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 1ceb_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 56.396 56.329 0.112 0.000 1.963 1 c CB 0.000 42.540 42.510 0.051 0.000 2.134 2 K N 0.538 120.954 120.400 0.026 0.000 2.156 2 K HA 0.778 5.099 4.320 0.001 0.000 0.250 2 K C -0.843 175.771 176.600 0.023 0.000 0.955 2 K CA 0.131 56.432 56.287 0.023 0.000 0.855 2 K CB 2.043 34.486 32.500 -0.096 0.000 1.101 2 K HN 0.869 nan 8.250 nan 0.000 0.434 3 T N 1.016 115.594 114.554 0.039 0.000 2.885 3 T HA 0.512 4.862 4.350 0.001 0.000 0.285 3 T C 0.540 175.251 174.700 0.018 0.000 1.019 3 T CA 0.784 62.899 62.100 0.024 0.000 1.010 3 T CB 0.992 69.876 68.868 0.026 0.000 1.022 3 T HN 0.955 nan 8.240 nan 0.000 0.466 4 G N 4.339 113.145 108.800 0.010 0.000 2.685 4 G HA2 -0.403 3.557 3.960 0.001 0.000 0.329 4 G HA3 -0.403 3.557 3.960 0.001 0.000 0.329 4 G C 0.663 175.566 174.900 0.005 0.000 1.271 4 G CA 1.209 46.313 45.100 0.007 0.000 1.003 4 G HN 1.205 nan 8.290 nan 0.000 0.549 5 N N 1.468 120.176 118.700 0.015 0.000 2.268 5 N HA 0.433 5.174 4.740 0.001 0.000 0.204 5 N C 1.234 176.766 175.510 0.037 0.000 1.124 5 N CA 1.208 54.270 53.050 0.021 0.000 0.838 5 N CB 0.239 38.742 38.487 0.028 0.000 0.994 5 N HN 2.098 nan 8.380 nan 0.000 0.489 6 G N 1.375 110.197 108.800 0.036 0.000 2.367 6 G HA2 -0.292 3.669 3.960 0.001 0.000 0.295 6 G HA3 -0.292 3.669 3.960 0.001 0.000 0.295 6 G C 0.774 175.724 174.900 0.083 0.000 1.019 6 G CA 0.167 45.304 45.100 0.063 0.000 1.224 6 G HN 0.294 nan 8.290 nan 0.000 0.510 7 K N -0.320 120.116 120.400 0.061 0.000 2.305 7 K HA 0.023 4.344 4.320 0.001 0.000 0.199 7 K C 1.603 178.222 176.600 0.032 0.000 1.047 7 K CA 1.130 57.443 56.287 0.043 0.000 0.976 7 K CB 0.013 32.535 32.500 0.037 0.000 0.765 7 K HN 0.701 nan 8.250 nan 0.000 0.474 8 N N -0.461 118.269 118.700 0.050 0.000 2.234 8 N HA -0.025 4.716 4.740 0.001 0.000 0.227 8 N C -0.639 174.908 175.510 0.062 0.000 1.151 8 N CA -0.329 52.741 53.050 0.033 0.000 0.865 8 N CB 0.234 38.733 38.487 0.020 0.000 1.066 8 N HN 0.020 nan 8.380 nan 0.000 0.515 9 Y N 2.154 122.438 120.300 -0.027 0.000 2.677 9 Y HA 0.064 4.615 4.550 0.001 0.000 0.335 9 Y C 0.073 175.953 175.900 -0.033 0.000 1.162 9 Y CA -0.154 57.931 58.100 -0.025 0.000 1.483 9 Y CB 0.362 38.813 38.460 -0.015 0.000 1.209 9 Y HN -0.073 nan 8.280 nan 0.000 0.528 10 R N 5.306 125.578 120.500 -0.380 0.000 2.816 10 R HA 0.317 4.658 4.340 0.001 0.000 0.382 10 R C 0.186 176.119 176.300 -0.612 0.000 1.140 10 R CA -0.186 55.644 56.100 -0.450 0.000 1.050 10 R CB 0.271 30.444 30.300 -0.211 0.000 1.396 10 R HN 0.880 nan 8.270 nan 0.000 0.583 11 G N -0.523 107.575 108.800 -1.170 0.000 2.528 11 G HA2 0.213 4.173 3.960 0.001 0.000 0.289 11 G HA3 0.213 4.173 3.960 0.001 0.000 0.289 11 G C 0.568 175.014 174.900 -0.757 0.000 1.192 11 G CA -0.230 44.379 45.100 -0.819 0.000 0.921 11 G HN 0.178 nan 8.290 nan 0.000 0.512 12 T N -1.098 113.126 114.554 -0.550 0.000 3.223 12 T HA 0.276 4.627 4.350 0.001 0.000 0.259 12 T C 0.955 175.495 174.700 -0.266 0.000 1.015 12 T CA -0.362 61.208 62.100 -0.883 0.000 0.908 12 T CB -0.203 68.208 68.868 -0.761 0.000 1.054 12 T HN 0.244 nan 8.240 nan 0.000 0.567 13 M N 2.983 122.632 119.600 0.082 0.000 2.248 13 M HA 0.132 4.612 4.480 0.001 0.000 0.345 13 M C 0.819 177.261 176.300 0.237 0.000 1.243 13 M CA 0.436 55.850 55.300 0.190 0.000 1.090 13 M CB 0.790 33.535 32.600 0.242 0.000 1.683 13 M HN 0.563 nan 8.290 nan 0.000 0.450 14 S N 1.845 117.661 115.700 0.194 0.000 2.847 14 S HA 0.318 4.788 4.470 0.001 0.000 0.254 14 S C -0.023 174.646 174.600 0.115 0.000 1.039 14 S CA -0.627 57.697 58.200 0.207 0.000 1.113 14 S CB 0.741 64.094 63.200 0.255 0.000 1.092 14 S HN 0.711 nan 8.310 nan 0.000 0.620 15 K N 1.901 122.357 120.400 0.094 0.000 2.435 15 K HA 0.554 4.874 4.320 0.001 0.000 0.251 15 K C 0.038 176.671 176.600 0.055 0.000 0.954 15 K CA -0.419 55.903 56.287 0.058 0.000 0.820 15 K CB 1.862 34.392 32.500 0.049 0.000 1.292 15 K HN 0.261 nan 8.250 nan 0.000 0.436 16 T N -0.140 114.436 114.554 0.038 0.000 2.750 16 T HA 0.071 4.421 4.350 0.001 0.000 0.351 16 T C 0.894 175.617 174.700 0.038 0.000 1.082 16 T CA -0.072 62.051 62.100 0.038 0.000 1.022 16 T CB 0.204 69.076 68.868 0.008 0.000 1.249 16 T HN 0.605 nan 8.240 nan 0.000 0.520 17 K N 0.037 120.462 120.400 0.042 0.000 2.366 17 K HA 0.099 4.419 4.320 0.001 0.000 0.198 17 K C 1.064 177.673 176.600 0.016 0.000 1.044 17 K CA 0.704 57.011 56.287 0.033 0.000 0.973 17 K CB -0.272 32.252 32.500 0.040 0.000 0.767 17 K HN 0.462 nan 8.250 nan 0.000 0.475 18 N N 0.763 119.467 118.700 0.007 0.000 2.378 18 N HA 0.094 4.835 4.740 0.001 0.000 0.243 18 N C -0.076 175.436 175.510 0.003 0.000 1.137 18 N CA -0.023 53.026 53.050 -0.000 0.000 0.862 18 N CB 0.946 39.425 38.487 -0.012 0.000 1.116 18 N HN 0.296 nan 8.380 nan 0.000 0.499 19 G N 1.339 110.145 108.800 0.010 0.000 2.296 19 G HA2 -0.299 3.662 3.960 0.001 0.000 0.282 19 G HA3 -0.299 3.662 3.960 0.001 0.000 0.282 19 G C 0.050 174.958 174.900 0.013 0.000 1.014 19 G CA 0.534 45.642 45.100 0.013 0.000 0.812 19 G HN 0.425 nan 8.290 nan 0.000 0.508 20 I N -0.165 120.411 120.570 0.011 0.000 2.437 20 I HA 0.719 4.890 4.170 0.001 0.000 0.298 20 I C 0.477 176.604 176.117 0.016 0.000 0.984 20 I CA -0.940 60.367 61.300 0.011 0.000 1.214 20 I CB 1.807 39.809 38.000 0.004 0.000 1.365 20 I HN 0.006 nan 8.210 nan 0.000 0.469 21 T N 7.109 121.673 114.554 0.016 0.000 2.870 21 T HA 0.188 4.538 4.350 0.001 0.000 0.300 21 T C -0.132 174.573 174.700 0.009 0.000 0.989 21 T CA -0.089 62.021 62.100 0.016 0.000 1.139 21 T CB -0.491 68.385 68.868 0.013 0.000 0.920 21 T HN 0.753 nan 8.240 nan 0.000 0.537 22 c N 5.090 123.691 118.600 0.001 0.000 2.662 22 c HA 0.238 4.808 4.570 0.001 0.000 0.420 22 c C 0.939 174.993 174.090 -0.060 0.000 1.314 22 c CA -0.536 55.770 56.329 -0.038 0.000 1.963 22 c CB -0.084 42.392 42.510 -0.058 0.000 2.686 22 c HN 0.804 nan 8.230 nan 0.000 0.609 23 Q N 2.101 121.859 119.800 -0.070 0.000 2.260 23 Q HA 0.209 4.550 4.340 0.001 0.000 0.238 23 Q C -0.274 175.621 176.000 -0.174 0.000 0.948 23 Q CA -0.476 55.285 55.803 -0.070 0.000 0.895 23 Q CB 0.620 29.361 28.738 0.005 0.000 1.218 23 Q HN 0.546 nan 8.270 nan 0.000 0.470 24 K N 2.140 122.478 120.400 -0.103 0.000 2.350 24 K HA -0.046 4.275 4.320 0.001 0.000 0.279 24 K C 0.458 177.073 176.600 0.024 0.000 1.027 24 K CA 0.298 56.543 56.287 -0.070 0.000 0.969 24 K CB 0.260 32.755 32.500 -0.008 0.000 0.954 24 K HN 0.710 nan 8.250 nan 0.000 0.474 25 W N 0.796 122.127 121.300 0.051 0.000 2.421 25 W HA -0.143 4.518 4.660 0.001 0.000 0.270 25 W C 1.583 178.137 176.519 0.057 0.000 1.233 25 W CA 0.653 58.056 57.345 0.096 0.000 1.226 25 W CB -0.032 29.473 29.460 0.076 0.000 1.121 25 W HN 0.510 nan 8.180 nan 0.000 0.579 26 S N -1.645 114.199 115.700 0.241 0.000 2.561 26 S HA 0.325 4.795 4.470 0.001 0.000 0.245 26 S C 0.068 174.708 174.600 0.067 0.000 1.001 26 S CA -0.483 57.794 58.200 0.129 0.000 1.002 26 S CB 0.225 63.483 63.200 0.097 0.000 0.805 26 S HN -0.030 nan 8.310 nan 0.000 0.458 27 S N 1.062 116.795 115.700 0.056 0.000 2.568 27 S HA 0.644 5.115 4.470 0.001 0.000 0.293 27 S C 0.000 174.593 174.600 -0.013 0.000 1.089 27 S CA -0.418 57.787 58.200 0.008 0.000 0.945 27 S CB 1.614 64.808 63.200 -0.010 0.000 1.077 27 S HN 0.382 nan 8.310 nan 0.000 0.485 28 T N 0.460 114.996 114.554 -0.029 0.000 3.415 28 T HA 0.489 4.839 4.350 0.001 0.000 0.282 28 T C -0.286 174.378 174.700 -0.060 0.000 1.007 28 T CA -0.441 61.632 62.100 -0.045 0.000 0.958 28 T CB 0.002 68.853 68.868 -0.027 0.000 1.171 28 T HN 0.332 nan 8.240 nan 0.000 0.500 29 S N 1.916 117.564 115.700 -0.086 0.000 2.543 29 S HA 0.473 4.943 4.470 0.001 0.000 0.273 29 S C -2.323 172.172 174.600 -0.175 0.000 1.152 29 S CA -1.100 57.024 58.200 -0.127 0.000 0.910 29 S CB 2.139 65.286 63.200 -0.088 0.000 1.105 29 S HN -0.069 nan 8.310 nan 0.000 0.465 30 P HA 0.011 nan 4.420 nan 0.000 0.225 30 P C -0.520 176.502 177.300 -0.463 0.000 1.148 30 P CA 1.030 63.873 63.100 -0.427 0.000 0.779 30 P CB -0.141 31.176 31.700 -0.639 0.000 0.780 31 H N -1.643 117.403 119.070 -0.039 0.000 2.637 31 H HA 0.484 5.040 4.556 0.001 0.000 0.363 31 H C -0.004 175.225 175.328 -0.164 0.000 1.131 31 H CA -0.999 55.002 56.048 -0.078 0.000 1.183 31 H CB 1.703 31.438 29.762 -0.046 0.000 1.637 31 H HN -0.218 nan 8.280 nan 0.000 0.531 32 R N 3.359 123.842 120.500 -0.027 0.000 2.216 32 R HA 0.280 4.620 4.340 0.001 0.000 0.332 32 R C -2.634 173.546 176.300 -0.199 0.000 1.056 32 R CA -1.681 54.366 56.100 -0.088 0.000 0.901 32 R CB 0.384 30.666 30.300 -0.029 0.000 1.039 32 R HN 0.438 nan 8.270 nan 0.000 0.456 33 P HA 0.231 nan 4.420 nan 0.000 0.284 33 P C -0.070 177.277 177.300 0.077 0.000 1.253 33 P CA -0.278 62.593 63.100 -0.381 0.000 0.800 33 P CB 1.462 33.017 31.700 -0.240 0.000 0.961 34 R N 1.395 122.101 120.500 0.343 0.000 2.161 34 R HA 0.117 4.458 4.340 0.001 0.000 0.213 34 R C 0.492 176.839 176.300 0.079 0.000 1.055 34 R CA 1.071 57.303 56.100 0.220 0.000 0.996 34 R CB -0.972 29.454 30.300 0.210 0.000 0.901 34 R HN 0.486 nan 8.270 nan 0.000 0.456 35 F N 0.771 120.958 119.950 0.396 0.000 2.402 35 F HA 0.596 5.123 4.527 0.001 0.000 0.355 35 F C 0.467 176.490 175.800 0.372 0.000 1.123 35 F CA -1.473 56.675 58.000 0.248 0.000 1.021 35 F CB 1.980 40.993 39.000 0.022 0.000 1.160 35 F HN 0.206 nan 8.300 nan 0.000 0.451 36 S N 2.375 118.311 115.700 0.394 0.000 2.638 36 S HA 0.595 5.066 4.470 0.001 0.000 0.274 36 S C -2.630 172.070 174.600 0.167 0.000 1.157 36 S CA -1.467 56.899 58.200 0.278 0.000 0.826 36 S CB 2.318 65.647 63.200 0.215 0.000 1.139 36 S HN 0.150 nan 8.310 nan 0.000 0.474 37 P HA 0.060 nan 4.420 nan 0.000 0.220 37 P C 1.423 178.742 177.300 0.032 0.000 1.148 37 P CA 1.651 64.767 63.100 0.028 0.000 0.803 37 P CB -0.363 31.348 31.700 0.018 0.000 0.782 38 A N -0.627 122.221 122.820 0.048 0.000 1.969 38 A HA -0.089 4.231 4.320 0.001 0.000 0.218 38 A C 2.060 179.625 177.584 -0.032 0.000 1.169 38 A CA 2.103 54.147 52.037 0.011 0.000 0.635 38 A CB -1.463 17.547 19.000 0.015 0.000 0.810 38 A HN 0.205 nan 8.150 nan 0.000 0.445 39 T N -1.585 112.943 114.554 -0.043 0.000 2.971 39 T HA 0.177 4.528 4.350 0.001 0.000 0.252 39 T C -0.339 174.043 174.700 -0.530 0.000 1.022 39 T CA 0.383 62.320 62.100 -0.272 0.000 0.980 39 T CB -0.010 68.678 68.868 -0.300 0.000 1.044 39 T HN 0.608 nan 8.240 nan 0.000 0.501 40 H N 0.497 119.543 119.070 -0.040 0.000 2.429 40 H HA 0.299 4.855 4.556 0.001 0.000 0.231 40 H C -2.281 173.015 175.328 -0.055 0.000 1.416 40 H CA -1.816 54.211 56.048 -0.035 0.000 1.443 40 H CB 0.798 30.560 29.762 -0.001 0.000 1.591 40 H HN -0.018 nan 8.280 nan 0.000 0.507 41 P HA -0.038 nan 4.420 nan 0.000 0.226 41 P C 0.760 178.051 177.300 -0.015 0.000 1.153 41 P CA 0.805 63.900 63.100 -0.009 0.000 0.777 41 P CB 0.552 32.240 31.700 -0.020 0.000 0.794 42 S N -0.473 115.227 115.700 0.001 0.000 2.577 42 S HA 0.087 4.557 4.470 0.001 0.000 0.219 42 S C 1.175 175.755 174.600 -0.033 0.000 0.962 42 S CA 0.132 58.324 58.200 -0.013 0.000 0.921 42 S CB -0.215 62.986 63.200 0.001 0.000 0.789 42 S HN 0.115 nan 8.310 nan 0.000 0.497 43 E N 0.558 120.722 120.200 -0.062 0.000 2.481 43 E HA 0.212 4.563 4.350 0.001 0.000 0.198 43 E C 1.185 177.667 176.600 -0.198 0.000 1.027 43 E CA 0.106 56.431 56.400 -0.125 0.000 0.900 43 E CB 0.384 29.995 29.700 -0.149 0.000 0.993 43 E HN 0.483 nan 8.360 nan 0.000 0.482 44 G N 1.702 110.397 108.800 -0.174 0.000 2.160 44 G HA2 -0.260 3.700 3.960 0.001 0.000 0.244 44 G HA3 -0.260 3.700 3.960 0.001 0.000 0.244 44 G C 0.268 174.981 174.900 -0.311 0.000 1.022 44 G CA 0.013 45.005 45.100 -0.179 0.000 0.741 44 G HN 0.193 nan 8.290 nan 0.000 0.508 45 L N 1.945 122.893 121.223 -0.458 0.000 2.869 45 L HA 0.209 4.549 4.340 0.001 0.000 0.240 45 L C 1.404 177.996 176.870 -0.464 0.000 1.448 45 L CA 0.272 54.562 54.840 -0.917 0.000 1.158 45 L CB -0.880 40.666 42.059 -0.855 0.000 1.497 45 L HN 0.586 nan 8.230 nan 0.000 0.447 46 E N -0.815 119.265 120.200 -0.200 0.000 2.319 46 E HA 0.227 4.578 4.350 0.001 0.000 0.268 46 E C 0.278 176.905 176.600 0.045 0.000 1.050 46 E CA -0.607 55.798 56.400 0.008 0.000 0.878 46 E CB 1.279 31.012 29.700 0.055 0.000 1.066 46 E HN 0.056 nan 8.360 nan 0.000 0.406 47 E N 1.543 121.666 120.200 -0.127 0.000 3.521 47 E HA -0.301 4.050 4.350 0.001 0.000 0.371 47 E C 0.709 177.209 176.600 -0.167 0.000 1.564 47 E CA 2.096 58.272 56.400 -0.373 0.000 1.834 47 E CB -1.010 27.992 29.700 -1.164 0.000 1.742 47 E HN 0.943 nan 8.360 nan 0.000 0.445 48 N N 0.154 118.630 118.700 -0.373 0.000 2.197 48 N HA -0.008 4.733 4.740 0.001 0.000 0.228 48 N C -0.198 175.345 175.510 0.054 0.000 1.212 48 N CA -0.162 52.781 53.050 -0.179 0.000 0.883 48 N CB -0.103 38.289 38.487 -0.157 0.000 1.107 48 N HN 0.141 nan 8.380 nan 0.000 0.519 49 Y N 1.191 121.638 120.300 0.244 0.000 2.812 49 Y HA -0.072 4.479 4.550 0.001 0.000 0.348 49 Y C 1.309 177.430 175.900 0.368 0.000 1.274 49 Y CA -1.244 57.010 58.100 0.257 0.000 1.489 49 Y CB -0.020 38.544 38.460 0.173 0.000 1.348 49 Y HN 0.052 nan 8.280 nan 0.000 0.646 50 c N 5.147 124.052 118.600 0.508 0.000 2.415 50 c HA 0.550 5.121 4.570 0.001 0.000 0.369 50 c C 0.480 174.827 174.090 0.428 0.000 1.279 50 c CA -0.785 55.794 56.329 0.416 0.000 1.886 50 c CB -0.695 41.988 42.510 0.288 0.000 2.468 50 c HN 0.570 nan 8.230 nan 0.000 0.553 51 R N 2.367 122.978 120.500 0.186 0.000 2.808 51 R HA 0.348 4.689 4.340 0.001 0.000 0.272 51 R C -1.035 174.980 176.300 -0.475 0.000 0.995 51 R CA -0.704 55.346 56.100 -0.082 0.000 0.917 51 R CB 1.343 31.477 30.300 -0.277 0.000 1.217 51 R HN 0.537 nan 8.270 nan 0.000 0.471 52 N N 2.179 120.715 118.700 -0.273 0.000 3.112 52 N HA 0.245 4.986 4.740 0.001 0.000 0.270 52 N C -1.968 173.466 175.510 -0.127 0.000 1.385 52 N CA -2.086 50.871 53.050 -0.155 0.000 0.986 52 N CB 0.821 39.345 38.487 0.062 0.000 1.261 52 N HN 0.187 nan 8.380 nan 0.000 0.495 53 P HA -0.045 nan 4.420 nan 0.000 0.216 53 P C 0.621 177.930 177.300 0.016 0.000 1.153 53 P CA 1.113 64.106 63.100 -0.179 0.000 0.844 53 P CB 0.308 31.823 31.700 -0.308 0.000 0.787 54 D N -1.742 118.686 120.400 0.046 0.000 2.347 54 D HA -0.109 4.531 4.640 0.001 0.000 0.213 54 D C 0.489 176.867 176.300 0.130 0.000 0.985 54 D CA 0.149 54.227 54.000 0.131 0.000 0.879 54 D CB -1.281 39.569 40.800 0.083 0.000 0.919 54 D HN 0.232 nan 8.370 nan 0.000 0.526 55 N N 0.774 119.555 118.700 0.135 0.000 2.806 55 N HA -0.171 4.569 4.740 0.001 0.000 0.248 55 N C -1.102 174.488 175.510 0.133 0.000 1.081 55 N CA 0.240 53.361 53.050 0.119 0.000 0.680 55 N CB -1.233 37.305 38.487 0.084 0.000 0.941 55 N HN 0.193 nan 8.380 nan 0.000 0.554 56 D N 1.091 121.615 120.400 0.207 0.000 2.458 56 D HA 0.100 4.740 4.640 0.001 0.000 0.243 56 D C -0.900 175.455 176.300 0.092 0.000 1.146 56 D CA -1.440 52.657 54.000 0.163 0.000 0.877 56 D CB 1.159 42.113 40.800 0.257 0.000 1.176 56 D HN 0.272 nan 8.370 nan 0.000 0.461 57 P HA -0.172 nan 4.420 nan 0.000 0.216 57 P C 0.882 178.124 177.300 -0.097 0.000 1.150 57 P CA 1.228 64.311 63.100 -0.029 0.000 0.837 57 P CB 0.116 31.793 31.700 -0.038 0.000 0.786 58 Q N -0.413 119.255 119.800 -0.221 0.000 2.591 58 Q HA 0.174 4.515 4.340 0.001 0.000 0.219 58 Q C 0.852 176.643 176.000 -0.348 0.000 0.981 58 Q CA 0.434 55.924 55.803 -0.522 0.000 0.945 58 Q CB -0.563 27.427 28.738 -1.246 0.000 0.985 58 Q HN 0.290 nan 8.270 nan 0.000 0.542 59 G N 1.293 110.105 108.800 0.021 0.000 2.781 59 G HA2 -0.190 3.770 3.960 0.001 0.000 0.683 59 G HA3 -0.190 3.770 3.960 0.001 0.000 0.683 59 G C -2.791 172.422 174.900 0.522 0.000 1.390 59 G CA -1.205 44.003 45.100 0.181 0.000 0.850 59 G HN 0.003 nan 8.290 nan 0.000 0.557 60 P HA 0.235 nan 4.420 nan 0.000 0.268 60 P C 0.394 177.936 177.300 0.404 0.000 1.189 60 P CA 1.021 64.238 63.100 0.195 0.000 0.771 60 P CB 0.173 31.881 31.700 0.015 0.000 0.822 61 W N 0.171 121.556 121.300 0.142 0.000 2.871 61 W HA 0.584 5.244 4.660 0.001 0.000 0.416 61 W C -1.513 175.007 176.519 0.002 0.000 1.108 61 W CA -0.793 56.557 57.345 0.009 0.000 1.179 61 W CB 0.321 29.660 29.460 -0.202 0.000 1.479 61 W HN 0.673 nan 8.180 nan 0.000 0.598 62 c N -1.037 117.701 118.600 0.229 0.000 3.311 62 c HA 0.702 5.273 4.570 0.001 0.000 0.325 62 c C -1.035 172.965 174.090 -0.151 0.000 1.352 62 c CA -0.971 55.200 56.329 -0.264 0.000 1.308 62 c CB 0.895 43.244 42.510 -0.269 0.000 1.619 62 c HN 0.614 nan 8.230 nan 0.000 0.469 63 Y N 0.846 121.044 120.300 -0.170 0.000 2.304 63 Y HA 0.528 5.079 4.550 0.001 0.000 0.327 63 Y C 1.410 177.309 175.900 -0.001 0.000 1.209 63 Y CA 0.535 58.651 58.100 0.026 0.000 1.299 63 Y CB 1.016 39.536 38.460 0.101 0.000 1.249 63 Y HN 0.817 nan 8.280 nan 0.000 0.519 64 T N 0.289 114.997 114.554 0.258 0.000 2.936 64 T HA 0.165 4.516 4.350 0.001 0.000 0.282 64 T C 0.972 175.790 174.700 0.197 0.000 1.003 64 T CA -0.308 61.895 62.100 0.172 0.000 1.005 64 T CB 0.991 69.933 68.868 0.123 0.000 1.097 64 T HN 0.793 nan 8.240 nan 0.000 0.532 65 T N -1.546 113.053 114.554 0.076 0.000 3.129 65 T HA 0.111 4.462 4.350 0.001 0.000 0.251 65 T C 0.309 175.013 174.700 0.006 0.000 1.117 65 T CA -0.223 61.880 62.100 0.005 0.000 1.034 65 T CB -0.089 68.772 68.868 -0.012 0.000 0.968 65 T HN 0.430 nan 8.240 nan 0.000 0.526 66 D N 2.508 122.956 120.400 0.081 0.000 2.280 66 D HA 0.271 4.912 4.640 0.001 0.000 0.243 66 D C -1.651 174.742 176.300 0.153 0.000 1.129 66 D CA -2.791 51.254 54.000 0.076 0.000 0.848 66 D CB 1.933 42.768 40.800 0.059 0.000 1.107 66 D HN -0.045 nan 8.370 nan 0.000 0.471 67 P HA -0.075 nan 4.420 nan 0.000 0.228 67 P C 0.014 177.453 177.300 0.233 0.000 1.151 67 P CA 0.947 64.129 63.100 0.137 0.000 0.770 67 P CB 0.242 31.959 31.700 0.027 0.000 0.786 68 E N -0.621 119.663 120.200 0.139 0.000 2.501 68 E HA 0.099 4.449 4.350 0.001 0.000 0.200 68 E C 0.405 177.022 176.600 0.028 0.000 1.016 68 E CA -0.100 56.345 56.400 0.075 0.000 0.921 68 E CB 0.185 29.907 29.700 0.036 0.000 1.034 68 E HN 0.101 nan 8.360 nan 0.000 0.468 69 K N 1.369 121.794 120.400 0.042 0.000 2.626 69 K HA 0.216 4.537 4.320 0.001 0.000 0.223 69 K C 0.425 176.906 176.600 -0.199 0.000 0.992 69 K CA -0.448 55.790 56.287 -0.081 0.000 1.024 69 K CB 0.617 33.066 32.500 -0.085 0.000 1.225 69 K HN -0.188 nan 8.250 nan 0.000 0.498 70 R N 1.841 122.131 120.500 -0.349 0.000 2.112 70 R HA -0.173 4.168 4.340 0.001 0.000 0.242 70 R C -0.100 176.112 176.300 -0.146 0.000 1.137 70 R CA 2.315 58.091 56.100 -0.539 0.000 0.944 70 R CB -0.114 30.095 30.300 -0.152 0.000 0.857 70 R HN 0.673 nan 8.270 nan 0.000 0.435 71 Y N -2.131 118.000 120.300 -0.281 0.000 2.638 71 Y HA 0.564 5.115 4.550 0.001 0.000 0.335 71 Y C -1.795 173.904 175.900 -0.336 0.000 1.155 71 Y CA -1.997 55.902 58.100 -0.335 0.000 1.046 71 Y CB 1.415 39.510 38.460 -0.608 0.000 1.303 71 Y HN -0.010 nan 8.280 nan 0.000 0.460 72 D N 0.241 120.324 120.400 -0.528 0.000 2.654 72 D HA 0.305 4.945 4.640 0.001 0.000 0.231 72 D C -1.778 174.359 176.300 -0.271 0.000 1.239 72 D CA -0.654 53.022 54.000 -0.539 0.000 0.790 72 D CB 1.397 42.004 40.800 -0.321 0.000 1.480 72 D HN 0.529 nan 8.370 nan 0.000 0.442 73 Y N 0.089 120.394 120.300 0.010 0.000 2.357 73 Y HA 0.384 4.934 4.550 0.001 0.000 0.340 73 Y C 0.835 176.776 175.900 0.068 0.000 1.260 73 Y CA -0.342 57.834 58.100 0.126 0.000 1.425 73 Y CB 0.628 39.142 38.460 0.090 0.000 1.326 73 Y HN 0.288 nan 8.280 nan 0.000 0.580 74 c N 0.890 119.631 118.600 0.234 0.000 2.454 74 c HA 0.359 4.930 4.570 0.001 0.000 0.336 74 c C -0.522 173.609 174.090 0.070 0.000 1.189 74 c CA -1.145 55.255 56.329 0.118 0.000 1.877 74 c CB 1.241 43.811 42.510 0.100 0.000 2.348 74 c HN 0.636 nan 8.230 nan 0.000 0.508 75 D N 2.328 122.742 120.400 0.022 0.000 2.467 75 D HA 0.439 5.079 4.640 0.001 0.000 0.220 75 D C -0.469 175.799 176.300 -0.054 0.000 1.103 75 D CA 0.074 54.067 54.000 -0.012 0.000 0.886 75 D CB 0.689 41.490 40.800 0.002 0.000 1.025 75 D HN 0.258 nan 8.370 nan 0.000 0.514 76 I N 2.514 123.018 120.570 -0.110 0.000 2.474 76 I HA 0.316 4.487 4.170 0.001 0.000 0.294 76 I C 0.076 176.127 176.117 -0.110 0.000 1.005 76 I CA -1.012 60.175 61.300 -0.187 0.000 1.113 76 I CB 1.274 38.993 38.000 -0.468 0.000 1.289 76 I HN 0.038 nan 8.210 nan 0.000 0.436 77 L N 4.655 125.834 121.223 -0.073 0.000 2.334 77 L HA 0.337 4.677 4.340 0.001 0.000 0.277 77 L C 0.865 177.716 176.870 -0.032 0.000 1.075 77 L CA -0.265 54.552 54.840 -0.038 0.000 0.804 77 L CB 0.117 42.166 42.059 -0.017 0.000 1.174 77 L HN 0.440 nan 8.230 nan 0.000 0.438 78 E N 0.410 120.596 120.200 -0.024 0.000 2.438 78 E HA -0.033 4.318 4.350 0.001 0.000 0.261 78 E C -0.233 176.366 176.600 -0.001 0.000 1.103 78 E CA 0.092 56.483 56.400 -0.014 0.000 0.959 78 E CB 0.810 30.503 29.700 -0.011 0.000 0.958 78 E HN 0.610 nan 8.360 nan 0.000 0.447 79 c N 0.000 118.604 118.600 0.006 0.000 2.653 79 c HA 0.000 4.571 4.570 0.001 0.000 0.325 79 c CA 0.000 56.338 56.329 0.016 0.000 1.963 79 c CB 0.000 42.525 42.510 0.026 0.000 2.134 79 c HN 0.000 nan 8.230 nan 0.000 0.568