V N 2.513 122.468 119.914 0.068 0.000 2.288 66 V HA 0.519 4.639 4.120 -0.000 0.000 0.266 66 V C 0.731 176.891 176.094 0.109 0.000 1.048 66 V CA -0.090 62.256 62.300 0.076 0.000 0.842 66 V CB 1.101 32.969 31.823 0.075 0.000 1.064 66 V HN 0.386 nan 8.190 nan 0.000 0.472 67 S N 4.920 120.660 115.700 0.067 0.000 2.585 67 S HA 0.600 5.070 4.470 -0.000 0.000 0.273 67 S C -0.451 174.204 174.600 0.092 0.000 1.339 67 S CA -0.243 57.973 58.200 0.027 0.000 1.028 67 S CB 0.562 63.757 63.200 -0.008 0.000 0.906 67 S HN 0.762 nan 8.310 nan 0.000 0.528 68 Y N -1.506 118.768 120.300 -0.043 0.000 2.644 68 Y HA 0.825 5.375 4.550 -0.000 0.000 0.338 68 Y C -0.429 175.392 175.900 -0.131 0.000 1.119 68 Y CA -1.114 56.937 58.100 -0.083 0.000 1.060 68 Y CB 1.151 39.553 38.460 -0.097 0.000 1.294 68 Y HN 0.496 nan 8.280 nan 0.000 0.472 69 T N 1.672 116.249 114.554 0.039 0.000 2.906 69 T HA 0.743 5.093 4.350 -0.000 0.000 0.295 69 T C -1.338 173.239 174.700 -0.205 0.000 1.061 69 T CA -0.779 61.224 62.100 -0.161 0.000 1.000 69 T CB 0.953 69.754 68.868 -0.111 0.000 1.103 69 T HN 0.700 nan 8.240 nan 0.000 0.486 70 R N 2.593 122.793 120.500 -0.499 0.000 2.707 70 R HA 0.537 4.877 4.340 -0.000 0.000 0.272 70 R C -2.888 173.164 176.300 -0.413 0.000 1.011 70 R CA -1.981 53.801 56.100 -0.531 0.000 0.893 70 R CB 1.996 31.792 30.300 -0.841 0.000 1.233 70 R HN 0.494 nan 8.270 nan 0.000 0.464 71 P HA 0.173 nan 4.420 nan 0.000 0.284 71 P C -0.649 176.693 177.300 0.069 0.000 1.258 71 P CA -0.560 62.516 63.100 -0.040 0.000 0.824 71 P CB 1.034 32.719 31.700 -0.026 0.000 1.038 72 E N 0.729 120.994 120.200 0.108 0.000 2.568 72 E HA 0.100 4.450 4.350 -0.000 0.000 0.262 72 E C 1.009 177.678 176.600 0.115 0.000 0.961 72 E CA 1.237 57.724 56.400 0.146 0.000 0.945 72 E CB -0.621 29.144 29.700 0.107 0.000 0.924 72 E HN 0.811 nan 8.360 nan 0.000 0.467 73 G N 2.511 111.395 108.800 0.141 0.000 2.175 73 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 73 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 73 G C 0.251 175.196 174.900 0.076 0.000 0.982 73 G CA 0.010 45.168 45.100 0.096 0.000 0.641 73 G HN 0.598 nan 8.290 nan 0.000 0.527 74 V N 1.049 121.011 119.914 0.079 0.000 2.644 74 V HA 0.322 4.442 4.120 -0.000 0.000 0.305 74 V C 0.666 176.722 176.094 -0.063 0.000 1.053 74 V CA 1.376 63.660 62.300 -0.026 0.000 1.186 74 V CB 1.411 33.171 31.823 -0.106 0.000 0.895 74 V HN 0.498 nan 8.190 nan 0.000 0.490 75 E N 5.361 125.514 120.200 -0.078 0.000 2.218 75 E HA 0.625 4.975 4.350 -0.000 0.000 0.263 75 E C -0.651 175.993 176.600 0.074 0.000 0.879 75 E CA -0.607 55.795 56.400 0.003 0.000 0.762 75 E CB 1.165 30.948 29.700 0.139 0.000 1.166 75 E HN 1.003 nan 8.360 nan 0.000 0.415 76 H N 1.338 120.316 119.070 -0.154 0.000 2.987 76 H HA 0.397 4.953 4.556 -0.000 0.000 0.316 76 H C -1.520 173.189 175.328 -1.031 0.000 1.380 76 H CA -1.312 54.373 56.048 -0.603 0.000 1.160 76 H CB 1.171 30.709 29.762 -0.372 0.000 1.865 76 H HN 0.337 nan 8.280 nan 0.000 0.521 77 N N 0.850 118.789 118.700 -1.268 0.000 2.362 77 N HA 0.368 5.108 4.740 -0.000 0.000 0.298 77 N C -1.604 173.548 175.510 -0.596 0.000 1.048 77 N CA -0.523 51.971 53.050 -0.926 0.000 0.858 77 N CB 2.276 40.055 38.487 -1.180 0.000 1.218 77 N HN 0.500 nan 8.380 nan 0.000 0.488 78 V N 4.355 124.046 119.914 -0.370 0.000 2.448 78 V HA 0.539 4.659 4.120 -0.000 0.000 0.295 78 V C -0.025 176.043 176.094 -0.043 0.000 1.025 78 V CA -0.638 61.503 62.300 -0.266 0.000 0.859 78 V CB 1.147 32.836 31.823 -0.224 0.000 0.988 78 V HN 0.592 nan 8.190 nan 0.000 0.431 79 I N 3.727 124.209 120.570 -0.146 0.000 2.509 79 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 79 I C -0.350 175.619 176.117 -0.246 0.000 1.020 79 I CA -0.613 60.635 61.300 -0.086 0.000 1.088 79 I CB 2.162 40.113 38.000 -0.081 0.000 1.267 79 I HN 0.583 nan 8.210 nan 0.000 0.430 80 N N 8.103 126.697 118.700 -0.175 0.000 2.500 80 N HA 0.297 5.037 4.740 -0.000 0.000 0.236 80 N C -1.904 173.549 175.510 -0.094 0.000 1.022 80 N CA -2.333 50.563 53.050 -0.255 0.000 0.935 80 N CB 1.156 39.563 38.487 -0.133 0.000 1.147 80 N HN 0.262 nan 8.380 nan 0.000 0.512 81 P HA -0.024 nan 4.420 nan 0.000 0.241 81 P C 0.034 177.326 177.300 -0.014 0.000 1.191 81 P CA 0.277 63.344 63.100 -0.055 0.000 0.771 81 P CB 0.087 31.743 31.700 -0.074 0.000 0.929 82 S N 1.009 116.712 115.700 0.005 0.000 2.645 82 S HA 0.144 4.614 4.470 -0.000 0.000 0.266 82 S C 0.844 175.476 174.600 0.054 0.000 1.258 82 S CA -0.274 57.952 58.200 0.043 0.000 0.990 82 S CB 0.470 63.725 63.200 0.091 0.000 0.967 82 S HN -0.053 nan 8.310 nan 0.000 0.556 83 D N -0.576 119.855 120.400 0.052 0.000 2.339 83 D HA 0.120 4.760 4.640 -0.000 0.000 0.217 83 D C 0.765 177.100 176.300 0.058 0.000 1.050 83 D CA 0.169 54.199 54.000 0.049 0.000 0.856 83 D CB -0.564 40.257 40.800 0.035 0.000 0.922 83 D HN 0.652 nan 8.370 nan 0.000 0.518 84 T N -3.805 110.795 114.554 0.076 0.000 2.907 84 T HA 0.435 4.785 4.350 -0.000 0.000 0.290 84 T C -0.146 174.624 174.700 0.117 0.000 1.066 84 T CA -1.034 61.112 62.100 0.078 0.000 1.012 84 T CB 2.106 71.011 68.868 0.061 0.000 1.184 84 T HN -0.015 nan 8.240 nan 0.000 0.522 85 E N -0.111 120.152 120.200 0.105 0.000 2.415 85 E HA 0.349 4.699 4.350 -0.000 0.000 0.262 85 E C -1.512 175.200 176.600 0.186 0.000 1.038 85 E CA -0.365 56.123 56.400 0.146 0.000 0.921 85 E CB 0.386 30.142 29.700 0.094 0.000 0.950 85 E HN 0.506 nan 8.360 nan 0.000 0.438 86 F N 3.779 123.808 119.950 0.132 0.000 2.547 86 F HA 0.428 4.955 4.527 0.000 0.000 0.316 86 F C -1.377 174.548 175.800 0.209 0.000 1.121 86 F CA -0.642 57.427 58.000 0.114 0.000 0.911 86 F CB 1.409 40.405 39.000 -0.007 0.000 1.179 86 F HN 0.155 nan 8.300 nan 0.000 0.443 87 V N 6.703 126.610 119.914 -0.012 0.000 2.709 87 V HA 0.607 4.727 4.120 -0.000 0.000 0.308 87 V C -0.968 175.260 176.094 0.224 0.000 1.062 87 V CA -0.797 61.585 62.300 0.137 0.000 0.901 87 V CB 1.691 33.528 31.823 0.022 0.000 1.003 87 V HN 0.618 nan 8.190 nan 0.000 0.425 88 F N 2.510 122.680 119.950 0.368 0.000 2.626 88 F HA 0.931 5.458 4.527 -0.000 0.000 0.311 88 F C -1.118 174.856 175.800 0.289 0.000 1.088 88 F CA -1.432 56.746 58.000 0.296 0.000 0.949 88 F CB 1.635 40.853 39.000 0.364 0.000 1.322 88 F HN 0.180 nan 8.300 nan 0.000 0.461 89 V N 1.357 121.567 119.914 0.494 0.000 2.417 89 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 89 V C -0.732 175.619 176.094 0.429 0.000 1.024 89 V CA -0.564 61.947 62.300 0.351 0.000 0.861 89 V CB 1.337 33.270 31.823 0.183 0.000 0.985 89 V HN 0.862 nan 8.190 nan 0.000 0.436 90 E N 3.816 124.292 120.200 0.460 0.000 2.145 90 E HA 0.579 4.929 4.350 -0.000 0.000 0.270 90 E C -1.381 175.386 176.600 0.278 0.000 0.906 90 E CA -0.662 55.994 56.400 0.426 0.000 0.761 90 E CB 1.349 31.391 29.700 0.571 0.000 1.116 90 E HN 0.596 nan 8.360 nan 0.000 0.408 91 I N 4.565 125.273 120.570 0.229 0.000 2.337 91 I HA 0.145 4.315 4.170 -0.000 0.000 0.285 91 I C -0.262 175.975 176.117 0.200 0.000 1.041 91 I CA -0.185 61.215 61.300 0.168 0.000 1.199 91 I CB 1.276 39.340 38.000 0.108 0.000 1.370 91 I HN 0.408 nan 8.210 nan 0.000 0.470 92 E N 6.081 126.393 120.200 0.188 0.000 2.259 92 E HA 0.379 4.729 4.350 -0.000 0.000 0.281 92 E C -0.606 176.074 176.600 0.134 0.000 1.027 92 E CA -0.628 55.888 56.400 0.193 0.000 0.838 92 E CB 1.554 31.354 29.700 0.167 0.000 1.066 92 E HN 0.308 nan 8.360 nan 0.000 0.401 93 I N 3.452 124.102 120.570 0.132 0.000 2.312 93 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 93 I C 0.501 176.667 176.117 0.080 0.000 1.008 93 I CA -0.543 60.812 61.300 0.090 0.000 1.226 93 I CB 0.558 38.604 38.000 0.076 0.000 1.371 93 I HN 0.327 nan 8.210 nan 0.000 0.468 94 K N 3.861 124.299 120.400 0.063 0.000 2.202 94 K HA 0.551 4.871 4.320 -0.000 0.000 0.264 94 K C 0.410 177.038 176.600 0.046 0.000 1.010 94 K CA -0.433 55.886 56.287 0.054 0.000 0.940 94 K CB 1.222 33.748 32.500 0.043 0.000 0.983 94 K HN 0.723 nan 8.250 nan 0.000 0.475 95 A N 0.000 122.845 122.820 0.042 0.000 2.254 95 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 95 A CA 0.000 52.058 52.037 0.035 0.000 0.836 95 A CB 0.000 19.020 19.000 0.033 0.000 0.831 95 A HN 0.000 nan 8.150 nan 0.000 0.486