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 1cea_1_B DATA FIRST_RESID 1 DATA SEQUENCE cKTGNGKNYR GTMSKTKNGI TcQKWSSTSP HRPRFSPATH PSEGLEENYc DATA SEQUENCE RNPDNDPQGP WcYTTDPEKR YDYcDILEc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.182 174.090 0.154 0.000 1.270 1 c CA 0.000 56.386 56.329 0.095 0.000 1.963 1 c CB 0.000 42.543 42.510 0.054 0.000 2.134 2 K N 1.724 122.169 120.400 0.075 0.000 2.328 2 K HA 0.856 5.176 4.320 0.001 0.000 0.246 2 K C -0.876 175.747 176.600 0.040 0.000 0.955 2 K CA 0.084 56.413 56.287 0.070 0.000 0.817 2 K CB 2.382 34.858 32.500 -0.039 0.000 1.208 2 K HN 1.129 nan 8.250 nan 0.000 0.432 3 T N 1.269 115.853 114.554 0.049 0.000 2.876 3 T HA 0.590 4.940 4.350 0.001 0.000 0.289 3 T C 0.526 175.241 174.700 0.025 0.000 1.014 3 T CA 0.706 62.824 62.100 0.030 0.000 0.986 3 T CB 1.019 69.907 68.868 0.032 0.000 1.021 3 T HN 1.076 nan 8.240 nan 0.000 0.458 4 G N 4.816 113.625 108.800 0.014 0.000 2.583 4 G HA2 -0.386 3.575 3.960 0.001 0.000 0.292 4 G HA3 -0.386 3.575 3.960 0.001 0.000 0.292 4 G C 0.687 175.593 174.900 0.010 0.000 1.203 4 G CA 1.020 46.127 45.100 0.012 0.000 0.987 4 G HN 1.470 nan 8.290 nan 0.000 0.554 5 N N 1.493 120.204 118.700 0.018 0.000 2.398 5 N HA 0.407 5.147 4.740 0.001 0.000 0.188 5 N C 1.517 177.047 175.510 0.034 0.000 1.122 5 N CA 1.218 54.282 53.050 0.024 0.000 0.866 5 N CB 0.192 38.698 38.487 0.032 0.000 0.970 5 N HN 2.258 nan 8.380 nan 0.000 0.462 6 G N 0.814 109.636 108.800 0.037 0.000 2.225 6 G HA2 -0.309 3.652 3.960 0.001 0.000 0.264 6 G HA3 -0.309 3.652 3.960 0.001 0.000 0.264 6 G C 0.985 175.938 174.900 0.089 0.000 1.060 6 G CA 0.343 45.482 45.100 0.066 0.000 0.833 6 G HN 0.240 nan 8.290 nan 0.000 0.498 7 K N 0.465 120.902 120.400 0.061 0.000 2.057 7 K HA 0.005 4.325 4.320 0.001 0.000 0.207 7 K C 1.897 178.521 176.600 0.040 0.000 1.049 7 K CA 1.457 57.770 56.287 0.043 0.000 0.931 7 K CB -0.336 32.185 32.500 0.035 0.000 0.714 7 K HN 0.653 nan 8.250 nan 0.000 0.440 8 N N -0.278 118.453 118.700 0.052 0.000 2.322 8 N HA -0.079 4.662 4.740 0.001 0.000 0.194 8 N C -0.358 175.181 175.510 0.049 0.000 1.126 8 N CA -0.183 52.887 53.050 0.032 0.000 0.845 8 N CB 0.271 38.771 38.487 0.022 0.000 0.976 8 N HN 0.097 nan 8.380 nan 0.000 0.475 9 Y N 2.145 122.428 120.300 -0.029 0.000 2.632 9 Y HA -0.004 4.547 4.550 0.001 0.000 0.329 9 Y C 0.617 176.496 175.900 -0.036 0.000 1.174 9 Y CA 0.362 58.446 58.100 -0.027 0.000 1.469 9 Y CB 0.424 38.873 38.460 -0.018 0.000 1.242 9 Y HN -0.163 nan 8.280 nan 0.000 0.540 10 R N 4.807 124.916 120.500 -0.651 0.000 2.642 10 R HA 0.235 4.576 4.340 0.001 0.000 0.435 10 R C 0.432 176.253 176.300 -0.798 0.000 1.046 10 R CA 0.210 55.959 56.100 -0.585 0.000 1.103 10 R CB 0.423 30.565 30.300 -0.265 0.000 1.425 10 R HN 0.916 nan 8.270 nan 0.000 0.586 11 G N 0.269 108.186 108.800 -1.472 0.000 2.683 11 G HA2 0.113 4.073 3.960 0.001 0.000 0.260 11 G HA3 0.113 4.073 3.960 0.001 0.000 0.260 11 G C 0.524 175.055 174.900 -0.616 0.000 1.238 11 G CA 0.201 44.764 45.100 -0.895 0.000 0.934 11 G HN 0.152 nan 8.290 nan 0.000 0.534 12 T N -2.241 112.093 114.554 -0.368 0.000 3.331 12 T HA 0.334 4.685 4.350 0.001 0.000 0.282 12 T C 0.705 175.292 174.700 -0.188 0.000 1.010 12 T CA -0.531 61.127 62.100 -0.737 0.000 0.928 12 T CB -0.007 68.293 68.868 -0.947 0.000 1.154 12 T HN 0.202 nan 8.240 nan 0.000 0.516 13 M N 3.327 123.011 119.600 0.139 0.000 2.250 13 M HA 0.206 4.687 4.480 0.001 0.000 0.337 13 M C 0.886 177.340 176.300 0.256 0.000 1.161 13 M CA 0.242 55.644 55.300 0.170 0.000 1.088 13 M CB 0.577 33.275 32.600 0.164 0.000 1.639 13 M HN 0.544 nan 8.290 nan 0.000 0.447 14 S N 1.929 117.756 115.700 0.212 0.000 2.952 14 S HA 0.407 4.878 4.470 0.001 0.000 0.251 14 S C 0.036 174.714 174.600 0.130 0.000 1.021 14 S CA -0.665 57.680 58.200 0.241 0.000 1.067 14 S CB 0.686 64.064 63.200 0.298 0.000 1.002 14 S HN 0.681 nan 8.310 nan 0.000 0.574 15 K N 1.771 122.231 120.400 0.100 0.000 2.502 15 K HA 0.495 4.816 4.320 0.001 0.000 0.257 15 K C -0.374 176.256 176.600 0.050 0.000 0.938 15 K CA -0.448 55.874 56.287 0.059 0.000 0.819 15 K CB 2.254 34.782 32.500 0.047 0.000 1.333 15 K HN 0.334 nan 8.250 nan 0.000 0.434 16 T N -1.590 112.983 114.554 0.031 0.000 2.754 16 T HA 0.097 4.447 4.350 0.001 0.000 0.286 16 T C 1.234 175.950 174.700 0.028 0.000 0.997 16 T CA -0.308 61.809 62.100 0.028 0.000 0.982 16 T CB 0.821 69.688 68.868 -0.002 0.000 1.027 16 T HN 0.750 nan 8.240 nan 0.000 0.529 17 K N 0.766 121.188 120.400 0.037 0.000 2.218 17 K HA -0.202 4.119 4.320 0.001 0.000 0.205 17 K C 1.552 178.163 176.600 0.018 0.000 1.046 17 K CA 1.997 58.304 56.287 0.033 0.000 0.933 17 K CB -0.550 31.981 32.500 0.053 0.000 0.728 17 K HN 0.674 nan 8.250 nan 0.000 0.454 18 N N -0.048 118.658 118.700 0.010 0.000 2.412 18 N HA 0.044 4.784 4.740 0.001 0.000 0.184 18 N C 0.292 175.804 175.510 0.004 0.000 1.101 18 N CA 0.242 53.293 53.050 0.001 0.000 0.881 18 N CB 0.495 38.975 38.487 -0.011 0.000 0.969 18 N HN 0.525 nan 8.380 nan 0.000 0.459 19 G N 1.720 110.526 108.800 0.010 0.000 2.141 19 G HA2 -0.265 3.696 3.960 0.001 0.000 0.242 19 G HA3 -0.265 3.696 3.960 0.001 0.000 0.242 19 G C -0.001 174.906 174.900 0.012 0.000 0.982 19 G CA 0.046 45.154 45.100 0.013 0.000 0.662 19 G HN 0.355 nan 8.290 nan 0.000 0.527 20 I N 1.593 122.168 120.570 0.008 0.000 2.353 20 I HA 0.702 4.873 4.170 0.001 0.000 0.293 20 I C 0.784 176.909 176.117 0.013 0.000 0.992 20 I CA 0.077 61.382 61.300 0.008 0.000 1.268 20 I CB 1.457 39.457 38.000 0.000 0.000 1.387 20 I HN 0.288 nan 8.210 nan 0.000 0.478 21 T N 6.450 121.013 114.554 0.016 0.000 2.901 21 T HA 0.249 4.599 4.350 0.001 0.000 0.301 21 T C 0.226 174.932 174.700 0.010 0.000 1.012 21 T CA -0.434 61.678 62.100 0.020 0.000 1.135 21 T CB -0.142 68.740 68.868 0.023 0.000 0.936 21 T HN 0.762 nan 8.240 nan 0.000 0.539 22 c N 4.858 123.460 118.600 0.004 0.000 2.657 22 c HA 0.332 4.902 4.570 0.001 0.000 0.404 22 c C 0.777 174.832 174.090 -0.058 0.000 1.291 22 c CA -0.612 55.694 56.329 -0.038 0.000 2.218 22 c CB 0.042 42.518 42.510 -0.056 0.000 2.687 22 c HN 0.966 nan 8.230 nan 0.000 0.634 23 Q N 2.580 122.329 119.800 -0.086 0.000 2.230 23 Q HA 0.256 4.596 4.340 0.001 0.000 0.248 23 Q C -0.617 175.258 176.000 -0.208 0.000 0.915 23 Q CA -0.432 55.319 55.803 -0.085 0.000 0.900 23 Q CB 0.681 29.423 28.738 0.007 0.000 1.229 23 Q HN 0.593 nan 8.270 nan 0.000 0.439 24 K N 3.054 123.374 120.400 -0.132 0.000 2.368 24 K HA -0.028 4.293 4.320 0.001 0.000 0.282 24 K C 0.419 176.986 176.600 -0.056 0.000 1.035 24 K CA 0.067 56.296 56.287 -0.096 0.000 0.973 24 K CB 0.394 32.876 32.500 -0.031 0.000 0.957 24 K HN 0.715 nan 8.250 nan 0.000 0.474 25 W N 1.267 122.570 121.300 0.005 0.000 2.325 25 W HA -0.209 4.451 4.660 0.001 0.000 0.299 25 W C 2.070 178.580 176.519 -0.014 0.000 1.215 25 W CA 1.387 58.746 57.345 0.024 0.000 1.244 25 W CB -0.684 28.799 29.460 0.037 0.000 1.140 25 W HN 0.575 nan 8.180 nan 0.000 0.523 26 S N -1.312 114.511 115.700 0.204 0.000 2.603 26 S HA 0.065 4.535 4.470 0.001 0.000 0.229 26 S C 0.789 175.416 174.600 0.044 0.000 0.972 26 S CA 0.179 58.440 58.200 0.102 0.000 0.935 26 S CB -0.171 63.073 63.200 0.073 0.000 0.769 26 S HN 0.042 nan 8.310 nan 0.000 0.536 27 S N 1.404 117.116 115.700 0.019 0.000 2.651 27 S HA 0.538 5.009 4.470 0.001 0.000 0.291 27 S C 0.581 175.152 174.600 -0.048 0.000 1.141 27 S CA -0.376 57.813 58.200 -0.020 0.000 1.027 27 S CB 1.338 64.519 63.200 -0.031 0.000 1.043 27 S HN 0.463 nan 8.310 nan 0.000 0.530 28 T N -0.507 114.020 114.554 -0.045 0.000 3.331 28 T HA 0.466 4.816 4.350 0.001 0.000 0.282 28 T C -0.192 174.475 174.700 -0.055 0.000 1.010 28 T CA -0.408 61.660 62.100 -0.053 0.000 0.928 28 T CB -0.183 68.664 68.868 -0.035 0.000 1.154 28 T HN 0.446 nan 8.240 nan 0.000 0.516 29 S N 1.322 116.982 115.700 -0.067 0.000 2.548 29 S HA 0.520 4.990 4.470 0.001 0.000 0.278 29 S C -2.595 171.936 174.600 -0.116 0.000 1.150 29 S CA -0.987 57.157 58.200 -0.095 0.000 0.907 29 S CB 2.024 65.180 63.200 -0.073 0.000 1.108 29 S HN -0.044 nan 8.310 nan 0.000 0.459 30 P HA 0.120 nan 4.420 nan 0.000 0.229 30 P C -0.404 176.660 177.300 -0.394 0.000 1.160 30 P CA 0.812 63.715 63.100 -0.328 0.000 0.777 30 P CB -0.309 31.111 31.700 -0.467 0.000 0.814 31 H N -0.511 118.553 119.070 -0.011 0.000 2.481 31 H HA 0.386 4.942 4.556 0.001 0.000 0.333 31 H C 0.310 175.578 175.328 -0.101 0.000 1.066 31 H CA -0.875 55.167 56.048 -0.010 0.000 1.209 31 H CB 1.393 31.207 29.762 0.086 0.000 1.445 31 H HN -0.174 nan 8.280 nan 0.000 0.488 32 R N 4.584 125.105 120.500 0.035 0.000 2.288 32 R HA 0.141 4.482 4.340 0.001 0.000 0.330 32 R C -2.477 173.733 176.300 -0.149 0.000 1.069 32 R CA -1.550 54.520 56.100 -0.051 0.000 0.941 32 R CB 0.158 30.456 30.300 -0.003 0.000 0.998 32 R HN 0.416 nan 8.270 nan 0.000 0.452 33 P HA 0.025 nan 4.420 nan 0.000 0.268 33 P C -0.574 176.712 177.300 -0.023 0.000 1.205 33 P CA -0.023 62.745 63.100 -0.553 0.000 0.771 33 P CB 0.904 32.359 31.700 -0.407 0.000 0.858 34 R N 1.266 121.914 120.500 0.247 0.000 2.334 34 R HA 0.253 4.593 4.340 0.001 0.000 0.212 34 R C -0.312 175.963 176.300 -0.041 0.000 0.897 34 R CA 0.194 56.378 56.100 0.140 0.000 1.056 34 R CB 0.109 30.515 30.300 0.176 0.000 1.046 34 R HN 0.317 nan 8.270 nan 0.000 0.513 35 F N 0.416 120.585 119.950 0.366 0.000 2.477 35 F HA 0.437 4.964 4.527 0.001 0.000 0.335 35 F C -0.239 175.759 175.800 0.330 0.000 1.130 35 F CA -0.393 57.778 58.000 0.284 0.000 0.948 35 F CB 2.143 41.324 39.000 0.303 0.000 1.154 35 F HN -0.018 nan 8.300 nan 0.000 0.439 36 S N 2.683 118.610 115.700 0.379 0.000 2.636 36 S HA 0.472 4.942 4.470 0.001 0.000 0.266 36 S C -2.733 171.975 174.600 0.179 0.000 1.147 36 S CA -1.236 57.132 58.200 0.280 0.000 0.815 36 S CB 1.786 65.129 63.200 0.237 0.000 1.119 36 S HN 0.131 nan 8.310 nan 0.000 0.470 37 P HA -0.075 nan 4.420 nan 0.000 0.216 37 P C 1.594 178.926 177.300 0.053 0.000 1.153 37 P CA 2.501 65.632 63.100 0.051 0.000 0.858 37 P CB -0.455 31.265 31.700 0.034 0.000 0.789 38 A N -1.284 121.568 122.820 0.054 0.000 1.933 38 A HA -0.149 4.172 4.320 0.001 0.000 0.218 38 A C 2.377 179.962 177.584 0.001 0.000 1.175 38 A CA 2.352 54.403 52.037 0.023 0.000 0.628 38 A CB -1.742 17.270 19.000 0.020 0.000 0.814 38 A HN 0.200 nan 8.150 nan 0.000 0.444 39 T N -1.826 112.741 114.554 0.021 0.000 3.051 39 T HA 0.098 4.449 4.350 0.001 0.000 0.255 39 T C -0.130 174.402 174.700 -0.280 0.000 1.085 39 T CA 0.700 62.751 62.100 -0.081 0.000 1.109 39 T CB -0.119 68.760 68.868 0.019 0.000 0.921 39 T HN 0.618 nan 8.240 nan 0.000 0.488 40 H N 0.002 119.075 119.070 0.004 0.000 2.439 40 H HA 0.286 4.843 4.556 0.001 0.000 0.228 40 H C -2.072 173.247 175.328 -0.014 0.000 1.423 40 H CA -1.599 54.459 56.048 0.016 0.000 1.386 40 H CB 0.978 30.787 29.762 0.078 0.000 1.641 40 H HN 0.060 nan 8.280 nan 0.000 0.508 41 P HA -0.177 nan 4.420 nan 0.000 0.217 41 P C 1.277 178.581 177.300 0.006 0.000 1.148 41 P CA 1.407 64.514 63.100 0.011 0.000 0.828 41 P CB 0.348 32.043 31.700 -0.007 0.000 0.783 42 S N -1.957 113.755 115.700 0.019 0.000 2.577 42 S HA 0.106 4.577 4.470 0.001 0.000 0.219 42 S C 1.211 175.807 174.600 -0.008 0.000 0.962 42 S CA -0.101 58.102 58.200 0.005 0.000 0.921 42 S CB -0.482 62.726 63.200 0.013 0.000 0.789 42 S HN 0.007 nan 8.310 nan 0.000 0.497 43 E N 1.561 121.751 120.200 -0.016 0.000 2.489 43 E HA 0.207 4.557 4.350 0.001 0.000 0.193 43 E C 1.254 177.752 176.600 -0.170 0.000 1.057 43 E CA 0.351 56.699 56.400 -0.086 0.000 0.866 43 E CB -0.485 29.143 29.700 -0.121 0.000 0.916 43 E HN 0.671 nan 8.360 nan 0.000 0.500 44 G N 1.924 110.641 108.800 -0.138 0.000 2.305 44 G HA2 -0.271 3.690 3.960 0.001 0.000 0.287 44 G HA3 -0.271 3.690 3.960 0.001 0.000 0.287 44 G C 0.161 174.907 174.900 -0.258 0.000 1.036 44 G CA 0.014 45.024 45.100 -0.150 0.000 0.887 44 G HN 0.193 nan 8.290 nan 0.000 0.505 45 L N 0.989 121.969 121.223 -0.406 0.000 2.697 45 L HA 0.261 4.602 4.340 0.001 0.000 0.239 45 L C 0.998 177.648 176.870 -0.368 0.000 1.430 45 L CA 0.082 54.459 54.840 -0.772 0.000 1.193 45 L CB -0.941 40.608 42.059 -0.851 0.000 1.516 45 L HN 0.410 nan 8.230 nan 0.000 0.439 46 E N 1.214 121.323 120.200 -0.150 0.000 2.290 46 E HA 0.177 4.528 4.350 0.001 0.000 0.277 46 E C 0.520 177.062 176.600 -0.096 0.000 1.035 46 E CA -0.226 56.153 56.400 -0.034 0.000 0.873 46 E CB 0.637 30.380 29.700 0.071 0.000 1.029 46 E HN 0.222 nan 8.360 nan 0.000 0.419 47 E N 2.357 122.497 120.200 -0.101 0.000 3.304 47 E HA -0.295 4.056 4.350 0.001 0.000 0.365 47 E C 0.302 176.876 176.600 -0.044 0.000 1.512 47 E CA 1.661 57.926 56.400 -0.226 0.000 1.642 47 E CB -0.878 28.410 29.700 -0.687 0.000 1.738 47 E HN 0.811 nan 8.360 nan 0.000 0.483 48 N N 0.684 119.228 118.700 -0.259 0.000 2.433 48 N HA 0.099 4.839 4.740 0.001 0.000 0.270 48 N C -0.856 174.706 175.510 0.086 0.000 1.354 48 N CA -0.128 52.855 53.050 -0.112 0.000 0.889 48 N CB -0.154 38.268 38.487 -0.109 0.000 1.285 48 N HN 0.105 nan 8.380 nan 0.000 0.503 49 Y N 0.359 120.888 120.300 0.383 0.000 2.300 49 Y HA 0.339 4.889 4.550 0.000 0.000 0.328 49 Y C 1.168 177.326 175.900 0.431 0.000 1.270 49 Y CA -1.992 56.302 58.100 0.323 0.000 1.352 49 Y CB 0.483 39.073 38.460 0.217 0.000 1.286 49 Y HN 0.048 nan 8.280 nan 0.000 0.536 50 c N 4.518 123.431 118.600 0.522 0.000 2.585 50 c HA 0.545 5.115 4.570 0.001 0.000 0.406 50 c C 0.432 174.748 174.090 0.376 0.000 1.312 50 c CA -0.696 55.852 56.329 0.366 0.000 1.924 50 c CB -0.804 41.815 42.510 0.182 0.000 2.578 50 c HN 0.573 nan 8.230 nan 0.000 0.580 51 R N 2.277 122.866 120.500 0.149 0.000 2.740 51 R HA 0.339 4.680 4.340 0.001 0.000 0.273 51 R C -1.075 174.935 176.300 -0.484 0.000 0.998 51 R CA -0.590 55.420 56.100 -0.151 0.000 0.900 51 R CB 1.442 31.463 30.300 -0.466 0.000 1.223 51 R HN 0.622 nan 8.270 nan 0.000 0.466 52 N N 2.487 121.001 118.700 -0.310 0.000 2.886 52 N HA 0.236 4.976 4.740 0.001 0.000 0.285 52 N C -1.932 173.496 175.510 -0.137 0.000 1.706 52 N CA -2.031 50.916 53.050 -0.171 0.000 0.904 52 N CB 0.803 39.316 38.487 0.043 0.000 1.224 52 N HN 0.169 nan 8.380 nan 0.000 0.488 53 P HA -0.074 nan 4.420 nan 0.000 0.217 53 P C 0.355 177.614 177.300 -0.068 0.000 1.150 53 P CA 1.302 64.259 63.100 -0.238 0.000 0.832 53 P CB 0.273 31.712 31.700 -0.436 0.000 0.787 54 D N -2.872 117.486 120.400 -0.069 0.000 2.349 54 D HA -0.028 4.612 4.640 0.001 0.000 0.214 54 D C 0.489 176.837 176.300 0.080 0.000 1.063 54 D CA -0.446 53.574 54.000 0.033 0.000 0.847 54 D CB -1.270 39.491 40.800 -0.066 0.000 0.933 54 D HN 0.014 nan 8.370 nan 0.000 0.513 55 N N 1.090 119.845 118.700 0.092 0.000 2.754 55 N HA -0.171 4.570 4.740 0.001 0.000 0.248 55 N C -0.882 174.682 175.510 0.089 0.000 1.093 55 N CA 0.628 53.729 53.050 0.084 0.000 0.699 55 N CB -1.073 37.452 38.487 0.064 0.000 1.016 55 N HN 0.404 nan 8.380 nan 0.000 0.552 56 D N 0.762 121.244 120.400 0.136 0.000 2.455 56 D HA 0.083 4.723 4.640 0.001 0.000 0.241 56 D C -1.131 175.203 176.300 0.057 0.000 1.138 56 D CA -1.252 52.800 54.000 0.087 0.000 0.877 56 D CB 0.943 41.810 40.800 0.112 0.000 1.187 56 D HN 0.191 nan 8.370 nan 0.000 0.451 57 P HA -0.110 nan 4.420 nan 0.000 0.225 57 P C 0.692 177.938 177.300 -0.090 0.000 1.148 57 P CA 1.046 64.127 63.100 -0.032 0.000 0.779 57 P CB 0.154 31.832 31.700 -0.037 0.000 0.780 58 Q N -0.677 119.011 119.800 -0.187 0.000 2.451 58 Q HA 0.283 4.624 4.340 0.001 0.000 0.206 58 Q C 1.038 176.920 176.000 -0.197 0.000 0.947 58 Q CA 0.610 56.178 55.803 -0.391 0.000 0.937 58 Q CB 0.012 28.147 28.738 -1.004 0.000 1.025 58 Q HN 0.226 nan 8.270 nan 0.000 0.511 59 G N 1.664 110.484 108.800 0.032 0.000 2.498 59 G HA2 -0.148 3.812 3.960 0.001 0.000 0.651 59 G HA3 -0.148 3.812 3.960 0.001 0.000 0.651 59 G C -3.059 172.044 174.900 0.339 0.000 1.284 59 G CA -1.268 43.914 45.100 0.136 0.000 0.950 59 G HN -0.066 nan 8.290 nan 0.000 0.511 60 P HA 0.341 nan 4.420 nan 0.000 0.268 60 P C 0.105 177.562 177.300 0.261 0.000 1.204 60 P CA 0.293 63.455 63.100 0.104 0.000 0.768 60 P CB 0.191 31.843 31.700 -0.080 0.000 0.842 61 W N 2.113 123.503 121.300 0.151 0.000 3.060 61 W HA 0.681 5.342 4.660 0.001 0.000 0.346 61 W C -1.250 175.306 176.519 0.062 0.000 1.194 61 W CA -1.023 56.341 57.345 0.033 0.000 1.105 61 W CB 0.670 30.035 29.460 -0.158 0.000 1.487 61 W HN 0.610 nan 8.180 nan 0.000 0.592 62 c N -1.003 117.715 118.600 0.196 0.000 3.307 62 c HA 0.628 5.199 4.570 0.001 0.000 0.333 62 c C -0.960 173.024 174.090 -0.177 0.000 1.291 62 c CA -1.041 55.155 56.329 -0.221 0.000 1.273 62 c CB 0.664 43.035 42.510 -0.231 0.000 1.580 62 c HN 0.654 nan 8.230 nan 0.000 0.481 63 Y N 1.044 121.165 120.300 -0.298 0.000 2.397 63 Y HA 0.477 5.027 4.550 0.001 0.000 0.335 63 Y C 1.456 177.294 175.900 -0.104 0.000 1.213 63 Y CA 0.824 58.850 58.100 -0.123 0.000 1.391 63 Y CB 0.805 39.203 38.460 -0.102 0.000 1.293 63 Y HN 0.825 nan 8.280 nan 0.000 0.557 64 T N 0.601 115.226 114.554 0.117 0.000 2.945 64 T HA 0.165 4.515 4.350 0.001 0.000 0.286 64 T C 0.886 175.708 174.700 0.203 0.000 1.025 64 T CA -0.442 61.719 62.100 0.102 0.000 1.039 64 T CB 0.927 69.821 68.868 0.044 0.000 1.068 64 T HN 0.779 nan 8.240 nan 0.000 0.497 65 T N -1.050 113.560 114.554 0.093 0.000 3.148 65 T HA 0.086 4.437 4.350 0.001 0.000 0.253 65 T C 0.316 175.043 174.700 0.046 0.000 1.134 65 T CA -0.192 61.937 62.100 0.048 0.000 1.051 65 T CB -0.072 68.803 68.868 0.012 0.000 0.959 65 T HN 0.380 nan 8.240 nan 0.000 0.525 66 D N 2.146 122.612 120.400 0.109 0.000 2.274 66 D HA 0.284 4.925 4.640 0.001 0.000 0.239 66 D C -1.842 174.552 176.300 0.156 0.000 1.104 66 D CA -2.743 51.307 54.000 0.083 0.000 0.840 66 D CB 2.090 42.925 40.800 0.059 0.000 1.100 66 D HN -0.058 nan 8.370 nan 0.000 0.477 67 P HA -0.081 nan 4.420 nan 0.000 0.221 67 P C 0.333 177.741 177.300 0.180 0.000 1.145 67 P CA 1.034 64.129 63.100 -0.008 0.000 0.795 67 P CB 0.341 32.000 31.700 -0.068 0.000 0.775 68 E N -1.295 118.983 120.200 0.129 0.000 2.481 68 E HA 0.063 4.414 4.350 0.001 0.000 0.198 68 E C 0.510 177.143 176.600 0.055 0.000 1.027 68 E CA 0.047 56.501 56.400 0.089 0.000 0.900 68 E CB 0.124 29.846 29.700 0.037 0.000 0.993 68 E HN 0.048 nan 8.360 nan 0.000 0.482 69 K N 1.123 121.563 120.400 0.067 0.000 2.579 69 K HA 0.200 4.520 4.320 0.001 0.000 0.225 69 K C 0.435 176.944 176.600 -0.152 0.000 0.992 69 K CA -0.285 55.968 56.287 -0.057 0.000 1.018 69 K CB 0.532 32.981 32.500 -0.085 0.000 1.249 69 K HN -0.170 nan 8.250 nan 0.000 0.489 70 R N 2.110 122.419 120.500 -0.318 0.000 2.083 70 R HA -0.138 4.203 4.340 0.001 0.000 0.237 70 R C -0.146 175.942 176.300 -0.353 0.000 1.137 70 R CA 1.924 57.636 56.100 -0.647 0.000 0.951 70 R CB 0.002 30.160 30.300 -0.237 0.000 0.851 70 R HN 0.613 nan 8.270 nan 0.000 0.434 71 Y N -2.383 117.685 120.300 -0.387 0.000 2.609 71 Y HA 0.617 5.167 4.550 0.001 0.000 0.336 71 Y C -1.802 173.874 175.900 -0.372 0.000 1.129 71 Y CA -1.829 56.021 58.100 -0.416 0.000 1.040 71 Y CB 1.533 39.610 38.460 -0.638 0.000 1.310 71 Y HN -0.137 nan 8.280 nan 0.000 0.460 72 D N 0.397 120.501 120.400 -0.493 0.000 2.654 72 D HA 0.334 4.975 4.640 0.001 0.000 0.231 72 D C -1.809 174.325 176.300 -0.276 0.000 1.239 72 D CA -0.619 53.068 54.000 -0.522 0.000 0.790 72 D CB 1.622 42.251 40.800 -0.286 0.000 1.480 72 D HN 0.515 nan 8.370 nan 0.000 0.442 73 Y N 0.069 120.416 120.300 0.079 0.000 2.304 73 Y HA 0.387 4.937 4.550 0.001 0.000 0.327 73 Y C 0.762 176.701 175.900 0.065 0.000 1.209 73 Y CA -0.384 57.800 58.100 0.141 0.000 1.299 73 Y CB 0.653 39.169 38.460 0.093 0.000 1.249 73 Y HN 0.259 nan 8.280 nan 0.000 0.519 74 c N 0.225 118.949 118.600 0.207 0.000 2.486 74 c HA 0.487 5.058 4.570 0.001 0.000 0.348 74 c C -0.635 173.483 174.090 0.048 0.000 1.203 74 c CA -1.310 55.074 56.329 0.091 0.000 1.911 74 c CB 1.325 43.868 42.510 0.056 0.000 2.340 74 c HN 0.710 nan 8.230 nan 0.000 0.511 75 D N 1.567 121.972 120.400 0.009 0.000 2.493 75 D HA 0.437 5.077 4.640 0.001 0.000 0.235 75 D C -0.090 176.176 176.300 -0.057 0.000 1.117 75 D CA -0.038 53.951 54.000 -0.020 0.000 0.930 75 D CB 0.215 41.012 40.800 -0.005 0.000 1.010 75 D HN 0.293 nan 8.370 nan 0.000 0.514 76 I N 1.563 122.061 120.570 -0.120 0.000 2.499 76 I HA 0.267 4.438 4.170 0.001 0.000 0.296 76 I C 0.067 176.136 176.117 -0.080 0.000 0.992 76 I CA -0.927 60.283 61.300 -0.150 0.000 1.297 76 I CB 0.847 38.602 38.000 -0.407 0.000 1.410 76 I HN 0.075 nan 8.210 nan 0.000 0.507 77 L N 3.740 124.940 121.223 -0.038 0.000 2.375 77 L HA 0.269 4.609 4.340 0.001 0.000 0.271 77 L C 0.612 177.475 176.870 -0.011 0.000 1.107 77 L CA -0.464 54.365 54.840 -0.018 0.000 0.806 77 L CB -0.217 41.839 42.059 -0.004 0.000 1.146 77 L HN 0.429 nan 8.230 nan 0.000 0.447 78 E N 0.878 121.071 120.200 -0.011 0.000 2.415 78 E HA 0.033 4.383 4.350 0.001 0.000 0.260 78 E C -0.145 176.460 176.600 0.008 0.000 1.016 78 E CA -0.068 56.330 56.400 -0.003 0.000 0.924 78 E CB 0.422 30.119 29.700 -0.006 0.000 0.961 78 E HN 0.579 nan 8.360 nan 0.000 0.459 79 c N 0.000 118.611 118.600 0.018 0.000 2.653 79 c HA 0.000 4.570 4.570 0.001 0.000 0.325 79 c CA 0.000 56.341 56.329 0.021 0.000 1.963 79 c CB 0.000 42.526 42.510 0.026 0.000 2.134 79 c HN 0.000 nan 8.230 nan 0.000 0.568