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 2f5m_1_A DATA FIRST_RESID 1 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.043 176.094 -0.086 0.000 1.182 1 V CA 0.000 62.243 62.300 -0.095 0.000 1.235 1 V CB 0.000 31.773 31.823 -0.083 0.000 1.184 2 I N 3.348 123.856 120.570 -0.104 0.000 2.359 2 I HA 0.462 4.746 4.170 0.190 0.000 0.284 2 I C 0.104 176.194 176.117 -0.045 0.000 1.018 2 I CA 0.519 61.781 61.300 -0.062 0.000 1.173 2 I CB 1.052 39.015 38.000 -0.062 0.000 1.326 2 I HN 0.678 nan 8.210 nan 0.000 0.462 3 N N 2.466 121.144 118.700 -0.037 0.000 2.286 3 N HA 0.056 4.910 4.740 0.190 0.000 0.245 3 N C -0.234 175.237 175.510 -0.064 0.000 1.363 3 N CA -0.489 52.545 53.050 -0.027 0.000 0.822 3 N CB 0.677 39.101 38.487 -0.105 0.000 1.345 3 N HN 0.500 nan 8.380 nan 0.000 0.494 4 T N -2.910 111.618 114.554 -0.044 0.000 2.934 4 T HA 0.351 4.815 4.350 0.190 0.000 0.283 4 T C 0.715 175.388 174.700 -0.046 0.000 1.005 4 T CA -0.634 61.430 62.100 -0.060 0.000 1.041 4 T CB 0.851 69.730 68.868 0.019 0.000 1.042 4 T HN -0.034 nan 8.240 nan 0.000 0.505 5 F N 0.723 120.704 119.950 0.051 0.000 2.095 5 F HA -0.086 4.543 4.527 0.169 0.000 0.298 5 F C 2.416 178.245 175.800 0.049 0.000 1.104 5 F CA 1.644 59.676 58.000 0.053 0.000 1.232 5 F CB -0.474 38.550 39.000 0.040 0.000 0.987 5 F HN 0.619 nan 8.300 nan 0.000 0.475 6 D N -0.459 120.078 120.400 0.227 0.000 2.123 6 D HA -0.088 4.666 4.640 0.190 0.000 0.200 6 D C 2.502 178.865 176.300 0.105 0.000 0.976 6 D CA 1.399 55.483 54.000 0.139 0.000 0.831 6 D CB -0.806 40.054 40.800 0.100 0.000 0.974 6 D HN 0.349 nan 8.370 nan 0.000 0.469 7 G N 1.126 109.984 108.800 0.096 0.000 2.459 7 G HA2 -0.230 3.844 3.960 0.190 0.000 0.217 7 G HA3 -0.230 3.844 3.960 0.190 0.000 0.217 7 G C 1.876 176.845 174.900 0.114 0.000 1.183 7 G CA 0.852 46.007 45.100 0.092 0.000 0.776 7 G HN 0.214 nan 8.290 nan 0.000 0.552 8 V N 1.475 121.444 119.914 0.091 0.000 2.453 8 V HA -0.044 4.190 4.120 0.190 0.000 0.247 8 V C 3.307 179.450 176.094 0.081 0.000 1.048 8 V CA 1.823 64.166 62.300 0.071 0.000 1.049 8 V CB -0.775 31.065 31.823 0.029 0.000 0.672 8 V HN 0.496 nan 8.190 nan 0.000 0.457 9 A N 0.118 123.001 122.820 0.105 0.000 1.883 9 A HA -0.278 4.156 4.320 0.190 0.000 0.217 9 A C 2.021 179.636 177.584 0.051 0.000 1.186 9 A CA 2.221 54.320 52.037 0.103 0.000 0.624 9 A CB -0.667 18.411 19.000 0.131 0.000 0.822 9 A HN 0.524 nan 8.150 nan 0.000 0.444 10 D N -2.031 118.394 120.400 0.042 0.000 2.144 10 D HA -0.118 4.636 4.640 0.190 0.000 0.200 10 D C 1.670 177.912 176.300 -0.096 0.000 0.978 10 D CA 1.230 55.210 54.000 -0.034 0.000 0.833 10 D CB -0.395 40.395 40.800 -0.017 0.000 0.961 10 D HN 0.580 nan 8.370 nan 0.000 0.470 11 Y N 1.304 121.545 120.300 -0.098 0.000 2.181 11 Y HA -0.150 4.500 4.550 0.167 0.000 0.288 11 Y C 2.229 178.013 175.900 -0.192 0.000 1.146 11 Y CA 1.226 59.289 58.100 -0.062 0.000 1.164 11 Y CB -0.279 38.218 38.460 0.062 0.000 0.982 11 Y HN -0.086 nan 8.280 nan 0.000 0.515 12 L N -0.393 120.831 121.223 0.001 0.000 2.027 12 L HA -0.264 4.190 4.340 0.190 0.000 0.206 12 L C 2.470 179.035 176.870 -0.508 0.000 1.074 12 L CA 1.584 56.316 54.840 -0.180 0.000 0.745 12 L CB -0.588 41.428 42.059 -0.072 0.000 0.898 12 L HN 0.253 nan 8.230 nan 0.000 0.433 13 Q N -0.967 118.626 119.800 -0.345 0.000 2.224 13 Q HA -0.133 4.321 4.340 0.190 0.000 0.203 13 Q C 2.045 177.667 176.000 -0.630 0.000 0.970 13 Q CA 1.775 57.349 55.803 -0.381 0.000 0.865 13 Q CB -0.034 28.623 28.738 -0.135 0.000 0.922 13 Q HN 0.543 nan 8.270 nan 0.000 0.445 14 T N -0.626 113.449 114.554 -0.798 0.000 2.866 14 T HA -0.035 4.429 4.350 0.190 0.000 0.250 14 T C 1.264 175.137 174.700 -1.379 0.000 1.033 14 T CA 0.857 62.333 62.100 -1.040 0.000 1.145 14 T CB -0.215 67.911 68.868 -1.237 0.000 0.866 14 T HN 0.326 nan 8.240 nan 0.000 0.434 15 Y N 0.030 119.759 120.300 -0.951 0.000 2.478 15 Y HA 0.235 4.913 4.550 0.212 0.000 0.261 15 Y C 0.531 176.019 175.900 -0.687 0.000 1.127 15 Y CA -0.408 57.209 58.100 -0.805 0.000 1.288 15 Y CB -0.284 37.688 38.460 -0.813 0.000 1.084 15 Y HN 0.396 nan 8.280 nan 0.000 0.530 16 H N 0.537 119.309 119.070 -0.495 0.000 2.791 16 H HA -0.199 4.448 4.556 0.151 0.000 0.302 16 H C -0.226 175.061 175.328 -0.068 0.000 1.198 16 H CA 0.784 56.407 56.048 -0.709 0.000 1.145 16 H CB -1.641 27.861 29.762 -0.433 0.000 1.385 16 H HN 0.431 nan 8.280 nan 0.000 0.409 17 K N -0.703 119.754 120.400 0.095 0.000 2.607 17 K HA 0.516 4.950 4.320 0.190 0.000 0.287 17 K C -1.069 175.671 176.600 0.232 0.000 0.996 17 K CA -1.110 55.313 56.287 0.227 0.000 0.876 17 K CB 1.669 34.306 32.500 0.227 0.000 1.496 17 K HN 0.024 nan 8.250 nan 0.000 0.415 18 L N 1.734 123.016 121.223 0.098 0.000 2.452 18 L HA 0.295 4.749 4.340 0.190 0.000 0.267 18 L C -1.944 174.873 176.870 -0.090 0.000 1.188 18 L CA -1.808 52.995 54.840 -0.061 0.000 0.821 18 L CB 0.333 42.295 42.059 -0.162 0.000 1.102 18 L HN 0.553 nan 8.230 nan 0.000 0.470 19 P HA -0.021 nan 4.420 nan 0.000 0.270 19 P C -0.212 177.038 177.300 -0.084 0.000 1.227 19 P CA -0.203 62.562 63.100 -0.558 0.000 0.788 19 P CB 0.456 31.801 31.700 -0.593 0.000 0.926 20 D N 0.270 120.612 120.400 -0.098 0.000 2.351 20 D HA -0.111 4.643 4.640 0.190 0.000 0.216 20 D C 1.063 177.334 176.300 -0.049 0.000 0.968 20 D CA 0.889 54.870 54.000 -0.032 0.000 0.899 20 D CB -0.398 40.380 40.800 -0.037 0.000 0.907 20 D HN 0.496 nan 8.370 nan 0.000 0.514 21 N N -0.121 118.508 118.700 -0.117 0.000 2.370 21 N HA -0.126 4.728 4.740 0.190 0.000 0.198 21 N C -0.344 174.965 175.510 -0.336 0.000 1.156 21 N CA -0.076 52.838 53.050 -0.226 0.000 0.839 21 N CB -0.150 38.154 38.487 -0.305 0.000 0.989 21 N HN 0.124 nan 8.380 nan 0.000 0.468 22 Y N 1.397 121.651 120.300 -0.075 0.000 2.360 22 Y HA 0.524 5.198 4.550 0.205 0.000 0.337 22 Y C 0.602 176.475 175.900 -0.046 0.000 1.039 22 Y CA -1.100 56.963 58.100 -0.061 0.000 1.109 22 Y CB 1.453 39.888 38.460 -0.042 0.000 1.201 22 Y HN -0.022 nan 8.280 nan 0.000 0.458 23 I N -0.561 120.061 120.570 0.086 0.000 2.730 23 I HA 0.677 4.961 4.170 0.190 0.000 0.298 23 I C -0.108 176.031 176.117 0.037 0.000 1.089 23 I CA -1.102 60.222 61.300 0.039 0.000 1.041 23 I CB 2.147 40.133 38.000 -0.025 0.000 1.235 23 I HN 0.557 nan 8.210 nan 0.000 0.423 24 T N 0.696 115.282 114.554 0.053 0.000 2.766 24 T HA 0.284 4.748 4.350 0.190 0.000 0.295 24 T C 0.794 175.516 174.700 0.036 0.000 1.024 24 T CA -0.471 61.665 62.100 0.059 0.000 1.018 24 T CB 1.139 70.054 68.868 0.078 0.000 1.002 24 T HN 0.768 nan 8.240 nan 0.000 0.532 25 K N 0.303 120.748 120.400 0.075 0.000 2.097 25 K HA -0.083 4.352 4.320 0.190 0.000 0.206 25 K C 2.748 179.475 176.600 0.212 0.000 1.049 25 K CA 1.169 57.549 56.287 0.155 0.000 0.933 25 K CB -0.349 32.312 32.500 0.270 0.000 0.717 25 K HN 0.497 nan 8.250 nan 0.000 0.442 26 S N 1.220 117.007 115.700 0.145 0.000 2.359 26 S HA -0.167 4.417 4.470 0.190 0.000 0.224 26 S C 1.728 176.395 174.600 0.112 0.000 1.035 26 S CA 1.348 59.622 58.200 0.123 0.000 1.018 26 S CB -0.106 63.146 63.200 0.088 0.000 0.876 26 S HN 0.319 nan 8.310 nan 0.000 0.448 27 E N 0.984 121.237 120.200 0.087 0.000 2.038 27 E HA -0.172 4.292 4.350 0.190 0.000 0.195 27 E C 2.378 179.025 176.600 0.079 0.000 1.000 27 E CA 1.191 57.631 56.400 0.067 0.000 0.803 27 E CB -0.296 29.431 29.700 0.045 0.000 0.750 27 E HN 0.516 nan 8.360 nan 0.000 0.448 28 A N 1.306 124.173 122.820 0.078 0.000 1.902 28 A HA -0.265 4.169 4.320 0.190 0.000 0.217 28 A C 2.087 179.845 177.584 0.292 0.000 1.181 28 A CA 1.559 53.656 52.037 0.101 0.000 0.623 28 A CB -0.536 18.392 19.000 -0.121 0.000 0.818 28 A HN 0.195 nan 8.150 nan 0.000 0.443 29 Q N -0.758 119.251 119.800 0.348 0.000 2.135 29 Q HA -0.121 4.333 4.340 0.190 0.000 0.204 29 Q C 2.288 178.376 176.000 0.148 0.000 0.981 29 Q CA 1.354 57.313 55.803 0.261 0.000 0.856 29 Q CB -0.380 28.469 28.738 0.185 0.000 0.902 29 Q HN 0.697 nan 8.270 nan 0.000 0.425 30 A N 0.421 123.312 122.820 0.118 0.000 2.121 30 A HA -0.065 4.369 4.320 0.190 0.000 0.218 30 A C 1.722 179.349 177.584 0.072 0.000 1.154 30 A CA 0.791 52.875 52.037 0.078 0.000 0.679 30 A CB -0.220 18.819 19.000 0.064 0.000 0.795 30 A HN 0.285 nan 8.150 nan 0.000 0.458 31 L N -1.600 119.677 121.223 0.089 0.000 2.592 31 L HA 0.273 4.727 4.340 0.190 0.000 0.227 31 L C 1.480 178.404 176.870 0.090 0.000 1.127 31 L CA 0.524 55.409 54.840 0.076 0.000 0.884 31 L CB 0.025 42.123 42.059 0.065 0.000 1.065 31 L HN 0.527 nan 8.230 nan 0.000 0.457 32 G N -1.114 107.751 108.800 0.108 0.000 2.163 32 G HA2 -0.286 3.788 3.960 0.190 0.000 0.213 32 G HA3 -0.286 3.788 3.960 0.190 0.000 0.213 32 G C -0.201 174.783 174.900 0.141 0.000 0.991 32 G CA -0.489 44.667 45.100 0.092 0.000 0.653 32 G HN 0.288 nan 8.290 nan 0.000 0.518 33 W N 1.597 122.892 121.300 -0.008 0.000 2.308 33 W HA 0.487 5.264 4.660 0.194 0.000 0.324 33 W C -0.053 176.460 176.519 -0.011 0.000 1.387 33 W CA -0.167 57.168 57.345 -0.016 0.000 1.250 33 W CB 0.765 30.214 29.460 -0.020 0.000 1.257 33 W HN 0.345 nan 8.180 nan 0.000 0.554 34 V N 9.095 128.701 119.914 -0.513 0.000 2.357 34 V HA 0.313 4.547 4.120 0.190 0.000 0.281 34 V C 1.030 176.673 176.094 -0.751 0.000 1.015 34 V CA -0.261 61.702 62.300 -0.562 0.000 0.827 34 V CB 0.274 31.954 31.823 -0.237 0.000 1.018 34 V HN 0.838 nan 8.190 nan 0.000 0.432 35 A N 3.353 125.508 122.820 -1.109 0.000 1.917 35 A HA -0.150 4.284 4.320 0.190 0.000 0.219 35 A C 2.158 179.664 177.584 -0.130 0.000 1.182 35 A CA 2.543 54.178 52.037 -0.671 0.000 0.633 35 A CB -0.310 18.358 19.000 -0.554 0.000 0.819 35 A HN 0.695 nan 8.150 nan 0.000 0.448 36 S N -1.007 114.634 115.700 -0.098 0.000 2.603 36 S HA 0.005 4.589 4.470 0.190 0.000 0.229 36 S C 1.491 176.196 174.600 0.174 0.000 0.972 36 S CA 1.062 59.331 58.200 0.115 0.000 0.935 36 S CB -0.055 63.164 63.200 0.033 0.000 0.769 36 S HN 0.626 nan 8.310 nan 0.000 0.536 37 K N -0.070 120.306 120.400 -0.040 0.000 2.373 37 K HA 0.214 4.648 4.320 0.190 0.000 0.200 37 K C 1.073 177.438 176.600 -0.390 0.000 1.054 37 K CA 0.325 56.558 56.287 -0.091 0.000 1.065 37 K CB 0.597 33.050 32.500 -0.077 0.000 0.886 37 K HN 0.286 nan 8.250 nan 0.000 0.546 38 G N 3.109 111.472 108.800 -0.728 0.000 2.283 38 G HA2 -0.330 3.744 3.960 0.190 0.000 0.280 38 G HA3 -0.330 3.744 3.960 0.190 0.000 0.280 38 G C 0.106 174.829 174.900 -0.294 0.000 1.029 38 G CA 0.892 45.376 45.100 -1.026 0.000 0.840 38 G HN 0.686 nan 8.290 nan 0.000 0.505 39 N N -0.896 117.779 118.700 -0.041 0.000 2.268 39 N HA 0.291 5.145 4.740 0.190 0.000 0.204 39 N C 1.927 177.544 175.510 0.178 0.000 1.124 39 N CA 0.074 53.161 53.050 0.062 0.000 0.838 39 N CB 0.136 38.648 38.487 0.041 0.000 0.994 39 N HN 0.319 nan 8.380 nan 0.000 0.489 40 L N 1.260 122.631 121.223 0.247 0.000 2.043 40 L HA -0.084 4.370 4.340 0.190 0.000 0.212 40 L C 2.420 179.329 176.870 0.065 0.000 1.075 40 L CA 1.771 56.653 54.840 0.070 0.000 0.752 40 L CB -0.634 41.238 42.059 -0.312 0.000 0.891 40 L HN 0.348 nan 8.230 nan 0.000 0.432 41 A N -1.245 121.646 122.820 0.118 0.000 2.067 41 A HA -0.168 4.267 4.320 0.190 0.000 0.219 41 A C 1.901 179.503 177.584 0.030 0.000 1.158 41 A CA 1.656 53.732 52.037 0.064 0.000 0.661 41 A CB -0.620 18.394 19.000 0.024 0.000 0.801 41 A HN 0.567 nan 8.150 nan 0.000 0.452 42 D N -0.389 120.035 120.400 0.040 0.000 2.137 42 D HA -0.078 4.676 4.640 0.190 0.000 0.202 42 D C 2.129 178.448 176.300 0.032 0.000 0.970 42 D CA 1.845 55.862 54.000 0.029 0.000 0.837 42 D CB -0.228 40.590 40.800 0.029 0.000 0.981 42 D HN 0.480 nan 8.370 nan 0.000 0.475 43 V N -1.844 118.101 119.914 0.051 0.000 3.354 43 V HA 0.468 4.702 4.120 0.190 0.000 0.258 43 V C 0.931 177.042 176.094 0.028 0.000 1.159 43 V CA 0.765 63.094 62.300 0.049 0.000 1.125 43 V CB 0.019 31.895 31.823 0.087 0.000 0.774 43 V HN 0.073 nan 8.190 nan 0.000 0.464 44 A N 0.917 123.743 122.820 0.011 0.000 3.410 44 A HA 0.696 5.130 4.320 0.190 0.000 0.276 44 A C -2.858 174.712 177.584 -0.023 0.000 0.995 44 A CA -1.143 50.883 52.037 -0.017 0.000 0.934 44 A CB -0.025 18.945 19.000 -0.051 0.000 1.191 44 A HN 0.387 nan 8.150 nan 0.000 0.511 45 P HA 0.242 nan 4.420 nan 0.000 0.262 45 P C 1.248 178.524 177.300 -0.039 0.000 1.182 45 P CA 2.258 65.345 63.100 -0.022 0.000 0.761 45 P CB 0.687 32.374 31.700 -0.021 0.000 0.795 46 G N 1.312 110.083 108.800 -0.048 0.000 2.184 46 G HA2 -0.227 3.847 3.960 0.190 0.000 0.264 46 G HA3 -0.227 3.847 3.960 0.190 0.000 0.264 46 G C 0.190 175.028 174.900 -0.103 0.000 0.975 46 G CA 0.081 45.136 45.100 -0.074 0.000 0.642 46 G HN 0.517 nan 8.290 nan 0.000 0.536 47 K N 0.372 120.719 120.400 -0.089 0.000 2.123 47 K HA 0.774 5.208 4.320 0.190 0.000 0.248 47 K C -0.166 176.336 176.600 -0.163 0.000 0.969 47 K CA -0.367 55.828 56.287 -0.154 0.000 0.882 47 K CB 1.769 34.189 32.500 -0.135 0.000 1.080 47 K HN 0.143 nan 8.250 nan 0.000 0.441 48 S N 0.874 116.389 115.700 -0.308 0.000 2.570 48 S HA 0.472 5.056 4.470 0.190 0.000 0.286 48 S C -0.224 174.251 174.600 -0.207 0.000 1.099 48 S CA -0.829 57.179 58.200 -0.319 0.000 0.913 48 S CB 1.196 64.169 63.200 -0.378 0.000 1.085 48 S HN 0.308 nan 8.310 nan 0.000 0.480 49 I N 2.541 122.966 120.570 -0.242 0.000 2.556 49 I HA 0.519 4.803 4.170 0.190 0.000 0.284 49 I C 0.918 177.132 176.117 0.162 0.000 1.114 49 I CA 0.633 61.854 61.300 -0.131 0.000 1.418 49 I CB -0.128 37.706 38.000 -0.278 0.000 1.394 49 I HN 0.832 nan 8.210 nan 0.000 0.552 50 G N 2.727 111.644 108.800 0.194 0.000 2.556 50 G HA2 0.514 4.588 3.960 0.190 0.000 0.294 50 G HA3 0.514 4.588 3.960 0.190 0.000 0.294 50 G C -0.027 174.948 174.900 0.125 0.000 1.516 50 G CA 0.129 45.321 45.100 0.154 0.000 0.824 50 G HN 0.950 nan 8.290 nan 0.000 0.535 51 G N -0.045 108.844 108.800 0.149 0.000 2.201 51 G HA2 -0.196 3.879 3.960 0.190 0.000 0.212 51 G HA3 -0.196 3.879 3.960 0.190 0.000 0.212 51 G C -0.026 174.951 174.900 0.128 0.000 0.994 51 G CA 0.326 45.540 45.100 0.189 0.000 0.644 51 G HN 0.812 nan 8.290 nan 0.000 0.508 52 D N 0.968 121.437 120.400 0.115 0.000 2.372 52 D HA 0.312 5.066 4.640 0.190 0.000 0.243 52 D C 1.199 177.547 176.300 0.080 0.000 1.121 52 D CA -0.001 54.058 54.000 0.098 0.000 0.898 52 D CB 0.956 41.827 40.800 0.117 0.000 1.202 52 D HN 0.200 nan 8.370 nan 0.000 0.428 53 I N 1.768 122.374 120.570 0.059 0.000 2.588 53 I HA -0.015 4.269 4.170 0.190 0.000 0.283 53 I C 0.245 176.426 176.117 0.107 0.000 1.119 53 I CA -0.058 61.273 61.300 0.051 0.000 1.419 53 I CB 0.172 38.179 38.000 0.013 0.000 1.394 53 I HN 0.188 nan 8.210 nan 0.000 0.562 54 F N 5.376 125.314 119.950 -0.020 0.000 2.415 54 F HA 0.236 4.880 4.527 0.195 0.000 0.348 54 F C 1.249 177.022 175.800 -0.046 0.000 1.119 54 F CA -0.049 57.924 58.000 -0.046 0.000 1.069 54 F CB 1.572 40.553 39.000 -0.033 0.000 1.124 54 F HN 0.431 nan 8.300 nan 0.000 0.472 55 S N 3.421 118.670 115.700 -0.751 0.000 2.406 55 S HA -0.137 4.447 4.470 0.190 0.000 0.228 55 S C 0.791 175.051 174.600 -0.566 0.000 1.020 55 S CA 1.197 59.088 58.200 -0.515 0.000 0.965 55 S CB -0.497 62.457 63.200 -0.409 0.000 0.798 55 S HN 0.835 nan 8.310 nan 0.000 0.488 56 N N 0.578 118.631 118.700 -1.079 0.000 2.758 56 N HA -0.163 4.691 4.740 0.190 0.000 0.248 56 N C 0.629 175.947 175.510 -0.320 0.000 1.076 56 N CA 0.333 53.051 53.050 -0.552 0.000 0.696 56 N CB -0.938 37.380 38.487 -0.281 0.000 0.979 56 N HN 0.151 nan 8.380 nan 0.000 0.550 57 R N 0.626 120.918 120.500 -0.347 0.000 2.119 57 R HA -0.126 4.328 4.340 0.190 0.000 0.246 57 R C 1.017 177.249 176.300 -0.113 0.000 1.146 57 R CA 2.000 57.981 56.100 -0.198 0.000 0.962 57 R CB -0.366 29.826 30.300 -0.180 0.000 0.863 57 R HN 0.696 nan 8.270 nan 0.000 0.442 58 E N -0.447 119.704 120.200 -0.081 0.000 2.502 58 E HA 0.101 4.565 4.350 0.190 0.000 0.194 58 E C 0.685 177.267 176.600 -0.030 0.000 1.062 58 E CA 0.455 56.841 56.400 -0.023 0.000 0.867 58 E CB 0.131 29.853 29.700 0.038 0.000 0.888 58 E HN 0.416 nan 8.360 nan 0.000 0.510 59 G N 2.587 111.343 108.800 -0.073 0.000 2.305 59 G HA2 -0.354 3.720 3.960 0.190 0.000 0.287 59 G HA3 -0.354 3.720 3.960 0.190 0.000 0.287 59 G C 0.740 175.580 174.900 -0.100 0.000 1.036 59 G CA 1.078 46.127 45.100 -0.085 0.000 0.887 59 G HN 0.284 nan 8.290 nan 0.000 0.505 60 K N -1.428 118.898 120.400 -0.123 0.000 2.137 60 K HA 0.216 4.650 4.320 0.190 0.000 0.202 60 K C 1.208 177.589 176.600 -0.365 0.000 1.052 60 K CA 0.316 56.526 56.287 -0.128 0.000 0.961 60 K CB 0.046 32.593 32.500 0.079 0.000 0.741 60 K HN 0.289 nan 8.250 nan 0.000 0.452 61 L N 2.271 123.094 121.223 -0.667 0.000 2.417 61 L HA 0.171 4.625 4.340 0.190 0.000 0.268 61 L C -2.200 174.411 176.870 -0.431 0.000 1.158 61 L CA -2.722 51.540 54.840 -0.964 0.000 0.819 61 L CB -0.068 40.869 42.059 -1.870 0.000 1.112 61 L HN 0.017 nan 8.230 nan 0.000 0.458 62 P HA 0.126 nan 4.420 nan 0.000 0.263 62 P C -0.129 177.306 177.300 0.225 0.000 1.195 62 P CA -0.119 63.009 63.100 0.046 0.000 0.762 62 P CB 0.402 32.181 31.700 0.130 0.000 0.799 63 G N 2.560 111.436 108.800 0.126 0.000 2.410 63 G HA2 0.628 4.702 3.960 0.190 0.000 0.330 63 G HA3 0.628 4.702 3.960 0.190 0.000 0.330 63 G C -1.071 173.871 174.900 0.071 0.000 1.142 63 G CA -0.565 44.620 45.100 0.141 0.000 0.902 63 G HN 0.576 nan 8.290 nan 0.000 0.491 64 K N -0.106 120.316 120.400 0.036 0.000 2.557 64 K HA 0.431 4.865 4.320 0.190 0.000 0.261 64 K C -0.059 176.523 176.600 -0.030 0.000 0.932 64 K CA -0.617 55.666 56.287 -0.006 0.000 0.829 64 K CB 1.717 34.202 32.500 -0.024 0.000 1.358 64 K HN 0.770 nan 8.250 nan 0.000 0.430 65 S N 2.136 117.819 115.700 -0.029 0.000 2.546 65 S HA 0.296 4.880 4.470 0.190 0.000 0.290 65 S C 1.096 175.661 174.600 -0.058 0.000 1.290 65 S CA 1.255 59.433 58.200 -0.037 0.000 1.069 65 S CB 0.209 63.391 63.200 -0.029 0.000 0.846 65 S HN 1.331 nan 8.310 nan 0.000 0.495 66 G N 3.068 111.828 108.800 -0.067 0.000 2.205 66 G HA2 -0.319 3.755 3.960 0.190 0.000 0.261 66 G HA3 -0.319 3.755 3.960 0.190 0.000 0.261 66 G C 0.145 174.963 174.900 -0.137 0.000 0.980 66 G CA 0.417 45.464 45.100 -0.089 0.000 0.632 66 G HN 1.094 nan 8.290 nan 0.000 0.533 67 R N 0.938 121.344 120.500 -0.156 0.000 2.221 67 R HA 0.545 4.999 4.340 0.190 0.000 0.327 67 R C -0.316 175.818 176.300 -0.278 0.000 1.033 67 R CA 0.425 56.362 56.100 -0.272 0.000 0.887 67 R CB 0.818 30.922 30.300 -0.327 0.000 1.057 67 R HN 0.194 nan 8.270 nan 0.000 0.455 68 T N 3.767 118.121 114.554 -0.334 0.000 2.824 68 T HA 0.386 4.850 4.350 0.190 0.000 0.280 68 T C -1.076 173.380 174.700 -0.406 0.000 0.995 68 T CA -0.526 61.422 62.100 -0.254 0.000 1.009 68 T CB 0.409 69.172 68.868 -0.175 0.000 0.955 68 T HN 0.584 nan 8.240 nan 0.000 0.452 69 W N 3.876 125.092 121.300 -0.140 0.000 2.469 69 W HA 0.676 5.441 4.660 0.176 0.000 0.320 69 W C 0.735 177.141 176.519 -0.189 0.000 1.086 69 W CA -0.952 56.303 57.345 -0.150 0.000 1.211 69 W CB 1.320 30.768 29.460 -0.020 0.000 1.298 69 W HN 0.530 nan 8.180 nan 0.000 0.525 70 R N 1.345 121.735 120.500 -0.183 0.000 2.912 70 R HA 0.505 4.959 4.340 0.190 0.000 0.262 70 R C -0.611 175.548 176.300 -0.235 0.000 1.057 70 R CA -1.120 54.785 56.100 -0.325 0.000 0.981 70 R CB 2.328 32.209 30.300 -0.699 0.000 1.201 70 R HN 0.598 nan 8.270 nan 0.000 0.484 71 E N 0.208 120.410 120.200 0.004 0.000 2.359 71 E HA 0.813 5.277 4.350 0.190 0.000 0.266 71 E C -1.602 175.140 176.600 0.236 0.000 0.920 71 E CA -1.258 55.242 56.400 0.167 0.000 0.788 71 E CB 2.227 32.060 29.700 0.220 0.000 1.279 71 E HN 0.552 nan 8.360 nan 0.000 0.438 72 A N 1.592 124.542 122.820 0.217 0.000 2.574 72 A HA 0.456 4.890 4.320 0.190 0.000 0.297 72 A C -1.664 175.992 177.584 0.121 0.000 1.062 72 A CA -0.947 51.148 52.037 0.096 0.000 0.686 72 A CB 1.515 20.390 19.000 -0.208 0.000 1.285 72 A HN 0.627 nan 8.150 nan 0.000 0.403 73 D N 1.134 121.641 120.400 0.178 0.000 2.345 73 D HA 0.500 5.254 4.640 0.190 0.000 0.247 73 D C -0.056 176.308 176.300 0.107 0.000 1.108 73 D CA 0.481 54.549 54.000 0.114 0.000 0.894 73 D CB 0.692 41.523 40.800 0.051 0.000 1.203 73 D HN 0.284 nan 8.370 nan 0.000 0.430 74 I N 1.525 122.052 120.570 -0.071 0.000 2.530 74 I HA 0.211 4.495 4.170 0.190 0.000 0.297 74 I C 0.650 176.658 176.117 -0.182 0.000 1.011 74 I CA -0.733 60.411 61.300 -0.260 0.000 1.107 74 I CB 1.179 38.651 38.000 -0.879 0.000 1.285 74 I HN 0.556 nan 8.210 nan 0.000 0.436 75 N N 2.037 120.644 118.700 -0.155 0.000 2.741 75 N HA -0.298 4.556 4.740 0.190 0.000 0.251 75 N C -0.463 175.035 175.510 -0.021 0.000 1.112 75 N CA 0.549 53.547 53.050 -0.087 0.000 0.750 75 N CB -1.304 37.133 38.487 -0.084 0.000 1.119 75 N HN 0.582 nan 8.380 nan 0.000 0.561 76 Y N 1.168 121.406 120.300 -0.103 0.000 2.319 76 Y HA 0.303 4.966 4.550 0.188 0.000 0.328 76 Y C 1.629 177.472 175.900 -0.095 0.000 1.133 76 Y CA 1.034 59.084 58.100 -0.083 0.000 1.265 76 Y CB 0.882 39.288 38.460 -0.089 0.000 1.218 76 Y HN 0.192 nan 8.280 nan 0.000 0.508 77 T N -0.462 113.572 114.554 -0.867 0.000 3.115 77 T HA 0.333 4.797 4.350 0.190 0.000 0.256 77 T C 0.079 174.242 174.700 -0.894 0.000 0.970 77 T CA 0.444 62.144 62.100 -0.666 0.000 1.010 77 T CB -0.354 68.312 68.868 -0.336 0.000 1.151 77 T HN 0.712 nan 8.240 nan 0.000 0.479 78 S N -0.689 114.404 115.700 -1.011 0.000 2.615 78 S HA 0.667 5.251 4.470 0.190 0.000 0.268 78 S C 0.218 174.684 174.600 -0.224 0.000 1.146 78 S CA -0.011 57.877 58.200 -0.520 0.000 0.818 78 S CB 1.123 64.189 63.200 -0.224 0.000 1.111 78 S HN 1.826 nan 8.310 nan 0.000 0.465 79 G N 0.454 109.268 108.800 0.023 0.000 2.615 79 G HA2 0.001 4.075 3.960 0.190 0.000 0.218 79 G HA3 0.001 4.075 3.960 0.190 0.000 0.218 79 G C -0.590 174.418 174.900 0.179 0.000 1.339 79 G CA -0.376 44.774 45.100 0.082 0.000 0.884 79 G HN 1.193 nan 8.290 nan 0.000 0.559 80 F N 1.539 121.638 119.950 0.248 0.000 2.539 80 F HA 0.431 5.071 4.527 0.189 0.000 0.340 80 F C 1.889 177.887 175.800 0.330 0.000 1.185 80 F CA 0.295 58.456 58.000 0.267 0.000 1.333 80 F CB 0.419 39.529 39.000 0.184 0.000 1.152 80 F HN 0.464 nan 8.300 nan 0.000 0.602 81 R N 1.912 122.675 120.500 0.438 0.000 2.679 81 R HA 0.067 4.521 4.340 0.190 0.000 0.268 81 R C 0.416 176.901 176.300 0.309 0.000 1.044 81 R CA -0.198 56.082 56.100 0.299 0.000 1.105 81 R CB 0.094 30.504 30.300 0.183 0.000 0.989 81 R HN 0.791 nan 8.270 nan 0.000 0.447 82 N N -0.651 118.190 118.700 0.234 0.000 2.385 82 N HA 0.032 4.886 4.740 0.190 0.000 0.291 82 N C 0.045 175.529 175.510 -0.043 0.000 1.298 82 N CA -0.495 52.629 53.050 0.124 0.000 0.955 82 N CB 0.449 38.992 38.487 0.094 0.000 1.096 82 N HN 0.498 nan 8.380 nan 0.000 0.543 83 S N -2.152 113.417 115.700 -0.218 0.000 2.554 83 S HA 0.144 4.728 4.470 0.190 0.000 0.226 83 S C -0.767 173.568 174.600 -0.442 0.000 0.980 83 S CA -0.572 57.213 58.200 -0.691 0.000 0.939 83 S CB -0.191 62.645 63.200 -0.608 0.000 0.832 83 S HN 0.421 nan 8.310 nan 0.000 0.486 84 D N 2.947 123.232 120.400 -0.192 0.000 2.249 84 D HA 0.462 5.216 4.640 0.190 0.000 0.246 84 D C 0.065 176.330 176.300 -0.059 0.000 1.114 84 D CA -0.123 53.853 54.000 -0.040 0.000 0.854 84 D CB 0.877 41.685 40.800 0.014 0.000 1.132 84 D HN 0.177 nan 8.370 nan 0.000 0.461 85 R N 1.762 122.283 120.500 0.034 0.000 2.698 85 R HA 0.514 4.968 4.340 0.190 0.000 0.275 85 R C -0.566 175.922 176.300 0.314 0.000 1.001 85 R CA -0.863 55.283 56.100 0.076 0.000 0.896 85 R CB 2.187 32.469 30.300 -0.031 0.000 1.218 85 R HN 0.420 nan 8.270 nan 0.000 0.462 86 I N 2.674 123.419 120.570 0.291 0.000 2.353 86 I HA 0.272 4.556 4.170 0.190 0.000 0.293 86 I C -0.785 175.556 176.117 0.373 0.000 0.992 86 I CA -0.808 60.725 61.300 0.390 0.000 1.268 86 I CB 0.814 39.014 38.000 0.333 0.000 1.387 86 I HN 0.232 nan 8.210 nan 0.000 0.478 87 L N 8.835 130.300 121.223 0.403 0.000 2.305 87 L HA 0.421 4.875 4.340 0.190 0.000 0.284 87 L C -1.074 176.188 176.870 0.654 0.000 1.013 87 L CA -0.650 54.411 54.840 0.369 0.000 0.819 87 L CB 1.098 43.201 42.059 0.073 0.000 1.227 87 L HN 0.536 nan 8.230 nan 0.000 0.417 88 Y N 0.631 121.230 120.300 0.500 0.000 2.442 88 Y HA 0.698 5.366 4.550 0.196 0.000 0.344 88 Y C 0.107 176.029 175.900 0.037 0.000 0.976 88 Y CA -1.414 56.905 58.100 0.364 0.000 1.040 88 Y CB 1.178 39.815 38.460 0.295 0.000 1.228 88 Y HN 0.559 nan 8.280 nan 0.000 0.451 89 S N 0.629 116.088 115.700 -0.401 0.000 2.693 89 S HA 0.319 4.903 4.470 0.190 0.000 0.276 89 S C 0.824 174.924 174.600 -0.832 0.000 1.192 89 S CA -0.139 57.446 58.200 -1.025 0.000 0.994 89 S CB 1.184 63.492 63.200 -1.487 0.000 1.012 89 S HN 0.984 nan 8.310 nan 0.000 0.550 90 S N -0.173 115.021 115.700 -0.843 0.000 2.515 90 S HA -0.072 4.512 4.470 0.190 0.000 0.231 90 S C 0.706 174.657 174.600 -1.081 0.000 0.987 90 S CA 0.661 58.309 58.200 -0.919 0.000 0.936 90 S CB -0.691 62.179 63.200 -0.549 0.000 0.766 90 S HN 0.881 nan 8.310 nan 0.000 0.528 91 D N -0.621 119.312 120.400 -0.779 0.000 2.388 91 D HA 0.045 4.799 4.640 0.190 0.000 0.221 91 D C -0.273 175.867 176.300 -0.267 0.000 1.133 91 D CA -0.656 53.038 54.000 -0.509 0.000 0.831 91 D CB -1.194 39.455 40.800 -0.251 0.000 0.962 91 D HN 0.624 nan 8.370 nan 0.000 0.502 92 W N -0.631 120.647 121.300 -0.037 0.000 3.653 92 W HA -0.215 4.477 4.660 0.053 0.000 0.339 92 W C -0.646 175.915 176.519 0.071 0.000 1.296 92 W CA -0.769 56.606 57.345 0.051 0.000 0.693 92 W CB -2.112 27.390 29.460 0.068 0.000 2.388 92 W HN -0.004 nan 8.180 nan 0.000 1.300 93 L N 1.824 123.147 121.223 0.167 0.000 2.410 93 L HA 0.269 4.723 4.340 0.190 0.000 0.273 93 L C 0.721 177.839 176.870 0.412 0.000 1.152 93 L CA -0.012 54.985 54.840 0.262 0.000 0.855 93 L CB 0.125 42.382 42.059 0.330 0.000 1.129 93 L HN -0.042 nan 8.230 nan 0.000 0.463 94 I N 5.009 125.761 120.570 0.303 0.000 2.418 94 I HA 0.290 4.574 4.170 0.190 0.000 0.287 94 I C -0.612 175.594 176.117 0.148 0.000 1.008 94 I CA -0.608 60.895 61.300 0.338 0.000 1.104 94 I CB 1.104 39.247 38.000 0.238 0.000 1.264 94 I HN 0.413 nan 8.210 nan 0.000 0.438 95 Y N 4.654 125.127 120.300 0.289 0.000 2.549 95 Y HA 0.545 5.210 4.550 0.192 0.000 0.339 95 Y C 0.289 176.308 175.900 0.199 0.000 1.053 95 Y CA -0.793 57.420 58.100 0.188 0.000 1.105 95 Y CB 2.183 40.698 38.460 0.092 0.000 1.258 95 Y HN 0.482 nan 8.280 nan 0.000 0.478 96 K N -0.232 120.319 120.400 0.252 0.000 2.385 96 K HA 0.805 5.239 4.320 0.190 0.000 0.248 96 K C -1.314 175.332 176.600 0.078 0.000 0.955 96 K CA -0.743 55.617 56.287 0.121 0.000 0.816 96 K CB 2.371 34.647 32.500 -0.374 0.000 1.250 96 K HN 0.589 nan 8.250 nan 0.000 0.434 97 T N 0.094 114.664 114.554 0.027 0.000 2.912 97 T HA 0.326 4.790 4.350 0.190 0.000 0.299 97 T C -0.157 174.464 174.700 -0.130 0.000 1.052 97 T CA -0.429 61.554 62.100 -0.195 0.000 0.996 97 T CB 1.481 70.042 68.868 -0.511 0.000 1.070 97 T HN 0.786 nan 8.240 nan 0.000 0.465 98 T N -0.202 114.253 114.554 -0.166 0.000 3.145 98 T HA 0.277 4.741 4.350 0.190 0.000 0.281 98 T C 0.011 174.609 174.700 -0.169 0.000 1.003 98 T CA -0.133 61.903 62.100 -0.107 0.000 0.901 98 T CB -0.142 68.695 68.868 -0.052 0.000 1.112 98 T HN 0.636 nan 8.240 nan 0.000 0.535 99 D N -0.333 119.928 120.400 -0.231 0.000 2.837 99 D HA 0.127 4.881 4.640 0.190 0.000 0.340 99 D C -0.140 176.090 176.300 -0.116 0.000 1.451 99 D CA -0.740 53.167 54.000 -0.155 0.000 0.798 99 D CB -1.387 39.349 40.800 -0.108 0.000 1.169 99 D HN 0.464 nan 8.370 nan 0.000 0.449 100 H N -0.073 118.842 119.070 -0.259 0.000 2.748 100 H HA -0.245 4.426 4.556 0.192 0.000 0.322 100 H C -0.519 174.716 175.328 -0.156 0.000 1.208 100 H CA 0.749 56.622 56.048 -0.292 0.000 1.151 100 H CB -1.993 27.741 29.762 -0.046 0.000 1.505 100 H HN 0.265 nan 8.280 nan 0.000 0.429 101 Y N -3.346 116.884 120.300 -0.118 0.000 4.272 101 Y HA -0.390 4.271 4.550 0.185 0.000 0.232 101 Y C 1.581 177.304 175.900 -0.294 0.000 1.149 101 Y CA 1.195 59.135 58.100 -0.266 0.000 1.961 101 Y CB -2.152 36.423 38.460 0.192 0.000 1.611 101 Y HN 0.615 nan 8.280 nan 0.000 0.682 102 Q N -0.716 118.969 119.800 -0.192 0.000 2.165 102 Q HA 0.098 4.552 4.340 0.190 0.000 0.197 102 Q C 0.516 176.394 176.000 -0.204 0.000 0.952 102 Q CA 1.462 57.206 55.803 -0.099 0.000 0.848 102 Q CB 0.408 29.123 28.738 -0.039 0.000 0.931 102 Q HN 0.384 nan 8.270 nan 0.000 0.470 103 T N 0.541 114.868 114.554 -0.378 0.000 2.841 103 T HA 0.544 5.008 4.350 0.190 0.000 0.283 103 T C -1.187 173.188 174.700 -0.541 0.000 1.000 103 T CA -0.450 61.472 62.100 -0.297 0.000 0.977 103 T CB 0.818 69.597 68.868 -0.148 0.000 0.979 103 T HN -0.079 nan 8.240 nan 0.000 0.446 104 F N 1.726 121.674 119.950 -0.003 0.000 2.540 104 F HA 0.642 5.281 4.527 0.187 0.000 0.317 104 F C 0.706 176.571 175.800 0.107 0.000 1.104 104 F CA -0.825 57.192 58.000 0.027 0.000 0.913 104 F CB 2.284 41.254 39.000 -0.051 0.000 1.170 104 F HN 0.536 nan 8.300 nan 0.000 0.450 105 T N -0.902 113.833 114.554 0.302 0.000 2.906 105 T HA 0.437 4.901 4.350 0.190 0.000 0.295 105 T C -0.933 173.822 174.700 0.092 0.000 1.061 105 T CA -1.180 61.042 62.100 0.204 0.000 1.000 105 T CB 2.016 70.910 68.868 0.043 0.000 1.103 105 T HN 0.627 nan 8.240 nan 0.000 0.486 106 K N 1.548 121.867 120.400 -0.135 0.000 2.298 106 K HA 0.394 4.828 4.320 0.190 0.000 0.280 106 K C 0.664 177.101 176.600 -0.270 0.000 1.032 106 K CA -0.489 55.463 56.287 -0.558 0.000 0.958 106 K CB 0.290 32.494 32.500 -0.493 0.000 0.978 106 K HN 0.760 nan 8.250 nan 0.000 0.472 107 I N -0.105 120.324 120.570 -0.236 0.000 4.456 107 I HA 0.284 4.568 4.170 0.190 0.000 0.329 107 I C 0.162 176.242 176.117 -0.062 0.000 1.313 107 I CA -0.638 60.597 61.300 -0.109 0.000 1.205 107 I CB 0.425 38.384 38.000 -0.067 0.000 1.179 107 I HN 0.297 nan 8.210 nan 0.000 0.419 108 R N 0.000 120.460 120.500 -0.067 0.000 2.786 108 R HA 0.000 4.454 4.340 0.190 0.000 0.208 108 R CA 0.000 56.091 56.100 -0.014 0.000 0.921 108 R CB 0.000 30.326 30.300 0.043 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535