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 1xmo_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.204 176.300 -0.159 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 R N 0.193 120.494 120.500 -0.332 0.000 2.739 2 R HA 0.598 4.938 4.340 -0.000 0.000 0.271 2 R C -1.332 174.576 176.300 -0.653 0.000 1.010 2 R CA -1.141 54.697 56.100 -0.436 0.000 0.897 2 R CB 2.597 32.638 30.300 -0.433 0.000 1.236 2 R HN 0.595 nan 8.270 nan 0.000 0.466 3 R N 1.915 122.179 120.500 -0.395 0.000 2.242 3 R HA 0.228 4.568 4.340 -0.000 0.000 0.334 3 R C -1.027 175.167 176.300 -0.177 0.000 1.071 3 R CA 0.032 55.975 56.100 -0.261 0.000 0.922 3 R CB 0.316 30.562 30.300 -0.089 0.000 1.023 3 R HN 0.365 nan 8.270 nan 0.000 0.458 4 Y N 1.007 121.284 120.300 -0.039 0.000 2.364 4 Y HA 0.246 4.796 4.550 -0.000 0.000 0.340 4 Y C 0.346 176.179 175.900 -0.113 0.000 0.975 4 Y CA -1.379 56.688 58.100 -0.054 0.000 1.089 4 Y CB 1.420 39.844 38.460 -0.059 0.000 1.192 4 Y HN 0.410 nan 8.280 nan 0.000 0.454 5 E N 2.050 122.289 120.200 0.064 0.000 2.227 5 E HA 0.500 4.850 4.350 -0.000 0.000 0.282 5 E C -1.127 175.381 176.600 -0.154 0.000 1.015 5 E CA -0.608 55.708 56.400 -0.140 0.000 0.823 5 E CB 1.660 31.398 29.700 0.063 0.000 1.081 5 E HN 0.283 nan 8.360 nan 0.000 0.396 6 V N 4.543 124.272 119.914 -0.309 0.000 2.417 6 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 6 V C -0.265 175.761 176.094 -0.113 0.000 1.024 6 V CA -0.861 61.322 62.300 -0.194 0.000 0.861 6 V CB 1.528 33.202 31.823 -0.248 0.000 0.985 6 V HN 0.647 nan 8.190 nan 0.000 0.436 7 N N 5.459 124.152 118.700 -0.011 0.000 2.361 7 N HA 0.685 5.425 4.740 -0.000 0.000 0.302 7 N C -1.150 174.340 175.510 -0.033 0.000 1.074 7 N CA -0.434 52.672 53.050 0.093 0.000 0.850 7 N CB 2.929 41.498 38.487 0.136 0.000 1.228 7 N HN 0.464 nan 8.380 nan 0.000 0.491 8 I N 1.419 121.964 120.570 -0.041 0.000 2.571 8 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 8 I C -0.988 174.994 176.117 -0.226 0.000 1.115 8 I CA -0.843 60.385 61.300 -0.121 0.000 1.045 8 I CB 2.513 40.469 38.000 -0.073 0.000 1.238 8 I HN 0.045 nan 8.210 nan 0.000 0.424 9 V N 6.773 126.492 119.914 -0.325 0.000 2.376 9 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 9 V C -0.399 175.604 176.094 -0.152 0.000 1.015 9 V CA -0.534 61.510 62.300 -0.426 0.000 0.834 9 V CB 1.443 32.792 31.823 -0.790 0.000 1.001 9 V HN 0.433 nan 8.190 nan 0.000 0.428 10 L N 1.923 123.142 121.223 -0.007 0.000 2.303 10 L HA 0.658 4.998 4.340 -0.000 0.000 0.266 10 L C 0.363 177.280 176.870 0.079 0.000 1.011 10 L CA -1.091 53.771 54.840 0.035 0.000 0.818 10 L CB 0.549 42.642 42.059 0.056 0.000 1.326 10 L HN 0.381 nan 8.230 nan 0.000 0.435 11 N N 2.836 121.561 118.700 0.041 0.000 2.236 11 N HA -0.037 4.703 4.740 -0.000 0.000 0.274 11 N C -1.825 173.717 175.510 0.054 0.000 1.339 11 N CA -0.509 52.565 53.050 0.040 0.000 0.845 11 N CB 0.611 39.106 38.487 0.013 0.000 1.091 11 N HN 0.550 nan 8.380 nan 0.000 0.489 12 P HA 0.083 nan 4.420 nan 0.000 0.258 12 P C -0.763 176.553 177.300 0.027 0.000 1.559 12 P CA 0.167 63.330 63.100 0.104 0.000 0.855 12 P CB -0.101 31.698 31.700 0.164 0.000 1.594 13 N N 0.495 119.191 118.700 -0.007 0.000 2.610 13 N HA 0.243 4.982 4.740 -0.000 0.000 0.307 13 N C -0.242 175.243 175.510 -0.041 0.000 1.813 13 N CA -0.103 52.936 53.050 -0.018 0.000 0.901 13 N CB 0.871 39.356 38.487 -0.003 0.000 1.354 13 N HN 0.227 nan 8.380 nan 0.000 0.491 14 L N 0.245 121.420 121.223 -0.081 0.000 2.330 14 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 14 L C 0.140 176.956 176.870 -0.090 0.000 1.013 14 L CA -1.122 53.666 54.840 -0.087 0.000 0.816 14 L CB 1.397 43.386 42.059 -0.117 0.000 1.287 14 L HN 0.101 nan 8.230 nan 0.000 0.435 15 D N -0.580 119.782 120.400 -0.064 0.000 2.432 15 D HA 0.148 4.788 4.640 -0.000 0.000 0.258 15 D C 0.635 176.900 176.300 -0.060 0.000 1.146 15 D CA -0.694 53.274 54.000 -0.053 0.000 1.015 15 D CB 0.738 41.518 40.800 -0.033 0.000 1.107 15 D HN 0.446 nan 8.370 nan 0.000 0.529 16 Q N 0.465 120.237 119.800 -0.046 0.000 2.156 16 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 16 Q C 1.535 177.515 176.000 -0.033 0.000 0.995 16 Q CA 2.356 58.135 55.803 -0.039 0.000 0.877 16 Q CB -0.546 28.179 28.738 -0.021 0.000 0.920 16 Q HN 0.532 nan 8.270 nan 0.000 0.416 17 S N 0.031 115.715 115.700 -0.026 0.000 2.343 17 S HA -0.200 4.270 4.470 -0.000 0.000 0.212 17 S C 1.802 176.387 174.600 -0.024 0.000 1.033 17 S CA 1.236 59.424 58.200 -0.020 0.000 1.004 17 S CB -0.550 62.641 63.200 -0.015 0.000 0.977 17 S HN 0.503 nan 8.310 nan 0.000 0.427 18 Q N 0.627 120.409 119.800 -0.029 0.000 2.182 18 Q HA -0.239 4.101 4.340 -0.000 0.000 0.213 18 Q C 2.217 178.194 176.000 -0.039 0.000 1.000 18 Q CA 1.778 57.562 55.803 -0.031 0.000 0.889 18 Q CB -0.497 28.219 28.738 -0.036 0.000 0.932 18 Q HN 0.500 nan 8.270 nan 0.000 0.415 19 L N -0.086 121.100 121.223 -0.061 0.000 1.993 19 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 19 L C 2.248 179.100 176.870 -0.030 0.000 1.074 19 L CA 1.477 56.272 54.840 -0.075 0.000 0.746 19 L CB -0.509 41.458 42.059 -0.152 0.000 0.896 19 L HN 0.191 nan 8.230 nan 0.000 0.435 20 A N -0.260 122.548 122.820 -0.021 0.000 2.148 20 A HA -0.252 4.068 4.320 -0.000 0.000 0.222 20 A C 2.099 179.689 177.584 0.010 0.000 1.161 20 A CA 1.989 54.029 52.037 0.005 0.000 0.662 20 A CB -0.948 18.054 19.000 0.005 0.000 0.799 20 A HN 0.596 nan 8.150 nan 0.000 0.466 21 L N -0.495 120.728 121.223 0.000 0.000 2.007 21 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 21 L C 2.143 179.017 176.870 0.007 0.000 1.073 21 L CA 2.365 57.207 54.840 0.002 0.000 0.744 21 L CB -0.714 41.342 42.059 -0.005 0.000 0.898 21 L HN 0.288 nan 8.230 nan 0.000 0.435 22 E N 0.848 121.051 120.200 0.004 0.000 2.049 22 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 22 E C 2.089 178.703 176.600 0.023 0.000 1.007 22 E CA 1.880 58.285 56.400 0.008 0.000 0.809 22 E CB -0.458 29.247 29.700 0.009 0.000 0.749 22 E HN 0.600 nan 8.360 nan 0.000 0.450 23 K N 0.827 121.255 120.400 0.046 0.000 2.442 23 K HA -0.185 4.135 4.320 -0.000 0.000 0.199 23 K C 1.958 178.594 176.600 0.061 0.000 1.044 23 K CA 1.248 57.582 56.287 0.078 0.000 0.941 23 K CB -0.072 32.492 32.500 0.107 0.000 0.759 23 K HN 0.130 nan 8.250 nan 0.000 0.472 24 E N 1.611 121.833 120.200 0.037 0.000 2.107 24 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 24 E C 1.632 178.246 176.600 0.024 0.000 0.982 24 E CA 1.166 57.585 56.400 0.031 0.000 0.809 24 E CB -0.238 29.475 29.700 0.021 0.000 0.756 24 E HN 0.333 nan 8.360 nan 0.000 0.459 25 I N 0.375 120.952 120.570 0.012 0.000 2.400 25 I HA -0.057 4.113 4.170 -0.000 0.000 0.248 25 I C 2.403 178.507 176.117 -0.023 0.000 1.109 25 I CA 0.572 61.870 61.300 -0.003 0.000 1.425 25 I CB -0.233 37.759 38.000 -0.012 0.000 1.094 25 I HN 0.089 nan 8.210 nan 0.000 0.425 26 I N 0.760 121.313 120.570 -0.027 0.000 2.502 26 I HA -0.295 3.875 4.170 -0.000 0.000 0.258 26 I C 2.476 178.558 176.117 -0.058 0.000 1.172 26 I CA 1.288 62.541 61.300 -0.077 0.000 1.430 26 I CB -0.186 37.786 38.000 -0.047 0.000 1.086 26 I HN 0.421 nan 8.210 nan 0.000 0.440 27 Q N -0.512 119.298 119.800 0.017 0.000 2.287 27 Q HA -0.047 4.293 4.340 -0.000 0.000 0.201 27 Q C 2.151 178.172 176.000 0.035 0.000 0.946 27 Q CA 0.570 56.404 55.803 0.051 0.000 0.868 27 Q CB -0.214 28.573 28.738 0.082 0.000 0.967 27 Q HN 0.289 nan 8.270 nan 0.000 0.516 28 R N 1.649 122.167 120.500 0.029 0.000 2.092 28 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 28 R C 2.147 178.476 176.300 0.049 0.000 1.140 28 R CA 2.071 58.193 56.100 0.036 0.000 0.910 28 R CB -1.045 29.274 30.300 0.030 0.000 0.822 28 R HN 0.192 nan 8.270 nan 0.000 0.433 29 A N 0.917 123.756 122.820 0.032 0.000 1.958 29 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 29 A C 2.378 179.990 177.584 0.046 0.000 1.178 29 A CA 1.904 53.970 52.037 0.048 0.000 0.642 29 A CB -0.973 18.002 19.000 -0.041 0.000 0.816 29 A HN 0.464 nan 8.150 nan 0.000 0.453 30 L N -0.850 120.357 121.223 -0.027 0.000 1.970 30 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 30 L C 2.714 179.629 176.870 0.074 0.000 1.071 30 L CA 2.338 57.155 54.840 -0.039 0.000 0.751 30 L CB -0.371 41.647 42.059 -0.069 0.000 0.889 30 L HN 0.636 nan 8.230 nan 0.000 0.432 31 E N -0.006 120.240 120.200 0.078 0.000 2.153 31 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 31 E C 1.604 178.273 176.600 0.115 0.000 0.988 31 E CA 1.306 57.757 56.400 0.085 0.000 0.811 31 E CB -0.115 29.621 29.700 0.060 0.000 0.746 31 E HN 0.646 nan 8.360 nan 0.000 0.466 32 N N -0.773 118.027 118.700 0.166 0.000 2.585 32 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 32 N C 0.068 175.633 175.510 0.092 0.000 1.102 32 N CA 0.398 53.535 53.050 0.144 0.000 0.920 32 N CB 0.064 38.666 38.487 0.192 0.000 0.963 32 N HN 0.216 nan 8.380 nan 0.000 0.447 33 Y N -0.484 119.812 120.300 -0.006 0.000 2.706 33 Y HA 0.303 4.853 4.550 0.000 0.000 0.255 33 Y C 1.065 176.967 175.900 0.005 0.000 1.163 33 Y CA -0.715 57.383 58.100 -0.002 0.000 1.174 33 Y CB 0.633 39.090 38.460 -0.006 0.000 1.200 33 Y HN -0.033 nan 8.280 nan 0.000 0.544 34 G N 0.451 109.315 108.800 0.107 0.000 2.248 34 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.263 34 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.263 34 G C 1.159 176.102 174.900 0.071 0.000 1.082 34 G CA 0.310 45.449 45.100 0.066 0.000 0.863 34 G HN 0.646 nan 8.290 nan 0.000 0.495 35 A N 0.288 123.155 122.820 0.078 0.000 2.106 35 A HA 0.241 4.561 4.320 -0.000 0.000 0.207 35 A C 1.811 179.417 177.584 0.038 0.000 1.226 35 A CA 2.781 54.853 52.037 0.057 0.000 0.783 35 A CB -0.420 18.613 19.000 0.056 0.000 0.826 35 A HN 2.030 nan 8.150 nan 0.000 0.507 36 R N -2.472 118.049 120.500 0.035 0.000 3.022 36 R HA -0.111 4.229 4.340 -0.000 0.000 0.268 36 R C -0.928 175.386 176.300 0.022 0.000 0.964 36 R CA 0.264 56.377 56.100 0.022 0.000 0.653 36 R CB -1.925 28.378 30.300 0.005 0.000 1.382 36 R HN 0.438 nan 8.270 nan 0.000 0.428 37 V N 3.522 123.462 119.914 0.043 0.000 2.220 37 V HA -0.050 4.070 4.120 -0.000 0.000 0.236 37 V C 1.741 177.846 176.094 0.019 0.000 1.314 37 V CA 0.880 63.212 62.300 0.055 0.000 1.349 37 V CB 0.540 32.422 31.823 0.098 0.000 1.428 37 V HN 0.533 nan 8.190 nan 0.000 0.495 38 E N 2.939 123.139 120.200 0.001 0.000 2.301 38 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 38 E C 0.870 177.478 176.600 0.013 0.000 1.017 38 E CA 1.275 57.676 56.400 0.001 0.000 0.831 38 E CB 0.077 29.772 29.700 -0.007 0.000 0.742 38 E HN 0.927 nan 8.360 nan 0.000 0.491 39 K N -2.978 117.420 120.400 -0.004 0.000 3.727 39 K HA 0.446 4.766 4.320 -0.000 0.000 0.423 39 K C -1.573 174.996 176.600 -0.051 0.000 1.036 39 K CA -0.790 55.506 56.287 0.016 0.000 0.806 39 K CB 1.230 33.794 32.500 0.107 0.000 1.515 39 K HN -0.087 nan 8.250 nan 0.000 0.545 40 V N -0.256 119.670 119.914 0.020 0.000 3.177 40 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 40 V C -2.091 174.083 176.094 0.133 0.000 1.465 40 V CA -0.257 62.002 62.300 -0.069 0.000 1.020 40 V CB 2.303 33.879 31.823 -0.412 0.000 1.152 40 V HN 0.862 nan 8.190 nan 0.000 0.448 41 E N 3.431 123.770 120.200 0.232 0.000 2.874 41 E HA 0.199 4.549 4.350 -0.000 0.000 0.320 41 E C -0.977 175.675 176.600 0.086 0.000 1.141 41 E CA -0.192 56.282 56.400 0.123 0.000 0.774 41 E CB 1.468 31.184 29.700 0.027 0.000 1.542 41 E HN 0.742 nan 8.360 nan 0.000 0.380 42 E N 4.190 124.412 120.200 0.037 0.000 2.161 42 E HA -0.021 4.329 4.350 -0.000 0.000 0.263 42 E C 0.676 177.261 176.600 -0.024 0.000 1.185 42 E CA -0.070 56.350 56.400 0.033 0.000 0.938 42 E CB 0.417 30.154 29.700 0.061 0.000 1.023 42 E HN 0.434 nan 8.360 nan 0.000 0.433 43 L N 4.093 125.279 121.223 -0.061 0.000 2.418 43 L HA 0.094 4.434 4.340 -0.000 0.000 0.218 43 L C 1.396 178.132 176.870 -0.223 0.000 1.125 43 L CA 1.643 56.411 54.840 -0.121 0.000 0.835 43 L CB -1.568 40.420 42.059 -0.118 0.000 0.953 43 L HN 0.950 nan 8.230 nan 0.000 0.454 44 G N 0.289 108.799 108.800 -0.483 0.000 2.531 44 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.274 44 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.274 44 G C 0.119 174.602 174.900 -0.695 0.000 1.159 44 G CA -0.106 44.407 45.100 -0.977 0.000 0.969 44 G HN 0.156 nan 8.290 nan 0.000 0.554 45 L N 1.467 122.610 121.223 -0.133 0.000 2.456 45 L HA 0.496 4.836 4.340 -0.000 0.000 0.272 45 L C 0.874 177.690 176.870 -0.090 0.000 1.189 45 L CA -0.051 54.813 54.840 0.040 0.000 0.846 45 L CB 0.421 42.554 42.059 0.124 0.000 1.111 45 L HN 0.520 nan 8.230 nan 0.000 0.475 46 R N 2.757 123.206 120.500 -0.085 0.000 2.651 46 R HA 0.375 4.715 4.340 -0.000 0.000 0.278 46 R C -1.162 175.064 176.300 -0.123 0.000 1.010 46 R CA -1.028 54.935 56.100 -0.228 0.000 0.896 46 R CB 2.210 32.123 30.300 -0.645 0.000 1.211 46 R HN 0.465 nan 8.270 nan 0.000 0.456 47 R N 3.243 123.667 120.500 -0.127 0.000 2.296 47 R HA 0.310 4.650 4.340 -0.000 0.000 0.327 47 R C 0.239 176.484 176.300 -0.091 0.000 1.137 47 R CA -0.412 55.643 56.100 -0.075 0.000 1.020 47 R CB -0.285 29.980 30.300 -0.058 0.000 1.110 47 R HN 0.453 nan 8.270 nan 0.000 0.499 48 L N 1.882 123.058 121.223 -0.079 0.000 2.455 48 L HA 0.075 4.415 4.340 -0.000 0.000 0.272 48 L C 1.637 178.457 176.870 -0.083 0.000 1.174 48 L CA -0.177 54.594 54.840 -0.115 0.000 0.869 48 L CB 0.663 42.618 42.059 -0.173 0.000 1.130 48 L HN 0.609 nan 8.230 nan 0.000 0.474 49 A N 4.362 127.155 122.820 -0.044 0.000 2.186 49 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 49 A C 0.389 178.084 177.584 0.185 0.000 1.159 49 A CA 1.278 53.362 52.037 0.079 0.000 0.680 49 A CB -0.596 18.495 19.000 0.151 0.000 0.787 49 A HN 0.760 nan 8.150 nan 0.000 0.467 50 Y N -3.989 116.333 120.300 0.036 0.000 2.521 50 Y HA 0.595 5.145 4.550 -0.000 0.000 0.328 50 Y C -3.239 172.686 175.900 0.043 0.000 1.151 50 Y CA -3.203 54.917 58.100 0.033 0.000 1.054 50 Y CB 0.335 38.813 38.460 0.030 0.000 1.338 50 Y HN -0.084 nan 8.280 nan 0.000 0.453 51 P HA 0.179 nan 4.420 nan 0.000 0.265 51 P C -0.631 176.700 177.300 0.053 0.000 1.187 51 P CA 0.530 63.657 63.100 0.045 0.000 0.766 51 P CB 1.491 33.241 31.700 0.084 0.000 0.820 52 I N 1.359 121.919 120.570 -0.015 0.000 2.478 52 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 52 I C 0.410 176.544 176.117 0.029 0.000 1.042 52 I CA -0.858 60.452 61.300 0.015 0.000 1.067 52 I CB 1.724 39.683 38.000 -0.069 0.000 1.233 52 I HN 0.534 nan 8.210 nan 0.000 0.431 53 A N 5.687 128.536 122.820 0.048 0.000 2.869 53 A HA -0.212 4.108 4.320 -0.000 0.000 0.280 53 A C 1.065 178.668 177.584 0.032 0.000 1.458 53 A CA 1.010 53.067 52.037 0.033 0.000 0.776 53 A CB -1.426 17.586 19.000 0.019 0.000 1.028 53 A HN 0.828 nan 8.150 nan 0.000 0.547 54 K N -1.577 118.848 120.400 0.042 0.000 3.349 54 K HA -0.208 4.112 4.320 -0.000 0.000 0.310 54 K C -0.308 176.310 176.600 0.031 0.000 1.267 54 K CA 1.582 57.892 56.287 0.038 0.000 0.920 54 K CB -2.005 30.513 32.500 0.030 0.000 1.240 54 K HN 0.940 nan 8.250 nan 0.000 0.453 55 D N 1.068 121.485 120.400 0.028 0.000 2.280 55 D HA 0.157 4.797 4.640 -0.000 0.000 0.236 55 D C -1.319 174.993 176.300 0.020 0.000 1.082 55 D CA -1.807 52.208 54.000 0.025 0.000 0.834 55 D CB 1.404 42.220 40.800 0.028 0.000 1.100 55 D HN -0.104 nan 8.370 nan 0.000 0.486 56 P HA -0.083 nan 4.420 nan 0.000 0.236 56 P C -0.106 177.200 177.300 0.010 0.000 1.172 56 P CA 0.839 63.947 63.100 0.015 0.000 0.759 56 P CB 0.830 32.541 31.700 0.018 0.000 0.843 57 Q N -1.838 117.977 119.800 0.025 0.000 2.893 57 Q HA 0.707 5.047 4.340 -0.000 0.000 0.331 57 Q C -0.671 175.385 176.000 0.093 0.000 0.893 57 Q CA -0.988 54.841 55.803 0.043 0.000 0.783 57 Q CB 1.923 30.690 28.738 0.049 0.000 1.440 57 Q HN -0.006 nan 8.270 nan 0.000 0.508 58 G N -0.242 108.658 108.800 0.167 0.000 2.667 58 G HA2 0.416 4.376 3.960 -0.000 0.000 0.294 58 G HA3 0.416 4.376 3.960 -0.000 0.000 0.294 58 G C -2.502 172.631 174.900 0.388 0.000 1.467 58 G CA -0.414 44.849 45.100 0.271 0.000 0.852 58 G HN 0.350 nan 8.290 nan 0.000 0.521 59 Y N 1.485 121.914 120.300 0.215 0.000 2.385 59 Y HA 0.673 5.223 4.550 -0.000 0.000 0.341 59 Y C -0.727 175.331 175.900 0.264 0.000 0.965 59 Y CA -1.084 57.148 58.100 0.221 0.000 1.180 59 Y CB 0.491 39.016 38.460 0.108 0.000 1.139 59 Y HN 0.326 nan 8.280 nan 0.000 0.502 60 F N 5.485 125.247 119.950 -0.313 0.000 2.379 60 F HA 0.561 5.088 4.527 -0.000 0.000 0.332 60 F C -0.191 175.538 175.800 -0.118 0.000 1.096 60 F CA -0.730 57.184 58.000 -0.145 0.000 1.105 60 F CB 0.855 39.791 39.000 -0.107 0.000 1.189 60 F HN 0.283 nan 8.300 nan 0.000 0.515 61 L N 0.245 121.587 121.223 0.199 0.000 2.194 61 L HA 0.607 4.947 4.340 -0.000 0.000 0.248 61 L C -1.751 175.389 176.870 0.450 0.000 1.071 61 L CA -1.061 53.956 54.840 0.294 0.000 0.901 61 L CB 2.717 45.006 42.059 0.383 0.000 1.497 61 L HN 0.750 nan 8.230 nan 0.000 0.442 62 W N 0.008 121.476 121.300 0.281 0.000 4.387 62 W HA 0.446 5.106 4.660 0.000 0.000 0.250 62 W C -2.087 174.593 176.519 0.268 0.000 1.327 62 W CA -0.382 57.126 57.345 0.272 0.000 1.324 62 W CB 0.550 30.085 29.460 0.125 0.000 1.149 62 W HN 0.262 nan 8.180 nan 0.000 0.538 63 Y N 2.077 121.958 120.300 -0.699 0.000 3.338 63 Y HA 0.564 5.114 4.550 -0.000 0.000 0.293 63 Y C 0.940 176.199 175.900 -1.068 0.000 1.809 63 Y CA -0.103 57.622 58.100 -0.624 0.000 0.882 63 Y CB 0.684 38.966 38.460 -0.297 0.000 1.367 63 Y HN 0.423 nan 8.280 nan 0.000 0.672 64 Q N 0.220 119.821 119.800 -0.332 0.000 1.631 64 Q HA 0.195 4.535 4.340 -0.000 0.000 0.156 64 Q C -1.662 174.276 176.000 -0.103 0.000 0.786 64 Q CA -0.043 55.582 55.803 -0.295 0.000 0.764 64 Q CB -0.083 28.489 28.738 -0.276 0.000 1.240 64 Q HN 0.432 nan 8.270 nan 0.000 0.353 65 V N 0.295 120.186 119.914 -0.039 0.000 2.539 65 V HA 0.090 4.210 4.120 -0.000 0.000 0.300 65 V C 0.091 176.165 176.094 -0.033 0.000 1.019 65 V CA 0.416 62.712 62.300 -0.006 0.000 1.160 65 V CB 0.808 32.641 31.823 0.016 0.000 0.901 65 V HN 0.378 nan 8.190 nan 0.000 0.481 66 E N 6.786 126.948 120.200 -0.063 0.000 2.167 66 E HA 0.625 4.975 4.350 -0.000 0.000 0.284 66 E C -0.247 176.294 176.600 -0.098 0.000 1.016 66 E CA -0.644 55.672 56.400 -0.141 0.000 0.817 66 E CB 0.929 30.561 29.700 -0.114 0.000 1.080 66 E HN 0.931 nan 8.360 nan 0.000 0.397 67 M N 2.154 121.672 119.600 -0.137 0.000 2.779 67 M HA 0.606 5.086 4.480 -0.000 0.000 0.277 67 M C -2.729 173.573 176.300 0.004 0.000 1.284 67 M CA -2.606 52.690 55.300 -0.008 0.000 0.801 67 M CB 1.810 34.476 32.600 0.110 0.000 1.712 67 M HN 0.046 nan 8.290 nan 0.000 0.453 68 P HA 0.227 nan 4.420 nan 0.000 0.280 68 P C -0.686 176.700 177.300 0.142 0.000 1.300 68 P CA 0.069 63.211 63.100 0.070 0.000 0.785 68 P CB 0.723 32.453 31.700 0.050 0.000 0.874 69 E N 3.000 123.297 120.200 0.161 0.000 2.119 69 E HA -0.339 4.011 4.350 -0.000 0.000 0.221 69 E C 1.577 178.257 176.600 0.133 0.000 1.062 69 E CA 2.217 58.750 56.400 0.221 0.000 0.894 69 E CB -0.927 28.870 29.700 0.162 0.000 0.785 69 E HN 0.580 nan 8.360 nan 0.000 0.472 70 D N 0.613 121.064 120.400 0.085 0.000 2.244 70 D HA -0.273 4.367 4.640 -0.000 0.000 0.197 70 D C 0.643 176.983 176.300 0.066 0.000 1.006 70 D CA 1.317 55.351 54.000 0.057 0.000 0.888 70 D CB -0.283 40.539 40.800 0.036 0.000 0.912 70 D HN 0.182 nan 8.370 nan 0.000 0.452 71 R N 0.179 120.737 120.500 0.097 0.000 3.301 71 R HA 0.376 4.716 4.340 -0.000 0.000 0.286 71 R C 0.029 176.436 176.300 0.178 0.000 1.386 71 R CA -0.220 55.965 56.100 0.141 0.000 1.607 71 R CB 1.322 31.702 30.300 0.134 0.000 1.305 71 R HN 0.075 nan 8.270 nan 0.000 0.637 72 V N -0.554 119.414 119.914 0.089 0.000 3.102 72 V HA -0.051 4.069 4.120 -0.000 0.000 0.225 72 V C 1.597 177.656 176.094 -0.058 0.000 1.301 72 V CA 0.042 62.339 62.300 -0.005 0.000 1.308 72 V CB 0.009 31.755 31.823 -0.129 0.000 1.129 72 V HN 0.484 nan 8.190 nan 0.000 0.502 73 N N 1.170 119.842 118.700 -0.047 0.000 2.588 73 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 73 N C 0.974 176.470 175.510 -0.023 0.000 1.094 73 N CA 1.382 54.401 53.050 -0.052 0.000 0.921 73 N CB 0.054 38.520 38.487 -0.035 0.000 0.959 73 N HN 0.601 nan 8.380 nan 0.000 0.448 74 D N 0.692 121.108 120.400 0.028 0.000 2.355 74 D HA -0.073 4.567 4.640 -0.000 0.000 0.233 74 D C 2.102 178.377 176.300 -0.042 0.000 0.997 74 D CA -0.193 53.869 54.000 0.103 0.000 0.920 74 D CB -0.487 40.480 40.800 0.278 0.000 1.063 74 D HN 0.035 nan 8.370 nan 0.000 0.465 75 L N 1.758 122.877 121.223 -0.174 0.000 2.054 75 L HA -0.276 4.064 4.340 -0.000 0.000 0.220 75 L C 2.109 178.708 176.870 -0.451 0.000 1.081 75 L CA 2.437 56.851 54.840 -0.710 0.000 0.780 75 L CB -0.973 40.861 42.059 -0.376 0.000 0.893 75 L HN -0.047 nan 8.230 nan 0.000 0.438 76 A N 0.025 122.693 122.820 -0.253 0.000 1.897 76 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 76 A C 2.404 179.894 177.584 -0.156 0.000 1.181 76 A CA 1.266 53.184 52.037 -0.198 0.000 0.620 76 A CB -0.703 18.203 19.000 -0.156 0.000 0.821 76 A HN 0.565 nan 8.150 nan 0.000 0.443 77 R N -0.314 120.116 120.500 -0.116 0.000 2.211 77 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 77 R C 1.820 178.072 176.300 -0.080 0.000 1.144 77 R CA 1.973 58.031 56.100 -0.071 0.000 0.992 77 R CB -0.114 30.171 30.300 -0.026 0.000 0.869 77 R HN 0.557 nan 8.270 nan 0.000 0.462 78 E N 0.414 120.527 120.200 -0.146 0.000 2.075 78 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 78 E C 1.938 178.451 176.600 -0.146 0.000 0.969 78 E CA 0.808 57.120 56.400 -0.148 0.000 0.815 78 E CB -0.160 29.369 29.700 -0.285 0.000 0.776 78 E HN 0.368 nan 8.360 nan 0.000 0.457 79 L N 0.377 121.487 121.223 -0.189 0.000 2.265 79 L HA -0.072 4.268 4.340 -0.000 0.000 0.215 79 L C 2.318 179.122 176.870 -0.109 0.000 1.117 79 L CA 1.021 55.767 54.840 -0.156 0.000 0.782 79 L CB -0.332 41.614 42.059 -0.188 0.000 0.914 79 L HN 0.107 nan 8.230 nan 0.000 0.441 80 R N 0.076 120.519 120.500 -0.096 0.000 2.153 80 R HA 0.007 4.347 4.340 -0.000 0.000 0.218 80 R C 2.138 178.407 176.300 -0.051 0.000 1.072 80 R CA 0.740 56.799 56.100 -0.069 0.000 0.990 80 R CB -0.179 30.084 30.300 -0.062 0.000 0.889 80 R HN 0.329 nan 8.270 nan 0.000 0.452 81 I N 0.959 121.500 120.570 -0.049 0.000 2.657 81 I HA -0.198 3.972 4.170 -0.000 0.000 0.261 81 I C 0.926 177.025 176.117 -0.029 0.000 1.212 81 I CA 0.811 62.091 61.300 -0.032 0.000 1.453 81 I CB -0.281 37.703 38.000 -0.025 0.000 1.092 81 I HN 0.034 nan 8.210 nan 0.000 0.452 82 R N 1.436 121.914 120.500 -0.037 0.000 2.738 82 R HA 0.018 4.358 4.340 -0.000 0.000 0.268 82 R C 0.456 176.741 176.300 -0.025 0.000 1.062 82 R CA 0.123 56.205 56.100 -0.030 0.000 1.158 82 R CB 0.507 30.785 30.300 -0.037 0.000 1.046 82 R HN 0.078 nan 8.270 nan 0.000 0.493 83 D N 0.327 120.716 120.400 -0.018 0.000 2.290 83 D HA -0.025 4.615 4.640 -0.000 0.000 0.224 83 D C 0.972 177.264 176.300 -0.013 0.000 0.967 83 D CA 0.859 54.851 54.000 -0.014 0.000 0.893 83 D CB 0.001 40.795 40.800 -0.010 0.000 1.037 83 D HN 0.405 nan 8.370 nan 0.000 0.477 84 N N 0.597 119.289 118.700 -0.012 0.000 2.571 84 N HA -0.014 4.726 4.740 -0.000 0.000 0.189 84 N C -0.336 175.168 175.510 -0.010 0.000 1.154 84 N CA 0.172 53.217 53.050 -0.009 0.000 0.907 84 N CB 1.029 39.510 38.487 -0.009 0.000 0.977 84 N HN 0.024 nan 8.380 nan 0.000 0.449 85 V N 2.083 121.985 119.914 -0.020 0.000 2.350 85 V HA 0.224 4.344 4.120 -0.000 0.000 0.276 85 V C 1.212 177.282 176.094 -0.040 0.000 1.028 85 V CA -0.508 61.773 62.300 -0.032 0.000 0.860 85 V CB 1.554 33.350 31.823 -0.046 0.000 0.990 85 V HN 0.245 nan 8.190 nan 0.000 0.453 86 R N 3.240 123.711 120.500 -0.049 0.000 2.404 86 R HA 0.433 4.773 4.340 -0.000 0.000 0.237 86 R C 0.272 176.533 176.300 -0.066 0.000 0.907 86 R CA -0.413 55.659 56.100 -0.047 0.000 1.063 86 R CB 0.788 31.069 30.300 -0.032 0.000 1.134 86 R HN 0.392 nan 8.270 nan 0.000 0.529 87 R N 1.105 121.544 120.500 -0.102 0.000 2.515 87 R HA 0.338 4.678 4.340 -0.000 0.000 0.278 87 R C -1.754 174.470 176.300 -0.127 0.000 1.107 87 R CA -0.652 55.379 56.100 -0.115 0.000 0.945 87 R CB 2.773 32.973 30.300 -0.167 0.000 1.219 87 R HN -0.076 nan 8.270 nan 0.000 0.434 88 V N 4.067 123.920 119.914 -0.102 0.000 2.380 88 V HA 0.429 4.549 4.120 -0.000 0.000 0.286 88 V C -0.336 175.703 176.094 -0.091 0.000 1.015 88 V CA -0.706 61.527 62.300 -0.111 0.000 0.834 88 V CB 1.544 33.297 31.823 -0.117 0.000 1.009 88 V HN 0.652 nan 8.190 nan 0.000 0.428 89 M N 6.595 126.147 119.600 -0.080 0.000 2.072 89 M HA 0.573 5.053 4.480 -0.000 0.000 0.331 89 M C -1.063 175.202 176.300 -0.058 0.000 1.004 89 M CA -0.116 55.156 55.300 -0.047 0.000 0.952 89 M CB 1.401 34.002 32.600 0.001 0.000 1.511 89 M HN 0.348 nan 8.290 nan 0.000 0.422 90 V N 6.665 126.527 119.914 -0.086 0.000 2.257 90 V HA 0.393 4.513 4.120 -0.000 0.000 0.269 90 V C -0.277 175.751 176.094 -0.109 0.000 1.040 90 V CA -0.724 61.503 62.300 -0.122 0.000 0.813 90 V CB 0.534 32.237 31.823 -0.201 0.000 1.065 90 V HN 0.678 nan 8.190 nan 0.000 0.457 91 V N 3.368 123.266 119.914 -0.028 0.000 2.904 91 V HA 0.373 4.493 4.120 -0.000 0.000 0.305 91 V C 0.396 176.528 176.094 0.063 0.000 1.067 91 V CA -0.819 61.489 62.300 0.015 0.000 1.044 91 V CB 1.786 33.655 31.823 0.077 0.000 1.050 91 V HN 0.760 nan 8.190 nan 0.000 0.475 92 K N 1.362 121.824 120.400 0.103 0.000 2.143 92 K HA 0.352 4.672 4.320 -0.000 0.000 0.272 92 K C 0.041 176.751 176.600 0.183 0.000 1.001 92 K CA -0.316 56.126 56.287 0.257 0.000 0.915 92 K CB 0.934 33.566 32.500 0.221 0.000 1.047 92 K HN 0.784 nan 8.250 nan 0.000 0.458 93 S N 2.506 118.311 115.700 0.175 0.000 2.568 93 S HA 0.059 4.529 4.470 -0.000 0.000 0.282 93 S C -0.556 174.108 174.600 0.107 0.000 1.338 93 S CA -0.208 58.068 58.200 0.127 0.000 1.045 93 S CB 0.708 63.960 63.200 0.088 0.000 0.873 93 S HN 0.524 nan 8.310 nan 0.000 0.516 94 Q N 0.932 120.798 119.800 0.110 0.000 2.309 94 Q HA 0.264 4.604 4.340 -0.000 0.000 0.273 94 Q C -1.388 174.673 176.000 0.101 0.000 1.040 94 Q CA -0.877 54.984 55.803 0.096 0.000 0.834 94 Q CB 1.738 30.532 28.738 0.092 0.000 1.345 94 Q HN 0.521 nan 8.270 nan 0.000 0.414 95 E N 3.019 123.275 120.200 0.093 0.000 2.467 95 E HA -0.000 4.350 4.350 -0.000 0.000 0.264 95 E C -2.073 174.597 176.600 0.118 0.000 1.020 95 E CA -0.581 55.876 56.400 0.095 0.000 0.945 95 E CB -0.057 29.698 29.700 0.092 0.000 0.942 95 E HN 0.242 nan 8.360 nan 0.000 0.449 96 P HA 0.008 nan 4.420 nan 0.000 0.263 96 P C -0.830 176.533 177.300 0.105 0.000 1.601 96 P CA -0.204 62.953 63.100 0.095 0.000 1.161 96 P CB -0.334 31.397 31.700 0.050 0.000 1.730 97 F N 4.663 124.627 119.950 0.023 0.000 2.636 97 F HA 0.046 4.573 4.527 -0.000 0.000 0.338 97 F C 0.606 176.414 175.800 0.013 0.000 1.305 97 F CA -0.369 57.642 58.000 0.018 0.000 1.138 97 F CB -0.353 38.658 39.000 0.019 0.000 1.579 97 F HN 0.230 nan 8.300 nan 0.000 0.679 98 L N 4.470 125.520 121.223 -0.287 0.000 2.514 98 L HA 0.295 4.635 4.340 -0.000 0.000 0.280 98 L C 0.116 176.741 176.870 -0.409 0.000 1.223 98 L CA -0.059 54.631 54.840 -0.250 0.000 0.864 98 L CB 0.277 42.228 42.059 -0.179 0.000 1.118 98 L HN 0.641 nan 8.230 nan 0.000 0.494 99 A N 4.142 126.841 122.820 -0.201 0.000 2.386 99 A HA 0.371 4.691 4.320 -0.000 0.000 0.311 99 A C -0.198 177.336 177.584 -0.083 0.000 1.068 99 A CA -0.599 51.349 52.037 -0.149 0.000 0.743 99 A CB 1.127 20.123 19.000 -0.007 0.000 1.258 99 A HN 0.858 nan 8.150 nan 0.000 0.429 100 N N -0.353 118.306 118.700 -0.068 0.000 2.537 100 N HA -0.084 4.656 4.740 -0.000 0.000 0.286 100 N C -0.334 175.144 175.510 -0.052 0.000 1.245 100 N CA 1.072 54.095 53.050 -0.044 0.000 0.704 100 N CB -0.805 37.669 38.487 -0.022 0.000 0.910 100 N HN 1.699 nan 8.380 nan 0.000 0.542 101 A N 0.000 122.783 122.820 -0.061 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 101 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486