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 2guk_1_B DATA FIRST_RESID 6 DATA SEQUENCE LNSDLRVFXH HIYEFEKGVR SXVLATLAND DIPYAEERLR SRQIPYFAQP DATA SEQUENCE TPNTERTNLF FGCKECXEAI RLFVSGRSLN SLTPEEDFII GAXLGYDICR DATA SEQUENCE QCERYCRRKS NS 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.826 176.870 -0.073 0.000 1.165 6 L CA 0.000 54.761 54.840 -0.133 0.000 0.813 6 L CB 0.000 42.012 42.059 -0.079 0.000 0.961 7 N N 1.580 120.234 118.700 -0.076 0.000 2.366 7 N HA 0.121 4.861 4.740 -0.000 0.000 0.277 7 N C 0.495 175.994 175.510 -0.018 0.000 1.275 7 N CA -0.005 53.018 53.050 -0.045 0.000 0.964 7 N CB 1.101 39.557 38.487 -0.051 0.000 1.167 7 N HN 0.543 nan 8.380 nan 0.000 0.568 8 S N -0.277 115.416 115.700 -0.012 0.000 2.356 8 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 8 S C 1.148 175.758 174.600 0.017 0.000 1.032 8 S CA 1.316 59.516 58.200 0.001 0.000 1.005 8 S CB -0.667 62.531 63.200 -0.004 0.000 0.867 8 S HN 0.529 nan 8.310 nan 0.000 0.449 9 D N 1.112 121.521 120.400 0.016 0.000 2.123 9 D HA -0.068 4.572 4.640 -0.000 0.000 0.196 9 D C 1.931 178.282 176.300 0.086 0.000 0.992 9 D CA 1.044 55.068 54.000 0.040 0.000 0.833 9 D CB -0.336 40.470 40.800 0.009 0.000 0.954 9 D HN 0.396 nan 8.370 nan 0.000 0.455 10 L N 0.067 121.327 121.223 0.062 0.000 2.072 10 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 10 L C 2.611 179.583 176.870 0.169 0.000 1.079 10 L CA 0.695 55.612 54.840 0.129 0.000 0.752 10 L CB -0.144 41.947 42.059 0.054 0.000 0.906 10 L HN -0.091 nan 8.230 nan 0.000 0.436 11 R N -0.518 120.034 120.500 0.086 0.000 2.117 11 R HA -0.163 4.176 4.340 -0.000 0.000 0.243 11 R C 2.163 178.487 176.300 0.040 0.000 1.143 11 R CA 1.435 57.574 56.100 0.065 0.000 0.968 11 R CB -0.424 29.899 30.300 0.039 0.000 0.863 11 R HN 0.204 nan 8.270 nan 0.000 0.444 12 V N 0.710 120.644 119.914 0.034 0.000 2.453 12 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 12 V C 1.393 177.440 176.094 -0.077 0.000 1.048 12 V CA 0.916 63.186 62.300 -0.051 0.000 1.049 12 V CB -0.519 31.301 31.823 -0.006 0.000 0.672 12 V HN 0.160 nan 8.190 nan 0.000 0.457 16 H N 1.649 120.689 119.070 -0.051 0.000 2.353 16 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 16 H C 2.421 177.782 175.328 0.054 0.000 1.090 16 H CA 1.561 57.635 56.048 0.045 0.000 1.327 16 H CB 0.084 29.906 29.762 0.100 0.000 1.383 16 H HN 0.340 nan 8.280 nan 0.000 0.508 17 I N 0.444 120.919 120.570 -0.158 0.000 2.127 17 I HA -0.350 3.820 4.170 -0.000 0.000 0.241 17 I C 2.287 178.453 176.117 0.083 0.000 1.075 17 I CA 1.502 62.696 61.300 -0.176 0.000 1.334 17 I CB -0.561 37.124 38.000 -0.525 0.000 1.040 17 I HN 0.229 nan 8.210 nan 0.000 0.405 18 Y N 0.840 121.107 120.300 -0.056 0.000 2.151 18 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 18 Y C 2.664 178.540 175.900 -0.040 0.000 1.166 18 Y CA 0.773 58.823 58.100 -0.083 0.000 1.163 18 Y CB -0.473 37.873 38.460 -0.191 0.000 0.974 18 Y HN 0.252 nan 8.280 nan 0.000 0.511 19 E N -0.121 120.152 120.200 0.122 0.000 2.106 19 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 19 E C 1.917 178.624 176.600 0.178 0.000 0.984 19 E CA 1.203 57.679 56.400 0.126 0.000 0.806 19 E CB -0.429 29.360 29.700 0.148 0.000 0.750 19 E HN 0.508 nan 8.360 nan 0.000 0.458 20 F N 2.357 122.391 119.950 0.141 0.000 2.171 20 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 20 F C 2.039 177.910 175.800 0.118 0.000 1.090 20 F CA 1.427 59.523 58.000 0.158 0.000 1.293 20 F CB 0.160 39.360 39.000 0.333 0.000 1.013 20 F HN -0.088 nan 8.300 nan 0.000 0.486 21 E N 0.157 120.389 120.200 0.053 0.000 2.106 21 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 21 E C 1.799 178.329 176.600 -0.117 0.000 0.984 21 E CA 1.244 57.613 56.400 -0.052 0.000 0.806 21 E CB -0.117 29.628 29.700 0.074 0.000 0.750 21 E HN 0.444 nan 8.360 nan 0.000 0.458 22 K N -0.505 119.858 120.400 -0.062 0.000 2.486 22 K HA 0.050 4.369 4.320 -0.000 0.000 0.194 22 K C 0.798 177.345 176.600 -0.088 0.000 1.033 22 K CA 0.462 56.714 56.287 -0.059 0.000 1.004 22 K CB 0.532 33.019 32.500 -0.021 0.000 0.798 22 K HN 0.218 nan 8.250 nan 0.000 0.495 23 G N 0.999 109.703 108.800 -0.160 0.000 2.182 23 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 23 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 23 G C 0.699 175.556 174.900 -0.072 0.000 1.042 23 G CA 0.155 45.147 45.100 -0.180 0.000 0.775 23 G HN 0.116 nan 8.290 nan 0.000 0.501 24 V N 0.229 120.132 119.914 -0.018 0.000 2.490 24 V HA 0.016 4.136 4.120 -0.000 0.000 0.250 24 V C 1.691 177.813 176.094 0.047 0.000 1.061 24 V CA 2.540 64.861 62.300 0.034 0.000 1.064 24 V CB -0.647 31.221 31.823 0.074 0.000 0.670 24 V HN 0.990 nan 8.190 nan 0.000 0.461 25 R N -2.012 118.527 120.500 0.065 0.000 2.733 25 R HA 0.558 4.898 4.340 -0.000 0.000 0.272 25 R C -1.014 175.383 176.300 0.163 0.000 1.029 25 R CA -0.569 55.583 56.100 0.087 0.000 0.888 25 R CB 1.487 31.836 30.300 0.081 0.000 1.251 25 R HN -0.004 nan 8.270 nan 0.000 0.464 29 L N 3.706 124.676 121.223 -0.421 0.000 2.305 29 L HA 0.981 5.321 4.340 -0.000 0.000 0.284 29 L C 0.030 176.680 176.870 -0.367 0.000 1.013 29 L CA -0.081 54.473 54.840 -0.477 0.000 0.819 29 L CB 1.213 42.990 42.059 -0.470 0.000 1.227 29 L HN 0.973 nan 8.230 nan 0.000 0.417 30 A N 3.155 125.832 122.820 -0.237 0.000 2.331 30 A HA 0.777 5.097 4.320 -0.000 0.000 0.320 30 A C -0.413 177.107 177.584 -0.107 0.000 1.138 30 A CA -0.474 51.533 52.037 -0.049 0.000 0.790 30 A CB 0.930 20.114 19.000 0.307 0.000 1.206 30 A HN 0.672 nan 8.150 nan 0.000 0.470 31 T N 3.344 117.852 114.554 -0.077 0.000 2.749 31 T HA 0.594 4.944 4.350 -0.000 0.000 0.287 31 T C -0.303 174.360 174.700 -0.062 0.000 0.970 31 T CA 0.112 62.157 62.100 -0.090 0.000 0.980 31 T CB -0.013 68.809 68.868 -0.076 0.000 0.924 31 T HN 0.465 nan 8.240 nan 0.000 0.456 32 L N 1.718 122.885 121.223 -0.094 0.000 2.327 32 L HA 0.782 5.122 4.340 -0.000 0.000 0.258 32 L C 0.411 177.227 176.870 -0.089 0.000 1.024 32 L CA -1.626 53.155 54.840 -0.099 0.000 0.825 32 L CB 1.498 43.455 42.059 -0.170 0.000 1.386 32 L HN 0.620 nan 8.230 nan 0.000 0.417 33 A N 0.662 123.436 122.820 -0.078 0.000 2.498 33 A HA 0.107 4.427 4.320 -0.000 0.000 0.239 33 A C 0.812 178.350 177.584 -0.077 0.000 1.068 33 A CA -0.176 51.820 52.037 -0.067 0.000 0.766 33 A CB -0.049 18.916 19.000 -0.059 0.000 1.003 33 A HN 0.859 nan 8.150 nan 0.000 0.497 34 N N 1.523 120.185 118.700 -0.063 0.000 2.137 34 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 34 N C 0.825 176.298 175.510 -0.061 0.000 1.017 34 N CA 2.028 55.041 53.050 -0.061 0.000 0.859 34 N CB -0.268 38.192 38.487 -0.046 0.000 1.002 34 N HN 0.769 nan 8.380 nan 0.000 0.428 35 D N 0.282 120.649 120.400 -0.055 0.000 2.263 35 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 35 D C 0.734 176.999 176.300 -0.059 0.000 0.971 35 D CA 0.829 54.798 54.000 -0.051 0.000 0.867 35 D CB -0.104 40.668 40.800 -0.047 0.000 0.929 35 D HN 0.253 nan 8.370 nan 0.000 0.492 36 D N -0.520 119.833 120.400 -0.078 0.000 2.350 36 D HA 0.016 4.656 4.640 -0.000 0.000 0.213 36 D C 1.993 178.225 176.300 -0.114 0.000 1.031 36 D CA -0.087 53.859 54.000 -0.090 0.000 0.861 36 D CB 0.370 41.103 40.800 -0.113 0.000 0.926 36 D HN 0.176 nan 8.370 nan 0.000 0.520 37 I N 1.552 122.045 120.570 -0.128 0.000 2.142 37 I HA -0.145 4.025 4.170 -0.000 0.000 0.240 37 I C -0.576 175.454 176.117 -0.146 0.000 1.078 37 I CA 1.136 62.334 61.300 -0.170 0.000 1.343 37 I CB -2.121 35.798 38.000 -0.134 0.000 1.046 37 I HN -0.058 nan 8.210 nan 0.000 0.405 38 P HA -0.252 nan 4.420 nan 0.000 0.215 38 P C 1.927 179.195 177.300 -0.054 0.000 1.163 38 P CA 1.731 64.800 63.100 -0.051 0.000 0.894 38 P CB -0.287 31.408 31.700 -0.008 0.000 0.791 39 Y N 0.315 120.535 120.300 -0.133 0.000 2.128 39 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 39 Y C 2.391 178.188 175.900 -0.171 0.000 1.154 39 Y CA 2.015 60.041 58.100 -0.122 0.000 1.149 39 Y CB -0.987 37.412 38.460 -0.102 0.000 0.976 39 Y HN -0.123 nan 8.280 nan 0.000 0.505 40 A N 0.375 123.050 122.820 -0.241 0.000 1.883 40 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 40 A C 2.053 179.392 177.584 -0.409 0.000 1.186 40 A CA 2.144 53.858 52.037 -0.538 0.000 0.624 40 A CB -0.812 17.553 19.000 -1.059 0.000 0.822 40 A HN 0.676 nan 8.150 nan 0.000 0.444 41 E N -0.820 119.117 120.200 -0.439 0.000 2.106 41 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 41 E C 2.063 178.438 176.600 -0.376 0.000 0.984 41 E CA 1.080 57.122 56.400 -0.597 0.000 0.806 41 E CB -0.165 29.216 29.700 -0.533 0.000 0.750 41 E HN 0.811 nan 8.360 nan 0.000 0.458 42 E N 0.910 120.950 120.200 -0.266 0.000 2.085 42 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 42 E C 2.093 178.562 176.600 -0.218 0.000 0.994 42 E CA 0.875 57.155 56.400 -0.201 0.000 0.801 42 E CB 0.201 29.785 29.700 -0.194 0.000 0.743 42 E HN 0.048 nan 8.360 nan 0.000 0.453 43 R N 0.175 120.489 120.500 -0.311 0.000 2.096 43 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 43 R C 2.508 178.713 176.300 -0.158 0.000 1.127 43 R CA 0.784 56.746 56.100 -0.230 0.000 0.968 43 R CB -0.690 29.485 30.300 -0.209 0.000 0.861 43 R HN 0.338 nan 8.270 nan 0.000 0.440 44 L N 0.144 121.252 121.223 -0.190 0.000 2.027 44 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 44 L C 2.750 179.613 176.870 -0.011 0.000 1.074 44 L CA 1.260 55.997 54.840 -0.172 0.000 0.745 44 L CB -0.379 41.508 42.059 -0.288 0.000 0.898 44 L HN 0.110 nan 8.230 nan 0.000 0.433 45 R N -0.012 120.501 120.500 0.021 0.000 2.096 45 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 45 R C 2.598 178.922 176.300 0.040 0.000 1.127 45 R CA 1.675 57.833 56.100 0.096 0.000 0.968 45 R CB -0.466 29.898 30.300 0.106 0.000 0.861 45 R HN 0.488 nan 8.270 nan 0.000 0.440 46 S N 0.587 116.284 115.700 -0.005 0.000 2.419 46 S HA -0.161 4.309 4.470 -0.000 0.000 0.235 46 S C 1.738 176.347 174.600 0.015 0.000 1.019 46 S CA 1.063 59.262 58.200 -0.002 0.000 0.982 46 S CB -0.130 63.055 63.200 -0.025 0.000 0.789 46 S HN 0.319 nan 8.310 nan 0.000 0.490 47 R N 0.195 120.708 120.500 0.021 0.000 2.362 47 R HA 0.303 4.643 4.340 -0.000 0.000 0.227 47 R C 0.081 176.426 176.300 0.075 0.000 0.905 47 R CA 0.137 56.264 56.100 0.045 0.000 1.067 47 R CB -0.012 30.314 30.300 0.043 0.000 1.078 47 R HN 0.388 nan 8.270 nan 0.000 0.516 48 Q N 0.279 120.125 119.800 0.077 0.000 2.475 48 Q HA -0.182 4.158 4.340 -0.000 0.000 0.280 48 Q C -0.918 175.163 176.000 0.134 0.000 1.234 48 Q CA 0.603 56.464 55.803 0.097 0.000 0.873 48 Q CB -1.316 27.469 28.738 0.078 0.000 1.256 48 Q HN 0.407 nan 8.270 nan 0.000 0.475 49 I N 1.273 121.931 120.570 0.147 0.000 2.325 49 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 49 I C -1.845 174.392 176.117 0.199 0.000 1.019 49 I CA -2.200 59.204 61.300 0.173 0.000 1.302 49 I CB 0.810 38.848 38.000 0.064 0.000 1.401 49 I HN -0.117 nan 8.210 nan 0.000 0.485 50 P HA 0.062 nan 4.420 nan 0.000 0.267 50 P C -1.411 176.026 177.300 0.227 0.000 1.200 50 P CA 0.364 63.526 63.100 0.103 0.000 0.772 50 P CB 0.280 32.023 31.700 0.072 0.000 0.855 51 Y N 0.146 120.522 120.300 0.126 0.000 2.638 51 Y HA 0.774 5.324 4.550 -0.000 0.000 0.335 51 Y C -1.878 174.180 175.900 0.263 0.000 1.155 51 Y CA -1.626 56.596 58.100 0.203 0.000 1.046 51 Y CB 1.103 39.668 38.460 0.175 0.000 1.303 51 Y HN 0.240 nan 8.280 nan 0.000 0.460 52 F N 1.986 122.122 119.950 0.310 0.000 2.617 52 F HA 0.868 5.395 4.527 -0.000 0.000 0.325 52 F C -1.281 174.720 175.800 0.334 0.000 1.179 52 F CA -1.401 56.721 58.000 0.203 0.000 0.965 52 F CB 1.327 40.362 39.000 0.059 0.000 1.232 52 F HN 0.976 nan 8.300 nan 0.000 0.461 53 A N 5.421 128.095 122.820 -0.243 0.000 2.301 53 A HA 0.607 4.927 4.320 -0.000 0.000 0.312 53 A C -0.872 176.295 177.584 -0.696 0.000 1.182 53 A CA -0.511 51.341 52.037 -0.309 0.000 0.826 53 A CB 0.985 19.929 19.000 -0.094 0.000 1.134 53 A HN 0.762 nan 8.150 nan 0.000 0.501 54 Q N 2.800 122.346 119.800 -0.423 0.000 2.490 54 Q HA 0.343 4.683 4.340 -0.000 0.000 0.255 54 Q C -2.782 173.144 176.000 -0.124 0.000 0.997 54 Q CA -1.908 53.714 55.803 -0.300 0.000 0.709 54 Q CB 1.626 30.283 28.738 -0.134 0.000 1.255 54 Q HN 0.446 nan 8.270 nan 0.000 0.486 55 P HA 0.020 nan 4.420 nan 0.000 0.266 55 P C -0.915 176.366 177.300 -0.030 0.000 1.195 55 P CA 0.198 63.264 63.100 -0.058 0.000 0.768 55 P CB 0.724 32.398 31.700 -0.042 0.000 0.838 56 T N 5.684 120.222 114.554 -0.026 0.000 2.738 56 T HA 0.186 4.536 4.350 -0.000 0.000 0.298 56 T C -1.291 173.405 174.700 -0.006 0.000 0.962 56 T CA -1.130 60.964 62.100 -0.010 0.000 0.972 56 T CB 0.545 69.405 68.868 -0.013 0.000 0.928 56 T HN 0.341 nan 8.240 nan 0.000 0.474 57 P HA -0.177 nan 4.420 nan 0.000 0.218 57 P C 0.843 178.143 177.300 0.000 0.000 1.165 57 P CA 1.361 64.463 63.100 0.004 0.000 0.922 57 P CB 0.184 31.890 31.700 0.011 0.000 0.794 58 N N -0.667 118.034 118.700 0.002 0.000 2.346 58 N HA 0.072 4.812 4.740 -0.000 0.000 0.225 58 N C 0.158 175.666 175.510 -0.004 0.000 1.144 58 N CA 0.498 53.548 53.050 -0.000 0.000 0.837 58 N CB 0.227 38.716 38.487 0.003 0.000 1.069 58 N HN 0.300 nan 8.380 nan 0.000 0.487 59 T N -1.074 113.475 114.554 -0.008 0.000 2.716 59 T HA 0.337 4.687 4.350 -0.000 0.000 0.286 59 T C 0.046 174.735 174.700 -0.018 0.000 1.052 59 T CA -0.574 61.518 62.100 -0.013 0.000 1.024 59 T CB 1.603 70.462 68.868 -0.015 0.000 1.349 59 T HN -0.198 nan 8.240 nan 0.000 0.525 60 E N 0.253 120.440 120.200 -0.021 0.000 2.542 60 E HA 0.291 4.641 4.350 -0.000 0.000 0.224 60 E C -0.218 176.361 176.600 -0.036 0.000 1.110 60 E CA -0.117 56.266 56.400 -0.027 0.000 1.350 60 E CB 0.228 29.913 29.700 -0.026 0.000 1.302 60 E HN 0.198 nan 8.360 nan 0.000 0.435 61 R N -0.607 119.870 120.500 -0.037 0.000 2.807 61 R HA 0.599 4.939 4.340 -0.000 0.000 0.276 61 R C -0.731 175.534 176.300 -0.058 0.000 0.979 61 R CA -0.686 55.385 56.100 -0.049 0.000 0.928 61 R CB 2.312 32.587 30.300 -0.043 0.000 1.191 61 R HN -0.035 nan 8.270 nan 0.000 0.471 62 T N 1.337 115.844 114.554 -0.079 0.000 2.881 62 T HA 0.285 4.634 4.350 -0.000 0.000 0.290 62 T C -0.716 173.908 174.700 -0.126 0.000 1.000 62 T CA -0.822 61.221 62.100 -0.096 0.000 0.978 62 T CB 1.264 70.071 68.868 -0.103 0.000 0.997 62 T HN 0.327 nan 8.240 nan 0.000 0.443 63 N N 2.933 121.547 118.700 -0.143 0.000 2.411 63 N HA 0.236 4.976 4.740 -0.000 0.000 0.259 63 N C -0.870 174.476 175.510 -0.273 0.000 1.103 63 N CA -0.178 52.721 53.050 -0.252 0.000 0.954 63 N CB 0.703 39.041 38.487 -0.249 0.000 1.085 63 N HN 0.530 nan 8.380 nan 0.000 0.485 64 L N 4.286 125.349 121.223 -0.267 0.000 2.277 64 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 64 L C -0.869 175.945 176.870 -0.094 0.000 1.028 64 L CA -0.660 54.123 54.840 -0.095 0.000 0.835 64 L CB 0.159 42.203 42.059 -0.025 0.000 1.215 64 L HN 0.312 nan 8.230 nan 0.000 0.425 65 F N 5.226 125.231 119.950 0.093 0.000 2.384 65 F HA 0.448 4.975 4.527 -0.000 0.000 0.338 65 F C 0.217 176.156 175.800 0.231 0.000 1.103 65 F CA -0.309 57.745 58.000 0.090 0.000 1.157 65 F CB 1.049 40.119 39.000 0.117 0.000 1.167 65 F HN 0.315 nan 8.300 nan 0.000 0.529 66 F N -0.054 119.988 119.950 0.154 0.000 2.613 66 F HA 0.980 5.507 4.527 -0.000 0.000 0.310 66 F C -0.337 175.318 175.800 -0.241 0.000 1.085 66 F CA -1.034 56.964 58.000 -0.003 0.000 0.945 66 F CB 1.692 40.657 39.000 -0.057 0.000 1.298 66 F HN 0.790 nan 8.300 nan 0.000 0.455 67 G N -0.422 108.268 108.800 -0.184 0.000 2.351 67 G HA2 0.341 4.301 3.960 -0.000 0.000 0.279 67 G HA3 0.341 4.301 3.960 -0.000 0.000 0.279 67 G C -1.011 173.919 174.900 0.051 0.000 1.297 67 G CA -0.459 44.429 45.100 -0.352 0.000 0.886 67 G HN 1.646 nan 8.290 nan 0.000 0.493 68 C N 0.173 119.624 119.300 0.253 0.000 2.665 68 C HA 0.532 4.992 4.460 -0.000 0.000 0.416 68 C C 2.087 177.144 174.990 0.112 0.000 1.305 68 C CA 0.569 59.725 59.018 0.231 0.000 1.903 68 C CB 0.581 28.437 27.740 0.194 0.000 2.704 68 C HN 1.075 nan 8.230 nan 0.000 0.629 69 K N 1.244 121.698 120.400 0.090 0.000 2.063 69 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 69 K C 1.900 178.504 176.600 0.007 0.000 1.048 69 K CA 2.589 58.898 56.287 0.036 0.000 0.928 69 K CB -0.107 32.409 32.500 0.027 0.000 0.713 69 K HN 0.873 nan 8.250 nan 0.000 0.442 70 E N 0.433 120.645 120.200 0.021 0.000 2.085 70 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 70 E C 1.185 177.781 176.600 -0.007 0.000 0.994 70 E CA 1.052 57.455 56.400 0.005 0.000 0.801 70 E CB -0.264 29.447 29.700 0.019 0.000 0.743 70 E HN 0.285 nan 8.360 nan 0.000 0.453 74 A N 1.782 124.526 122.820 -0.126 0.000 1.883 74 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 74 A C 2.009 179.456 177.584 -0.230 0.000 1.186 74 A CA 1.556 53.561 52.037 -0.054 0.000 0.624 74 A CB -0.624 18.416 19.000 0.066 0.000 0.822 74 A HN 0.289 nan 8.150 nan 0.000 0.444 75 I N -1.207 119.102 120.570 -0.435 0.000 3.456 75 I HA -0.060 4.110 4.170 -0.000 0.000 0.291 75 I C 2.082 177.673 176.117 -0.877 0.000 1.307 75 I CA 0.393 61.191 61.300 -0.837 0.000 1.333 75 I CB -0.121 37.431 38.000 -0.747 0.000 1.032 75 I HN 0.245 nan 8.210 nan 0.000 0.506 76 R N -0.593 119.468 120.500 -0.733 0.000 2.175 76 R HA 0.181 4.521 4.340 -0.000 0.000 0.202 76 R C 1.830 177.889 176.300 -0.403 0.000 1.018 76 R CA 0.480 56.143 56.100 -0.727 0.000 1.029 76 R CB 0.137 30.012 30.300 -0.708 0.000 0.959 76 R HN 0.337 nan 8.270 nan 0.000 0.480 77 L N 0.531 121.586 121.223 -0.280 0.000 2.478 77 L HA 0.010 4.350 4.340 -0.000 0.000 0.223 77 L C 1.162 178.070 176.870 0.064 0.000 1.140 77 L CA 1.096 55.894 54.840 -0.069 0.000 0.842 77 L CB 0.012 42.089 42.059 0.030 0.000 0.953 77 L HN 0.276 nan 8.230 nan 0.000 0.452 78 F N -5.730 114.163 119.950 -0.095 0.000 2.938 78 F HA 0.271 4.798 4.527 -0.000 0.000 0.370 78 F C 1.226 177.008 175.800 -0.030 0.000 0.981 78 F CA -0.157 57.812 58.000 -0.051 0.000 1.108 78 F CB -0.378 38.599 39.000 -0.039 0.000 1.086 78 F HN -0.319 nan 8.300 nan 0.000 0.569 79 V N 0.323 119.946 119.914 -0.485 0.000 3.174 79 V HA 0.119 4.239 4.120 -0.000 0.000 0.254 79 V C 0.987 177.060 176.094 -0.035 0.000 1.120 79 V CA 0.708 62.867 62.300 -0.234 0.000 1.114 79 V CB -0.258 31.335 31.823 -0.383 0.000 0.756 79 V HN 0.287 nan 8.190 nan 0.000 0.467 80 S N 1.261 116.929 115.700 -0.054 0.000 2.629 80 S HA 0.302 4.771 4.470 -0.000 0.000 0.302 80 S C 1.351 175.993 174.600 0.070 0.000 1.244 80 S CA 0.814 59.054 58.200 0.068 0.000 1.098 80 S CB -0.052 63.146 63.200 -0.003 0.000 0.858 80 S HN 0.928 nan 8.310 nan 0.000 0.502 81 G N 3.426 112.284 108.800 0.096 0.000 2.153 81 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 81 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 81 G C 0.027 174.964 174.900 0.061 0.000 0.994 81 G CA 0.210 45.351 45.100 0.069 0.000 0.698 81 G HN 0.651 nan 8.290 nan 0.000 0.521 82 R N -0.488 120.054 120.500 0.071 0.000 2.832 82 R HA 0.675 5.015 4.340 -0.000 0.000 0.271 82 R C -0.043 176.305 176.300 0.080 0.000 0.996 82 R CA -0.349 55.794 56.100 0.072 0.000 0.977 82 R CB 1.528 31.877 30.300 0.082 0.000 1.168 82 R HN 0.151 nan 8.270 nan 0.000 0.482 83 S N 0.726 116.471 115.700 0.075 0.000 2.565 83 S HA 0.180 4.650 4.470 -0.000 0.000 0.274 83 S C 1.325 175.983 174.600 0.098 0.000 1.309 83 S CA -0.542 57.704 58.200 0.077 0.000 1.043 83 S CB 0.560 63.796 63.200 0.060 0.000 0.939 83 S HN 0.536 nan 8.310 nan 0.000 0.504 84 L N 3.676 124.965 121.223 0.109 0.000 2.275 84 L HA -0.094 4.246 4.340 -0.000 0.000 0.215 84 L C 1.626 178.564 176.870 0.113 0.000 1.119 84 L CA 1.045 55.965 54.840 0.133 0.000 0.790 84 L CB -0.494 41.654 42.059 0.148 0.000 0.919 84 L HN 0.757 nan 8.230 nan 0.000 0.443 85 N N -1.869 116.883 118.700 0.086 0.000 2.461 85 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 85 N C 1.257 176.808 175.510 0.069 0.000 1.134 85 N CA 0.681 53.775 53.050 0.072 0.000 0.878 85 N CB -0.048 38.472 38.487 0.054 0.000 0.972 85 N HN 0.128 nan 8.380 nan 0.000 0.456 86 S N -0.281 115.465 115.700 0.077 0.000 2.575 86 S HA 0.254 4.724 4.470 -0.000 0.000 0.237 86 S C 0.136 174.787 174.600 0.085 0.000 0.975 86 S CA -0.861 57.381 58.200 0.070 0.000 0.960 86 S CB -0.395 62.843 63.200 0.064 0.000 0.822 86 S HN 0.171 nan 8.310 nan 0.000 0.472 87 L N 3.113 124.398 121.223 0.105 0.000 2.417 87 L HA 0.339 4.679 4.340 -0.000 0.000 0.268 87 L C 1.172 178.099 176.870 0.096 0.000 1.158 87 L CA -0.600 54.313 54.840 0.122 0.000 0.819 87 L CB 0.806 42.964 42.059 0.165 0.000 1.112 87 L HN 0.333 nan 8.230 nan 0.000 0.458 88 T N -0.770 113.833 114.554 0.082 0.000 2.802 88 T HA 0.113 4.463 4.350 -0.000 0.000 0.305 88 T C -1.868 172.894 174.700 0.102 0.000 1.053 88 T CA -1.345 60.797 62.100 0.070 0.000 1.058 88 T CB 0.754 69.650 68.868 0.048 0.000 0.988 88 T HN 0.383 nan 8.240 nan 0.000 0.539 89 P HA -0.038 nan 4.420 nan 0.000 0.218 89 P C 1.244 178.752 177.300 0.347 0.000 1.148 89 P CA 0.932 64.137 63.100 0.175 0.000 0.822 89 P CB 0.041 31.757 31.700 0.027 0.000 0.784 90 E N -0.081 120.287 120.200 0.281 0.000 2.051 90 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 90 E C 1.958 178.600 176.600 0.069 0.000 0.991 90 E CA 1.223 57.716 56.400 0.154 0.000 0.799 90 E CB -0.739 28.976 29.700 0.025 0.000 0.748 90 E HN 0.385 nan 8.360 nan 0.000 0.449 91 E N 0.374 120.588 120.200 0.023 0.000 2.106 91 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 91 E C 1.595 178.268 176.600 0.122 0.000 0.984 91 E CA 0.944 57.316 56.400 -0.047 0.000 0.806 91 E CB 0.023 29.713 29.700 -0.016 0.000 0.750 91 E HN 0.226 nan 8.360 nan 0.000 0.458 92 D N 0.014 120.520 120.400 0.176 0.000 2.097 92 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 92 D C 1.710 178.146 176.300 0.226 0.000 0.984 92 D CA 0.669 54.790 54.000 0.202 0.000 0.826 92 D CB -0.141 40.770 40.800 0.184 0.000 0.973 92 D HN 0.058 nan 8.370 nan 0.000 0.460 93 F N 1.906 121.923 119.950 0.112 0.000 2.063 93 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 93 F C 2.293 178.112 175.800 0.031 0.000 1.109 93 F CA 1.258 59.304 58.000 0.076 0.000 1.212 93 F CB -0.630 38.374 39.000 0.006 0.000 0.973 93 F HN -0.101 nan 8.300 nan 0.000 0.480 94 I N -0.136 120.658 120.570 0.374 0.000 2.118 94 I HA -0.379 3.791 4.170 -0.000 0.000 0.241 94 I C 2.407 178.624 176.117 0.168 0.000 1.070 94 I CA 1.177 62.611 61.300 0.223 0.000 1.327 94 I CB -0.600 37.412 38.000 0.021 0.000 1.034 94 I HN 0.129 nan 8.210 nan 0.000 0.405 95 I N 1.011 121.690 120.570 0.181 0.000 2.118 95 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 95 I C 2.759 178.868 176.117 -0.013 0.000 1.070 95 I CA 2.106 63.492 61.300 0.144 0.000 1.327 95 I CB -2.219 35.900 38.000 0.199 0.000 1.034 95 I HN 0.297 nan 8.210 nan 0.000 0.405 96 G N 0.602 109.387 108.800 -0.026 0.000 2.469 96 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 96 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 96 G C 1.085 175.776 174.900 -0.348 0.000 1.150 96 G CA 0.925 45.894 45.100 -0.219 0.000 0.763 96 G HN 0.585 nan 8.290 nan 0.000 0.561 100 G N -0.456 108.198 108.800 -0.242 0.000 2.157 100 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.239 100 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.239 100 G C 0.325 175.262 174.900 0.062 0.000 0.982 100 G CA 0.206 45.270 45.100 -0.059 0.000 0.650 100 G HN 0.304 nan 8.290 nan 0.000 0.527 101 Y N 0.776 121.061 120.300 -0.025 0.000 2.480 101 Y HA 0.294 4.844 4.550 -0.000 0.000 0.338 101 Y C 1.170 177.034 175.900 -0.061 0.000 1.220 101 Y CA -0.315 57.757 58.100 -0.048 0.000 1.430 101 Y CB 0.416 38.830 38.460 -0.077 0.000 1.311 101 Y HN 0.272 nan 8.280 nan 0.000 0.575 102 D N 1.793 122.268 120.400 0.125 0.000 2.488 102 D HA -0.046 4.594 4.640 -0.000 0.000 0.238 102 D C 0.753 177.053 176.300 -0.000 0.000 1.138 102 D CA -0.069 53.959 54.000 0.047 0.000 0.873 102 D CB 0.675 41.490 40.800 0.025 0.000 1.183 102 D HN 0.294 nan 8.370 nan 0.000 0.458 103 I N 3.204 123.773 120.570 -0.001 0.000 2.286 103 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 103 I C 2.266 178.384 176.117 0.001 0.000 1.104 103 I CA 0.561 61.851 61.300 -0.017 0.000 1.397 103 I CB -1.293 36.751 38.000 0.072 0.000 1.072 103 I HN 0.631 nan 8.210 nan 0.000 0.417 104 C N 0.788 120.104 119.300 0.027 0.000 2.429 104 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 104 C C 2.998 178.000 174.990 0.020 0.000 1.262 104 C CA 0.928 59.970 59.018 0.040 0.000 1.733 104 C CB -1.023 26.738 27.740 0.036 0.000 2.010 104 C HN 0.503 nan 8.230 nan 0.000 0.483 105 R N 1.370 121.865 120.500 -0.009 0.000 2.113 105 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 105 R C 2.021 178.288 176.300 -0.055 0.000 1.142 105 R CA 1.985 58.067 56.100 -0.030 0.000 0.953 105 R CB -0.831 29.441 30.300 -0.047 0.000 0.860 105 R HN 0.470 nan 8.270 nan 0.000 0.438 106 Q N -0.276 119.433 119.800 -0.151 0.000 2.123 106 Q HA -0.059 4.281 4.340 -0.000 0.000 0.199 106 Q C 2.414 178.330 176.000 -0.141 0.000 0.966 106 Q CA 1.575 57.159 55.803 -0.366 0.000 0.845 106 Q CB -0.700 27.412 28.738 -1.042 0.000 0.907 106 Q HN 0.421 nan 8.270 nan 0.000 0.439 107 C N 0.768 120.114 119.300 0.077 0.000 2.425 107 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 107 C C 2.675 177.810 174.990 0.242 0.000 1.280 107 C CA 0.962 60.172 59.018 0.321 0.000 1.744 107 C CB -0.700 27.185 27.740 0.243 0.000 1.989 107 C HN 0.622 nan 8.230 nan 0.000 0.491 108 E N 0.564 120.840 120.200 0.126 0.000 2.072 108 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 108 E C 2.386 179.044 176.600 0.097 0.000 0.985 108 E CA 1.054 57.511 56.400 0.094 0.000 0.801 108 E CB -0.154 29.574 29.700 0.047 0.000 0.750 108 E HN 0.493 nan 8.360 nan 0.000 0.452 109 R N -0.832 119.720 120.500 0.088 0.000 2.096 109 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 109 R C 2.315 178.700 176.300 0.141 0.000 1.127 109 R CA 1.628 57.778 56.100 0.084 0.000 0.968 109 R CB -0.387 29.946 30.300 0.056 0.000 0.861 109 R HN 0.362 nan 8.270 nan 0.000 0.440 110 Y N 0.225 120.596 120.300 0.119 0.000 2.114 110 Y HA -0.319 4.231 4.550 -0.000 0.000 0.284 110 Y C 2.375 178.335 175.900 0.100 0.000 1.143 110 Y CA 1.581 59.781 58.100 0.166 0.000 1.135 110 Y CB -0.399 38.255 38.460 0.323 0.000 0.980 110 Y HN 0.048 nan 8.280 nan 0.000 0.499 111 C N 0.487 119.848 119.300 0.101 0.000 2.413 111 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 111 C C 2.778 177.733 174.990 -0.058 0.000 1.248 111 C CA 1.589 60.601 59.018 -0.010 0.000 1.742 111 C CB -1.347 26.444 27.740 0.084 0.000 2.017 111 C HN 0.574 nan 8.230 nan 0.000 0.481 112 R N 0.417 120.909 120.500 -0.014 0.000 2.081 112 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 112 R C 2.557 178.827 176.300 -0.049 0.000 1.131 112 R CA 1.175 57.263 56.100 -0.020 0.000 0.960 112 R CB -0.186 30.116 30.300 0.004 0.000 0.856 112 R HN 0.379 nan 8.270 nan 0.000 0.436 113 R N 0.597 121.055 120.500 -0.070 0.000 2.081 113 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 113 R C 1.957 178.173 176.300 -0.139 0.000 1.131 113 R CA 1.243 57.290 56.100 -0.088 0.000 0.960 113 R CB -0.210 30.045 30.300 -0.074 0.000 0.856 113 R HN 0.164 nan 8.270 nan 0.000 0.436 114 K N 0.309 120.564 120.400 -0.242 0.000 2.148 114 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 114 K C 2.071 178.600 176.600 -0.118 0.000 1.050 114 K CA 1.524 57.675 56.287 -0.227 0.000 0.942 114 K CB -0.110 32.177 32.500 -0.355 0.000 0.724 114 K HN 0.242 nan 8.250 nan 0.000 0.446 115 S N 0.241 115.888 115.700 -0.089 0.000 2.387 115 S HA -0.004 4.466 4.470 -0.000 0.000 0.221 115 S C 1.650 176.228 174.600 -0.037 0.000 1.041 115 S CA 0.495 58.665 58.200 -0.050 0.000 0.959 115 S CB -0.353 62.827 63.200 -0.032 0.000 0.843 115 S HN 0.265 nan 8.310 nan 0.000 0.488 116 N N 1.329 120.008 118.700 -0.036 0.000 2.573 116 N HA 0.046 4.786 4.740 -0.000 0.000 0.187 116 N C 0.618 176.115 175.510 -0.022 0.000 1.107 116 N CA 0.475 53.511 53.050 -0.023 0.000 0.918 116 N CB 0.099 38.576 38.487 -0.018 0.000 0.966 116 N HN 0.448 nan 8.380 nan 0.000 0.448 117 S N 0.000 115.682 115.700 -0.030 0.000 2.498 117 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 117 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 117 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517