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 1bte_1_B DATA FIRST_RESID 7 DATA SEQUENCE ETQEcLFFNA NWERDRTNQT GVEPcYGDKD KRRHcFATWK NISGSIEIVK DATA SEQUENCE QGcWLDDINc YDRTDcIEKK DSPEVYFccc EGNMcNEKFS YFPE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.590 176.600 -0.017 0.000 1.382 7 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 7 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 8 T N 1.300 115.841 114.554 -0.022 0.000 2.833 8 T HA 0.493 4.842 4.350 -0.001 0.000 0.297 8 T C 0.328 175.032 174.700 0.008 0.000 1.015 8 T CA -0.265 61.832 62.100 -0.004 0.000 0.963 8 T CB 1.474 70.338 68.868 -0.006 0.000 0.955 8 T HN 0.172 nan 8.240 nan 0.000 0.449 9 Q N 1.391 121.193 119.800 0.004 0.000 2.316 9 Q HA 0.218 4.557 4.340 -0.001 0.000 0.235 9 Q C 0.448 176.425 176.000 -0.039 0.000 0.863 9 Q CA 0.102 55.897 55.803 -0.012 0.000 0.939 9 Q CB 0.891 29.624 28.738 -0.009 0.000 1.108 9 Q HN 0.840 nan 8.270 nan 0.000 0.522 10 E N -1.563 118.630 120.200 -0.013 0.000 2.375 10 E HA 0.621 4.970 4.350 -0.001 0.000 0.280 10 E C -1.320 175.295 176.600 0.025 0.000 0.972 10 E CA -0.937 55.454 56.400 -0.016 0.000 0.782 10 E CB 1.365 31.047 29.700 -0.029 0.000 1.229 10 E HN -0.042 nan 8.360 nan 0.000 0.439 11 c N 1.594 120.221 118.600 0.045 0.000 3.090 11 c HA 0.426 4.996 4.570 -0.001 0.000 0.305 11 c C -0.442 173.698 174.090 0.083 0.000 1.292 11 c CA -0.986 55.385 56.329 0.071 0.000 1.482 11 c CB 1.642 44.217 42.510 0.109 0.000 1.897 11 c HN 0.802 nan 8.230 nan 0.000 0.469 12 L N 2.419 123.681 121.223 0.065 0.000 2.499 12 L HA 0.283 4.622 4.340 -0.001 0.000 0.273 12 L C -0.616 176.326 176.870 0.119 0.000 1.195 12 L CA 0.712 55.600 54.840 0.080 0.000 0.882 12 L CB 0.049 42.137 42.059 0.048 0.000 1.133 12 L HN 0.776 nan 8.230 nan 0.000 0.483 13 F N 6.483 126.441 119.950 0.014 0.000 2.469 13 F HA 0.547 5.067 4.527 -0.012 0.000 0.332 13 F C -1.116 174.735 175.800 0.084 0.000 1.103 13 F CA -0.778 57.238 58.000 0.025 0.000 0.979 13 F CB 1.403 40.407 39.000 0.007 0.000 1.137 13 F HN 0.364 nan 8.300 nan 0.000 0.463 14 F N 5.611 125.056 119.950 -0.842 0.000 2.608 14 F HA 0.423 4.942 4.527 -0.013 0.000 0.309 14 F C -1.744 173.606 175.800 -0.749 0.000 1.103 14 F CA -0.732 56.915 58.000 -0.588 0.000 0.954 14 F CB 1.514 40.334 39.000 -0.301 0.000 1.267 14 F HN 0.473 nan 8.300 nan 0.000 0.444 15 N N 3.452 121.951 118.700 -0.335 0.000 2.558 15 N HA 0.474 5.213 4.740 -0.001 0.000 0.285 15 N C -0.091 175.547 175.510 0.212 0.000 1.112 15 N CA 0.230 53.264 53.050 -0.025 0.000 0.857 15 N CB 1.823 40.320 38.487 0.017 0.000 1.376 15 N HN 0.724 nan 8.380 nan 0.000 0.526 16 A N 3.134 126.170 122.820 0.360 0.000 2.067 16 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 16 A C 1.335 179.088 177.584 0.282 0.000 1.158 16 A CA 1.102 53.374 52.037 0.391 0.000 0.661 16 A CB -0.287 18.903 19.000 0.316 0.000 0.801 16 A HN 0.642 nan 8.150 nan 0.000 0.452 17 N N 0.278 119.097 118.700 0.200 0.000 2.378 17 N HA 0.030 4.769 4.740 -0.001 0.000 0.243 17 N C 1.116 176.659 175.510 0.055 0.000 1.137 17 N CA -0.013 53.082 53.050 0.075 0.000 0.862 17 N CB -0.257 38.276 38.487 0.076 0.000 1.116 17 N HN 0.715 nan 8.380 nan 0.000 0.499 18 W N -0.554 120.769 121.300 0.039 0.000 2.350 18 W HA -0.104 4.560 4.660 0.007 0.000 0.289 18 W C 1.068 177.611 176.519 0.039 0.000 1.215 18 W CA 0.557 57.929 57.345 0.046 0.000 1.236 18 W CB -0.600 28.869 29.460 0.015 0.000 1.130 18 W HN 0.261 nan 8.180 nan 0.000 0.541 19 E N 0.736 120.413 120.200 -0.872 0.000 2.072 19 E HA -0.144 4.205 4.350 -0.001 0.000 0.190 19 E C 2.434 178.848 176.600 -0.309 0.000 0.982 19 E CA 1.240 57.160 56.400 -0.801 0.000 0.803 19 E CB -0.038 29.054 29.700 -1.013 0.000 0.755 19 E HN 0.202 nan 8.360 nan 0.000 0.453 20 R N 0.236 120.602 120.500 -0.223 0.000 2.115 20 R HA -0.062 4.277 4.340 -0.001 0.000 0.226 20 R C 1.392 177.674 176.300 -0.030 0.000 1.100 20 R CA 1.264 57.303 56.100 -0.101 0.000 0.980 20 R CB 0.140 30.394 30.300 -0.077 0.000 0.875 20 R HN 0.108 nan 8.270 nan 0.000 0.445 21 D N 0.082 120.489 120.400 0.012 0.000 2.347 21 D HA -0.002 4.637 4.640 -0.001 0.000 0.213 21 D C -0.072 176.281 176.300 0.088 0.000 0.985 21 D CA 0.339 54.380 54.000 0.068 0.000 0.879 21 D CB 0.334 41.209 40.800 0.123 0.000 0.919 21 D HN -0.056 nan 8.370 nan 0.000 0.526 22 R N 0.449 121.002 120.500 0.089 0.000 3.261 22 R HA -0.118 4.221 4.340 -0.001 0.000 0.257 22 R C 0.089 176.482 176.300 0.154 0.000 1.014 22 R CA 0.642 56.809 56.100 0.111 0.000 0.681 22 R CB -3.324 27.017 30.300 0.068 0.000 1.155 22 R HN 0.401 nan 8.270 nan 0.000 0.424 23 T N -3.445 111.255 114.554 0.243 0.000 2.858 23 T HA 0.598 4.948 4.350 -0.001 0.000 0.285 23 T C 0.354 175.222 174.700 0.281 0.000 1.052 23 T CA -0.986 61.256 62.100 0.237 0.000 1.009 23 T CB 1.844 70.915 68.868 0.338 0.000 1.241 23 T HN 0.054 nan 8.240 nan 0.000 0.542 24 N N 1.044 119.846 118.700 0.171 0.000 2.381 24 N HA 0.097 4.836 4.740 -0.001 0.000 0.241 24 N C 1.021 176.591 175.510 0.099 0.000 1.279 24 N CA -0.216 52.885 53.050 0.085 0.000 0.896 24 N CB 0.577 39.083 38.487 0.031 0.000 1.118 24 N HN 0.850 nan 8.380 nan 0.000 0.438 25 Q N -0.386 119.196 119.800 -0.363 0.000 2.123 25 Q HA -0.024 4.315 4.340 -0.001 0.000 0.196 25 Q C -0.106 175.585 176.000 -0.515 0.000 0.958 25 Q CA 0.855 56.247 55.803 -0.686 0.000 0.841 25 Q CB 0.302 28.213 28.738 -1.378 0.000 0.915 25 Q HN 0.813 nan 8.270 nan 0.000 0.455 26 T N -3.607 110.766 114.554 -0.303 0.000 2.883 26 T HA 0.805 5.154 4.350 -0.001 0.000 0.296 26 T C -0.034 174.719 174.700 0.088 0.000 1.117 26 T CA -0.346 61.675 62.100 -0.132 0.000 1.006 26 T CB 2.100 70.843 68.868 -0.210 0.000 1.191 26 T HN 0.336 nan 8.240 nan 0.000 0.508 27 G N -0.227 108.676 108.800 0.172 0.000 2.452 27 G HA2 0.463 4.422 3.960 -0.001 0.000 0.224 27 G HA3 0.463 4.422 3.960 -0.001 0.000 0.224 27 G C -1.930 173.042 174.900 0.120 0.000 1.208 27 G CA -0.097 45.061 45.100 0.097 0.000 0.946 27 G HN 1.202 nan 8.290 nan 0.000 0.481 28 V N 1.189 121.131 119.914 0.046 0.000 2.407 28 V HA 0.573 4.693 4.120 -0.001 0.000 0.291 28 V C -0.242 175.840 176.094 -0.020 0.000 1.018 28 V CA -0.532 61.790 62.300 0.035 0.000 0.842 28 V CB 1.405 33.230 31.823 0.002 0.000 0.996 28 V HN 0.735 nan 8.190 nan 0.000 0.426 29 E N 6.780 126.998 120.200 0.030 0.000 2.227 29 E HA 0.422 4.771 4.350 -0.001 0.000 0.282 29 E C -2.538 174.004 176.600 -0.097 0.000 1.015 29 E CA -2.097 54.273 56.400 -0.051 0.000 0.823 29 E CB 1.827 31.591 29.700 0.106 0.000 1.081 29 E HN 0.412 nan 8.360 nan 0.000 0.396 30 P HA 0.097 nan 4.420 nan 0.000 0.281 30 P C -0.117 176.893 177.300 -0.483 0.000 1.252 30 P CA -0.300 62.565 63.100 -0.392 0.000 0.778 30 P CB 0.979 32.327 31.700 -0.588 0.000 0.895 31 c N 1.089 119.498 118.600 -0.319 0.000 2.590 31 c HA 0.082 4.652 4.570 -0.001 0.000 0.272 31 c C 0.177 174.214 174.090 -0.088 0.000 1.338 31 c CA -0.141 56.097 56.329 -0.151 0.000 1.746 31 c CB -1.711 40.802 42.510 0.006 0.000 2.020 31 c HN 0.583 nan 8.230 nan 0.000 0.531 32 Y N 0.953 121.274 120.300 0.036 0.000 2.983 32 Y HA -0.121 4.433 4.550 0.007 0.000 0.185 32 Y C 0.981 176.898 175.900 0.028 0.000 1.476 32 Y CA 0.512 58.627 58.100 0.025 0.000 0.866 32 Y CB -1.892 36.578 38.460 0.017 0.000 1.331 32 Y HN 0.433 nan 8.280 nan 0.000 0.403 33 G N 0.309 109.191 108.800 0.138 0.000 2.531 33 G HA2 0.680 4.639 3.960 -0.001 0.000 0.313 33 G HA3 0.680 4.639 3.960 -0.001 0.000 0.313 33 G C -0.232 174.719 174.900 0.085 0.000 1.238 33 G CA -0.060 45.100 45.100 0.101 0.000 0.994 33 G HN 0.478 nan 8.290 nan 0.000 0.493 34 D N -3.661 116.778 120.400 0.064 0.000 2.825 34 D HA 0.558 5.198 4.640 -0.001 0.000 0.327 34 D C 1.336 177.659 176.300 0.039 0.000 1.277 34 D CA 0.085 54.114 54.000 0.049 0.000 0.950 34 D CB 0.437 41.264 40.800 0.045 0.000 1.438 34 D HN 0.580 nan 8.370 nan 0.000 0.526 35 K N -0.024 120.395 120.400 0.032 0.000 2.015 35 K HA -0.196 4.123 4.320 -0.001 0.000 0.216 35 K C 1.597 178.215 176.600 0.030 0.000 1.052 35 K CA 2.613 58.916 56.287 0.027 0.000 0.937 35 K CB -1.630 30.883 32.500 0.023 0.000 0.719 35 K HN 0.570 nan 8.250 nan 0.000 0.446 36 D N -0.142 120.277 120.400 0.031 0.000 2.234 36 D HA 0.031 4.670 4.640 -0.001 0.000 0.205 36 D C 0.068 176.395 176.300 0.045 0.000 0.962 36 D CA 0.768 54.788 54.000 0.034 0.000 0.855 36 D CB 0.253 41.070 40.800 0.029 0.000 0.951 36 D HN 0.485 nan 8.370 nan 0.000 0.500 37 K N 0.926 121.356 120.400 0.049 0.000 2.300 37 K HA 0.501 4.820 4.320 -0.001 0.000 0.264 37 K C 0.009 176.651 176.600 0.069 0.000 1.083 37 K CA -0.294 56.032 56.287 0.064 0.000 0.958 37 K CB 1.167 33.705 32.500 0.064 0.000 1.318 37 K HN -0.093 nan 8.250 nan 0.000 0.448 38 R N 3.734 124.281 120.500 0.078 0.000 2.220 38 R HA 0.164 4.503 4.340 -0.001 0.000 0.340 38 R C 0.109 176.451 176.300 0.070 0.000 1.076 38 R CA -0.450 55.681 56.100 0.051 0.000 0.920 38 R CB -0.182 30.145 30.300 0.045 0.000 1.062 38 R HN 0.433 nan 8.270 nan 0.000 0.469 39 R N 1.258 121.777 120.500 0.031 0.000 2.543 39 R HA 0.529 4.869 4.340 -0.001 0.000 0.268 39 R C -0.428 175.848 176.300 -0.040 0.000 1.067 39 R CA -0.501 55.660 56.100 0.102 0.000 1.142 39 R CB 0.942 31.300 30.300 0.097 0.000 1.110 39 R HN 0.832 nan 8.270 nan 0.000 0.549 40 H N -1.220 117.979 119.070 0.213 0.000 2.985 40 H HA 0.351 4.905 4.556 -0.003 0.000 0.360 40 H C -0.508 174.981 175.328 0.268 0.000 1.221 40 H CA -0.688 55.487 56.048 0.213 0.000 1.121 40 H CB 2.110 32.003 29.762 0.218 0.000 1.854 40 H HN 0.457 nan 8.280 nan 0.000 0.551 41 c N 1.624 120.429 118.600 0.341 0.000 2.349 41 c HA 0.642 5.211 4.570 -0.001 0.000 0.361 41 c C -0.225 174.066 174.090 0.335 0.000 1.189 41 c CA -0.583 55.930 56.329 0.306 0.000 2.155 41 c CB -0.094 42.508 42.510 0.153 0.000 2.336 41 c HN 0.665 nan 8.230 nan 0.000 0.540 42 F N -0.435 119.560 119.950 0.075 0.000 2.662 42 F HA 0.866 5.398 4.527 0.009 0.000 0.312 42 F C -0.661 175.062 175.800 -0.128 0.000 1.113 42 F CA -1.124 56.802 58.000 -0.123 0.000 0.951 42 F CB 0.877 39.783 39.000 -0.155 0.000 1.344 42 F HN 0.770 nan 8.300 nan 0.000 0.462 43 A N 1.012 123.626 122.820 -0.343 0.000 2.515 43 A HA 0.775 5.094 4.320 -0.001 0.000 0.298 43 A C -1.232 176.324 177.584 -0.045 0.000 1.059 43 A CA -0.454 51.334 52.037 -0.416 0.000 0.698 43 A CB 1.638 20.277 19.000 -0.602 0.000 1.289 43 A HN 1.234 nan 8.150 nan 0.000 0.404 44 T N 1.276 115.865 114.554 0.058 0.000 2.916 44 T HA 0.729 5.078 4.350 -0.001 0.000 0.298 44 T C -1.492 173.316 174.700 0.180 0.000 1.031 44 T CA -0.195 62.028 62.100 0.204 0.000 0.993 44 T CB 0.523 69.597 68.868 0.343 0.000 1.045 44 T HN 1.455 nan 8.240 nan 0.000 0.454 45 W N 2.609 123.841 121.300 -0.112 0.000 3.025 45 W HA 0.783 5.450 4.660 0.011 0.000 0.343 45 W C -1.660 174.848 176.519 -0.018 0.000 1.246 45 W CA -1.208 56.046 57.345 -0.151 0.000 1.178 45 W CB 0.839 30.130 29.460 -0.282 0.000 1.463 45 W HN 0.572 nan 8.180 nan 0.000 0.578 46 K N 1.415 121.894 120.400 0.133 0.000 2.156 46 K HA 0.414 4.733 4.320 -0.001 0.000 0.250 46 K C -1.091 175.525 176.600 0.028 0.000 0.955 46 K CA -1.126 55.194 56.287 0.055 0.000 0.855 46 K CB 1.484 34.021 32.500 0.062 0.000 1.101 46 K HN 0.417 nan 8.250 nan 0.000 0.434 47 N N 2.726 121.376 118.700 -0.083 0.000 2.675 47 N HA 0.178 4.917 4.740 -0.001 0.000 0.254 47 N C -1.613 173.878 175.510 -0.031 0.000 1.224 47 N CA -0.605 52.358 53.050 -0.145 0.000 0.777 47 N CB 0.430 38.598 38.487 -0.532 0.000 1.256 47 N HN 0.632 nan 8.380 nan 0.000 0.531 48 I N 0.234 120.803 120.570 -0.001 0.000 2.306 48 I HA 0.466 4.635 4.170 -0.001 0.000 0.288 48 I C 0.173 176.295 176.117 0.008 0.000 1.036 48 I CA -0.019 61.291 61.300 0.017 0.000 1.221 48 I CB 0.997 39.011 38.000 0.023 0.000 1.385 48 I HN 0.341 nan 8.210 nan 0.000 0.472 49 S N 4.859 120.567 115.700 0.013 0.000 3.614 49 S HA -0.148 4.321 4.470 -0.001 0.000 0.360 49 S C 1.244 175.846 174.600 0.003 0.000 1.023 49 S CA 1.100 59.309 58.200 0.013 0.000 1.114 49 S CB -1.608 61.601 63.200 0.015 0.000 0.907 49 S HN 1.930 nan 8.310 nan 0.000 0.470 50 G N -0.793 108.001 108.800 -0.011 0.000 2.234 50 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.235 50 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.235 50 G C -0.006 174.872 174.900 -0.037 0.000 0.997 50 G CA 0.043 45.129 45.100 -0.024 0.000 0.623 50 G HN 1.085 nan 8.290 nan 0.000 0.514 51 S N 1.510 117.194 115.700 -0.026 0.000 2.400 51 S HA 0.560 5.029 4.470 -0.001 0.000 0.295 51 S C 0.298 174.885 174.600 -0.021 0.000 1.113 51 S CA -0.372 57.815 58.200 -0.022 0.000 1.064 51 S CB 1.262 64.458 63.200 -0.006 0.000 0.990 51 S HN 0.491 nan 8.310 nan 0.000 0.502 52 I N 3.588 124.137 120.570 -0.035 0.000 2.395 52 I HA 0.287 4.456 4.170 -0.001 0.000 0.289 52 I C -0.017 176.102 176.117 0.002 0.000 1.023 52 I CA -0.151 61.140 61.300 -0.015 0.000 1.350 52 I CB 0.853 38.802 38.000 -0.086 0.000 1.409 52 I HN 0.622 nan 8.210 nan 0.000 0.507 53 E N 8.297 128.523 120.200 0.043 0.000 2.182 53 E HA 0.365 4.714 4.350 -0.001 0.000 0.258 53 E C -0.946 175.662 176.600 0.014 0.000 0.879 53 E CA -0.719 55.699 56.400 0.030 0.000 0.754 53 E CB 1.279 31.011 29.700 0.052 0.000 1.162 53 E HN 0.596 nan 8.360 nan 0.000 0.419 54 I N 4.486 124.969 120.570 -0.146 0.000 2.588 54 I HA -0.028 4.141 4.170 -0.001 0.000 0.283 54 I C 1.025 177.049 176.117 -0.154 0.000 1.119 54 I CA -0.089 61.016 61.300 -0.325 0.000 1.419 54 I CB 1.174 38.584 38.000 -0.983 0.000 1.394 54 I HN 0.504 nan 8.210 nan 0.000 0.562 55 V N 5.347 125.231 119.914 -0.050 0.000 2.627 55 V HA 0.137 4.256 4.120 -0.001 0.000 0.239 55 V C 0.588 176.740 176.094 0.097 0.000 1.077 55 V CA 1.008 63.352 62.300 0.073 0.000 1.103 55 V CB -0.143 31.743 31.823 0.104 0.000 0.802 55 V HN 0.688 nan 8.190 nan 0.000 0.482 56 K N -0.323 120.091 120.400 0.023 0.000 2.536 56 K HA 0.659 4.978 4.320 -0.001 0.000 0.269 56 K C -1.442 174.969 176.600 -0.315 0.000 0.965 56 K CA -0.544 55.726 56.287 -0.029 0.000 0.860 56 K CB 2.673 35.266 32.500 0.155 0.000 1.423 56 K HN 0.128 nan 8.250 nan 0.000 0.438 57 Q N -0.130 119.414 119.800 -0.426 0.000 2.359 57 Q HA 0.723 5.062 4.340 -0.001 0.000 0.274 57 Q C -0.698 174.967 176.000 -0.558 0.000 1.074 57 Q CA -0.880 54.553 55.803 -0.615 0.000 0.810 57 Q CB 2.642 31.187 28.738 -0.321 0.000 1.342 57 Q HN 0.850 nan 8.270 nan 0.000 0.427 58 G N -0.078 108.364 108.800 -0.597 0.000 2.356 58 G HA2 0.219 4.178 3.960 -0.001 0.000 0.281 58 G HA3 0.219 4.178 3.960 -0.001 0.000 0.281 58 G C -1.330 173.740 174.900 0.284 0.000 1.246 58 G CA -0.683 44.439 45.100 0.037 0.000 0.889 58 G HN 0.654 nan 8.290 nan 0.000 0.486 59 c N 0.776 119.634 118.600 0.430 0.000 2.527 59 c HA 0.580 5.149 4.570 -0.001 0.000 0.396 59 c C 0.105 174.552 174.090 0.595 0.000 1.289 59 c CA -0.331 56.261 56.329 0.438 0.000 2.047 59 c CB 0.109 42.764 42.510 0.243 0.000 2.568 59 c HN 0.448 nan 8.230 nan 0.000 0.573 60 W N 4.434 125.951 121.300 0.362 0.000 2.376 60 W HA 0.425 5.081 4.660 -0.007 0.000 0.312 60 W C -0.408 176.203 176.519 0.153 0.000 1.060 60 W CA -0.652 56.796 57.345 0.171 0.000 1.221 60 W CB 0.877 30.413 29.460 0.127 0.000 1.281 60 W HN 0.720 nan 8.180 nan 0.000 0.456 61 L N 4.404 125.455 121.223 -0.285 0.000 2.640 61 L HA 0.137 4.476 4.340 -0.001 0.000 0.230 61 L C -0.044 176.780 176.870 -0.076 0.000 1.123 61 L CA 0.208 54.989 54.840 -0.098 0.000 0.900 61 L CB -0.252 41.737 42.059 -0.116 0.000 1.146 61 L HN 0.171 nan 8.230 nan 0.000 0.484 62 D N 0.054 120.380 120.400 -0.124 0.000 2.350 62 D HA 0.267 4.906 4.640 -0.001 0.000 0.238 62 D C -0.216 176.231 176.300 0.245 0.000 0.989 62 D CA -0.149 53.874 54.000 0.037 0.000 0.921 62 D CB 1.263 42.052 40.800 -0.019 0.000 1.297 62 D HN 0.017 nan 8.370 nan 0.000 0.490 63 D N 0.386 120.891 120.400 0.176 0.000 2.458 63 D HA 0.416 5.055 4.640 -0.001 0.000 0.243 63 D C 0.056 176.450 176.300 0.156 0.000 1.146 63 D CA 0.489 54.594 54.000 0.175 0.000 0.877 63 D CB 0.347 41.214 40.800 0.111 0.000 1.176 63 D HN 0.378 nan 8.370 nan 0.000 0.461 64 I N 0.420 121.031 120.570 0.069 0.000 3.004 64 I HA 0.415 4.584 4.170 -0.001 0.000 0.305 64 I C -1.600 174.412 176.117 -0.176 0.000 1.312 64 I CA -0.949 60.303 61.300 -0.080 0.000 0.992 64 I CB 2.619 40.501 38.000 -0.197 0.000 1.282 64 I HN 0.430 nan 8.210 nan 0.000 0.449 65 N N 4.302 122.898 118.700 -0.174 0.000 2.424 65 N HA 0.516 5.255 4.740 -0.001 0.000 0.271 65 N C -1.316 174.064 175.510 -0.217 0.000 0.985 65 N CA -0.236 52.722 53.050 -0.153 0.000 0.921 65 N CB 1.043 39.462 38.487 -0.113 0.000 1.149 65 N HN 0.599 nan 8.380 nan 0.000 0.492 66 c N 2.522 121.026 118.600 -0.160 0.000 2.345 66 c HA 0.342 4.911 4.570 -0.001 0.000 0.370 66 c C 1.474 175.507 174.090 -0.095 0.000 1.209 66 c CA -0.520 55.725 56.329 -0.140 0.000 2.133 66 c CB -0.030 42.462 42.510 -0.030 0.000 2.293 66 c HN 0.764 nan 8.230 nan 0.000 0.544 67 Y N 0.533 120.872 120.300 0.066 0.000 2.263 67 Y HA 0.047 4.595 4.550 -0.004 0.000 0.292 67 Y C 1.012 176.959 175.900 0.079 0.000 1.130 67 Y CA 1.541 59.687 58.100 0.076 0.000 1.179 67 Y CB -0.135 38.386 38.460 0.102 0.000 0.998 67 Y HN 0.717 nan 8.280 nan 0.000 0.532 68 D N -2.623 117.918 120.400 0.235 0.000 2.732 68 D HA 0.446 5.085 4.640 -0.001 0.000 0.229 68 D C 1.018 177.403 176.300 0.141 0.000 1.152 68 D CA 0.022 54.122 54.000 0.166 0.000 0.854 68 D CB 1.173 42.068 40.800 0.157 0.000 1.590 68 D HN -0.057 nan 8.370 nan 0.000 0.468 69 R N 0.771 121.341 120.500 0.116 0.000 2.092 69 R HA -0.013 4.326 4.340 -0.001 0.000 0.231 69 R C 1.842 178.206 176.300 0.106 0.000 1.119 69 R CA 2.412 58.580 56.100 0.114 0.000 0.970 69 R CB -1.495 28.856 30.300 0.086 0.000 0.864 69 R HN 0.665 nan 8.270 nan 0.000 0.440 70 T N -3.811 110.798 114.554 0.091 0.000 2.969 70 T HA 0.149 4.498 4.350 -0.001 0.000 0.250 70 T C -0.034 174.717 174.700 0.086 0.000 1.021 70 T CA -0.071 62.076 62.100 0.079 0.000 1.003 70 T CB 0.299 69.201 68.868 0.056 0.000 1.040 70 T HN 0.314 nan 8.240 nan 0.000 0.492 71 D N 0.810 121.271 120.400 0.101 0.000 2.193 71 D HA 0.341 4.980 4.640 -0.001 0.000 0.249 71 D C -0.853 175.531 176.300 0.139 0.000 1.034 71 D CA -0.538 53.529 54.000 0.111 0.000 0.902 71 D CB 1.801 42.678 40.800 0.128 0.000 1.182 71 D HN 0.201 nan 8.370 nan 0.000 0.436 72 c N 3.387 122.067 118.600 0.134 0.000 2.200 72 c HA 0.507 5.076 4.570 -0.001 0.000 0.328 72 c C -0.182 174.042 174.090 0.222 0.000 1.148 72 c CA -0.417 56.007 56.329 0.158 0.000 1.624 72 c CB -2.025 40.562 42.510 0.127 0.000 2.167 72 c HN 0.331 nan 8.230 nan 0.000 0.484 73 I N 4.357 125.092 120.570 0.275 0.000 2.498 73 I HA 0.340 4.509 4.170 -0.001 0.000 0.290 73 I C -0.490 175.861 176.117 0.391 0.000 1.032 73 I CA -0.340 61.154 61.300 0.324 0.000 1.073 73 I CB 1.914 40.114 38.000 0.333 0.000 1.251 73 I HN 0.466 nan 8.210 nan 0.000 0.426 74 E N 5.927 126.382 120.200 0.424 0.000 2.167 74 E HA 0.270 4.619 4.350 -0.001 0.000 0.284 74 E C -0.318 176.358 176.600 0.128 0.000 1.016 74 E CA -0.038 56.589 56.400 0.378 0.000 0.817 74 E CB 0.922 30.907 29.700 0.474 0.000 1.080 74 E HN 0.424 nan 8.360 nan 0.000 0.397 75 K N 3.439 123.672 120.400 -0.278 0.000 2.374 75 K HA 0.136 4.456 4.320 -0.001 0.000 0.202 75 K C 0.097 176.548 176.600 -0.249 0.000 1.040 75 K CA -0.289 55.703 56.287 -0.492 0.000 1.085 75 K CB 0.521 32.371 32.500 -1.083 0.000 0.873 75 K HN 0.284 nan 8.250 nan 0.000 0.539 76 K N 2.347 122.727 120.400 -0.033 0.000 2.382 76 K HA -0.035 4.284 4.320 -0.001 0.000 0.275 76 K C -0.461 176.170 176.600 0.052 0.000 1.009 76 K CA -0.032 56.269 56.287 0.023 0.000 0.970 76 K CB 0.553 33.075 32.500 0.036 0.000 0.934 76 K HN -0.151 nan 8.250 nan 0.000 0.479 77 D N 1.800 122.216 120.400 0.028 0.000 2.312 77 D HA 0.024 4.663 4.640 -0.001 0.000 0.252 77 D C -0.824 175.503 176.300 0.046 0.000 1.150 77 D CA 0.287 54.334 54.000 0.077 0.000 0.870 77 D CB 0.471 41.290 40.800 0.032 0.000 1.153 77 D HN 0.545 nan 8.370 nan 0.000 0.457 78 S N 3.446 119.217 115.700 0.119 0.000 3.247 78 S HA -0.144 4.325 4.470 -0.001 0.000 0.341 78 S C -2.062 172.416 174.600 -0.204 0.000 0.924 78 S CA 0.022 58.198 58.200 -0.039 0.000 1.323 78 S CB -1.629 61.597 63.200 0.043 0.000 0.918 78 S HN 0.558 nan 8.310 nan 0.000 0.523 79 P HA 0.524 nan 4.420 nan 0.000 0.278 79 P C 0.972 178.045 177.300 -0.378 0.000 1.258 79 P CA 0.051 62.893 63.100 -0.430 0.000 0.811 79 P CB 0.647 32.007 31.700 -0.566 0.000 1.063 80 E N 0.692 120.767 120.200 -0.209 0.000 2.072 80 E HA 0.050 4.399 4.350 -0.001 0.000 0.190 80 E C 0.789 177.339 176.600 -0.083 0.000 0.982 80 E CA 1.064 57.402 56.400 -0.103 0.000 0.803 80 E CB -0.447 29.214 29.700 -0.065 0.000 0.755 80 E HN 0.347 nan 8.360 nan 0.000 0.453 81 V N 0.855 120.679 119.914 -0.150 0.000 2.487 81 V HA 0.499 4.619 4.120 -0.001 0.000 0.298 81 V C -1.124 174.821 176.094 -0.248 0.000 1.028 81 V CA -1.178 61.060 62.300 -0.104 0.000 0.860 81 V CB 1.063 32.849 31.823 -0.061 0.000 0.991 81 V HN 0.460 nan 8.190 nan 0.000 0.427 82 Y N 4.221 124.176 120.300 -0.576 0.000 2.335 82 Y HA 0.681 5.230 4.550 -0.001 0.000 0.323 82 Y C -0.262 175.185 175.900 -0.755 0.000 1.224 82 Y CA -0.697 56.848 58.100 -0.925 0.000 1.241 82 Y CB 1.343 38.613 38.460 -1.982 0.000 1.235 82 Y HN 0.623 nan 8.280 nan 0.000 0.492 83 F N 2.435 122.064 119.950 -0.535 0.000 2.641 83 F HA 0.653 5.184 4.527 0.007 0.000 0.308 83 F C -1.302 174.516 175.800 0.030 0.000 1.105 83 F CA -1.235 56.643 58.000 -0.204 0.000 0.964 83 F CB 1.107 40.020 39.000 -0.145 0.000 1.294 83 F HN 0.730 nan 8.300 nan 0.000 0.442 84 c N 2.434 120.723 118.600 -0.519 0.000 3.173 84 c HA 0.934 5.503 4.570 -0.001 0.000 0.310 84 c C -0.625 173.094 174.090 -0.619 0.000 1.306 84 c CA -1.051 55.129 56.329 -0.250 0.000 1.426 84 c CB 0.739 43.370 42.510 0.202 0.000 1.800 84 c HN 1.307 nan 8.230 nan 0.000 0.470 85 c N 0.917 119.367 118.600 -0.250 0.000 2.994 85 c HA 1.031 5.600 4.570 -0.001 0.000 0.304 85 c C 0.073 174.202 174.090 0.063 0.000 1.273 85 c CA -0.256 55.996 56.329 -0.127 0.000 1.537 85 c CB 0.443 42.832 42.510 -0.201 0.000 2.001 85 c HN 1.811 nan 8.230 nan 0.000 0.471 86 c N 0.213 118.914 118.600 0.170 0.000 3.318 86 c HA 0.890 5.459 4.570 -0.001 0.000 0.322 86 c C -1.108 173.129 174.090 0.244 0.000 1.398 86 c CA -0.444 56.005 56.329 0.200 0.000 1.339 86 c CB 0.904 43.493 42.510 0.132 0.000 1.668 86 c HN 1.051 nan 8.230 nan 0.000 0.462 87 E N 0.002 120.292 120.200 0.149 0.000 2.227 87 E HA 0.689 5.038 4.350 -0.001 0.000 0.268 87 E C -0.116 176.505 176.600 0.035 0.000 0.907 87 E CA 0.064 56.486 56.400 0.037 0.000 0.786 87 E CB 1.932 31.613 29.700 -0.032 0.000 1.191 87 E HN 1.775 nan 8.360 nan 0.000 0.411 88 G N 2.069 110.879 108.800 0.016 0.000 2.885 88 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.685 88 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.685 88 G C -1.002 173.915 174.900 0.028 0.000 1.216 88 G CA -1.207 43.905 45.100 0.020 0.000 0.790 88 G HN 0.401 nan 8.290 nan 0.000 0.631 89 N N 2.077 120.789 118.700 0.020 0.000 2.411 89 N HA 0.310 5.049 4.740 -0.001 0.000 0.261 89 N C 1.552 177.077 175.510 0.025 0.000 1.248 89 N CA 0.660 53.723 53.050 0.021 0.000 0.885 89 N CB 0.254 38.748 38.487 0.012 0.000 1.062 89 N HN 0.775 nan 8.380 nan 0.000 0.471 90 M N -0.843 118.776 119.600 0.031 0.000 2.899 90 M HA -0.231 4.248 4.480 -0.001 0.000 0.195 90 M C 1.410 177.729 176.300 0.031 0.000 0.603 90 M CA 0.414 55.732 55.300 0.030 0.000 0.712 90 M CB -3.085 29.527 32.600 0.020 0.000 2.569 90 M HN 0.782 nan 8.290 nan 0.000 0.406 91 c N 0.535 119.160 118.600 0.041 0.000 2.419 91 c HA -0.048 4.521 4.570 -0.001 0.000 0.281 91 c C 2.119 176.237 174.090 0.047 0.000 1.336 91 c CA 1.164 57.520 56.329 0.046 0.000 1.770 91 c CB -1.217 41.329 42.510 0.061 0.000 1.929 91 c HN 0.786 nan 8.230 nan 0.000 0.509 92 N N 1.297 120.023 118.700 0.043 0.000 2.383 92 N HA -0.023 4.716 4.740 -0.001 0.000 0.192 92 N C 1.097 176.638 175.510 0.052 0.000 1.141 92 N CA 0.459 53.530 53.050 0.035 0.000 0.851 92 N CB -0.831 37.641 38.487 -0.026 0.000 0.976 92 N HN 0.690 nan 8.380 nan 0.000 0.465 93 E N 0.352 120.572 120.200 0.034 0.000 2.110 93 E HA -0.013 4.336 4.350 -0.001 0.000 0.193 93 E C 0.003 176.592 176.600 -0.018 0.000 0.988 93 E CA 0.920 57.333 56.400 0.021 0.000 0.804 93 E CB 0.182 29.879 29.700 -0.004 0.000 0.745 93 E HN 0.378 nan 8.360 nan 0.000 0.458 94 K N 0.607 120.979 120.400 -0.047 0.000 2.182 94 K HA 0.366 4.685 4.320 -0.001 0.000 0.262 94 K C -0.798 175.735 176.600 -0.112 0.000 0.957 94 K CA -0.532 55.644 56.287 -0.186 0.000 0.842 94 K CB 1.515 33.926 32.500 -0.148 0.000 1.099 94 K HN -0.077 nan 8.250 nan 0.000 0.438 95 F N -1.778 117.995 119.950 -0.295 0.000 2.596 95 F HA 0.579 5.099 4.527 -0.012 0.000 0.311 95 F C -0.682 174.886 175.800 -0.386 0.000 1.116 95 F CA -0.785 57.004 58.000 -0.352 0.000 0.957 95 F CB 1.621 40.271 39.000 -0.583 0.000 1.250 95 F HN 0.212 nan 8.300 nan 0.000 0.444 96 S N 1.273 116.953 115.700 -0.033 0.000 2.667 96 S HA 0.577 5.046 4.470 -0.001 0.000 0.292 96 S C -2.235 172.427 174.600 0.103 0.000 1.126 96 S CA -0.726 57.400 58.200 -0.123 0.000 0.881 96 S CB 1.944 64.966 63.200 -0.297 0.000 1.132 96 S HN 0.721 nan 8.310 nan 0.000 0.492 97 Y N 1.575 121.716 120.300 -0.265 0.000 2.326 97 Y HA 0.661 5.209 4.550 -0.004 0.000 0.331 97 Y C -2.005 173.659 175.900 -0.394 0.000 0.962 97 Y CA -1.519 56.528 58.100 -0.088 0.000 1.167 97 Y CB 0.446 39.001 38.460 0.158 0.000 1.148 97 Y HN 0.514 nan 8.280 nan 0.000 0.463 98 F N 8.081 127.876 119.950 -0.258 0.000 2.824 98 F HA 0.403 4.928 4.527 -0.004 0.000 0.375 98 F C -2.451 173.083 175.800 -0.443 0.000 1.190 98 F CA -2.977 54.813 58.000 -0.350 0.000 1.180 98 F CB 1.005 39.906 39.000 -0.165 0.000 1.477 98 F HN 0.356 nan 8.300 nan 0.000 0.542 99 P HA 0.191 nan 4.420 nan 0.000 0.267 99 P C 0.225 177.428 177.300 -0.161 0.000 1.205 99 P CA 0.435 63.333 63.100 -0.337 0.000 0.765 99 P CB 0.502 32.008 31.700 -0.323 0.000 0.828 100 E N 0.000 120.120 120.200 -0.133 0.000 2.725 100 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 100 E CA 0.000 56.343 56.400 -0.094 0.000 0.976 100 E CB 0.000 29.646 29.700 -0.090 0.000 0.812 100 E HN 0.000 nan 8.360 nan 0.000 0.440