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 3gj9_1_B DATA FIRST_RESID 11 DATA SEQUENCE AVVQRVEIHK LRQGENLILG FSIGGGIDQD PSQNPFSEDK TDKGIYVTRV DATA SEQUENCE SEGGPAEIAG LQIGDKIMQV NGWDMTMVTH DQARKRLTKR SEEVVRLLVT DATA SEQUENCE RQSLQK 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.594 177.584 0.016 0.000 1.274 11 A CA 0.000 52.053 52.037 0.027 0.000 0.836 11 A CB 0.000 19.019 19.000 0.032 0.000 0.831 12 V N 2.627 122.548 119.914 0.011 0.000 2.815 12 V HA 0.863 4.985 4.120 0.004 0.000 0.314 12 V C -0.474 175.618 176.094 -0.004 0.000 1.064 12 V CA -0.406 61.895 62.300 0.003 0.000 0.952 12 V CB 1.911 33.733 31.823 -0.000 0.000 1.020 12 V HN 1.504 nan 8.190 nan 0.000 0.439 13 V N 6.455 126.364 119.914 -0.008 0.000 2.398 13 V HA 0.661 4.783 4.120 0.004 0.000 0.286 13 V C -0.494 175.589 176.094 -0.018 0.000 1.026 13 V CA 0.027 62.318 62.300 -0.015 0.000 0.868 13 V CB 1.380 33.195 31.823 -0.012 0.000 0.982 13 V HN 1.046 nan 8.190 nan 0.000 0.443 14 Q N 5.804 125.589 119.800 -0.026 0.000 2.456 14 Q HA 0.568 4.910 4.340 0.004 0.000 0.284 14 Q C -1.377 174.603 176.000 -0.033 0.000 1.061 14 Q CA -0.958 54.828 55.803 -0.028 0.000 0.799 14 Q CB 3.123 31.843 28.738 -0.031 0.000 1.445 14 Q HN 0.886 nan 8.270 nan 0.000 0.411 15 R N -0.497 119.986 120.500 -0.028 0.000 2.562 15 R HA 0.732 5.075 4.340 0.004 0.000 0.298 15 R C -1.063 175.218 176.300 -0.032 0.000 0.961 15 R CA -0.671 55.413 56.100 -0.028 0.000 0.881 15 R CB 1.201 31.492 30.300 -0.015 0.000 1.159 15 R HN 0.238 nan 8.270 nan 0.000 0.450 16 V N 2.011 121.900 119.914 -0.042 0.000 2.495 16 V HA 0.341 4.463 4.120 0.004 0.000 0.298 16 V C -0.326 175.756 176.094 -0.020 0.000 1.031 16 V CA -0.759 61.513 62.300 -0.047 0.000 0.871 16 V CB 1.653 33.419 31.823 -0.095 0.000 0.988 16 V HN 0.869 nan 8.190 nan 0.000 0.432 17 E N 4.308 124.513 120.200 0.009 0.000 2.155 17 E HA 0.590 4.942 4.350 0.004 0.000 0.264 17 E C -1.415 175.247 176.600 0.104 0.000 0.886 17 E CA -0.518 55.920 56.400 0.063 0.000 0.752 17 E CB 1.305 31.060 29.700 0.093 0.000 1.133 17 E HN 0.657 nan 8.360 nan 0.000 0.414 18 I N 4.367 125.010 120.570 0.122 0.000 2.362 18 I HA 0.245 4.417 4.170 0.004 0.000 0.289 18 I C -0.159 176.104 176.117 0.244 0.000 0.994 18 I CA -0.711 60.676 61.300 0.144 0.000 1.158 18 I CB 1.315 39.371 38.000 0.093 0.000 1.315 18 I HN 0.466 nan 8.210 nan 0.000 0.451 19 H N 6.203 125.285 119.070 0.020 0.000 2.668 19 H HA 0.265 4.823 4.556 0.004 0.000 0.303 19 H C -0.312 175.032 175.328 0.027 0.000 1.074 19 H CA -0.873 55.187 56.048 0.021 0.000 1.406 19 H CB 1.050 30.820 29.762 0.013 0.000 1.442 19 H HN 0.438 nan 8.280 nan 0.000 0.482 20 K N 2.255 122.732 120.400 0.128 0.000 2.440 20 K HA 0.046 4.368 4.320 0.004 0.000 0.270 20 K C -0.171 176.473 176.600 0.073 0.000 0.980 20 K CA -0.299 56.038 56.287 0.084 0.000 0.953 20 K CB 0.804 33.332 32.500 0.047 0.000 0.925 20 K HN 0.232 nan 8.250 nan 0.000 0.497 21 L N 3.546 124.801 121.223 0.053 0.000 2.272 21 L HA 0.216 4.559 4.340 0.004 0.000 0.289 21 L C -0.445 176.440 176.870 0.025 0.000 1.032 21 L CA -0.249 54.615 54.840 0.040 0.000 0.810 21 L CB 0.919 42.998 42.059 0.034 0.000 1.205 21 L HN 0.578 nan 8.230 nan 0.000 0.422 22 R N 4.278 124.791 120.500 0.023 0.000 2.429 22 R HA 0.160 4.502 4.340 0.004 0.000 0.302 22 R C -0.220 176.086 176.300 0.010 0.000 1.268 22 R CA -0.273 55.835 56.100 0.014 0.000 1.090 22 R CB 0.358 30.666 30.300 0.013 0.000 1.102 22 R HN 0.460 nan 8.270 nan 0.000 0.522 23 Q N 2.633 122.437 119.800 0.006 0.000 2.509 23 Q HA 0.153 4.496 4.340 0.004 0.000 0.230 23 Q C 0.809 176.810 176.000 0.001 0.000 1.089 23 Q CA 0.386 56.191 55.803 0.004 0.000 0.901 23 Q CB 1.089 29.828 28.738 0.003 0.000 1.208 23 Q HN 0.873 nan 8.270 nan 0.000 0.529 24 G N 4.445 113.246 108.800 0.002 0.000 2.846 24 G HA2 -0.331 3.632 3.960 0.004 0.000 0.317 24 G HA3 -0.331 3.632 3.960 0.004 0.000 0.317 24 G C 0.547 175.446 174.900 -0.001 0.000 1.210 24 G CA 0.475 45.575 45.100 -0.000 0.000 0.972 24 G HN 0.576 nan 8.290 nan 0.000 0.567 25 E N 2.010 122.208 120.200 -0.004 0.000 2.526 25 E HA 0.152 4.505 4.350 0.004 0.000 0.208 25 E C 0.368 176.963 176.600 -0.008 0.000 0.997 25 E CA -0.085 56.312 56.400 -0.006 0.000 0.961 25 E CB 0.227 29.923 29.700 -0.007 0.000 1.030 25 E HN 0.512 nan 8.360 nan 0.000 0.483 26 N N 0.853 119.549 118.700 -0.008 0.000 2.430 26 N HA 0.366 5.108 4.740 0.004 0.000 0.298 26 N C -0.326 175.179 175.510 -0.008 0.000 1.130 26 N CA -0.334 52.709 53.050 -0.011 0.000 0.894 26 N CB 1.998 40.477 38.487 -0.013 0.000 1.209 26 N HN -0.061 nan 8.380 nan 0.000 0.503 27 L N 2.356 123.572 121.223 -0.012 0.000 2.316 27 L HA 0.535 4.878 4.340 0.004 0.000 0.280 27 L C -0.277 176.587 176.870 -0.010 0.000 1.006 27 L CA -0.540 54.296 54.840 -0.006 0.000 0.836 27 L CB 1.027 43.081 42.059 -0.008 0.000 1.221 27 L HN 0.320 nan 8.230 nan 0.000 0.418 28 I N 3.618 124.190 120.570 0.003 0.000 2.392 28 I HA 0.231 4.403 4.170 0.004 0.000 0.295 28 I C 0.690 176.826 176.117 0.031 0.000 0.985 28 I CA -0.304 60.997 61.300 0.001 0.000 1.221 28 I CB 2.139 40.143 38.000 0.006 0.000 1.366 28 I HN 0.629 nan 8.210 nan 0.000 0.467 29 L N 3.948 125.189 121.223 0.030 0.000 2.470 29 L HA 0.311 4.653 4.340 0.004 0.000 0.219 29 L C 1.276 178.268 176.870 0.205 0.000 1.071 29 L CA 0.393 55.313 54.840 0.134 0.000 0.850 29 L CB 0.135 42.293 42.059 0.165 0.000 1.040 29 L HN 1.016 nan 8.230 nan 0.000 0.475 30 G N 1.085 109.953 108.800 0.113 0.000 2.204 30 G HA2 -0.286 3.676 3.960 0.004 0.000 0.244 30 G HA3 -0.286 3.676 3.960 0.004 0.000 0.244 30 G C -0.177 174.872 174.900 0.249 0.000 1.062 30 G CA 0.278 45.459 45.100 0.135 0.000 0.798 30 G HN 0.350 nan 8.290 nan 0.000 0.496 31 F N -1.874 118.075 119.950 -0.000 0.000 2.773 31 F HA 0.839 5.368 4.527 0.004 0.000 0.314 31 F C -0.485 175.320 175.800 0.009 0.000 1.160 31 F CA -0.951 57.050 58.000 0.000 0.000 0.920 31 F CB 0.795 39.790 39.000 -0.008 0.000 1.323 31 F HN 0.195 nan 8.300 nan 0.000 0.457 32 S N 1.398 117.164 115.700 0.110 0.000 2.568 32 S HA 0.852 5.324 4.470 0.004 0.000 0.293 32 S C -0.802 173.882 174.600 0.140 0.000 1.089 32 S CA -0.681 57.515 58.200 -0.007 0.000 0.945 32 S CB 1.848 65.078 63.200 0.050 0.000 1.077 32 S HN 0.838 nan 8.310 nan 0.000 0.485 33 I N -1.223 119.396 120.570 0.081 0.000 2.892 33 I HA 1.042 5.214 4.170 0.004 0.000 0.306 33 I C -0.094 176.191 176.117 0.280 0.000 1.078 33 I CA -0.970 60.437 61.300 0.179 0.000 1.032 33 I CB 2.089 40.136 38.000 0.079 0.000 1.229 33 I HN 0.704 nan 8.210 nan 0.000 0.435 34 G N 1.072 110.068 108.800 0.326 0.000 2.696 34 G HA2 0.766 4.728 3.960 0.004 0.000 0.295 34 G HA3 0.766 4.728 3.960 0.004 0.000 0.295 34 G C -0.622 174.494 174.900 0.359 0.000 1.398 34 G CA -0.503 44.812 45.100 0.359 0.000 0.920 34 G HN 1.474 nan 8.290 nan 0.000 0.492 35 G N -1.346 107.652 108.800 0.329 0.000 2.373 35 G HA2 0.637 4.599 3.960 0.004 0.000 0.634 35 G HA3 0.637 4.599 3.960 0.004 0.000 0.634 35 G C 0.194 175.260 174.900 0.276 0.000 1.267 35 G CA 0.768 46.040 45.100 0.287 0.000 1.008 35 G HN 2.890 nan 8.290 nan 0.000 0.497 36 G N -1.974 106.943 108.800 0.195 0.000 2.592 36 G HA2 0.396 4.358 3.960 0.004 0.000 0.685 36 G HA3 0.396 4.358 3.960 0.004 0.000 0.685 36 G C 0.903 175.870 174.900 0.112 0.000 1.278 36 G CA 0.255 45.445 45.100 0.150 0.000 0.822 36 G HN 2.250 nan 8.290 nan 0.000 0.652 37 I N -1.344 119.278 120.570 0.087 0.000 2.335 37 I HA -0.055 4.118 4.170 0.004 0.000 0.251 37 I C 1.782 177.933 176.117 0.057 0.000 1.129 37 I CA 1.989 63.329 61.300 0.067 0.000 1.402 37 I CB -0.250 37.784 38.000 0.055 0.000 1.069 37 I HN 0.516 nan 8.210 nan 0.000 0.424 38 D N 0.645 121.082 120.400 0.062 0.000 2.323 38 D HA -0.002 4.640 4.640 0.004 0.000 0.239 38 D C 0.374 176.695 176.300 0.035 0.000 1.129 38 D CA 0.184 54.211 54.000 0.046 0.000 0.865 38 D CB 0.007 40.837 40.800 0.050 0.000 0.913 38 D HN 0.493 nan 8.370 nan 0.000 0.517 39 Q N 0.329 120.155 119.800 0.043 0.000 2.433 39 Q HA 0.247 4.589 4.340 0.004 0.000 0.279 39 Q C -1.246 174.769 176.000 0.024 0.000 1.105 39 Q CA -0.734 55.084 55.803 0.024 0.000 0.815 39 Q CB 1.772 30.529 28.738 0.032 0.000 1.403 39 Q HN -0.013 nan 8.270 nan 0.000 0.435 40 D N 2.789 123.193 120.400 0.007 0.000 2.359 40 D HA 0.087 4.730 4.640 0.004 0.000 0.250 40 D C -1.252 175.051 176.300 0.005 0.000 1.264 40 D CA -1.481 52.521 54.000 0.003 0.000 0.911 40 D CB 0.841 41.635 40.800 -0.010 0.000 1.056 40 D HN 0.127 nan 8.370 nan 0.000 0.499 41 P HA -0.182 nan 4.420 nan 0.000 0.221 41 P C 1.029 178.318 177.300 -0.018 0.000 1.145 41 P CA 0.706 63.817 63.100 0.019 0.000 0.795 41 P CB 0.079 31.803 31.700 0.039 0.000 0.775 42 S N -0.928 114.758 115.700 -0.023 0.000 2.507 42 S HA -0.119 4.353 4.470 0.004 0.000 0.235 42 S C 1.155 175.716 174.600 -0.066 0.000 0.988 42 S CA 0.207 58.382 58.200 -0.041 0.000 0.944 42 S CB -1.101 62.081 63.200 -0.030 0.000 0.762 42 S HN 0.301 nan 8.310 nan 0.000 0.526 43 Q N 3.395 123.156 119.800 -0.065 0.000 2.409 43 Q HA 0.129 4.471 4.340 0.004 0.000 0.240 43 Q C 0.229 176.143 176.000 -0.142 0.000 1.226 43 Q CA 0.007 55.760 55.803 -0.084 0.000 0.895 43 Q CB -0.299 28.405 28.738 -0.057 0.000 1.491 43 Q HN 0.715 nan 8.270 nan 0.000 0.509 44 N N -0.225 118.369 118.700 -0.176 0.000 2.654 44 N HA -0.176 4.567 4.740 0.004 0.000 0.248 44 N C -2.286 172.929 175.510 -0.493 0.000 1.116 44 N CA 0.268 53.148 53.050 -0.284 0.000 0.730 44 N CB -1.709 36.622 38.487 -0.260 0.000 1.040 44 N HN 0.334 nan 8.380 nan 0.000 0.548 45 P HA 0.062 nan 4.420 nan 0.000 0.272 45 P C 0.504 177.358 177.300 -0.745 0.000 1.248 45 P CA -0.026 62.695 63.100 -0.632 0.000 0.799 45 P CB 0.023 31.389 31.700 -0.556 0.000 0.997 46 F N -1.677 118.052 119.950 -0.367 0.000 2.693 46 F HA 0.111 4.640 4.527 0.003 0.000 0.303 46 F C 1.150 176.866 175.800 -0.141 0.000 1.097 46 F CA -0.247 57.654 58.000 -0.164 0.000 1.330 46 F CB -0.388 38.574 39.000 -0.065 0.000 1.067 46 F HN 0.054 nan 8.300 nan 0.000 0.565 47 S N 0.128 115.712 115.700 -0.193 0.000 2.499 47 S HA 0.432 4.904 4.470 0.004 0.000 0.275 47 S C 1.056 175.646 174.600 -0.018 0.000 1.257 47 S CA 0.088 58.261 58.200 -0.045 0.000 1.050 47 S CB 1.436 64.567 63.200 -0.116 0.000 0.937 47 S HN 0.387 nan 8.310 nan 0.000 0.490 48 E N 2.144 122.371 120.200 0.045 0.000 2.051 48 E HA -0.151 4.202 4.350 0.004 0.000 0.192 48 E C 0.667 177.275 176.600 0.013 0.000 0.991 48 E CA 1.575 57.990 56.400 0.025 0.000 0.799 48 E CB -0.647 29.079 29.700 0.043 0.000 0.748 48 E HN 0.878 nan 8.360 nan 0.000 0.449 49 D N 0.121 120.541 120.400 0.034 0.000 2.317 49 D HA 0.074 4.716 4.640 0.004 0.000 0.252 49 D C 0.182 176.491 176.300 0.015 0.000 1.174 49 D CA -0.267 53.750 54.000 0.029 0.000 0.866 49 D CB 1.071 41.901 40.800 0.049 0.000 1.127 49 D HN -0.028 nan 8.370 nan 0.000 0.467 50 K N 2.143 122.541 120.400 -0.004 0.000 2.522 50 K HA -0.001 4.321 4.320 0.004 0.000 0.194 50 K C 1.467 178.068 176.600 0.000 0.000 1.026 50 K CA 0.238 56.514 56.287 -0.019 0.000 1.119 50 K CB -0.047 32.434 32.500 -0.032 0.000 0.856 50 K HN 0.542 nan 8.250 nan 0.000 0.513 51 T N -2.889 111.677 114.554 0.020 0.000 3.015 51 T HA 0.002 4.354 4.350 0.004 0.000 0.250 51 T C 0.618 175.350 174.700 0.054 0.000 1.057 51 T CA -0.324 61.794 62.100 0.030 0.000 1.066 51 T CB 0.063 68.948 68.868 0.028 0.000 0.959 51 T HN -0.085 nan 8.240 nan 0.000 0.488 52 D N 2.552 122.998 120.400 0.075 0.000 2.451 52 D HA 0.034 4.676 4.640 0.004 0.000 0.254 52 D C 0.346 176.740 176.300 0.157 0.000 1.204 52 D CA 0.333 54.410 54.000 0.128 0.000 0.896 52 D CB 0.777 41.690 40.800 0.189 0.000 1.136 52 D HN 0.474 nan 8.370 nan 0.000 0.499 53 K N 2.615 123.098 120.400 0.139 0.000 2.440 53 K HA 0.271 4.594 4.320 0.004 0.000 0.206 53 K C 1.121 177.822 176.600 0.169 0.000 1.025 53 K CA -0.620 55.752 56.287 0.142 0.000 1.135 53 K CB 0.922 33.479 32.500 0.094 0.000 0.856 53 K HN 0.349 nan 8.250 nan 0.000 0.502 54 G N 1.261 110.179 108.800 0.196 0.000 2.647 54 G HA2 0.131 4.094 3.960 0.004 0.000 0.271 54 G HA3 0.131 4.094 3.960 0.004 0.000 0.271 54 G C -0.049 174.932 174.900 0.135 0.000 1.300 54 G CA -0.520 44.642 45.100 0.103 0.000 0.997 54 G HN 0.051 nan 8.290 nan 0.000 0.533 55 I N -0.022 120.540 120.570 -0.013 0.000 2.385 55 I HA 0.363 4.535 4.170 0.004 0.000 0.294 55 I C -0.809 175.243 176.117 -0.108 0.000 0.988 55 I CA -0.447 60.880 61.300 0.044 0.000 1.265 55 I CB 0.900 38.913 38.000 0.021 0.000 1.388 55 I HN 0.319 nan 8.210 nan 0.000 0.480 56 Y N 3.640 124.021 120.300 0.134 0.000 2.545 56 Y HA 0.408 4.960 4.550 0.003 0.000 0.348 56 Y C 0.053 176.031 175.900 0.130 0.000 1.002 56 Y CA -0.933 57.246 58.100 0.131 0.000 1.039 56 Y CB 2.092 40.683 38.460 0.219 0.000 1.271 56 Y HN 0.148 nan 8.280 nan 0.000 0.467 57 V N 2.093 122.126 119.914 0.198 0.000 2.389 57 V HA 0.076 4.198 4.120 0.004 0.000 0.264 57 V C 0.736 176.869 176.094 0.065 0.000 1.049 57 V CA 0.406 62.795 62.300 0.148 0.000 0.932 57 V CB 0.576 32.388 31.823 -0.019 0.000 1.011 57 V HN 1.052 nan 8.190 nan 0.000 0.475 58 T N 2.366 117.024 114.554 0.174 0.000 3.044 58 T HA 0.302 4.654 4.350 0.004 0.000 0.250 58 T C 0.683 175.457 174.700 0.124 0.000 1.081 58 T CA 0.039 62.248 62.100 0.181 0.000 1.040 58 T CB 0.311 69.330 68.868 0.252 0.000 0.962 58 T HN 0.520 nan 8.240 nan 0.000 0.506 59 R N -0.250 120.325 120.500 0.125 0.000 2.643 59 R HA 0.654 4.996 4.340 0.004 0.000 0.269 59 R C -2.174 174.207 176.300 0.136 0.000 1.037 59 R CA -0.717 55.446 56.100 0.106 0.000 0.894 59 R CB 2.862 33.222 30.300 0.100 0.000 1.238 59 R HN 0.050 nan 8.270 nan 0.000 0.459 60 V N 1.972 121.939 119.914 0.088 0.000 2.462 60 V HA 0.222 4.345 4.120 0.004 0.000 0.288 60 V C -0.332 175.801 176.094 0.066 0.000 1.020 60 V CA -0.827 61.528 62.300 0.092 0.000 0.857 60 V CB 1.750 33.587 31.823 0.024 0.000 1.013 60 V HN 0.821 nan 8.190 nan 0.000 0.431 61 S N 3.423 119.171 115.700 0.080 0.000 2.552 61 S HA 0.126 4.598 4.470 0.004 0.000 0.289 61 S C 0.284 174.906 174.600 0.037 0.000 1.304 61 S CA -0.119 58.112 58.200 0.052 0.000 1.063 61 S CB 0.522 63.753 63.200 0.052 0.000 0.848 61 S HN 0.675 nan 8.310 nan 0.000 0.499 62 E N 1.166 121.381 120.200 0.025 0.000 2.376 62 E HA 0.229 4.581 4.350 0.004 0.000 0.266 62 E C 1.227 177.836 176.600 0.015 0.000 1.009 62 E CA 0.766 57.176 56.400 0.016 0.000 0.902 62 E CB 0.670 30.378 29.700 0.013 0.000 0.972 62 E HN 0.987 nan 8.360 nan 0.000 0.439 63 G N 3.080 111.886 108.800 0.010 0.000 2.168 63 G HA2 -0.257 3.705 3.960 0.004 0.000 0.257 63 G HA3 -0.257 3.705 3.960 0.004 0.000 0.257 63 G C 0.625 175.532 174.900 0.013 0.000 0.997 63 G CA 0.410 45.514 45.100 0.007 0.000 0.708 63 G HN 0.721 nan 8.290 nan 0.000 0.520 64 G N -0.783 108.029 108.800 0.021 0.000 2.522 64 G HA2 0.643 4.605 3.960 0.004 0.000 0.304 64 G HA3 0.643 4.605 3.960 0.004 0.000 0.304 64 G C -0.688 174.230 174.900 0.031 0.000 1.210 64 G CA -0.491 44.629 45.100 0.033 0.000 0.960 64 G HN 0.068 nan 8.290 nan 0.000 0.497 65 P HA -0.103 nan 4.420 nan 0.000 0.214 65 P C 2.212 179.531 177.300 0.032 0.000 1.163 65 P CA 2.302 65.427 63.100 0.041 0.000 0.883 65 P CB 0.157 31.900 31.700 0.072 0.000 0.788 66 A N -0.125 122.735 122.820 0.066 0.000 1.883 66 A HA -0.274 4.048 4.320 0.004 0.000 0.217 66 A C 2.346 179.907 177.584 -0.039 0.000 1.186 66 A CA 1.856 53.896 52.037 0.004 0.000 0.624 66 A CB -1.399 17.632 19.000 0.052 0.000 0.822 66 A HN 0.172 nan 8.150 nan 0.000 0.444 67 E N -0.279 119.916 120.200 -0.008 0.000 2.077 67 E HA -0.173 4.179 4.350 0.004 0.000 0.193 67 E C 1.892 178.473 176.600 -0.031 0.000 0.989 67 E CA 1.374 57.761 56.400 -0.022 0.000 0.800 67 E CB -0.203 29.495 29.700 -0.004 0.000 0.746 67 E HN 0.696 nan 8.360 nan 0.000 0.452 68 I N 0.640 121.195 120.570 -0.025 0.000 2.493 68 I HA -0.196 3.976 4.170 0.004 0.000 0.254 68 I C 2.372 178.460 176.117 -0.049 0.000 1.160 68 I CA 0.822 62.101 61.300 -0.035 0.000 1.445 68 I CB -0.181 37.798 38.000 -0.035 0.000 1.086 68 I HN 0.094 nan 8.210 nan 0.000 0.433 69 A N 0.077 122.866 122.820 -0.052 0.000 2.119 69 A HA 0.259 4.581 4.320 0.004 0.000 0.216 69 A C 1.959 179.505 177.584 -0.064 0.000 1.152 69 A CA 1.133 53.134 52.037 -0.059 0.000 0.708 69 A CB -0.335 18.636 19.000 -0.049 0.000 0.805 69 A HN 0.536 nan 8.150 nan 0.000 0.460 70 G N -1.876 106.883 108.800 -0.069 0.000 2.255 70 G HA2 -0.141 3.821 3.960 0.004 0.000 0.196 70 G HA3 -0.141 3.821 3.960 0.004 0.000 0.196 70 G C 0.165 175.005 174.900 -0.100 0.000 0.998 70 G CA -0.036 45.021 45.100 -0.073 0.000 0.656 70 G HN 0.358 nan 8.290 nan 0.000 0.490 71 L N 1.261 122.400 121.223 -0.140 0.000 2.525 71 L HA 0.271 4.613 4.340 0.004 0.000 0.278 71 L C 0.442 177.221 176.870 -0.152 0.000 1.218 71 L CA 0.954 55.671 54.840 -0.204 0.000 0.878 71 L CB 0.662 42.512 42.059 -0.348 0.000 1.127 71 L HN 0.406 nan 8.230 nan 0.000 0.492 72 Q N 3.722 123.432 119.800 -0.151 0.000 2.375 72 Q HA 0.467 4.810 4.340 0.004 0.000 0.271 72 Q C -0.644 175.261 176.000 -0.159 0.000 1.074 72 Q CA -0.909 54.820 55.803 -0.123 0.000 0.808 72 Q CB 2.903 31.584 28.738 -0.096 0.000 1.327 72 Q HN 0.527 nan 8.270 nan 0.000 0.441 73 I N 1.010 121.482 120.570 -0.164 0.000 2.815 73 I HA -0.040 4.132 4.170 0.004 0.000 0.291 73 I C 1.298 177.124 176.117 -0.484 0.000 1.209 73 I CA 1.378 62.512 61.300 -0.276 0.000 1.431 73 I CB 0.085 37.951 38.000 -0.224 0.000 1.351 73 I HN 1.068 nan 8.210 nan 0.000 0.585 74 G N 3.657 111.955 108.800 -0.835 0.000 2.195 74 G HA2 -0.219 3.743 3.960 0.004 0.000 0.246 74 G HA3 -0.219 3.743 3.960 0.004 0.000 0.246 74 G C -0.004 174.831 174.900 -0.108 0.000 0.984 74 G CA -0.315 44.225 45.100 -0.934 0.000 0.633 74 G HN 0.624 nan 8.290 nan 0.000 0.525 75 D N 0.772 121.103 120.400 -0.114 0.000 2.414 75 D HA 0.398 5.040 4.640 0.004 0.000 0.242 75 D C 0.515 176.769 176.300 -0.076 0.000 1.129 75 D CA 0.396 54.358 54.000 -0.063 0.000 0.885 75 D CB 1.033 41.757 40.800 -0.127 0.000 1.198 75 D HN 0.420 nan 8.370 nan 0.000 0.437 76 K N 2.728 123.012 120.400 -0.192 0.000 2.240 76 K HA 0.315 4.638 4.320 0.004 0.000 0.271 76 K C -0.364 176.071 176.600 -0.274 0.000 1.018 76 K CA -0.592 55.393 56.287 -0.504 0.000 0.874 76 K CB 0.536 32.638 32.500 -0.664 0.000 1.098 76 K HN 0.387 nan 8.250 nan 0.000 0.458 77 I N 6.944 127.379 120.570 -0.224 0.000 2.389 77 I HA -0.048 4.124 4.170 0.004 0.000 0.295 77 I C 1.267 177.329 176.117 -0.092 0.000 1.117 77 I CA -0.527 60.704 61.300 -0.114 0.000 1.317 77 I CB 0.721 38.696 38.000 -0.041 0.000 1.431 77 I HN 0.663 nan 8.210 nan 0.000 0.521 78 M N 4.533 124.091 119.600 -0.071 0.000 2.098 78 M HA -0.033 4.449 4.480 0.004 0.000 0.262 78 M C 0.751 177.048 176.300 -0.004 0.000 1.072 78 M CA 1.504 56.779 55.300 -0.042 0.000 1.133 78 M CB -0.873 31.706 32.600 -0.034 0.000 1.344 78 M HN 0.653 nan 8.290 nan 0.000 0.414 79 Q N -0.765 119.040 119.800 0.009 0.000 2.482 79 Q HA 0.675 5.017 4.340 0.004 0.000 0.286 79 Q C -1.694 174.343 176.000 0.062 0.000 1.007 79 Q CA -0.824 55.008 55.803 0.049 0.000 0.801 79 Q CB 2.495 31.261 28.738 0.048 0.000 1.455 79 Q HN -0.025 nan 8.270 nan 0.000 0.398 80 V N 2.533 122.514 119.914 0.112 0.000 2.443 80 V HA 0.320 4.442 4.120 0.004 0.000 0.293 80 V C -0.618 175.586 176.094 0.183 0.000 1.021 80 V CA -0.892 61.475 62.300 0.111 0.000 0.848 80 V CB 1.237 33.109 31.823 0.082 0.000 0.998 80 V HN 0.939 nan 8.190 nan 0.000 0.424 81 N N 4.317 123.100 118.700 0.139 0.000 2.714 81 N HA -0.229 4.513 4.740 0.004 0.000 0.252 81 N C 1.216 176.857 175.510 0.218 0.000 1.014 81 N CA 1.764 54.913 53.050 0.165 0.000 0.735 81 N CB -0.984 37.611 38.487 0.181 0.000 0.924 81 N HN 1.487 nan 8.380 nan 0.000 0.540 82 G N -2.408 106.462 108.800 0.117 0.000 2.417 82 G HA2 -0.348 3.615 3.960 0.004 0.000 0.233 82 G HA3 -0.348 3.615 3.960 0.004 0.000 0.233 82 G C 0.095 174.988 174.900 -0.012 0.000 1.103 82 G CA 0.224 45.330 45.100 0.010 0.000 0.647 82 G HN 0.323 nan 8.290 nan 0.000 0.512 83 W N 2.977 124.273 121.300 -0.007 0.000 2.181 83 W HA 0.513 5.174 4.660 0.002 0.000 0.335 83 W C 0.687 177.201 176.519 -0.008 0.000 1.310 83 W CA 0.001 57.342 57.345 -0.007 0.000 1.226 83 W CB 0.407 29.864 29.460 -0.006 0.000 1.155 83 W HN 0.235 nan 8.180 nan 0.000 0.565 84 D N 3.423 123.943 120.400 0.199 0.000 2.345 84 D HA 0.029 4.671 4.640 0.004 0.000 0.247 84 D C 0.271 176.646 176.300 0.125 0.000 1.108 84 D CA 0.117 54.187 54.000 0.117 0.000 0.894 84 D CB 1.027 41.868 40.800 0.068 0.000 1.203 84 D HN 0.277 nan 8.370 nan 0.000 0.430 85 M N 2.640 122.283 119.600 0.072 0.000 2.347 85 M HA -0.004 4.478 4.480 0.004 0.000 0.324 85 M C 1.567 177.882 176.300 0.025 0.000 1.028 85 M CA 0.067 55.396 55.300 0.048 0.000 0.988 85 M CB -0.016 32.602 32.600 0.030 0.000 1.528 85 M HN 0.519 nan 8.290 nan 0.000 0.550 86 T N -2.021 112.549 114.554 0.025 0.000 2.978 86 T HA 0.076 4.428 4.350 0.004 0.000 0.262 86 T C 1.288 176.009 174.700 0.036 0.000 1.063 86 T CA 0.636 62.747 62.100 0.018 0.000 1.140 86 T CB 0.167 69.043 68.868 0.013 0.000 0.886 86 T HN 0.149 nan 8.240 nan 0.000 0.470 87 M N 2.877 122.503 119.600 0.043 0.000 2.771 87 M HA 0.407 4.890 4.480 0.004 0.000 0.341 87 M C -0.085 176.247 176.300 0.054 0.000 1.226 87 M CA -0.620 54.709 55.300 0.047 0.000 0.955 87 M CB 0.243 32.869 32.600 0.043 0.000 1.318 87 M HN 0.292 nan 8.290 nan 0.000 0.514 88 V N -1.816 118.131 119.914 0.055 0.000 3.093 88 V HA 0.852 4.974 4.120 0.004 0.000 0.320 88 V C 0.513 176.640 176.094 0.055 0.000 1.093 88 V CA -0.720 61.612 62.300 0.052 0.000 1.016 88 V CB 1.203 33.053 31.823 0.045 0.000 1.096 88 V HN 0.454 nan 8.190 nan 0.000 0.452 89 T N -1.882 112.703 114.554 0.052 0.000 2.847 89 T HA 0.309 4.662 4.350 0.004 0.000 0.279 89 T C 0.931 175.681 174.700 0.083 0.000 0.984 89 T CA 0.791 62.935 62.100 0.073 0.000 0.988 89 T CB 0.724 69.630 68.868 0.063 0.000 1.040 89 T HN 0.920 nan 8.240 nan 0.000 0.528 90 H N 0.327 119.411 119.070 0.023 0.000 2.290 90 H HA -0.086 4.471 4.556 0.003 0.000 0.298 90 H C 1.636 176.965 175.328 0.001 0.000 1.087 90 H CA 2.595 58.655 56.048 0.019 0.000 1.291 90 H CB -0.394 29.380 29.762 0.020 0.000 1.369 90 H HN 0.737 nan 8.280 nan 0.000 0.492 91 D N -0.150 120.300 120.400 0.083 0.000 2.182 91 D HA -0.145 4.497 4.640 0.004 0.000 0.201 91 D C 2.211 178.476 176.300 -0.058 0.000 0.986 91 D CA 1.065 55.067 54.000 0.004 0.000 0.847 91 D CB -0.182 40.636 40.800 0.030 0.000 0.942 91 D HN 0.582 nan 8.370 nan 0.000 0.467 92 Q N 0.017 119.791 119.800 -0.043 0.000 2.020 92 Q HA -0.086 4.256 4.340 0.004 0.000 0.202 92 Q C 2.264 178.201 176.000 -0.105 0.000 0.982 92 Q CA 1.442 57.206 55.803 -0.066 0.000 0.838 92 Q CB -0.175 28.548 28.738 -0.025 0.000 0.899 92 Q HN 0.242 nan 8.270 nan 0.000 0.423 93 A N 1.297 124.056 122.820 -0.101 0.000 1.940 93 A HA -0.202 4.120 4.320 0.004 0.000 0.219 93 A C 2.090 179.580 177.584 -0.157 0.000 1.176 93 A CA 1.199 53.168 52.037 -0.114 0.000 0.631 93 A CB -0.475 18.459 19.000 -0.110 0.000 0.814 93 A HN 0.126 nan 8.150 nan 0.000 0.446 94 R N 0.167 120.546 120.500 -0.203 0.000 2.092 94 R HA -0.082 4.260 4.340 0.004 0.000 0.231 94 R C 1.817 178.026 176.300 -0.152 0.000 1.119 94 R CA 1.814 57.796 56.100 -0.197 0.000 0.970 94 R CB -0.292 29.895 30.300 -0.187 0.000 0.864 94 R HN 0.593 nan 8.270 nan 0.000 0.440 95 K N -0.254 120.059 120.400 -0.145 0.000 2.167 95 K HA -0.025 4.298 4.320 0.004 0.000 0.203 95 K C 2.041 178.524 176.600 -0.196 0.000 1.052 95 K CA 0.909 57.104 56.287 -0.152 0.000 0.956 95 K CB 0.028 32.439 32.500 -0.148 0.000 0.735 95 K HN 0.135 nan 8.250 nan 0.000 0.451 96 R N 0.430 120.797 120.500 -0.222 0.000 2.307 96 R HA 0.045 4.387 4.340 0.004 0.000 0.199 96 R C 1.502 177.704 176.300 -0.162 0.000 1.000 96 R CA 0.547 56.482 56.100 -0.276 0.000 1.023 96 R CB 0.058 30.184 30.300 -0.290 0.000 0.908 96 R HN 0.158 nan 8.270 nan 0.000 0.473 97 L N -0.523 120.630 121.223 -0.117 0.000 2.638 97 L HA 0.089 4.431 4.340 0.004 0.000 0.232 97 L C 1.157 177.982 176.870 -0.075 0.000 1.099 97 L CA 0.440 55.243 54.840 -0.062 0.000 0.883 97 L CB 0.701 42.729 42.059 -0.052 0.000 1.136 97 L HN 0.096 nan 8.230 nan 0.000 0.492 98 T N -4.189 110.303 114.554 -0.102 0.000 3.228 98 T HA 0.192 4.544 4.350 0.004 0.000 0.278 98 T C 0.460 175.111 174.700 -0.082 0.000 1.014 98 T CA -0.464 61.584 62.100 -0.088 0.000 0.904 98 T CB -0.163 68.648 68.868 -0.095 0.000 1.110 98 T HN -0.058 nan 8.240 nan 0.000 0.541 99 K N 2.084 122.429 120.400 -0.092 0.000 2.351 99 K HA 0.209 4.531 4.320 0.004 0.000 0.287 99 K C 1.432 178.000 176.600 -0.054 0.000 1.068 99 K CA -0.356 55.879 56.287 -0.086 0.000 0.998 99 K CB 0.623 33.058 32.500 -0.107 0.000 0.968 99 K HN 0.215 nan 8.250 nan 0.000 0.464 100 R N 1.792 122.265 120.500 -0.045 0.000 2.200 100 R HA -0.149 4.193 4.340 0.004 0.000 0.234 100 R C 1.492 177.778 176.300 -0.023 0.000 1.127 100 R CA 1.912 57.993 56.100 -0.031 0.000 0.989 100 R CB 0.073 30.356 30.300 -0.028 0.000 0.869 100 R HN 0.639 nan 8.270 nan 0.000 0.459 101 S N -0.618 115.068 115.700 -0.023 0.000 2.603 101 S HA 0.012 4.484 4.470 0.004 0.000 0.220 101 S C -0.119 174.474 174.600 -0.012 0.000 0.967 101 S CA -0.014 58.177 58.200 -0.014 0.000 0.920 101 S CB 0.135 63.330 63.200 -0.008 0.000 0.773 101 S HN 0.306 nan 8.310 nan 0.000 0.529 102 E N 1.172 121.362 120.200 -0.017 0.000 2.145 102 E HA 0.234 4.586 4.350 0.004 0.000 0.262 102 E C -0.024 176.564 176.600 -0.021 0.000 0.883 102 E CA -0.366 56.025 56.400 -0.016 0.000 0.748 102 E CB 1.391 31.085 29.700 -0.009 0.000 1.140 102 E HN 0.321 nan 8.360 nan 0.000 0.417 103 E N 2.547 122.727 120.200 -0.032 0.000 2.427 103 E HA -0.006 4.346 4.350 0.004 0.000 0.196 103 E C -0.197 176.372 176.600 -0.051 0.000 1.028 103 E CA 0.478 56.857 56.400 -0.036 0.000 0.864 103 E CB 0.595 30.266 29.700 -0.049 0.000 0.813 103 E HN 0.211 nan 8.360 nan 0.000 0.514 104 V N 0.845 120.719 119.914 -0.066 0.000 2.925 104 V HA 0.278 4.401 4.120 0.004 0.000 0.311 104 V C -0.620 175.470 176.094 -0.007 0.000 1.104 104 V CA -0.925 61.334 62.300 -0.068 0.000 0.954 104 V CB 2.198 33.899 31.823 -0.204 0.000 1.022 104 V HN 0.057 nan 8.190 nan 0.000 0.427 105 V N 1.841 121.775 119.914 0.034 0.000 2.487 105 V HA 0.677 4.799 4.120 0.004 0.000 0.298 105 V C -0.479 175.644 176.094 0.049 0.000 1.028 105 V CA -0.894 61.436 62.300 0.049 0.000 0.860 105 V CB 1.619 33.489 31.823 0.079 0.000 0.991 105 V HN 0.816 nan 8.190 nan 0.000 0.427 106 R N 3.980 124.506 120.500 0.044 0.000 2.239 106 R HA 0.606 4.949 4.340 0.004 0.000 0.332 106 R C -1.378 174.940 176.300 0.030 0.000 0.988 106 R CA -0.700 55.421 56.100 0.035 0.000 0.859 106 R CB 1.411 31.730 30.300 0.031 0.000 1.148 106 R HN 0.564 nan 8.270 nan 0.000 0.482 107 L N 3.631 124.859 121.223 0.009 0.000 2.334 107 L HA 0.423 4.765 4.340 0.004 0.000 0.277 107 L C -0.209 176.649 176.870 -0.021 0.000 1.075 107 L CA -0.343 54.491 54.840 -0.010 0.000 0.804 107 L CB 1.223 43.249 42.059 -0.055 0.000 1.174 107 L HN 0.481 nan 8.230 nan 0.000 0.438 108 L N 4.559 125.771 121.223 -0.019 0.000 2.319 108 L HA 0.736 5.078 4.340 0.004 0.000 0.281 108 L C -0.608 176.235 176.870 -0.044 0.000 1.005 108 L CA -0.540 54.285 54.840 -0.025 0.000 0.828 108 L CB 1.438 43.490 42.059 -0.011 0.000 1.227 108 L HN 0.537 nan 8.230 nan 0.000 0.415 109 V N 0.846 120.727 119.914 -0.056 0.000 3.141 109 V HA 0.853 4.975 4.120 0.004 0.000 0.312 109 V C -0.470 175.589 176.094 -0.059 0.000 1.157 109 V CA -0.398 61.857 62.300 -0.075 0.000 1.041 109 V CB 2.141 33.904 31.823 -0.101 0.000 1.071 109 V HN 0.737 nan 8.190 nan 0.000 0.441 110 T N 0.047 114.563 114.554 -0.064 0.000 2.893 110 T HA 0.871 5.223 4.350 0.004 0.000 0.293 110 T C -0.733 173.956 174.700 -0.019 0.000 1.027 110 T CA -0.875 61.205 62.100 -0.034 0.000 0.988 110 T CB 1.913 70.766 68.868 -0.024 0.000 1.043 110 T HN 1.409 nan 8.240 nan 0.000 0.461 111 R N 1.363 121.864 120.500 0.001 0.000 2.584 111 R HA 0.478 4.821 4.340 0.004 0.000 0.276 111 R C -1.007 175.314 176.300 0.035 0.000 1.046 111 R CA -1.022 55.090 56.100 0.021 0.000 0.906 111 R CB 1.497 31.791 30.300 -0.009 0.000 1.215 111 R HN 0.634 nan 8.270 nan 0.000 0.449 112 Q N 1.736 121.573 119.800 0.061 0.000 2.330 112 Q HA 0.134 4.476 4.340 0.004 0.000 0.279 112 Q C -0.004 176.017 176.000 0.034 0.000 1.024 112 Q CA 0.490 56.325 55.803 0.054 0.000 0.900 112 Q CB 1.138 29.919 28.738 0.072 0.000 1.221 112 Q HN 0.842 nan 8.270 nan 0.000 0.396 113 S N 2.149 117.864 115.700 0.025 0.000 2.894 113 S HA 0.529 5.001 4.470 0.004 0.000 0.298 113 S C -0.046 174.562 174.600 0.014 0.000 1.054 113 S CA -0.945 57.264 58.200 0.015 0.000 0.903 113 S CB 0.133 63.338 63.200 0.008 0.000 1.356 113 S HN 0.508 nan 8.310 nan 0.000 0.626 114 L N 2.363 123.591 121.223 0.009 0.000 2.543 114 L HA 0.255 4.597 4.340 0.004 0.000 0.285 114 L C 0.394 177.270 176.870 0.009 0.000 1.236 114 L CA 0.597 55.441 54.840 0.008 0.000 0.871 114 L CB -0.452 41.610 42.059 0.004 0.000 1.121 114 L HN 0.834 nan 8.230 nan 0.000 0.501 115 Q N 1.584 121.390 119.800 0.009 0.000 2.944 115 Q HA 0.127 4.469 4.340 0.004 0.000 0.247 115 Q C -1.701 174.305 176.000 0.009 0.000 0.985 115 Q CA -0.917 54.892 55.803 0.009 0.000 0.872 115 Q CB 0.744 29.489 28.738 0.011 0.000 2.052 115 Q HN 0.583 nan 8.270 nan 0.000 0.515 116 K N 0.000 120.405 120.400 0.008 0.000 2.780 116 K HA 0.000 4.322 4.320 0.004 0.000 0.191 116 K CA 0.000 56.292 56.287 0.008 0.000 0.838 116 K CB 0.000 32.504 32.500 0.006 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543