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 1id3_1_C DATA FIRST_RESID 16 DATA SEQUENCE QSRSAKAGLT FPVGRVHRLL RRGNYAQRIG SGAPVYLTAV LEYLAAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAIRNDDELN KLLGNVTIAQ GGVLPNIHQN DATA SEQUENCE LLPKKSAKAT 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 16 Q HA 0.000 nan 4.340 nan 0.000 0.214 16 Q C 0.000 176.003 176.000 0.005 0.000 1.003 16 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 16 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 17 S N 2.082 117.787 115.700 0.008 0.000 2.616 17 S HA 0.425 4.896 4.470 0.000 0.000 0.277 17 S C 0.738 175.345 174.600 0.011 0.000 1.234 17 S CA -0.594 57.611 58.200 0.010 0.000 1.028 17 S CB 1.584 64.792 63.200 0.013 0.000 0.988 17 S HN 0.798 nan 8.310 nan 0.000 0.522 18 R N 1.370 121.875 120.500 0.009 0.000 2.117 18 R HA -0.106 4.234 4.340 0.000 0.000 0.243 18 R C 2.373 178.686 176.300 0.021 0.000 1.143 18 R CA 1.757 57.862 56.100 0.009 0.000 0.968 18 R CB -0.824 29.477 30.300 0.001 0.000 0.863 18 R HN 0.740 nan 8.270 nan 0.000 0.444 19 S N 0.902 116.621 115.700 0.031 0.000 2.353 19 S HA -0.208 4.262 4.470 0.000 0.000 0.222 19 S C 2.150 176.771 174.600 0.035 0.000 1.035 19 S CA 1.429 59.657 58.200 0.045 0.000 1.025 19 S CB -0.319 62.912 63.200 0.051 0.000 0.902 19 S HN 0.519 nan 8.310 nan 0.000 0.440 20 A N 1.941 124.777 122.820 0.026 0.000 1.858 20 A HA -0.106 4.214 4.320 0.000 0.000 0.216 20 A C 1.864 179.457 177.584 0.015 0.000 1.190 20 A CA 1.421 53.470 52.037 0.020 0.000 0.617 20 A CB -0.551 18.458 19.000 0.015 0.000 0.827 20 A HN 0.475 nan 8.150 nan 0.000 0.443 21 K N -0.427 119.981 120.400 0.012 0.000 2.640 21 K HA 0.046 4.366 4.320 0.000 0.000 0.193 21 K C 1.055 177.660 176.600 0.009 0.000 1.036 21 K CA 0.559 56.851 56.287 0.008 0.000 0.962 21 K CB -0.228 32.275 32.500 0.004 0.000 0.791 21 K HN 0.492 nan 8.250 nan 0.000 0.491 22 A N -0.800 122.027 122.820 0.013 0.000 2.474 22 A HA 0.353 4.673 4.320 0.000 0.000 0.221 22 A C 1.179 178.767 177.584 0.007 0.000 1.298 22 A CA 0.366 52.409 52.037 0.010 0.000 1.008 22 A CB 0.572 19.582 19.000 0.016 0.000 1.217 22 A HN 0.246 nan 8.150 nan 0.000 0.553 23 G N -0.269 108.539 108.800 0.013 0.000 2.143 23 G HA2 -0.189 3.771 3.960 0.000 0.000 0.249 23 G HA3 -0.189 3.771 3.960 0.000 0.000 0.249 23 G C 0.027 174.940 174.900 0.021 0.000 0.981 23 G CA 0.417 45.524 45.100 0.012 0.000 0.665 23 G HN 0.555 nan 8.290 nan 0.000 0.528 24 L N -0.275 120.969 121.223 0.035 0.000 2.360 24 L HA 0.635 4.975 4.340 0.000 0.000 0.271 24 L C 1.439 178.368 176.870 0.100 0.000 1.057 24 L CA -0.413 54.465 54.840 0.063 0.000 0.803 24 L CB 1.563 43.666 42.059 0.072 0.000 1.207 24 L HN 0.040 nan 8.230 nan 0.000 0.445 25 T N 0.088 114.738 114.554 0.160 0.000 3.022 25 T HA 0.229 4.579 4.350 0.000 0.000 0.250 25 T C 0.145 175.004 174.700 0.264 0.000 1.060 25 T CA 0.139 62.346 62.100 0.179 0.000 1.013 25 T CB -0.053 68.925 68.868 0.185 0.000 0.982 25 T HN 0.075 nan 8.240 nan 0.000 0.508 26 F N 3.496 123.453 119.950 0.011 0.000 2.384 26 F HA 0.325 4.852 4.527 -0.000 0.000 0.338 26 F C -1.920 173.891 175.800 0.018 0.000 1.103 26 F CA -3.220 54.789 58.000 0.014 0.000 1.157 26 F CB 0.673 39.682 39.000 0.015 0.000 1.167 26 F HN -0.133 nan 8.300 nan 0.000 0.529 27 P HA -0.029 nan 4.420 nan 0.000 0.257 27 P C 0.780 178.132 177.300 0.087 0.000 1.359 27 P CA 0.416 63.538 63.100 0.036 0.000 1.239 27 P CB 0.211 31.893 31.700 -0.029 0.000 1.549 28 V N 3.940 123.911 119.914 0.095 0.000 2.392 28 V HA -0.208 3.912 4.120 0.000 0.000 0.249 28 V C 2.779 178.935 176.094 0.103 0.000 1.059 28 V CA 2.584 64.943 62.300 0.099 0.000 1.051 28 V CB -1.550 30.316 31.823 0.071 0.000 0.658 28 V HN 0.511 nan 8.190 nan 0.000 0.455 29 G N -0.045 108.802 108.800 0.078 0.000 2.545 29 G HA2 -0.364 3.596 3.960 0.000 0.000 0.217 29 G HA3 -0.364 3.596 3.960 0.000 0.000 0.217 29 G C 1.590 176.558 174.900 0.114 0.000 1.218 29 G CA 1.298 46.450 45.100 0.088 0.000 0.787 29 G HN 0.427 nan 8.290 nan 0.000 0.571 30 R N -0.117 120.428 120.500 0.075 0.000 2.154 30 R HA -0.143 4.197 4.340 0.000 0.000 0.236 30 R C 2.742 179.092 176.300 0.084 0.000 1.121 30 R CA 2.245 58.382 56.100 0.062 0.000 0.915 30 R CB -1.081 29.238 30.300 0.030 0.000 0.856 30 R HN 0.180 nan 8.270 nan 0.000 0.431 31 V N 0.385 120.357 119.914 0.098 0.000 2.313 31 V HA -0.342 3.778 4.120 0.000 0.000 0.253 31 V C 2.263 178.425 176.094 0.113 0.000 1.070 31 V CA 2.452 64.815 62.300 0.106 0.000 1.057 31 V CB -0.880 31.017 31.823 0.124 0.000 0.653 31 V HN 0.557 nan 8.190 nan 0.000 0.450 32 H N 0.335 119.439 119.070 0.056 0.000 2.290 32 H HA -0.183 4.373 4.556 -0.000 0.000 0.298 32 H C 2.470 177.834 175.328 0.060 0.000 1.087 32 H CA 2.495 58.575 56.048 0.054 0.000 1.291 32 H CB -0.177 29.612 29.762 0.045 0.000 1.369 32 H HN 0.305 nan 8.280 nan 0.000 0.492 33 R N 0.015 120.510 120.500 -0.008 0.000 2.088 33 R HA -0.126 4.214 4.340 0.000 0.000 0.232 33 R C 2.535 178.817 176.300 -0.030 0.000 1.136 33 R CA 1.799 57.871 56.100 -0.047 0.000 0.926 33 R CB -0.555 29.759 30.300 0.023 0.000 0.837 33 R HN 0.392 nan 8.270 nan 0.000 0.429 34 L N 0.859 122.097 121.223 0.024 0.000 2.054 34 L HA -0.314 4.026 4.340 0.000 0.000 0.220 34 L C 2.608 179.551 176.870 0.122 0.000 1.081 34 L CA 1.659 56.539 54.840 0.066 0.000 0.780 34 L CB -0.535 41.574 42.059 0.083 0.000 0.893 34 L HN 0.384 nan 8.230 nan 0.000 0.438 35 L N -1.063 120.217 121.223 0.095 0.000 2.042 35 L HA -0.235 4.105 4.340 0.000 0.000 0.210 35 L C 2.884 179.842 176.870 0.147 0.000 1.076 35 L CA 1.306 56.249 54.840 0.173 0.000 0.749 35 L CB -0.414 41.663 42.059 0.030 0.000 0.893 35 L HN 0.283 nan 8.230 nan 0.000 0.432 36 R N 0.143 120.619 120.500 -0.041 0.000 2.064 36 R HA -0.088 4.252 4.340 0.000 0.000 0.228 36 R C 1.358 177.637 176.300 -0.035 0.000 1.144 36 R CA 1.010 57.070 56.100 -0.066 0.000 0.932 36 R CB -0.309 29.906 30.300 -0.142 0.000 0.833 36 R HN 0.283 nan 8.270 nan 0.000 0.429 37 R N 0.845 121.325 120.500 -0.033 0.000 4.464 37 R HA 0.075 4.415 4.340 0.000 0.000 0.229 37 R C 0.790 177.054 176.300 -0.060 0.000 1.916 37 R CA 0.078 56.152 56.100 -0.042 0.000 1.601 37 R CB 0.299 30.584 30.300 -0.026 0.000 1.315 37 R HN 0.380 nan 8.270 nan 0.000 0.725 38 G N -0.035 108.695 108.800 -0.116 0.000 2.989 38 G HA2 -0.019 3.941 3.960 0.000 0.000 0.221 38 G HA3 -0.019 3.941 3.960 0.000 0.000 0.221 38 G C -0.173 174.273 174.900 -0.757 0.000 1.050 38 G CA -0.470 44.442 45.100 -0.312 0.000 0.913 38 G HN 0.481 nan 8.290 nan 0.000 0.587 39 N N -0.603 117.813 118.700 -0.473 0.000 2.573 39 N HA -0.190 4.550 4.740 0.000 0.000 0.275 39 N C -0.242 174.943 175.510 -0.541 0.000 1.208 39 N CA 0.481 53.293 53.050 -0.396 0.000 0.688 39 N CB -0.940 37.367 38.487 -0.299 0.000 0.882 39 N HN 0.533 nan 8.380 nan 0.000 0.548 40 Y N -0.887 119.407 120.300 -0.010 0.000 2.652 40 Y HA 0.554 5.105 4.550 0.001 0.000 0.274 40 Y C 0.989 176.885 175.900 -0.005 0.000 1.148 40 Y CA 0.231 58.327 58.100 -0.006 0.000 1.219 40 Y CB 0.748 39.206 38.460 -0.004 0.000 1.337 40 Y HN 0.452 nan 8.280 nan 0.000 0.490 41 A N -0.185 122.720 122.820 0.143 0.000 2.594 41 A HA 0.331 4.651 4.320 0.000 0.000 0.291 41 A C 0.178 177.789 177.584 0.044 0.000 1.105 41 A CA -0.540 51.544 52.037 0.078 0.000 0.694 41 A CB 1.443 20.488 19.000 0.076 0.000 1.291 41 A HN 0.116 nan 8.150 nan 0.000 0.410 42 Q N -0.298 119.519 119.800 0.029 0.000 2.020 42 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 42 Q C 0.420 176.433 176.000 0.022 0.000 0.982 42 Q CA 1.394 57.208 55.803 0.017 0.000 0.838 42 Q CB 0.056 28.803 28.738 0.014 0.000 0.899 42 Q HN 0.648 nan 8.270 nan 0.000 0.423 43 R N -0.566 119.952 120.500 0.029 0.000 2.873 43 R HA 0.612 4.952 4.340 0.000 0.000 0.264 43 R C -0.923 175.404 176.300 0.047 0.000 1.026 43 R CA -0.631 55.490 56.100 0.036 0.000 1.002 43 R CB 1.665 31.986 30.300 0.034 0.000 1.174 43 R HN 0.084 nan 8.270 nan 0.000 0.488 44 I N 1.203 121.811 120.570 0.063 0.000 2.476 44 I HA 0.233 4.403 4.170 0.000 0.000 0.281 44 I C 0.360 176.552 176.117 0.125 0.000 1.040 44 I CA -0.549 60.800 61.300 0.082 0.000 1.094 44 I CB 1.968 39.999 38.000 0.053 0.000 1.219 44 I HN 0.743 nan 8.210 nan 0.000 0.450 45 G N 3.323 112.171 108.800 0.080 0.000 2.349 45 G HA2 -0.030 3.930 3.960 0.000 0.000 0.232 45 G HA3 -0.030 3.930 3.960 0.000 0.000 0.232 45 G C 1.166 176.123 174.900 0.095 0.000 1.240 45 G CA 0.365 45.504 45.100 0.065 0.000 0.870 45 G HN 0.809 nan 8.290 nan 0.000 0.528 46 S N 1.572 117.303 115.700 0.052 0.000 2.399 46 S HA -0.080 4.390 4.470 0.000 0.000 0.231 46 S C 2.307 176.905 174.600 -0.002 0.000 1.022 46 S CA 1.431 59.628 58.200 -0.004 0.000 0.983 46 S CB -0.256 62.926 63.200 -0.031 0.000 0.803 46 S HN 0.934 nan 8.310 nan 0.000 0.480 47 G N 0.814 109.628 108.800 0.023 0.000 2.551 47 G HA2 0.345 4.305 3.960 0.000 0.000 0.216 47 G HA3 0.345 4.305 3.960 0.000 0.000 0.216 47 G C 1.567 176.515 174.900 0.081 0.000 1.137 47 G CA 0.471 45.596 45.100 0.041 0.000 0.798 47 G HN 0.715 nan 8.290 nan 0.000 0.536 48 A N 2.373 125.234 122.820 0.069 0.000 1.869 48 A HA -0.074 4.246 4.320 0.000 0.000 0.218 48 A C 0.998 178.665 177.584 0.139 0.000 1.203 48 A CA 2.156 54.241 52.037 0.080 0.000 0.638 48 A CB -1.400 17.632 19.000 0.054 0.000 0.831 48 A HN 0.389 nan 8.150 nan 0.000 0.450 49 P HA -0.125 nan 4.420 nan 0.000 0.218 49 P C 1.560 178.943 177.300 0.138 0.000 1.146 49 P CA 1.747 64.951 63.100 0.173 0.000 0.813 49 P CB -0.250 31.621 31.700 0.285 0.000 0.778 50 V N -0.535 119.452 119.914 0.120 0.000 2.239 50 V HA -0.243 3.877 4.120 0.000 0.000 0.242 50 V C 2.618 178.780 176.094 0.113 0.000 1.038 50 V CA 1.749 64.108 62.300 0.097 0.000 1.002 50 V CB -1.758 30.111 31.823 0.077 0.000 0.641 50 V HN -0.058 nan 8.190 nan 0.000 0.449 51 Y N 0.190 120.498 120.300 0.013 0.000 2.173 51 Y HA -0.326 4.224 4.550 0.000 0.000 0.282 51 Y C 2.265 178.167 175.900 0.002 0.000 1.192 51 Y CA 2.185 60.286 58.100 0.002 0.000 1.176 51 Y CB -0.114 38.345 38.460 -0.002 0.000 0.969 51 Y HN 0.231 nan 8.280 nan 0.000 0.519 52 L N -0.733 120.611 121.223 0.201 0.000 2.068 52 L HA -0.117 4.223 4.340 0.000 0.000 0.204 52 L C 2.260 179.160 176.870 0.050 0.000 1.076 52 L CA 2.459 57.371 54.840 0.120 0.000 0.753 52 L CB -1.199 40.923 42.059 0.105 0.000 0.910 52 L HN 0.155 nan 8.230 nan 0.000 0.439 53 T N 0.171 114.769 114.554 0.073 0.000 2.803 53 T HA -0.183 4.167 4.350 0.000 0.000 0.269 53 T C 1.875 176.568 174.700 -0.011 0.000 1.052 53 T CA 1.297 63.448 62.100 0.085 0.000 1.136 53 T CB -0.525 68.421 68.868 0.130 0.000 0.864 53 T HN 0.518 nan 8.240 nan 0.000 0.467 54 A N 0.882 123.666 122.820 -0.059 0.000 1.872 54 A HA 0.011 4.331 4.320 0.000 0.000 0.214 54 A C 2.592 180.090 177.584 -0.144 0.000 1.187 54 A CA 1.092 53.054 52.037 -0.126 0.000 0.614 54 A CB -0.976 17.912 19.000 -0.187 0.000 0.826 54 A HN 0.337 nan 8.150 nan 0.000 0.442 55 V N 0.288 120.112 119.914 -0.150 0.000 2.332 55 V HA -0.267 3.853 4.120 0.000 0.000 0.248 55 V C 2.572 178.642 176.094 -0.041 0.000 1.055 55 V CA 2.014 64.268 62.300 -0.076 0.000 1.038 55 V CB -0.697 31.096 31.823 -0.050 0.000 0.651 55 V HN 0.560 nan 8.190 nan 0.000 0.450 56 L N -0.441 120.729 121.223 -0.087 0.000 2.093 56 L HA -0.185 4.155 4.340 0.000 0.000 0.208 56 L C 2.540 179.144 176.870 -0.444 0.000 1.085 56 L CA 1.818 56.571 54.840 -0.146 0.000 0.755 56 L CB -0.489 41.559 42.059 -0.018 0.000 0.904 56 L HN 0.433 nan 8.230 nan 0.000 0.435 57 E N -0.271 119.551 120.200 -0.629 0.000 2.031 57 E HA -0.290 4.060 4.350 0.000 0.000 0.193 57 E C 2.173 178.522 176.600 -0.418 0.000 0.994 57 E CA 1.355 57.192 56.400 -0.939 0.000 0.800 57 E CB -0.239 29.098 29.700 -0.605 0.000 0.752 57 E HN 0.349 nan 8.360 nan 0.000 0.447 58 Y N 1.547 121.659 120.300 -0.314 0.000 2.002 58 Y HA -0.339 4.211 4.550 -0.000 0.000 0.268 58 Y C 1.970 177.770 175.900 -0.166 0.000 1.177 58 Y CA 2.241 60.221 58.100 -0.200 0.000 1.111 58 Y CB -0.851 37.510 38.460 -0.164 0.000 0.952 58 Y HN 0.082 nan 8.280 nan 0.000 0.491 59 L N -0.058 120.883 121.223 -0.471 0.000 2.013 59 L HA -0.321 4.019 4.340 0.000 0.000 0.212 59 L C 2.838 179.500 176.870 -0.346 0.000 1.073 59 L CA 1.559 56.104 54.840 -0.491 0.000 0.753 59 L CB -1.202 40.728 42.059 -0.215 0.000 0.890 59 L HN 0.431 nan 8.230 nan 0.000 0.432 60 A N -0.233 122.426 122.820 -0.268 0.000 1.917 60 A HA -0.234 4.086 4.320 0.000 0.000 0.219 60 A C 2.488 179.987 177.584 -0.142 0.000 1.182 60 A CA 2.076 54.020 52.037 -0.156 0.000 0.633 60 A CB -0.734 18.185 19.000 -0.135 0.000 0.819 60 A HN 0.459 nan 8.150 nan 0.000 0.448 61 A N -0.517 122.183 122.820 -0.199 0.000 1.872 61 A HA -0.041 4.279 4.320 0.000 0.000 0.214 61 A C 1.943 179.426 177.584 -0.168 0.000 1.187 61 A CA 1.946 53.902 52.037 -0.136 0.000 0.614 61 A CB -0.511 18.427 19.000 -0.102 0.000 0.826 61 A HN 0.527 nan 8.150 nan 0.000 0.442 62 E N 0.509 120.520 120.200 -0.315 0.000 2.065 62 E HA -0.233 4.117 4.350 0.000 0.000 0.201 62 E C 1.740 178.235 176.600 -0.174 0.000 1.016 62 E CA 1.930 58.147 56.400 -0.305 0.000 0.818 62 E CB -0.464 28.897 29.700 -0.565 0.000 0.749 62 E HN 0.592 nan 8.360 nan 0.000 0.453 63 I N -0.395 120.077 120.570 -0.163 0.000 2.202 63 I HA -0.229 3.941 4.170 0.000 0.000 0.242 63 I C 2.212 178.296 176.117 -0.056 0.000 1.091 63 I CA 1.021 62.267 61.300 -0.090 0.000 1.368 63 I CB -0.079 37.877 38.000 -0.072 0.000 1.058 63 I HN 0.208 nan 8.210 nan 0.000 0.410 64 L N 0.662 121.852 121.223 -0.054 0.000 2.081 64 L HA -0.260 4.080 4.340 0.000 0.000 0.212 64 L C 2.662 179.516 176.870 -0.026 0.000 1.080 64 L CA 1.299 56.124 54.840 -0.024 0.000 0.754 64 L CB -0.682 41.369 42.059 -0.013 0.000 0.893 64 L HN 0.362 nan 8.230 nan 0.000 0.433 65 E N 0.340 120.515 120.200 -0.042 0.000 2.017 65 E HA -0.185 4.165 4.350 0.000 0.000 0.193 65 E C 2.287 178.867 176.600 -0.033 0.000 0.997 65 E CA 1.355 57.734 56.400 -0.035 0.000 0.804 65 E CB -0.210 29.466 29.700 -0.040 0.000 0.757 65 E HN 0.458 nan 8.360 nan 0.000 0.448 66 L N 0.186 121.387 121.223 -0.037 0.000 2.201 66 L HA -0.131 4.209 4.340 0.000 0.000 0.212 66 L C 2.540 179.395 176.870 -0.024 0.000 1.105 66 L CA 0.902 55.724 54.840 -0.030 0.000 0.775 66 L CB -0.486 41.555 42.059 -0.030 0.000 0.913 66 L HN 0.062 nan 8.230 nan 0.000 0.440 67 A N 0.637 123.447 122.820 -0.015 0.000 1.855 67 A HA -0.076 4.244 4.320 0.000 0.000 0.215 67 A C 2.448 180.018 177.584 -0.024 0.000 1.191 67 A CA 1.605 53.647 52.037 0.008 0.000 0.613 67 A CB -1.315 17.701 19.000 0.026 0.000 0.829 67 A HN 0.388 nan 8.150 nan 0.000 0.442 68 G N 0.274 109.055 108.800 -0.032 0.000 2.491 68 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 68 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 68 G C 1.406 176.243 174.900 -0.106 0.000 1.180 68 G CA 1.176 46.238 45.100 -0.063 0.000 0.774 68 G HN 0.523 nan 8.290 nan 0.000 0.562 69 N N 1.406 120.062 118.700 -0.073 0.000 2.091 69 N HA -0.205 4.535 4.740 0.000 0.000 0.193 69 N C 2.467 177.913 175.510 -0.107 0.000 1.021 69 N CA 1.644 54.650 53.050 -0.073 0.000 0.862 69 N CB -0.604 37.855 38.487 -0.047 0.000 1.018 69 N HN 0.357 nan 8.380 nan 0.000 0.429 70 A N 0.879 123.629 122.820 -0.117 0.000 1.902 70 A HA 0.049 4.369 4.320 0.000 0.000 0.217 70 A C 2.426 179.796 177.584 -0.357 0.000 1.181 70 A CA 1.937 53.889 52.037 -0.142 0.000 0.623 70 A CB -0.770 18.203 19.000 -0.045 0.000 0.818 70 A HN 0.351 nan 8.150 nan 0.000 0.443 71 A N 0.060 122.497 122.820 -0.638 0.000 1.858 71 A HA -0.171 4.149 4.320 0.000 0.000 0.216 71 A C 2.201 179.575 177.584 -0.350 0.000 1.190 71 A CA 1.605 53.077 52.037 -0.942 0.000 0.617 71 A CB -0.557 18.049 19.000 -0.657 0.000 0.827 71 A HN 0.553 nan 8.150 nan 0.000 0.443 72 R N -0.162 120.211 120.500 -0.212 0.000 2.136 72 R HA -0.229 4.112 4.340 0.000 0.000 0.242 72 R C 1.829 178.073 176.300 -0.092 0.000 1.131 72 R CA 2.052 58.084 56.100 -0.113 0.000 0.937 72 R CB -0.818 29.433 30.300 -0.081 0.000 0.863 72 R HN 0.528 nan 8.270 nan 0.000 0.435 73 D N 0.083 120.428 120.400 -0.092 0.000 2.190 73 D HA -0.119 4.521 4.640 0.000 0.000 0.200 73 D C 0.886 177.159 176.300 -0.045 0.000 0.992 73 D CA 1.012 54.978 54.000 -0.058 0.000 0.854 73 D CB -0.154 40.618 40.800 -0.048 0.000 0.936 73 D HN 0.212 nan 8.370 nan 0.000 0.462 74 N N 0.434 119.097 118.700 -0.063 0.000 2.322 74 N HA 0.022 4.762 4.740 0.000 0.000 0.216 74 N C -0.025 175.482 175.510 -0.006 0.000 1.144 74 N CA 0.198 53.240 53.050 -0.014 0.000 0.830 74 N CB 0.694 39.201 38.487 0.035 0.000 1.034 74 N HN -0.010 nan 8.380 nan 0.000 0.484 75 K N -0.596 119.789 120.400 -0.024 0.000 3.349 75 K HA -0.196 4.124 4.320 0.000 0.000 0.310 75 K C -0.317 176.279 176.600 -0.006 0.000 1.267 75 K CA 1.067 57.347 56.287 -0.013 0.000 0.920 75 K CB -1.281 31.219 32.500 0.000 0.000 1.240 75 K HN 0.351 nan 8.250 nan 0.000 0.453 76 K N -1.043 119.349 120.400 -0.014 0.000 2.139 76 K HA 0.426 4.746 4.320 0.000 0.000 0.243 76 K C 0.863 177.458 176.600 -0.008 0.000 0.983 76 K CA -0.483 55.813 56.287 0.015 0.000 0.890 76 K CB 1.533 34.091 32.500 0.097 0.000 1.090 76 K HN -0.084 nan 8.250 nan 0.000 0.445 77 T N 0.057 114.624 114.554 0.022 0.000 2.971 77 T HA 0.055 4.405 4.350 0.000 0.000 0.252 77 T C 0.050 174.772 174.700 0.037 0.000 1.022 77 T CA 0.226 62.334 62.100 0.013 0.000 0.980 77 T CB 0.230 69.105 68.868 0.011 0.000 1.044 77 T HN 0.320 nan 8.240 nan 0.000 0.501 78 R N 1.919 122.466 120.500 0.078 0.000 2.246 78 R HA 0.434 4.774 4.340 0.000 0.000 0.332 78 R C -0.682 175.728 176.300 0.183 0.000 0.974 78 R CA -0.462 55.694 56.100 0.093 0.000 0.837 78 R CB 0.256 30.594 30.300 0.064 0.000 1.145 78 R HN 0.292 nan 8.270 nan 0.000 0.467 79 I N 7.514 128.190 120.570 0.177 0.000 2.664 79 I HA -0.021 4.149 4.170 0.000 0.000 0.284 79 I C 0.807 177.014 176.117 0.151 0.000 1.154 79 I CA 0.553 62.036 61.300 0.306 0.000 1.402 79 I CB -0.018 38.074 38.000 0.153 0.000 1.395 79 I HN 0.561 nan 8.210 nan 0.000 0.545 80 I N 4.725 125.284 120.570 -0.019 0.000 3.170 80 I HA 0.484 4.654 4.170 0.000 0.000 0.312 80 I C -2.248 173.755 176.117 -0.190 0.000 1.085 80 I CA -2.483 58.705 61.300 -0.186 0.000 0.999 80 I CB 1.376 39.201 38.000 -0.292 0.000 1.233 80 I HN 0.165 nan 8.210 nan 0.000 0.467 81 P HA -0.185 nan 4.420 nan 0.000 0.216 81 P C 1.541 178.789 177.300 -0.087 0.000 1.153 81 P CA 1.767 64.820 63.100 -0.079 0.000 0.858 81 P CB -0.062 31.604 31.700 -0.057 0.000 0.789 82 R N -0.721 119.687 120.500 -0.153 0.000 2.117 82 R HA -0.216 4.124 4.340 0.000 0.000 0.243 82 R C 2.100 178.402 176.300 0.003 0.000 1.143 82 R CA 1.813 57.861 56.100 -0.087 0.000 0.968 82 R CB -0.985 29.258 30.300 -0.095 0.000 0.863 82 R HN 0.338 nan 8.270 nan 0.000 0.444 83 H N -0.093 118.975 119.070 -0.003 0.000 2.290 83 H HA -0.130 4.426 4.556 0.000 0.000 0.298 83 H C 2.190 177.514 175.328 -0.006 0.000 1.087 83 H CA 1.581 57.626 56.048 -0.005 0.000 1.291 83 H CB -0.140 29.620 29.762 -0.004 0.000 1.369 83 H HN 0.136 nan 8.280 nan 0.000 0.492 84 L N 0.381 121.670 121.223 0.111 0.000 1.990 84 L HA -0.271 4.069 4.340 0.000 0.000 0.213 84 L C 2.750 179.641 176.870 0.035 0.000 1.072 84 L CA 1.603 56.475 54.840 0.054 0.000 0.755 84 L CB -0.428 41.648 42.059 0.028 0.000 0.889 84 L HN 0.259 nan 8.230 nan 0.000 0.432 85 Q N 0.120 119.934 119.800 0.024 0.000 2.234 85 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 85 Q C 2.008 178.022 176.000 0.023 0.000 0.980 85 Q CA 1.649 57.462 55.803 0.016 0.000 0.869 85 Q CB -0.206 28.535 28.738 0.006 0.000 0.912 85 Q HN 0.504 nan 8.270 nan 0.000 0.436 86 L N -0.820 120.428 121.223 0.041 0.000 2.127 86 L HA 0.047 4.387 4.340 0.000 0.000 0.203 86 L C 2.358 179.243 176.870 0.026 0.000 1.080 86 L CA 0.701 55.563 54.840 0.038 0.000 0.768 86 L CB -0.697 41.397 42.059 0.058 0.000 0.924 86 L HN 0.316 nan 8.230 nan 0.000 0.444 87 A N 0.589 123.426 122.820 0.029 0.000 1.908 87 A HA -0.209 4.111 4.320 0.000 0.000 0.218 87 A C 2.186 179.772 177.584 0.002 0.000 1.181 87 A CA 1.612 53.656 52.037 0.011 0.000 0.627 87 A CB -0.619 18.386 19.000 0.010 0.000 0.818 87 A HN 0.334 nan 8.150 nan 0.000 0.445 88 I N -1.024 119.549 120.570 0.005 0.000 2.133 88 I HA -0.201 3.969 4.170 0.000 0.000 0.238 88 I C 2.355 178.472 176.117 0.001 0.000 1.074 88 I CA 1.036 62.335 61.300 -0.000 0.000 1.342 88 I CB -0.328 37.672 38.000 0.001 0.000 1.053 88 I HN 0.178 nan 8.210 nan 0.000 0.404 89 R N 0.989 121.492 120.500 0.005 0.000 2.285 89 R HA -0.041 4.299 4.340 0.000 0.000 0.213 89 R C 0.880 177.182 176.300 0.003 0.000 1.068 89 R CA 0.633 56.736 56.100 0.005 0.000 1.004 89 R CB -1.002 29.302 30.300 0.007 0.000 0.873 89 R HN 0.428 nan 8.270 nan 0.000 0.467 90 N N 0.808 119.509 118.700 0.002 0.000 2.214 90 N HA -0.016 4.724 4.740 0.000 0.000 0.214 90 N C -0.910 174.599 175.510 -0.002 0.000 1.132 90 N CA 0.079 53.129 53.050 0.000 0.000 0.856 90 N CB 0.591 39.078 38.487 0.001 0.000 1.020 90 N HN 0.110 nan 8.380 nan 0.000 0.509 91 D N 0.176 120.574 120.400 -0.003 0.000 2.469 91 D HA 0.180 4.820 4.640 0.000 0.000 0.251 91 D C 0.657 176.956 176.300 -0.002 0.000 1.173 91 D CA -0.423 53.574 54.000 -0.004 0.000 0.882 91 D CB 0.935 41.729 40.800 -0.010 0.000 1.129 91 D HN -0.165 nan 8.370 nan 0.000 0.549 92 D N 2.873 123.273 120.400 0.000 0.000 2.191 92 D HA -0.254 4.386 4.640 0.000 0.000 0.190 92 D C 1.158 177.460 176.300 0.004 0.000 1.007 92 D CA 1.583 55.584 54.000 0.002 0.000 0.865 92 D CB 0.316 41.118 40.800 0.004 0.000 0.929 92 D HN 0.571 nan 8.370 nan 0.000 0.447 93 E N 0.605 120.808 120.200 0.004 0.000 2.007 93 E HA -0.061 4.289 4.350 0.000 0.000 0.194 93 E C 2.488 179.088 176.600 -0.000 0.000 0.999 93 E CA 0.432 56.836 56.400 0.006 0.000 0.811 93 E CB -0.452 29.254 29.700 0.011 0.000 0.762 93 E HN 0.235 nan 8.360 nan 0.000 0.450 94 L N 0.876 122.094 121.223 -0.009 0.000 2.017 94 L HA -0.196 4.144 4.340 0.000 0.000 0.208 94 L C 2.310 179.176 176.870 -0.006 0.000 1.073 94 L CA 1.446 56.278 54.840 -0.014 0.000 0.745 94 L CB -0.576 41.469 42.059 -0.023 0.000 0.894 94 L HN 0.222 nan 8.230 nan 0.000 0.432 95 N N 0.487 119.185 118.700 -0.003 0.000 2.348 95 N HA -0.251 4.489 4.740 0.000 0.000 0.185 95 N C 1.691 177.203 175.510 0.002 0.000 1.019 95 N CA 1.395 54.445 53.050 0.000 0.000 0.880 95 N CB 0.013 38.501 38.487 0.001 0.000 0.965 95 N HN 0.223 nan 8.380 nan 0.000 0.437 96 K N -0.721 119.681 120.400 0.003 0.000 2.128 96 K HA 0.029 4.349 4.320 0.000 0.000 0.202 96 K C 1.704 178.308 176.600 0.006 0.000 1.050 96 K CA 0.418 56.709 56.287 0.005 0.000 0.966 96 K CB -0.176 32.328 32.500 0.007 0.000 0.759 96 K HN 0.151 nan 8.250 nan 0.000 0.454 97 L N 1.145 122.371 121.223 0.005 0.000 2.275 97 L HA 0.042 4.382 4.340 0.000 0.000 0.215 97 L C 0.563 177.436 176.870 0.004 0.000 1.119 97 L CA 1.471 56.314 54.840 0.005 0.000 0.790 97 L CB 0.137 42.197 42.059 0.002 0.000 0.919 97 L HN 0.144 nan 8.230 nan 0.000 0.443 98 L N -0.837 120.388 121.223 0.002 0.000 2.999 98 L HA 0.347 4.687 4.340 0.000 0.000 0.263 98 L C 1.541 178.413 176.870 0.004 0.000 1.320 98 L CA 0.099 54.941 54.840 0.003 0.000 0.913 98 L CB 0.059 42.118 42.059 0.000 0.000 1.296 98 L HN 0.128 nan 8.230 nan 0.000 0.546 99 G N 0.089 108.893 108.800 0.006 0.000 2.396 99 G HA2 -0.128 3.832 3.960 0.000 0.000 0.214 99 G HA3 -0.128 3.832 3.960 0.000 0.000 0.214 99 G C 0.907 175.811 174.900 0.007 0.000 1.166 99 G CA 0.200 45.303 45.100 0.006 0.000 0.793 99 G HN 0.406 nan 8.290 nan 0.000 0.533 100 N N 0.562 119.267 118.700 0.008 0.000 2.453 100 N HA 0.258 4.998 4.740 0.000 0.000 0.270 100 N C -1.014 174.500 175.510 0.008 0.000 1.195 100 N CA 0.073 53.128 53.050 0.008 0.000 0.902 100 N CB 1.950 40.443 38.487 0.009 0.000 1.186 100 N HN 0.022 nan 8.380 nan 0.000 0.510 101 V N 0.560 120.478 119.914 0.007 0.000 2.680 101 V HA 0.386 4.506 4.120 0.000 0.000 0.309 101 V C 0.058 176.155 176.094 0.006 0.000 1.052 101 V CA -0.363 61.941 62.300 0.007 0.000 0.908 101 V CB 2.365 34.192 31.823 0.007 0.000 1.001 101 V HN 0.045 nan 8.190 nan 0.000 0.431 102 T N 5.598 120.155 114.554 0.005 0.000 2.792 102 T HA 0.542 4.892 4.350 0.000 0.000 0.280 102 T C -0.401 174.300 174.700 0.002 0.000 0.990 102 T CA -0.291 61.812 62.100 0.003 0.000 0.960 102 T CB 0.878 69.748 68.868 0.003 0.000 0.939 102 T HN 0.296 nan 8.240 nan 0.000 0.439 103 I N 3.173 123.744 120.570 0.001 0.000 2.297 103 I HA 0.341 4.511 4.170 0.000 0.000 0.291 103 I C 0.950 177.064 176.117 -0.005 0.000 1.033 103 I CA -0.943 60.356 61.300 -0.002 0.000 1.253 103 I CB 0.194 38.192 38.000 -0.002 0.000 1.396 103 I HN 0.694 nan 8.210 nan 0.000 0.476 104 A N 6.884 129.701 122.820 -0.005 0.000 2.522 104 A HA 0.139 4.459 4.320 0.000 0.000 0.256 104 A C 0.947 178.523 177.584 -0.014 0.000 1.086 104 A CA 0.217 52.249 52.037 -0.008 0.000 0.763 104 A CB 0.107 19.103 19.000 -0.007 0.000 1.024 104 A HN 0.784 nan 8.150 nan 0.000 0.502 105 Q N 0.446 120.236 119.800 -0.016 0.000 2.493 105 Q HA -0.182 4.158 4.340 0.000 0.000 0.260 105 Q C 1.052 177.034 176.000 -0.029 0.000 0.873 105 Q CA 1.408 57.197 55.803 -0.024 0.000 1.150 105 Q CB -2.037 26.683 28.738 -0.029 0.000 1.393 105 Q HN 1.249 nan 8.270 nan 0.000 0.607 106 G N -0.458 108.330 108.800 -0.020 0.000 2.492 106 G HA2 0.352 4.312 3.960 0.000 0.000 0.214 106 G HA3 0.352 4.312 3.960 0.000 0.000 0.214 106 G C 0.865 175.757 174.900 -0.012 0.000 1.147 106 G CA 1.093 46.182 45.100 -0.018 0.000 0.809 106 G HN 1.015 nan 8.290 nan 0.000 0.533 107 G N -1.168 107.627 108.800 -0.009 0.000 2.741 107 G HA2 0.170 4.130 3.960 0.000 0.000 0.222 107 G HA3 0.170 4.130 3.960 0.000 0.000 0.222 107 G C -0.255 174.646 174.900 0.002 0.000 1.364 107 G CA 0.161 45.259 45.100 -0.004 0.000 0.866 107 G HN 1.510 nan 8.290 nan 0.000 0.555 108 V N -2.698 117.219 119.914 0.005 0.000 2.823 108 V HA 0.789 4.909 4.120 0.000 0.000 0.312 108 V C 0.840 176.940 176.094 0.010 0.000 1.072 108 V CA -1.310 60.994 62.300 0.007 0.000 0.937 108 V CB 1.772 33.600 31.823 0.008 0.000 1.013 108 V HN 1.061 nan 8.190 nan 0.000 0.430 109 L N 3.498 124.727 121.223 0.010 0.000 2.578 109 L HA 0.208 4.548 4.340 0.000 0.000 0.279 109 L C -1.934 174.942 176.870 0.010 0.000 1.227 109 L CA -0.772 54.074 54.840 0.011 0.000 0.900 109 L CB 0.345 42.409 42.059 0.008 0.000 1.144 109 L HN 0.528 nan 8.230 nan 0.000 0.496 110 P HA 0.075 nan 4.420 nan 0.000 0.264 110 P C -1.002 176.304 177.300 0.009 0.000 1.193 110 P CA 0.226 63.333 63.100 0.010 0.000 0.763 110 P CB 0.440 32.146 31.700 0.010 0.000 0.810 111 N N 2.894 121.601 118.700 0.012 0.000 2.718 111 N HA 0.312 5.052 4.740 0.000 0.000 0.260 111 N C -1.878 173.646 175.510 0.024 0.000 1.089 111 N CA -0.316 52.741 53.050 0.012 0.000 1.021 111 N CB 0.775 39.268 38.487 0.009 0.000 1.618 111 N HN 0.116 nan 8.380 nan 0.000 0.554 112 I N 3.070 123.655 120.570 0.025 0.000 2.411 112 I HA 0.220 4.390 4.170 0.000 0.000 0.284 112 I C 0.019 176.177 176.117 0.069 0.000 1.012 112 I CA -0.878 60.451 61.300 0.049 0.000 1.119 112 I CB 1.089 39.111 38.000 0.038 0.000 1.261 112 I HN 0.601 nan 8.210 nan 0.000 0.448 113 H N 6.242 125.313 119.070 0.002 0.000 3.064 113 H HA -0.026 4.530 4.556 -0.000 0.000 0.329 113 H C 0.811 176.140 175.328 0.002 0.000 1.020 113 H CA 1.237 57.286 56.048 0.002 0.000 1.402 113 H CB 1.073 30.836 29.762 0.002 0.000 1.379 113 H HN 0.672 nan 8.280 nan 0.000 0.594 114 Q N 3.762 123.612 119.800 0.082 0.000 2.096 114 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 114 Q C 1.711 177.852 176.000 0.235 0.000 0.982 114 Q CA 1.545 57.426 55.803 0.130 0.000 0.850 114 Q CB 0.039 28.782 28.738 0.008 0.000 0.901 114 Q HN 0.751 nan 8.270 nan 0.000 0.422 115 N N 0.003 118.957 118.700 0.422 0.000 2.417 115 N HA -0.151 4.589 4.740 0.000 0.000 0.187 115 N C 1.172 176.716 175.510 0.058 0.000 1.027 115 N CA 0.513 53.643 53.050 0.133 0.000 0.891 115 N CB 0.013 38.473 38.487 -0.046 0.000 0.956 115 N HN 0.254 nan 8.380 nan 0.000 0.442 116 L N 0.618 121.896 121.223 0.091 0.000 2.607 116 L HA 0.208 4.548 4.340 0.000 0.000 0.228 116 L C 0.465 177.361 176.870 0.043 0.000 1.123 116 L CA -0.081 54.784 54.840 0.042 0.000 0.890 116 L CB 0.099 42.180 42.059 0.038 0.000 1.103 116 L HN 0.063 nan 8.230 nan 0.000 0.468 117 L N 0.123 121.378 121.223 0.054 0.000 2.456 117 L HA 0.323 4.663 4.340 0.000 0.000 0.257 117 L C -1.795 175.090 176.870 0.025 0.000 1.162 117 L CA -1.710 53.151 54.840 0.036 0.000 0.808 117 L CB 0.187 42.267 42.059 0.035 0.000 1.136 117 L HN -0.107 nan 8.230 nan 0.000 0.466 118 P HA 0.429 nan 4.420 nan 0.000 0.279 118 P C -1.003 176.304 177.300 0.012 0.000 1.276 118 P CA -0.611 62.497 63.100 0.013 0.000 0.801 118 P CB 0.793 32.500 31.700 0.010 0.000 1.127 119 K N -1.213 119.193 120.400 0.010 0.000 1.292 119 K HA -0.112 4.208 4.320 0.000 0.000 0.815 119 K C -0.828 175.777 176.600 0.009 0.000 2.082 119 K CA 0.268 56.560 56.287 0.008 0.000 1.348 119 K CB -0.805 31.700 32.500 0.008 0.000 2.536 119 K HN 0.515 nan 8.250 nan 0.000 0.273 120 K N 0.465 120.869 120.400 0.007 0.000 2.616 120 K HA 0.172 4.492 4.320 0.000 0.000 0.255 120 K C -1.440 175.163 176.600 0.006 0.000 0.995 120 K CA -0.395 55.896 56.287 0.007 0.000 0.860 120 K CB 1.924 34.427 32.500 0.006 0.000 1.264 120 K HN 0.528 nan 8.250 nan 0.000 0.451 121 S N 1.566 117.269 115.700 0.005 0.000 4.461 121 S HA -0.210 4.260 4.470 0.000 0.000 0.302 121 S C -0.042 174.560 174.600 0.004 0.000 0.454 121 S CA 0.847 59.050 58.200 0.004 0.000 1.286 121 S CB -0.407 62.795 63.200 0.004 0.000 2.085 121 S HN 0.653 nan 8.310 nan 0.000 0.320 122 A N 4.740 127.562 122.820 0.003 0.000 3.176 122 A HA 0.541 4.861 4.320 0.000 0.000 0.265 122 A C 0.042 177.628 177.584 0.002 0.000 0.936 122 A CA -0.686 51.352 52.037 0.003 0.000 1.033 122 A CB 0.425 19.427 19.000 0.003 0.000 1.158 122 A HN 0.516 nan 8.150 nan 0.000 0.485 123 K N 0.172 120.574 120.400 0.002 0.000 2.502 123 K HA 0.867 5.187 4.320 0.000 0.000 0.252 123 K C 0.355 176.956 176.600 0.001 0.000 1.043 123 K CA -0.097 56.191 56.287 0.002 0.000 0.999 123 K CB 0.673 33.174 32.500 0.001 0.000 1.343 123 K HN 0.422 nan 8.250 nan 0.000 0.513 124 A N 0.007 122.827 122.820 0.001 0.000 2.295 124 A HA 0.715 5.035 4.320 0.000 0.000 0.318 124 A C -0.332 177.252 177.584 0.001 0.000 1.134 124 A CA -0.036 52.002 52.037 0.001 0.000 0.827 124 A CB 0.189 19.189 19.000 0.001 0.000 1.136 124 A HN 0.732 nan 8.150 nan 0.000 0.493 125 T N 0.000 114.554 114.554 0.001 0.000 3.816 125 T HA 0.000 4.350 4.350 0.000 0.000 0.228 125 T CA 0.000 62.100 62.100 0.000 0.000 1.349 125 T CB 0.000 68.868 68.868 0.001 0.000 0.612 125 T HN 0.000 nan 8.240 nan 0.000 0.658