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 1qty_1_S DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPKK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.609 176.600 0.016 0.000 1.382 13 E CA 0.000 56.407 56.400 0.012 0.000 0.976 13 E CB 0.000 29.707 29.700 0.011 0.000 0.812 14 V N 2.931 122.857 119.914 0.020 0.000 2.546 14 V HA 0.236 4.356 4.120 0.000 0.000 0.284 14 V C 0.413 176.524 176.094 0.029 0.000 1.050 14 V CA -0.393 61.923 62.300 0.026 0.000 0.981 14 V CB 1.513 33.355 31.823 0.031 0.000 0.990 14 V HN 0.090 nan 8.190 nan 0.000 0.474 15 V N 5.955 125.887 119.914 0.029 0.000 2.455 15 V HA 0.204 4.324 4.120 0.000 0.000 0.273 15 V C 0.572 176.694 176.094 0.047 0.000 1.045 15 V CA -0.887 61.430 62.300 0.028 0.000 0.976 15 V CB 0.404 32.236 31.823 0.016 0.000 0.993 15 V HN 0.810 nan 8.190 nan 0.000 0.475 16 K N 3.970 124.402 120.400 0.054 0.000 2.436 16 K HA 0.063 4.383 4.320 0.000 0.000 0.275 16 K C 0.895 177.565 176.600 0.116 0.000 0.999 16 K CA -0.201 56.141 56.287 0.091 0.000 0.980 16 K CB 0.654 33.203 32.500 0.081 0.000 0.919 16 K HN 0.584 nan 8.250 nan 0.000 0.484 17 F N 2.897 122.871 119.950 0.040 0.000 2.063 17 F HA -0.364 4.163 4.527 0.000 0.000 0.297 17 F C 2.026 177.880 175.800 0.090 0.000 1.099 17 F CA 1.908 59.945 58.000 0.061 0.000 1.220 17 F CB -0.086 38.937 39.000 0.038 0.000 0.972 17 F HN 0.473 nan 8.300 nan 0.000 0.487 18 M N 0.549 120.276 119.600 0.212 0.000 2.082 18 M HA -0.261 4.219 4.480 0.000 0.000 0.258 18 M C 1.963 178.278 176.300 0.024 0.000 1.069 18 M CA 1.854 57.225 55.300 0.118 0.000 1.102 18 M CB -1.487 31.189 32.600 0.127 0.000 1.336 18 M HN 0.226 nan 8.290 nan 0.000 0.404 19 D N -0.116 120.294 120.400 0.016 0.000 2.088 19 D HA -0.125 4.515 4.640 0.000 0.000 0.191 19 D C 2.196 178.472 176.300 -0.040 0.000 0.992 19 D CA 1.464 55.462 54.000 -0.003 0.000 0.831 19 D CB -0.558 40.244 40.800 0.003 0.000 0.973 19 D HN 0.193 nan 8.370 nan 0.000 0.447 20 V N 0.775 120.644 119.914 -0.076 0.000 2.278 20 V HA -0.308 3.812 4.120 0.000 0.000 0.251 20 V C 2.311 178.312 176.094 -0.155 0.000 1.062 20 V CA 1.803 64.036 62.300 -0.112 0.000 1.038 20 V CB -0.823 30.921 31.823 -0.132 0.000 0.646 20 V HN 0.188 nan 8.190 nan 0.000 0.447 21 Y N 1.024 121.095 120.300 -0.381 0.000 2.163 21 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 21 Y C 2.746 178.589 175.900 -0.096 0.000 1.136 21 Y CA 1.986 59.894 58.100 -0.322 0.000 1.147 21 Y CB -0.282 37.854 38.460 -0.539 0.000 0.987 21 Y HN 0.320 nan 8.280 nan 0.000 0.509 22 Q N -0.166 119.687 119.800 0.088 0.000 2.084 22 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 22 Q C 2.235 178.212 176.000 -0.039 0.000 0.978 22 Q CA 1.711 57.545 55.803 0.051 0.000 0.844 22 Q CB -0.299 28.470 28.738 0.050 0.000 0.898 22 Q HN 0.493 nan 8.270 nan 0.000 0.426 23 R N 0.685 121.155 120.500 -0.049 0.000 2.148 23 R HA -0.055 4.285 4.340 0.000 0.000 0.223 23 R C 2.539 178.858 176.300 0.033 0.000 1.088 23 R CA 1.474 57.546 56.100 -0.046 0.000 0.985 23 R CB -0.076 30.208 30.300 -0.027 0.000 0.880 23 R HN 0.270 nan 8.270 nan 0.000 0.451 24 S N -0.744 114.942 115.700 -0.024 0.000 2.478 24 S HA -0.052 4.418 4.470 0.000 0.000 0.222 24 S C 0.584 175.161 174.600 -0.038 0.000 1.008 24 S CA -0.328 57.853 58.200 -0.032 0.000 0.928 24 S CB -0.271 62.861 63.200 -0.113 0.000 0.781 24 S HN 0.257 nan 8.310 nan 0.000 0.518 25 Y N 2.982 123.164 120.300 -0.197 0.000 2.712 25 Y HA 0.160 4.710 4.550 -0.000 0.000 0.333 25 Y C 0.933 176.883 175.900 0.083 0.000 1.225 25 Y CA -1.058 56.931 58.100 -0.186 0.000 1.499 25 Y CB 0.067 38.358 38.460 -0.282 0.000 1.288 25 Y HN 0.416 nan 8.280 nan 0.000 0.575 26 c N 9.074 127.204 118.600 -0.784 0.000 1.912 26 c HA 0.088 4.658 4.570 0.000 0.000 0.414 26 c C -0.221 173.826 174.090 -0.073 0.000 1.545 26 c CA 0.933 56.969 56.329 -0.488 0.000 1.468 26 c CB -2.599 39.532 42.510 -0.631 0.000 2.697 26 c HN 1.087 nan 8.230 nan 0.000 0.597 27 H N 2.666 121.678 119.070 -0.097 0.000 2.917 27 H HA 0.676 5.232 4.556 -0.000 0.000 0.299 27 H C -3.381 171.946 175.328 -0.001 0.000 1.418 27 H CA -1.729 54.313 56.048 -0.009 0.000 1.138 27 H CB 0.517 30.297 29.762 0.029 0.000 1.830 27 H HN 0.239 nan 8.280 nan 0.000 0.514 28 P HA 0.266 nan 4.420 nan 0.000 0.281 28 P C -0.875 176.436 177.300 0.019 0.000 1.286 28 P CA -0.111 63.008 63.100 0.031 0.000 0.772 28 P CB 0.631 32.384 31.700 0.090 0.000 0.862 29 I N 1.460 121.965 120.570 -0.108 0.000 2.646 29 I HA 0.308 4.478 4.170 0.000 0.000 0.299 29 I C 0.115 176.191 176.117 -0.068 0.000 1.036 29 I CA -1.435 59.820 61.300 -0.075 0.000 1.074 29 I CB 2.126 40.015 38.000 -0.186 0.000 1.258 29 I HN 0.242 nan 8.210 nan 0.000 0.430 30 E N 4.887 125.063 120.200 -0.040 0.000 2.415 30 E HA 0.105 4.455 4.350 0.000 0.000 0.260 30 E C -1.232 175.322 176.600 -0.077 0.000 1.016 30 E CA 0.177 56.542 56.400 -0.059 0.000 0.924 30 E CB 0.568 30.241 29.700 -0.045 0.000 0.961 30 E HN 0.535 nan 8.360 nan 0.000 0.459 31 T N 5.449 119.943 114.554 -0.100 0.000 2.829 31 T HA 0.342 4.692 4.350 0.000 0.000 0.280 31 T C -0.179 174.453 174.700 -0.113 0.000 0.999 31 T CA -0.685 61.353 62.100 -0.103 0.000 0.983 31 T CB 0.746 69.545 68.868 -0.116 0.000 0.968 31 T HN 0.420 nan 8.240 nan 0.000 0.446 32 L N 3.372 124.536 121.223 -0.098 0.000 2.259 32 L HA 0.459 4.799 4.340 0.000 0.000 0.288 32 L C -0.323 176.483 176.870 -0.107 0.000 1.051 32 L CA -0.805 53.969 54.840 -0.111 0.000 0.824 32 L CB 0.618 42.624 42.059 -0.088 0.000 1.206 32 L HN 0.344 nan 8.230 nan 0.000 0.429 33 V N 1.862 121.691 119.914 -0.140 0.000 2.539 33 V HA 0.185 4.305 4.120 0.000 0.000 0.292 33 V C 0.218 176.250 176.094 -0.103 0.000 1.045 33 V CA -0.729 61.505 62.300 -0.111 0.000 0.945 33 V CB 1.996 33.746 31.823 -0.121 0.000 0.993 33 V HN 0.610 nan 8.190 nan 0.000 0.464 34 D N 3.024 123.406 120.400 -0.030 0.000 2.343 34 D HA 0.197 4.837 4.640 0.000 0.000 0.255 34 D C 1.289 177.626 176.300 0.061 0.000 1.187 34 D CA -0.174 53.831 54.000 0.009 0.000 0.875 34 D CB 1.249 42.088 40.800 0.065 0.000 1.136 34 D HN 0.468 nan 8.370 nan 0.000 0.469 35 I N 3.297 123.876 120.570 0.016 0.000 2.300 35 I HA -0.298 3.872 4.170 0.000 0.000 0.252 35 I C 1.818 178.106 176.117 0.285 0.000 1.119 35 I CA 0.794 62.118 61.300 0.041 0.000 1.384 35 I CB -0.321 37.555 38.000 -0.206 0.000 1.062 35 I HN 0.427 nan 8.210 nan 0.000 0.426 36 F N 1.256 121.282 119.950 0.127 0.000 2.502 36 F HA -0.124 4.403 4.527 0.000 0.000 0.298 36 F C 2.608 178.493 175.800 0.142 0.000 1.111 36 F CA 1.006 59.116 58.000 0.183 0.000 1.445 36 F CB -0.744 38.364 39.000 0.182 0.000 1.081 36 F HN 0.224 nan 8.300 nan 0.000 0.558 37 Q N 0.164 120.128 119.800 0.273 0.000 2.049 37 Q HA -0.145 4.195 4.340 0.000 0.000 0.198 37 Q C 1.871 177.972 176.000 0.169 0.000 0.971 37 Q CA 1.420 57.322 55.803 0.165 0.000 0.833 37 Q CB 0.010 28.818 28.738 0.116 0.000 0.896 37 Q HN 0.233 nan 8.270 nan 0.000 0.434 38 E N 0.091 120.427 120.200 0.228 0.000 2.015 38 E HA -0.126 4.224 4.350 0.000 0.000 0.191 38 E C 0.233 177.078 176.600 0.409 0.000 0.991 38 E CA 0.962 57.544 56.400 0.303 0.000 0.802 38 E CB -0.080 29.846 29.700 0.377 0.000 0.759 38 E HN 0.380 nan 8.360 nan 0.000 0.447 39 Y N 1.190 121.529 120.300 0.066 0.000 2.888 39 Y HA 0.208 4.758 4.550 0.000 0.000 0.341 39 Y C -1.722 174.185 175.900 0.013 0.000 1.241 39 Y CA -3.324 54.792 58.100 0.027 0.000 1.440 39 Y CB 0.304 38.769 38.460 0.007 0.000 1.517 39 Y HN 0.029 nan 8.280 nan 0.000 0.518 40 P HA 0.089 nan 4.420 nan 0.000 0.259 40 P C 0.014 177.210 177.300 -0.174 0.000 1.480 40 P CA 0.619 63.622 63.100 -0.162 0.000 0.842 40 P CB 0.533 32.174 31.700 -0.098 0.000 1.513 41 D N -0.360 119.995 120.400 -0.075 0.000 2.482 41 D HA -0.004 4.636 4.640 0.000 0.000 0.251 41 D C 0.711 177.040 176.300 0.048 0.000 1.073 41 D CA 0.510 54.486 54.000 -0.040 0.000 0.892 41 D CB 0.076 40.847 40.800 -0.047 0.000 1.202 41 D HN 0.277 nan 8.370 nan 0.000 0.496 42 E N 1.921 122.233 120.200 0.186 0.000 2.392 42 E HA 0.072 4.422 4.350 0.000 0.000 0.307 42 E C 0.824 177.692 176.600 0.446 0.000 1.505 42 E CA -0.025 56.594 56.400 0.366 0.000 1.716 42 E CB 0.219 30.227 29.700 0.513 0.000 1.450 42 E HN 0.299 nan 8.360 nan 0.000 0.484 43 I N 0.319 121.003 120.570 0.191 0.000 3.444 43 I HA -0.134 4.036 4.170 0.000 0.000 0.287 43 I C 1.930 178.202 176.117 0.257 0.000 1.302 43 I CA 0.758 62.196 61.300 0.230 0.000 1.368 43 I CB -0.931 37.038 38.000 -0.052 0.000 1.048 43 I HN 0.281 nan 8.210 nan 0.000 0.487 44 E N 0.721 121.049 120.200 0.213 0.000 2.474 44 E HA -0.046 4.304 4.350 0.000 0.000 0.194 44 E C -0.083 176.461 176.600 -0.093 0.000 1.041 44 E CA -0.005 56.427 56.400 0.053 0.000 0.874 44 E CB 0.002 29.713 29.700 0.019 0.000 0.914 44 E HN 0.411 nan 8.360 nan 0.000 0.498 45 Y N 0.245 120.497 120.300 -0.080 0.000 2.496 45 Y HA 0.444 4.994 4.550 0.000 0.000 0.331 45 Y C 0.362 175.935 175.900 -0.544 0.000 1.140 45 Y CA -1.028 56.871 58.100 -0.334 0.000 1.166 45 Y CB 1.591 39.742 38.460 -0.514 0.000 1.249 45 Y HN -0.072 nan 8.280 nan 0.000 0.479 46 I N 3.304 123.624 120.570 -0.417 0.000 2.411 46 I HA 0.205 4.375 4.170 0.000 0.000 0.284 46 I C -1.220 174.662 176.117 -0.393 0.000 1.012 46 I CA -0.644 60.410 61.300 -0.411 0.000 1.119 46 I CB 0.733 38.600 38.000 -0.222 0.000 1.261 46 I HN 0.440 nan 8.210 nan 0.000 0.448 47 F N 5.823 125.730 119.950 -0.071 0.000 2.371 47 F HA 0.464 4.991 4.527 0.000 0.000 0.329 47 F C 0.554 176.323 175.800 -0.052 0.000 1.107 47 F CA -0.536 57.443 58.000 -0.036 0.000 1.137 47 F CB 0.800 39.763 39.000 -0.061 0.000 1.214 47 F HN 0.159 nan 8.300 nan 0.000 0.536 48 K N 2.916 123.436 120.400 0.200 0.000 2.652 48 K HA 0.295 4.615 4.320 0.000 0.000 0.249 48 K C -2.805 173.834 176.600 0.066 0.000 0.986 48 K CA -1.708 54.631 56.287 0.087 0.000 0.867 48 K CB 2.312 34.845 32.500 0.055 0.000 1.201 48 K HN 0.255 nan 8.250 nan 0.000 0.450 49 P HA 0.046 nan 4.420 nan 0.000 0.274 49 P C 0.429 177.736 177.300 0.011 0.000 1.256 49 P CA -0.294 62.805 63.100 -0.002 0.000 0.795 49 P CB 0.900 32.577 31.700 -0.039 0.000 1.038 50 S N -1.104 114.591 115.700 -0.008 0.000 2.489 50 S HA 0.028 4.498 4.470 0.000 0.000 0.228 50 S C 1.110 175.680 174.600 -0.050 0.000 0.995 50 S CA 0.131 58.326 58.200 -0.010 0.000 0.934 50 S CB -1.156 62.016 63.200 -0.046 0.000 0.771 50 S HN 0.748 nan 8.310 nan 0.000 0.522 51 C N 0.586 119.834 119.300 -0.085 0.000 2.889 51 C HA 0.961 5.421 4.460 0.000 0.000 0.307 51 C C -0.405 174.463 174.990 -0.204 0.000 1.251 51 C CA -0.705 58.233 59.018 -0.134 0.000 1.593 51 C CB 1.207 28.890 27.740 -0.095 0.000 2.104 51 C HN 0.562 nan 8.230 nan 0.000 0.476 52 V N -1.763 117.966 119.914 -0.308 0.000 3.040 52 V HA 0.931 5.051 4.120 0.000 0.000 0.312 52 V C -2.988 172.923 176.094 -0.305 0.000 1.115 52 V CA -2.066 60.011 62.300 -0.373 0.000 0.998 52 V CB 1.969 33.375 31.823 -0.696 0.000 1.042 52 V HN 0.895 nan 8.190 nan 0.000 0.433 53 P HA 0.578 nan 4.420 nan 0.000 0.292 53 P C -1.209 175.979 177.300 -0.188 0.000 1.326 53 P CA -0.140 62.852 63.100 -0.179 0.000 0.787 53 P CB 0.920 32.544 31.700 -0.128 0.000 0.903 54 L N 3.304 124.423 121.223 -0.175 0.000 2.388 54 L HA 0.537 4.877 4.340 0.000 0.000 0.264 54 L C 0.420 177.210 176.870 -0.134 0.000 0.998 54 L CA -1.149 53.597 54.840 -0.156 0.000 0.817 54 L CB 2.018 43.968 42.059 -0.181 0.000 1.338 54 L HN 0.139 nan 8.230 nan 0.000 0.414 55 M N 2.536 122.072 119.600 -0.107 0.000 2.184 55 M HA 0.336 4.816 4.480 0.000 0.000 0.351 55 M C -0.372 175.825 176.300 -0.171 0.000 1.395 55 M CA 0.112 55.358 55.300 -0.090 0.000 1.117 55 M CB 0.375 32.957 32.600 -0.031 0.000 1.708 55 M HN 0.426 nan 8.290 nan 0.000 0.468 56 R N 1.235 121.628 120.500 -0.179 0.000 2.867 56 R HA 0.514 4.854 4.340 0.000 0.000 0.268 56 R C -1.234 175.034 176.300 -0.052 0.000 1.014 56 R CA -0.827 55.098 56.100 -0.292 0.000 0.946 56 R CB 1.365 31.482 30.300 -0.304 0.000 1.208 56 R HN 0.704 nan 8.270 nan 0.000 0.477 57 c N 0.752 119.474 118.600 0.204 0.000 2.644 57 c HA 0.787 5.357 4.570 0.000 0.000 0.417 57 c C 1.012 175.071 174.090 -0.052 0.000 1.304 57 c CA 0.334 56.722 56.329 0.097 0.000 2.035 57 c CB 0.087 42.679 42.510 0.137 0.000 2.673 57 c HN 0.788 nan 8.230 nan 0.000 0.602 58 G N 0.654 109.347 108.800 -0.179 0.000 2.608 58 G HA2 0.756 4.716 3.960 0.000 0.000 0.291 58 G HA3 0.756 4.716 3.960 0.000 0.000 0.291 58 G C -0.666 174.051 174.900 -0.305 0.000 1.425 58 G CA 0.447 45.416 45.100 -0.217 0.000 0.787 58 G HN 1.689 nan 8.290 nan 0.000 0.484 59 G N -2.105 106.552 108.800 -0.238 0.000 2.525 59 G HA2 0.408 4.368 3.960 0.000 0.000 0.685 59 G HA3 0.408 4.368 3.960 0.000 0.000 0.685 59 G C 0.017 174.784 174.900 -0.221 0.000 1.290 59 G CA -0.003 44.960 45.100 -0.228 0.000 0.915 59 G HN 2.118 nan 8.290 nan 0.000 0.548 60 C N -1.559 117.597 119.300 -0.240 0.000 2.399 60 C HA 0.759 5.219 4.460 0.000 0.000 0.348 60 C C 1.582 176.368 174.990 -0.341 0.000 1.183 60 C CA -0.125 58.762 59.018 -0.219 0.000 2.023 60 C CB 0.885 28.545 27.740 -0.133 0.000 2.361 60 C HN 1.056 nan 8.230 nan 0.000 0.521 61 c N 0.934 119.411 118.600 -0.205 0.000 2.912 61 c HA 0.205 4.775 4.570 0.000 0.000 0.274 61 c C 1.063 175.183 174.090 0.050 0.000 1.248 61 c CA 0.053 56.294 56.329 -0.146 0.000 1.694 61 c CB -1.717 40.744 42.510 -0.082 0.000 2.024 61 c HN 1.014 nan 8.230 nan 0.000 0.605 62 N N 1.513 120.233 118.700 0.034 0.000 2.741 62 N HA -0.159 4.581 4.740 0.000 0.000 0.250 62 N C -0.653 174.922 175.510 0.108 0.000 1.115 62 N CA 1.605 54.717 53.050 0.104 0.000 0.724 62 N CB -1.100 37.516 38.487 0.215 0.000 1.090 62 N HN 0.695 nan 8.380 nan 0.000 0.558 63 D N 0.008 120.451 120.400 0.071 0.000 2.470 63 D HA 0.089 4.729 4.640 0.000 0.000 0.233 63 D C 0.676 176.998 176.300 0.036 0.000 1.372 63 D CA -0.341 53.697 54.000 0.062 0.000 0.994 63 D CB 0.885 41.730 40.800 0.075 0.000 1.377 63 D HN -0.214 nan 8.370 nan 0.000 0.586 64 E N 2.003 122.221 120.200 0.031 0.000 2.253 64 E HA -0.165 4.185 4.350 0.000 0.000 0.202 64 E C 1.677 178.286 176.600 0.015 0.000 1.014 64 E CA 1.204 57.615 56.400 0.019 0.000 0.823 64 E CB -0.017 29.694 29.700 0.019 0.000 0.736 64 E HN 0.701 nan 8.360 nan 0.000 0.478 65 G N -0.401 108.412 108.800 0.021 0.000 2.551 65 G HA2 0.043 4.003 3.960 0.000 0.000 0.216 65 G HA3 0.043 4.003 3.960 0.000 0.000 0.216 65 G C 0.815 175.723 174.900 0.014 0.000 1.137 65 G CA -0.093 45.018 45.100 0.017 0.000 0.798 65 G HN 0.099 nan 8.290 nan 0.000 0.536 66 L N 0.451 121.684 121.223 0.016 0.000 2.375 66 L HA 0.567 4.907 4.340 0.000 0.000 0.268 66 L C -0.138 176.726 176.870 -0.011 0.000 1.058 66 L CA -0.876 53.969 54.840 0.010 0.000 0.803 66 L CB 1.735 43.809 42.059 0.026 0.000 1.212 66 L HN 0.316 nan 8.230 nan 0.000 0.451 67 E N 0.482 120.669 120.200 -0.022 0.000 2.314 67 E HA 0.274 4.624 4.350 0.000 0.000 0.272 67 E C -1.530 175.035 176.600 -0.057 0.000 0.884 67 E CA -0.902 55.475 56.400 -0.039 0.000 0.753 67 E CB 1.899 31.582 29.700 -0.027 0.000 1.213 67 E HN 0.512 nan 8.360 nan 0.000 0.432 68 c N 4.212 122.762 118.600 -0.084 0.000 2.416 68 c HA 0.501 5.071 4.570 0.000 0.000 0.355 68 c C 0.178 174.226 174.090 -0.070 0.000 1.211 68 c CA -0.053 56.215 56.329 -0.102 0.000 1.699 68 c CB -1.571 40.848 42.510 -0.152 0.000 2.310 68 c HN 0.490 nan 8.230 nan 0.000 0.539 69 V N 4.764 124.638 119.914 -0.067 0.000 3.001 69 V HA 0.804 4.924 4.120 0.000 0.000 0.314 69 V C -2.634 173.386 176.094 -0.123 0.000 1.099 69 V CA -2.328 59.920 62.300 -0.086 0.000 0.989 69 V CB 1.900 33.679 31.823 -0.074 0.000 1.040 69 V HN 0.655 nan 8.190 nan 0.000 0.434 70 P HA 0.229 nan 4.420 nan 0.000 0.276 70 P C 0.346 177.542 177.300 -0.174 0.000 1.235 70 P CA 0.296 63.208 63.100 -0.314 0.000 0.772 70 P CB 1.232 32.442 31.700 -0.816 0.000 0.871 71 T N -1.104 113.392 114.554 -0.097 0.000 3.044 71 T HA 0.246 4.596 4.350 0.000 0.000 0.260 71 T C 0.230 174.908 174.700 -0.037 0.000 1.019 71 T CA -0.061 62.007 62.100 -0.053 0.000 0.921 71 T CB 0.318 69.173 68.868 -0.022 0.000 1.053 71 T HN 0.454 nan 8.240 nan 0.000 0.533 72 E N 0.297 120.473 120.200 -0.041 0.000 2.347 72 E HA 0.387 4.737 4.350 0.000 0.000 0.285 72 E C -1.590 175.013 176.600 0.005 0.000 0.925 72 E CA -0.357 56.037 56.400 -0.010 0.000 0.779 72 E CB 2.273 31.979 29.700 0.010 0.000 1.233 72 E HN 0.417 nan 8.360 nan 0.000 0.414 73 E N 0.615 120.828 120.200 0.021 0.000 2.423 73 E HA 0.685 5.035 4.350 0.000 0.000 0.269 73 E C -1.208 175.429 176.600 0.061 0.000 0.948 73 E CA -0.839 55.600 56.400 0.065 0.000 0.802 73 E CB 2.118 31.858 29.700 0.067 0.000 1.339 73 E HN 0.494 nan 8.360 nan 0.000 0.445 74 S N 0.151 115.897 115.700 0.077 0.000 2.627 74 S HA 0.434 4.904 4.470 0.000 0.000 0.268 74 S C -1.508 173.130 174.600 0.064 0.000 1.130 74 S CA -1.145 57.089 58.200 0.057 0.000 0.819 74 S CB 1.005 64.233 63.200 0.047 0.000 1.100 74 S HN 0.434 nan 8.310 nan 0.000 0.465 75 N N 0.066 118.797 118.700 0.052 0.000 2.335 75 N HA 0.690 5.430 4.740 0.000 0.000 0.304 75 N C -1.435 174.109 175.510 0.057 0.000 1.135 75 N CA -0.474 52.611 53.050 0.059 0.000 0.817 75 N CB 2.286 40.799 38.487 0.043 0.000 1.294 75 N HN 0.763 nan 8.380 nan 0.000 0.497 76 I N -0.015 120.604 120.570 0.082 0.000 2.582 76 I HA 0.281 4.451 4.170 0.000 0.000 0.292 76 I C -0.819 175.366 176.117 0.114 0.000 1.066 76 I CA -0.248 61.100 61.300 0.080 0.000 1.053 76 I CB 1.949 39.991 38.000 0.070 0.000 1.241 76 I HN 0.283 nan 8.210 nan 0.000 0.421 77 T N 8.332 122.931 114.554 0.076 0.000 2.758 77 T HA 0.587 4.937 4.350 0.000 0.000 0.285 77 T C -0.434 174.313 174.700 0.079 0.000 0.981 77 T CA -0.375 61.767 62.100 0.070 0.000 0.965 77 T CB 0.803 69.685 68.868 0.023 0.000 0.927 77 T HN 0.435 nan 8.240 nan 0.000 0.448 78 M N 2.369 122.045 119.600 0.126 0.000 2.535 78 M HA 0.406 4.886 4.480 0.000 0.000 0.314 78 M C -0.023 176.315 176.300 0.063 0.000 1.153 78 M CA -0.844 54.508 55.300 0.087 0.000 0.924 78 M CB 2.296 34.943 32.600 0.078 0.000 1.710 78 M HN 0.371 nan 8.290 nan 0.000 0.451 79 Q N 2.497 122.317 119.800 0.033 0.000 2.348 79 Q HA 0.316 4.656 4.340 0.000 0.000 0.251 79 Q C -1.195 174.828 176.000 0.038 0.000 1.113 79 Q CA 0.011 55.832 55.803 0.030 0.000 0.902 79 Q CB 0.396 29.147 28.738 0.022 0.000 1.333 79 Q HN 0.370 nan 8.270 nan 0.000 0.457 80 I N 3.355 123.956 120.570 0.051 0.000 2.441 80 I HA 0.298 4.468 4.170 0.000 0.000 0.295 80 I C -0.003 176.196 176.117 0.138 0.000 0.994 80 I CA -0.798 60.545 61.300 0.071 0.000 1.144 80 I CB 1.479 39.495 38.000 0.028 0.000 1.314 80 I HN 0.685 nan 8.210 nan 0.000 0.445 81 M N 6.352 126.052 119.600 0.166 0.000 2.144 81 M HA 0.436 4.916 4.480 0.000 0.000 0.356 81 M C -0.823 175.657 176.300 0.301 0.000 1.217 81 M CA -0.169 55.253 55.300 0.203 0.000 1.087 81 M CB 0.533 33.213 32.600 0.134 0.000 1.609 81 M HN 0.439 nan 8.290 nan 0.000 0.467 82 R N 5.632 126.347 120.500 0.359 0.000 2.393 82 R HA 0.680 5.020 4.340 0.000 0.000 0.310 82 R C -1.284 175.149 176.300 0.221 0.000 0.968 82 R CA -0.199 56.138 56.100 0.396 0.000 0.867 82 R CB 1.331 32.000 30.300 0.614 0.000 1.124 82 R HN 0.714 nan 8.270 nan 0.000 0.450 83 I N 1.913 122.516 120.570 0.055 0.000 2.447 83 I HA 0.353 4.523 4.170 0.000 0.000 0.287 83 I C -0.451 175.541 176.117 -0.208 0.000 1.023 83 I CA -1.018 60.234 61.300 -0.079 0.000 1.083 83 I CB 2.051 40.008 38.000 -0.072 0.000 1.245 83 I HN 0.348 nan 8.210 nan 0.000 0.434 84 K N 7.742 127.955 120.400 -0.312 0.000 2.201 84 K HA 0.452 4.772 4.320 0.000 0.000 0.278 84 K C -2.501 173.961 176.600 -0.230 0.000 1.027 84 K CA -1.597 54.456 56.287 -0.390 0.000 0.909 84 K CB 1.042 33.237 32.500 -0.508 0.000 1.062 84 K HN 0.146 nan 8.250 nan 0.000 0.465 85 P HA -0.118 nan 4.420 nan 0.000 0.259 85 P C -0.854 176.364 177.300 -0.135 0.000 1.163 85 P CA 0.831 63.797 63.100 -0.223 0.000 0.760 85 P CB 0.277 31.833 31.700 -0.240 0.000 0.762 86 H N -0.045 118.973 119.070 -0.087 0.000 4.188 86 H HA -0.201 4.355 4.556 0.000 0.000 0.157 86 H C 0.206 175.483 175.328 -0.084 0.000 0.845 86 H CA 1.367 57.371 56.048 -0.073 0.000 1.246 86 H CB -1.185 28.541 29.762 -0.061 0.000 0.933 86 H HN 0.554 nan 8.280 nan 0.000 0.413 87 Q N 1.048 120.844 119.800 -0.007 0.000 2.560 87 Q HA 0.438 4.778 4.340 0.000 0.000 0.238 87 Q C 0.882 176.813 176.000 -0.116 0.000 1.079 87 Q CA 0.400 56.163 55.803 -0.066 0.000 0.866 87 Q CB 0.665 29.343 28.738 -0.100 0.000 1.153 87 Q HN 0.577 nan 8.270 nan 0.000 0.530 88 G N 2.445 111.197 108.800 -0.080 0.000 2.681 88 G HA2 -0.279 3.681 3.960 0.000 0.000 0.320 88 G HA3 -0.279 3.681 3.960 0.000 0.000 0.320 88 G C -0.647 174.175 174.900 -0.129 0.000 1.339 88 G CA 0.122 45.166 45.100 -0.094 0.000 0.916 88 G HN 0.608 nan 8.290 nan 0.000 0.559 89 Q N -0.148 119.582 119.800 -0.117 0.000 2.418 89 Q HA 0.434 4.774 4.340 0.000 0.000 0.240 89 Q C -0.988 175.018 176.000 0.010 0.000 0.859 89 Q CA -0.648 55.109 55.803 -0.077 0.000 0.916 89 Q CB 1.007 29.736 28.738 -0.016 0.000 1.448 89 Q HN 1.415 nan 8.270 nan 0.000 0.439 90 H N 1.302 120.433 119.070 0.101 0.000 2.710 90 H HA 0.645 5.201 4.556 0.000 0.000 0.361 90 H C -0.478 174.911 175.328 0.102 0.000 1.175 90 H CA -1.578 54.525 56.048 0.092 0.000 1.206 90 H CB 0.866 30.683 29.762 0.091 0.000 1.750 90 H HN 0.469 nan 8.280 nan 0.000 0.553 91 I N 2.096 122.803 120.570 0.228 0.000 2.308 91 I HA 0.361 4.531 4.170 0.000 0.000 0.293 91 I C 0.880 177.022 176.117 0.041 0.000 1.078 91 I CA 0.303 61.680 61.300 0.128 0.000 1.292 91 I CB 0.015 38.063 38.000 0.079 0.000 1.423 91 I HN 0.878 nan 8.210 nan 0.000 0.493 92 G N 5.925 114.756 108.800 0.052 0.000 2.417 92 G HA2 0.495 4.455 3.960 0.000 0.000 0.334 92 G HA3 0.495 4.455 3.960 0.000 0.000 0.334 92 G C -0.562 174.330 174.900 -0.012 0.000 1.150 92 G CA -0.507 44.575 45.100 -0.031 0.000 0.923 92 G HN 0.551 nan 8.290 nan 0.000 0.485 93 E N 0.770 120.949 120.200 -0.036 0.000 2.167 93 E HA 0.327 4.677 4.350 0.000 0.000 0.284 93 E C -0.469 176.095 176.600 -0.059 0.000 1.016 93 E CA 0.001 56.384 56.400 -0.028 0.000 0.817 93 E CB 1.652 31.337 29.700 -0.025 0.000 1.080 93 E HN 0.284 nan 8.360 nan 0.000 0.397 94 M N 1.733 121.282 119.600 -0.085 0.000 2.456 94 M HA 0.224 4.704 4.480 0.000 0.000 0.324 94 M C -0.317 175.802 176.300 -0.301 0.000 1.124 94 M CA -0.423 54.717 55.300 -0.267 0.000 0.959 94 M CB 2.243 34.530 32.600 -0.522 0.000 1.692 94 M HN 0.277 nan 8.290 nan 0.000 0.444 95 S N 2.218 117.696 115.700 -0.370 0.000 2.451 95 S HA 0.783 5.253 4.470 0.000 0.000 0.301 95 S C -1.394 172.930 174.600 -0.459 0.000 1.116 95 S CA -0.474 57.589 58.200 -0.228 0.000 1.093 95 S CB 0.432 63.584 63.200 -0.080 0.000 1.017 95 S HN 0.457 nan 8.310 nan 0.000 0.482 96 F N 2.564 122.505 119.950 -0.015 0.000 2.593 96 F HA 0.575 5.102 4.527 -0.000 0.000 0.320 96 F C -0.243 175.558 175.800 0.001 0.000 1.060 96 F CA -1.016 56.971 58.000 -0.020 0.000 0.940 96 F CB 1.553 40.496 39.000 -0.095 0.000 1.268 96 F HN 0.452 nan 8.300 nan 0.000 0.475 97 L N 2.201 123.552 121.223 0.213 0.000 2.312 97 L HA 0.461 4.801 4.340 0.000 0.000 0.281 97 L C -0.789 176.122 176.870 0.068 0.000 1.070 97 L CA 0.158 55.077 54.840 0.132 0.000 0.805 97 L CB 0.886 43.026 42.059 0.135 0.000 1.174 97 L HN 0.565 nan 8.230 nan 0.000 0.434 98 Q N 3.093 122.939 119.800 0.076 0.000 2.387 98 Q HA 0.395 4.735 4.340 0.000 0.000 0.273 98 Q C -1.438 174.665 176.000 0.172 0.000 1.089 98 Q CA -0.757 55.059 55.803 0.022 0.000 0.824 98 Q CB 2.154 30.910 28.738 0.029 0.000 1.367 98 Q HN 0.682 nan 8.270 nan 0.000 0.443 99 H N 1.318 120.393 119.070 0.008 0.000 2.541 99 H HA 0.207 4.763 4.556 0.000 0.000 0.316 99 H C -0.039 175.295 175.328 0.009 0.000 1.043 99 H CA -0.657 55.394 56.048 0.005 0.000 1.232 99 H CB 1.089 30.847 29.762 -0.006 0.000 1.406 99 H HN 0.549 nan 8.280 nan 0.000 0.469 100 N N 1.976 120.754 118.700 0.130 0.000 2.395 100 N HA 0.002 4.742 4.740 0.000 0.000 0.175 100 N C -0.256 175.295 175.510 0.068 0.000 1.029 100 N CA 0.782 53.879 53.050 0.080 0.000 0.897 100 N CB 0.521 39.041 38.487 0.056 0.000 0.991 100 N HN 0.433 nan 8.380 nan 0.000 0.441 101 K N -0.596 119.838 120.400 0.056 0.000 2.501 101 K HA 0.515 4.835 4.320 0.000 0.000 0.252 101 K C -1.551 175.064 176.600 0.024 0.000 0.934 101 K CA -0.474 55.839 56.287 0.044 0.000 0.797 101 K CB 2.249 34.767 32.500 0.030 0.000 1.270 101 K HN -0.088 nan 8.250 nan 0.000 0.431 102 c N 1.336 119.960 118.600 0.041 0.000 2.667 102 c HA 0.644 5.214 4.570 0.000 0.000 0.323 102 c C -0.773 173.333 174.090 0.026 0.000 1.214 102 c CA -0.636 55.701 56.329 0.014 0.000 1.721 102 c CB 1.487 44.008 42.510 0.019 0.000 2.275 102 c HN 0.848 nan 8.230 nan 0.000 0.491 103 E N -0.266 119.933 120.200 -0.001 0.000 2.363 103 E HA 0.333 4.683 4.350 0.000 0.000 0.281 103 E C -1.630 174.968 176.600 -0.003 0.000 0.953 103 E CA -0.440 55.975 56.400 0.025 0.000 0.778 103 E CB 1.599 31.316 29.700 0.028 0.000 1.220 103 E HN 0.730 nan 8.360 nan 0.000 0.431 104 c N 3.710 122.326 118.600 0.026 0.000 2.464 104 c HA 0.440 5.010 4.570 0.000 0.000 0.370 104 c C 0.063 174.169 174.090 0.026 0.000 1.267 104 c CA -0.270 56.062 56.329 0.005 0.000 1.781 104 c CB -1.098 41.444 42.510 0.054 0.000 2.431 104 c HN 0.417 nan 8.230 nan 0.000 0.556 105 R N 3.453 123.956 120.500 0.004 0.000 2.888 105 R HA 0.491 4.831 4.340 0.000 0.000 0.264 105 R C -3.038 173.266 176.300 0.006 0.000 1.045 105 R CA -1.954 54.151 56.100 0.009 0.000 0.962 105 R CB 0.966 31.265 30.300 -0.001 0.000 1.210 105 R HN 0.262 nan 8.270 nan 0.000 0.479 106 P HA 0.126 nan 4.420 nan 0.000 0.276 106 P C -0.458 176.843 177.300 0.002 0.000 1.243 106 P CA -0.102 63.003 63.100 0.008 0.000 0.768 106 P CB 0.471 32.177 31.700 0.011 0.000 0.856 107 K N 2.869 123.269 120.400 0.001 0.000 2.244 107 K HA 0.232 4.552 4.320 0.000 0.000 0.242 107 K C 0.286 176.886 176.600 -0.001 0.000 1.082 107 K CA 0.005 56.291 56.287 -0.002 0.000 0.841 107 K CB 0.077 32.576 32.500 -0.002 0.000 1.129 107 K HN 0.377 nan 8.250 nan 0.000 0.516 108 K N 0.000 120.399 120.400 -0.001 0.000 2.780 108 K HA 0.000 4.320 4.320 0.000 0.000 0.191 108 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 108 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543