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 1m5o_1_F DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.315 177.300 0.025 0.000 1.155 4 P CA 0.000 63.108 63.100 0.013 0.000 0.800 4 P CB 0.000 31.707 31.700 0.011 0.000 0.726 5 E N 0.242 120.460 120.200 0.031 0.000 3.484 5 E HA -0.331 4.019 4.350 -0.000 0.000 0.416 5 E C -0.528 176.121 176.600 0.081 0.000 1.593 5 E CA 2.058 58.485 56.400 0.045 0.000 1.570 5 E CB -2.320 27.397 29.700 0.029 0.000 1.551 5 E HN 1.002 nan 8.360 nan 0.000 0.437 6 T N 0.493 115.089 114.554 0.069 0.000 0.549 6 T HA -0.093 4.257 4.350 -0.000 0.000 0.773 6 T C 0.065 174.823 174.700 0.098 0.000 0.992 6 T CA 0.849 63.005 62.100 0.092 0.000 4.072 6 T CB -0.426 68.528 68.868 0.143 0.000 2.300 6 T HN 0.578 nan 8.240 nan 0.000 0.397 7 R N 3.256 123.749 120.500 -0.012 0.000 2.643 7 R HA 0.328 4.668 4.340 -0.000 0.000 0.270 7 R C -2.218 173.808 176.300 -0.457 0.000 1.061 7 R CA -1.460 54.555 56.100 -0.141 0.000 1.107 7 R CB 0.140 30.368 30.300 -0.119 0.000 0.999 7 R HN 0.336 nan 8.270 nan 0.000 0.460 8 P HA -0.081 nan 4.420 nan 0.000 0.267 8 P C -0.821 175.984 177.300 -0.825 0.000 1.200 8 P CA 0.331 62.462 63.100 -1.616 0.000 0.772 8 P CB 0.523 31.744 31.700 -0.799 0.000 0.855 9 N N 0.711 119.021 118.700 -0.651 0.000 2.525 9 N HA 0.140 4.880 4.740 -0.000 0.000 0.270 9 N C 0.512 176.028 175.510 0.010 0.000 1.321 9 N CA -0.429 52.532 53.050 -0.148 0.000 0.797 9 N CB 0.859 39.366 38.487 0.033 0.000 1.529 9 N HN 0.329 nan 8.380 nan 0.000 0.491 10 H N -0.318 118.791 119.070 0.064 0.000 2.457 10 H HA 0.073 4.629 4.556 -0.000 0.000 0.294 10 H C 0.087 175.542 175.328 0.211 0.000 1.064 10 H CA 1.343 57.469 56.048 0.129 0.000 1.330 10 H CB 0.335 30.155 29.762 0.097 0.000 1.395 10 H HN 0.264 nan 8.280 nan 0.000 0.541 11 T N 1.961 116.700 114.554 0.308 0.000 2.829 11 T HA 0.431 4.781 4.350 -0.000 0.000 0.282 11 T C 0.110 174.970 174.700 0.266 0.000 0.990 11 T CA -0.724 61.533 62.100 0.262 0.000 1.028 11 T CB 1.133 70.148 68.868 0.245 0.000 0.951 11 T HN 0.188 nan 8.240 nan 0.000 0.460 12 I N 0.902 121.570 120.570 0.163 0.000 2.412 12 I HA 0.604 4.774 4.170 -0.000 0.000 0.296 12 I C -0.929 175.165 176.117 -0.038 0.000 0.987 12 I CA -1.290 60.047 61.300 0.060 0.000 1.180 12 I CB 1.176 39.131 38.000 -0.073 0.000 1.340 12 I HN 0.564 nan 8.210 nan 0.000 0.455 13 Y N 6.751 126.937 120.300 -0.190 0.000 2.326 13 Y HA 0.707 5.257 4.550 -0.000 0.000 0.337 13 Y C -0.937 174.763 175.900 -0.333 0.000 1.023 13 Y CA -0.534 57.325 58.100 -0.403 0.000 1.143 13 Y CB 1.101 39.364 38.460 -0.327 0.000 1.183 13 Y HN 0.534 nan 8.280 nan 0.000 0.485 14 I N 7.635 127.667 120.570 -0.897 0.000 2.436 14 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 14 I C -0.874 174.812 176.117 -0.718 0.000 1.010 14 I CA -0.581 60.350 61.300 -0.615 0.000 1.098 14 I CB 1.723 39.488 38.000 -0.391 0.000 1.266 14 I HN 0.803 nan 8.210 nan 0.000 0.434 15 N N 3.334 121.761 118.700 -0.455 0.000 3.102 15 N HA 0.461 5.201 4.740 -0.000 0.000 0.299 15 N C -0.136 175.316 175.510 -0.097 0.000 1.482 15 N CA -0.791 52.081 53.050 -0.297 0.000 0.785 15 N CB 1.136 39.475 38.487 -0.246 0.000 1.680 15 N HN 0.487 nan 8.380 nan 0.000 0.594 16 N N -1.183 117.497 118.700 -0.033 0.000 2.815 16 N HA -0.130 4.610 4.740 -0.000 0.000 0.248 16 N C -1.703 173.841 175.510 0.057 0.000 1.110 16 N CA 0.416 53.478 53.050 0.020 0.000 0.699 16 N CB -1.395 37.110 38.487 0.029 0.000 1.040 16 N HN 0.550 nan 8.380 nan 0.000 0.555 17 L N 0.122 121.376 121.223 0.052 0.000 2.357 17 L HA 0.375 4.715 4.340 -0.000 0.000 0.273 17 L C 1.115 178.040 176.870 0.092 0.000 1.080 17 L CA -0.915 54.000 54.840 0.125 0.000 0.803 17 L CB 0.764 42.890 42.059 0.112 0.000 1.174 17 L HN 0.217 nan 8.230 nan 0.000 0.443 18 N N 1.689 120.456 118.700 0.112 0.000 2.434 18 N HA -0.057 4.683 4.740 -0.000 0.000 0.268 18 N C 0.564 176.061 175.510 -0.022 0.000 1.256 18 N CA 0.417 53.487 53.050 0.034 0.000 0.914 18 N CB 0.832 39.326 38.487 0.011 0.000 1.088 18 N HN 0.605 nan 8.380 nan 0.000 0.478 19 E N 2.694 122.885 120.200 -0.014 0.000 2.347 19 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 19 E C 0.768 177.341 176.600 -0.045 0.000 1.008 19 E CA 0.761 57.148 56.400 -0.021 0.000 0.852 19 E CB 0.293 29.991 29.700 -0.004 0.000 0.783 19 E HN 0.615 nan 8.360 nan 0.000 0.505 20 K N 0.408 120.770 120.400 -0.063 0.000 2.418 20 K HA 0.028 4.348 4.320 -0.000 0.000 0.195 20 K C 0.363 176.890 176.600 -0.120 0.000 1.035 20 K CA 0.216 56.459 56.287 -0.073 0.000 1.003 20 K CB 0.376 32.842 32.500 -0.058 0.000 0.793 20 K HN 0.027 nan 8.250 nan 0.000 0.494 21 I N 2.446 122.899 120.570 -0.195 0.000 2.496 21 I HA 0.036 4.205 4.170 -0.000 0.000 0.285 21 I C 0.450 176.469 176.117 -0.164 0.000 1.080 21 I CA -0.575 60.554 61.300 -0.285 0.000 1.404 21 I CB 0.340 37.997 38.000 -0.573 0.000 1.403 21 I HN -0.144 nan 8.210 nan 0.000 0.539 22 K N 5.040 125.364 120.400 -0.127 0.000 2.436 22 K HA -0.033 4.287 4.320 -0.000 0.000 0.275 22 K C 1.180 177.752 176.600 -0.047 0.000 0.999 22 K CA 0.170 56.417 56.287 -0.066 0.000 0.980 22 K CB 0.396 32.869 32.500 -0.046 0.000 0.919 22 K HN 0.459 nan 8.250 nan 0.000 0.484 23 K N 2.746 123.135 120.400 -0.019 0.000 2.015 23 K HA -0.314 4.005 4.320 -0.000 0.000 0.216 23 K C 1.715 178.327 176.600 0.020 0.000 1.052 23 K CA 2.528 58.818 56.287 0.005 0.000 0.937 23 K CB -0.340 32.167 32.500 0.011 0.000 0.719 23 K HN 0.726 nan 8.250 nan 0.000 0.446 24 D N 0.474 120.883 120.400 0.016 0.000 2.133 24 D HA -0.236 4.404 4.640 -0.000 0.000 0.195 24 D C 1.840 178.165 176.300 0.042 0.000 0.997 24 D CA 1.782 55.797 54.000 0.027 0.000 0.840 24 D CB -0.548 40.262 40.800 0.016 0.000 0.947 24 D HN 0.539 nan 8.370 nan 0.000 0.452 25 E N -0.732 119.483 120.200 0.025 0.000 2.072 25 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 25 E C 1.946 178.601 176.600 0.091 0.000 0.985 25 E CA 0.686 57.111 56.400 0.043 0.000 0.801 25 E CB -0.305 29.386 29.700 -0.014 0.000 0.750 25 E HN 0.447 nan 8.360 nan 0.000 0.452 26 L N 0.840 122.095 121.223 0.054 0.000 2.046 26 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 26 L C 1.860 178.872 176.870 0.237 0.000 1.077 26 L CA 1.924 56.852 54.840 0.146 0.000 0.747 26 L CB -0.313 41.795 42.059 0.082 0.000 0.896 26 L HN 0.014 nan 8.230 nan 0.000 0.432 27 K N -0.559 119.936 120.400 0.158 0.000 2.057 27 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 27 K C 2.132 178.856 176.600 0.207 0.000 1.050 27 K CA 1.613 57.999 56.287 0.164 0.000 0.935 27 K CB -0.245 32.321 32.500 0.109 0.000 0.715 27 K HN 0.296 nan 8.250 nan 0.000 0.439 28 K N 1.070 121.572 120.400 0.170 0.000 2.009 28 K HA -0.162 4.157 4.320 -0.000 0.000 0.210 28 K C 2.104 178.846 176.600 0.237 0.000 1.049 28 K CA 2.077 58.461 56.287 0.161 0.000 0.929 28 K CB -0.076 32.488 32.500 0.108 0.000 0.714 28 K HN -0.038 nan 8.250 nan 0.000 0.440 29 S N 1.433 117.309 115.700 0.293 0.000 2.368 29 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 29 S C 1.962 176.819 174.600 0.428 0.000 1.030 29 S CA 1.392 59.819 58.200 0.380 0.000 0.999 29 S CB -0.325 63.172 63.200 0.495 0.000 0.844 29 S HN 0.270 nan 8.310 nan 0.000 0.459 30 L N 0.799 122.292 121.223 0.450 0.000 2.042 30 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 30 L C 2.688 179.745 176.870 0.310 0.000 1.076 30 L CA 1.551 56.582 54.840 0.320 0.000 0.749 30 L CB -0.666 41.540 42.059 0.246 0.000 0.893 30 L HN 0.437 nan 8.230 nan 0.000 0.432 31 H N 0.119 119.300 119.070 0.186 0.000 2.353 31 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 31 H C 2.127 177.529 175.328 0.123 0.000 1.090 31 H CA 1.677 57.809 56.048 0.140 0.000 1.327 31 H CB 0.282 30.098 29.762 0.090 0.000 1.383 31 H HN 0.343 nan 8.280 nan 0.000 0.508 32 A N 0.430 123.408 122.820 0.264 0.000 1.933 32 A HA -0.116 4.203 4.320 -0.000 0.000 0.218 32 A C 2.464 180.067 177.584 0.033 0.000 1.175 32 A CA 1.415 53.544 52.037 0.154 0.000 0.628 32 A CB -0.485 18.593 19.000 0.130 0.000 0.814 32 A HN 0.317 nan 8.150 nan 0.000 0.444 33 I N -2.218 118.328 120.570 -0.041 0.000 2.500 33 I HA -0.023 4.146 4.170 -0.000 0.000 0.252 33 I C 1.429 177.307 176.117 -0.397 0.000 1.142 33 I CA 1.059 62.153 61.300 -0.343 0.000 1.451 33 I CB -0.265 37.349 38.000 -0.642 0.000 1.093 33 I HN 0.313 nan 8.210 nan 0.000 0.430 34 F N -0.622 119.340 119.950 0.019 0.000 2.731 34 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 34 F C 2.533 178.471 175.800 0.230 0.000 1.106 34 F CA 0.494 58.636 58.000 0.236 0.000 1.329 34 F CB -0.582 38.516 39.000 0.164 0.000 1.100 34 F HN -0.008 nan 8.300 nan 0.000 0.592 35 S N 1.406 117.191 115.700 0.142 0.000 2.419 35 S HA -0.281 4.189 4.470 -0.000 0.000 0.235 35 S C 2.055 176.689 174.600 0.057 0.000 1.019 35 S CA 1.276 59.522 58.200 0.076 0.000 0.982 35 S CB -0.781 62.460 63.200 0.067 0.000 0.789 35 S HN 0.596 nan 8.310 nan 0.000 0.490 36 R N 0.135 120.560 120.500 -0.124 0.000 2.193 36 R HA 0.037 4.377 4.340 -0.000 0.000 0.229 36 R C 1.219 177.287 176.300 -0.387 0.000 1.110 36 R CA 1.340 57.248 56.100 -0.319 0.000 0.988 36 R CB -0.882 29.102 30.300 -0.527 0.000 0.871 36 R HN 0.495 nan 8.270 nan 0.000 0.458 37 F N 0.927 120.919 119.950 0.070 0.000 2.710 37 F HA 0.334 4.861 4.527 -0.000 0.000 0.298 37 F C 1.335 177.098 175.800 -0.061 0.000 1.137 37 F CA 0.778 58.754 58.000 -0.040 0.000 1.444 37 F CB 0.420 39.330 39.000 -0.150 0.000 1.111 37 F HN 0.361 nan 8.300 nan 0.000 0.580 38 G N -0.380 108.546 108.800 0.211 0.000 2.368 38 G HA2 0.033 3.993 3.960 -0.000 0.000 0.302 38 G HA3 0.033 3.993 3.960 -0.000 0.000 0.302 38 G C -1.585 173.502 174.900 0.313 0.000 1.329 38 G CA -1.180 44.042 45.100 0.204 0.000 0.935 38 G HN -0.015 nan 8.290 nan 0.000 0.590 39 Q N -0.482 119.461 119.800 0.239 0.000 2.300 39 Q HA 0.410 4.750 4.340 -0.000 0.000 0.280 39 Q C -0.164 175.964 176.000 0.215 0.000 1.033 39 Q CA 0.122 56.042 55.803 0.195 0.000 0.903 39 Q CB 0.325 29.148 28.738 0.141 0.000 1.195 39 Q HN 0.414 nan 8.270 nan 0.000 0.386 40 I N 5.956 126.564 120.570 0.064 0.000 2.312 40 I HA 0.023 4.193 4.170 -0.000 0.000 0.290 40 I C 0.750 176.854 176.117 -0.020 0.000 1.008 40 I CA -0.307 60.917 61.300 -0.127 0.000 1.226 40 I CB 1.136 38.920 38.000 -0.361 0.000 1.371 40 I HN 0.758 nan 8.210 nan 0.000 0.468 41 L N 4.260 125.464 121.223 -0.031 0.000 2.179 41 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 41 L C 0.298 177.164 176.870 -0.006 0.000 1.096 41 L CA 0.973 55.814 54.840 0.002 0.000 0.779 41 L CB -0.154 41.904 42.059 -0.002 0.000 0.922 41 L HN 0.651 nan 8.230 nan 0.000 0.443 42 D N -1.735 118.640 120.400 -0.042 0.000 2.742 42 D HA 0.389 5.029 4.640 -0.000 0.000 0.262 42 D C -1.523 174.751 176.300 -0.045 0.000 1.240 42 D CA -0.425 53.565 54.000 -0.017 0.000 0.752 42 D CB 1.686 42.478 40.800 -0.014 0.000 1.290 42 D HN -0.177 nan 8.370 nan 0.000 0.420 43 I N 1.978 122.549 120.570 0.000 0.000 2.468 43 I HA 0.290 4.460 4.170 -0.000 0.000 0.285 43 I C -0.788 175.354 176.117 0.041 0.000 1.039 43 I CA -0.802 60.499 61.300 0.001 0.000 1.074 43 I CB 1.672 39.689 38.000 0.029 0.000 1.228 43 I HN 0.170 nan 8.210 nan 0.000 0.436 44 L N 7.208 128.479 121.223 0.079 0.000 2.282 44 L HA 0.638 4.978 4.340 -0.000 0.000 0.288 44 L C -0.331 176.625 176.870 0.143 0.000 1.033 44 L CA -0.661 54.239 54.840 0.101 0.000 0.807 44 L CB 1.616 43.725 42.059 0.083 0.000 1.209 44 L HN 0.264 nan 8.230 nan 0.000 0.423 45 V N 2.277 122.250 119.914 0.099 0.000 2.711 45 V HA 0.544 4.664 4.120 -0.000 0.000 0.304 45 V C -0.382 175.755 176.094 0.071 0.000 1.097 45 V CA -0.425 61.929 62.300 0.090 0.000 0.906 45 V CB 2.349 34.212 31.823 0.067 0.000 1.015 45 V HN 0.873 nan 8.190 nan 0.000 0.427 46 S N 3.982 119.728 115.700 0.076 0.000 2.549 46 S HA 0.601 5.071 4.470 -0.000 0.000 0.280 46 S C 0.005 174.633 174.600 0.047 0.000 1.109 46 S CA -0.735 57.498 58.200 0.056 0.000 0.905 46 S CB 1.952 65.188 63.200 0.060 0.000 1.081 46 S HN 0.703 nan 8.310 nan 0.000 0.477 47 R N 1.689 122.207 120.500 0.031 0.000 2.552 47 R HA 0.201 4.541 4.340 -0.000 0.000 0.314 47 R C 0.603 176.918 176.300 0.024 0.000 1.041 47 R CA -0.085 56.029 56.100 0.023 0.000 1.076 47 R CB 0.342 30.648 30.300 0.010 0.000 1.290 47 R HN 0.719 nan 8.270 nan 0.000 0.563 48 S N 0.006 115.725 115.700 0.031 0.000 2.589 48 S HA -0.005 4.465 4.470 -0.000 0.000 0.265 48 S C 1.356 175.975 174.600 0.032 0.000 1.342 48 S CA -0.702 57.515 58.200 0.028 0.000 1.005 48 S CB 0.969 64.188 63.200 0.031 0.000 0.909 48 S HN 0.204 nan 8.310 nan 0.000 0.555 49 L N 1.004 122.243 121.223 0.027 0.000 2.010 49 L HA -0.166 4.174 4.340 -0.000 0.000 0.219 49 L C 2.201 179.094 176.870 0.038 0.000 1.077 49 L CA 2.017 56.874 54.840 0.028 0.000 0.773 49 L CB -0.776 41.298 42.059 0.024 0.000 0.892 49 L HN 0.698 nan 8.230 nan 0.000 0.436 50 K N -1.253 119.174 120.400 0.045 0.000 2.296 50 K HA 0.065 4.385 4.320 -0.000 0.000 0.200 50 K C 1.666 178.318 176.600 0.086 0.000 1.048 50 K CA 0.857 57.180 56.287 0.060 0.000 0.966 50 K CB -0.107 32.428 32.500 0.057 0.000 0.754 50 K HN 0.392 nan 8.250 nan 0.000 0.466 51 M N 0.734 120.385 119.600 0.086 0.000 2.337 51 M HA 0.071 4.551 4.480 -0.000 0.000 0.256 51 M C 0.426 176.776 176.300 0.084 0.000 1.075 51 M CA 0.024 55.394 55.300 0.117 0.000 1.024 51 M CB -0.181 32.498 32.600 0.131 0.000 1.429 51 M HN 0.035 nan 8.290 nan 0.000 0.497 52 R N 0.510 121.043 120.500 0.056 0.000 2.679 52 R HA 0.367 4.707 4.340 -0.000 0.000 0.268 52 R C 0.883 177.197 176.300 0.024 0.000 1.044 52 R CA 0.965 57.085 56.100 0.034 0.000 1.105 52 R CB -0.202 30.113 30.300 0.025 0.000 0.989 52 R HN 0.338 nan 8.270 nan 0.000 0.447 53 G N 0.983 109.789 108.800 0.009 0.000 2.148 53 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 53 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 53 G C -0.411 174.457 174.900 -0.053 0.000 0.981 53 G CA 0.584 45.683 45.100 -0.002 0.000 0.670 53 G HN 0.700 nan 8.290 nan 0.000 0.528 54 Q N -1.061 118.693 119.800 -0.077 0.000 2.456 54 Q HA 0.826 5.166 4.340 -0.000 0.000 0.283 54 Q C -0.384 175.502 176.000 -0.190 0.000 1.084 54 Q CA -0.326 55.336 55.803 -0.235 0.000 0.801 54 Q CB 2.432 31.031 28.738 -0.231 0.000 1.434 54 Q HN 1.222 nan 8.270 nan 0.000 0.419 55 A N 0.933 123.531 122.820 -0.370 0.000 2.594 55 A HA 0.810 5.130 4.320 -0.000 0.000 0.295 55 A C -1.967 175.392 177.584 -0.375 0.000 1.071 55 A CA -0.561 51.361 52.037 -0.192 0.000 0.685 55 A CB 1.119 20.055 19.000 -0.108 0.000 1.285 55 A HN 0.519 nan 8.150 nan 0.000 0.405 56 F N 0.839 120.727 119.950 -0.103 0.000 2.449 56 F HA 0.564 5.091 4.527 -0.000 0.000 0.342 56 F C -0.017 175.690 175.800 -0.154 0.000 1.127 56 F CA -0.607 57.343 58.000 -0.083 0.000 0.975 56 F CB 2.375 41.375 39.000 -0.000 0.000 1.146 56 F HN 0.268 nan 8.300 nan 0.000 0.444 57 V N 5.539 125.387 119.914 -0.112 0.000 2.378 57 V HA 0.399 4.519 4.120 -0.000 0.000 0.288 57 V C -0.028 175.889 176.094 -0.295 0.000 1.016 57 V CA -0.683 61.430 62.300 -0.312 0.000 0.840 57 V CB 1.367 32.813 31.823 -0.627 0.000 0.994 57 V HN 0.511 nan 8.190 nan 0.000 0.431 58 I N 5.466 125.891 120.570 -0.242 0.000 2.315 58 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 58 I C -0.485 175.510 176.117 -0.203 0.000 1.006 58 I CA -0.094 61.137 61.300 -0.115 0.000 1.265 58 I CB 0.727 38.708 38.000 -0.032 0.000 1.387 58 I HN 0.349 nan 8.210 nan 0.000 0.475 59 F N 4.782 124.778 119.950 0.077 0.000 2.403 59 F HA 0.331 4.857 4.527 -0.000 0.000 0.326 59 F C 1.492 177.383 175.800 0.152 0.000 1.081 59 F CA -0.545 57.510 58.000 0.091 0.000 1.041 59 F CB 1.310 40.362 39.000 0.088 0.000 1.234 59 F HN 0.423 nan 8.300 nan 0.000 0.503 60 K N 0.043 120.651 120.400 0.346 0.000 2.097 60 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 60 K C -0.188 176.628 176.600 0.360 0.000 1.050 60 K CA 1.249 57.685 56.287 0.249 0.000 0.938 60 K CB 0.231 32.833 32.500 0.170 0.000 0.718 60 K HN 0.452 nan 8.250 nan 0.000 0.442 61 E N 0.257 120.644 120.200 0.311 0.000 2.222 61 E HA 0.073 4.423 4.350 -0.000 0.000 0.267 61 E C 0.821 177.423 176.600 0.002 0.000 0.884 61 E CA -0.309 56.190 56.400 0.165 0.000 0.764 61 E CB 2.144 31.890 29.700 0.076 0.000 1.169 61 E HN -0.186 nan 8.360 nan 0.000 0.413 62 V N 1.819 121.570 119.914 -0.271 0.000 2.392 62 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 62 V C 2.292 178.293 176.094 -0.156 0.000 1.059 62 V CA 2.471 64.587 62.300 -0.308 0.000 1.051 62 V CB -0.724 30.850 31.823 -0.415 0.000 0.658 62 V HN 0.745 nan 8.190 nan 0.000 0.455 63 S N -0.286 115.341 115.700 -0.122 0.000 2.419 63 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 63 S C 1.994 176.517 174.600 -0.129 0.000 1.019 63 S CA 1.783 59.928 58.200 -0.090 0.000 0.982 63 S CB -0.480 62.686 63.200 -0.056 0.000 0.789 63 S HN 0.527 nan 8.310 nan 0.000 0.490 64 S N 1.910 117.490 115.700 -0.199 0.000 2.387 64 S HA 0.256 4.726 4.470 -0.000 0.000 0.226 64 S C 2.311 176.446 174.600 -0.775 0.000 1.026 64 S CA 0.776 58.722 58.200 -0.424 0.000 0.972 64 S CB -0.654 62.259 63.200 -0.478 0.000 0.814 64 S HN 0.786 nan 8.310 nan 0.000 0.477 65 A N 1.452 123.957 122.820 -0.526 0.000 1.898 65 A HA -0.081 4.238 4.320 -0.000 0.000 0.216 65 A C 2.298 179.798 177.584 -0.140 0.000 1.181 65 A CA 1.924 53.796 52.037 -0.274 0.000 0.620 65 A CB -1.311 17.790 19.000 0.169 0.000 0.819 65 A HN 0.451 nan 8.150 nan 0.000 0.442 66 T N 0.893 115.442 114.554 -0.008 0.000 2.746 66 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 66 T C 1.806 176.438 174.700 -0.112 0.000 1.039 66 T CA 1.526 63.658 62.100 0.053 0.000 1.142 66 T CB -0.392 68.532 68.868 0.092 0.000 0.866 66 T HN 0.487 nan 8.240 nan 0.000 0.444 67 N N 1.352 119.953 118.700 -0.165 0.000 2.188 67 N HA 0.045 4.785 4.740 -0.000 0.000 0.184 67 N C 2.118 177.367 175.510 -0.435 0.000 1.018 67 N CA 1.189 54.148 53.050 -0.152 0.000 0.858 67 N CB -0.499 37.998 38.487 0.015 0.000 0.989 67 N HN 0.422 nan 8.380 nan 0.000 0.426 68 A N 1.041 123.393 122.820 -0.779 0.000 1.930 68 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 68 A C 2.237 179.511 177.584 -0.517 0.000 1.175 68 A CA 0.832 52.143 52.037 -1.210 0.000 0.627 68 A CB -0.576 17.946 19.000 -0.797 0.000 0.815 68 A HN 0.250 nan 8.150 nan 0.000 0.443 69 L N -0.256 120.756 121.223 -0.352 0.000 2.056 69 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 69 L C 2.361 179.106 176.870 -0.208 0.000 1.078 69 L CA 1.946 56.617 54.840 -0.282 0.000 0.749 69 L CB -0.480 41.318 42.059 -0.435 0.000 0.901 69 L HN 0.315 nan 8.230 nan 0.000 0.433 70 R N -0.959 119.429 120.500 -0.187 0.000 2.092 70 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 70 R C 2.156 178.414 176.300 -0.070 0.000 1.119 70 R CA 1.423 57.459 56.100 -0.106 0.000 0.970 70 R CB -0.349 29.909 30.300 -0.070 0.000 0.864 70 R HN 0.380 nan 8.270 nan 0.000 0.440 71 S N -0.130 115.509 115.700 -0.101 0.000 2.470 71 S HA 0.103 4.573 4.470 -0.000 0.000 0.225 71 S C 1.402 176.016 174.600 0.024 0.000 1.006 71 S CA 0.687 58.888 58.200 0.002 0.000 0.934 71 S CB 0.333 63.618 63.200 0.142 0.000 0.778 71 S HN 0.172 nan 8.310 nan 0.000 0.517 72 M N 0.603 120.169 119.600 -0.056 0.000 2.313 72 M HA 0.313 4.793 4.480 -0.000 0.000 0.273 72 M C 0.217 176.557 176.300 0.066 0.000 1.049 72 M CA 0.001 55.304 55.300 0.005 0.000 1.004 72 M CB -0.788 31.738 32.600 -0.125 0.000 1.461 72 M HN 0.115 nan 8.290 nan 0.000 0.514 73 Q N 1.568 121.382 119.800 0.023 0.000 2.262 73 Q HA 0.301 4.641 4.340 -0.000 0.000 0.298 73 Q C 1.215 177.251 176.000 0.059 0.000 1.083 73 Q CA 1.910 57.725 55.803 0.021 0.000 0.962 73 Q CB -0.011 28.720 28.738 -0.012 0.000 1.104 73 Q HN 0.696 nan 8.270 nan 0.000 0.376 74 G N 3.607 112.448 108.800 0.068 0.000 2.179 74 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 74 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 74 G C -0.015 174.946 174.900 0.102 0.000 0.977 74 G CA -0.021 45.120 45.100 0.068 0.000 0.641 74 G HN 0.678 nan 8.290 nan 0.000 0.533 75 F N 2.787 122.731 119.950 -0.009 0.000 2.623 75 F HA 0.428 4.954 4.527 -0.000 0.000 0.383 75 F C -1.464 174.363 175.800 0.046 0.000 1.077 75 F CA -1.034 56.962 58.000 -0.007 0.000 1.268 75 F CB 0.657 39.617 39.000 -0.066 0.000 1.053 75 F HN -0.009 nan 8.300 nan 0.000 0.571 76 P HA 0.046 nan 4.420 nan 0.000 0.266 76 P C -1.275 176.117 177.300 0.153 0.000 1.215 76 P CA 0.467 63.471 63.100 -0.161 0.000 0.763 76 P CB 0.141 31.640 31.700 -0.335 0.000 0.806 77 F N 5.124 125.117 119.950 0.073 0.000 2.745 77 F HA 0.288 4.814 4.527 -0.000 0.000 0.343 77 F C -0.600 175.300 175.800 0.166 0.000 1.196 77 F CA -0.700 57.380 58.000 0.134 0.000 1.021 77 F CB 0.568 39.728 39.000 0.267 0.000 1.297 77 F HN 0.271 nan 8.300 nan 0.000 0.486 78 Y N 4.990 125.161 120.300 -0.215 0.000 3.305 78 Y HA -0.292 4.257 4.550 -0.000 0.000 0.212 78 Y C 0.807 176.674 175.900 -0.056 0.000 1.248 78 Y CA 1.202 59.189 58.100 -0.189 0.000 1.359 78 Y CB -1.573 36.723 38.460 -0.273 0.000 1.407 78 Y HN 0.731 nan 8.280 nan 0.000 0.572 79 D N -2.160 118.275 120.400 0.059 0.000 3.070 79 D HA -0.194 4.446 4.640 -0.000 0.000 0.210 79 D C -0.019 176.322 176.300 0.069 0.000 1.103 79 D CA 1.451 55.481 54.000 0.049 0.000 0.980 79 D CB -0.829 39.998 40.800 0.045 0.000 1.100 79 D HN 0.591 nan 8.370 nan 0.000 0.423 80 K N 0.319 120.789 120.400 0.117 0.000 2.468 80 K HA 0.382 4.702 4.320 -0.000 0.000 0.252 80 K C -2.693 173.992 176.600 0.142 0.000 0.932 80 K CA -1.483 54.873 56.287 0.115 0.000 0.794 80 K CB 3.142 35.716 32.500 0.125 0.000 1.241 80 K HN -0.214 nan 8.250 nan 0.000 0.428 81 P HA 0.048 nan 4.420 nan 0.000 0.276 81 P C -0.700 176.665 177.300 0.109 0.000 1.243 81 P CA -0.282 62.872 63.100 0.089 0.000 0.768 81 P CB 0.547 32.274 31.700 0.044 0.000 0.856 82 M N 2.435 122.118 119.600 0.139 0.000 2.235 82 M HA 0.460 4.940 4.480 -0.000 0.000 0.351 82 M C 0.092 176.419 176.300 0.046 0.000 1.178 82 M CA -0.326 55.031 55.300 0.094 0.000 1.143 82 M CB 1.431 34.080 32.600 0.081 0.000 1.530 82 M HN 0.158 nan 8.290 nan 0.000 0.461 83 R N 3.452 123.955 120.500 0.006 0.000 2.294 83 R HA 0.723 5.063 4.340 -0.000 0.000 0.319 83 R C -1.668 174.600 176.300 -0.054 0.000 0.984 83 R CA -0.404 55.690 56.100 -0.011 0.000 0.861 83 R CB 0.970 31.270 30.300 0.001 0.000 1.104 83 R HN 0.936 nan 8.270 nan 0.000 0.451 84 I N 3.810 124.348 120.570 -0.054 0.000 2.509 84 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 84 I C -0.505 175.552 176.117 -0.100 0.000 1.020 84 I CA -0.862 60.379 61.300 -0.098 0.000 1.088 84 I CB 2.213 40.148 38.000 -0.108 0.000 1.267 84 I HN 0.601 nan 8.210 nan 0.000 0.430 85 Q N 3.510 123.266 119.800 -0.073 0.000 2.553 85 Q HA 0.499 4.839 4.340 -0.000 0.000 0.293 85 Q C -1.654 174.304 176.000 -0.070 0.000 1.038 85 Q CA -0.984 54.771 55.803 -0.080 0.000 0.777 85 Q CB 2.528 31.298 28.738 0.053 0.000 1.487 85 Q HN 0.342 nan 8.270 nan 0.000 0.426 86 Y N 0.604 120.924 120.300 0.034 0.000 2.314 86 Y HA 0.398 4.948 4.550 -0.000 0.000 0.334 86 Y C 0.594 176.535 175.900 0.068 0.000 1.266 86 Y CA -0.290 57.835 58.100 0.042 0.000 1.391 86 Y CB 0.559 39.031 38.460 0.021 0.000 1.306 86 Y HN 0.672 nan 8.280 nan 0.000 0.558 87 A N 2.688 125.684 122.820 0.293 0.000 2.445 87 A HA 0.152 4.472 4.320 -0.000 0.000 0.242 87 A C 1.147 178.822 177.584 0.151 0.000 1.075 87 A CA -0.463 51.721 52.037 0.244 0.000 0.777 87 A CB 0.331 19.528 19.000 0.328 0.000 1.013 87 A HN 0.924 nan 8.150 nan 0.000 0.493 88 K N 0.279 120.726 120.400 0.079 0.000 2.155 88 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 88 K C 0.148 176.774 176.600 0.042 0.000 1.052 88 K CA 1.239 57.548 56.287 0.037 0.000 0.948 88 K CB -0.055 32.440 32.500 -0.009 0.000 0.728 88 K HN 0.682 nan 8.250 nan 0.000 0.448 89 T N 0.839 115.429 114.554 0.059 0.000 2.907 89 T HA 0.166 4.516 4.350 -0.000 0.000 0.292 89 T C -1.060 173.672 174.700 0.053 0.000 1.043 89 T CA -0.832 61.291 62.100 0.038 0.000 1.003 89 T CB 2.036 70.912 68.868 0.013 0.000 1.084 89 T HN -0.077 nan 8.240 nan 0.000 0.483 90 D N 1.743 122.165 120.400 0.038 0.000 2.443 90 D HA 0.189 4.828 4.640 -0.000 0.000 0.239 90 D C 0.216 176.520 176.300 0.007 0.000 1.136 90 D CA 0.523 54.548 54.000 0.042 0.000 0.879 90 D CB 0.603 41.419 40.800 0.027 0.000 1.195 90 D HN 0.284 nan 8.370 nan 0.000 0.443 91 S N 1.395 117.099 115.700 0.006 0.000 2.585 91 S HA 0.006 4.476 4.470 -0.000 0.000 0.273 91 S C 0.968 175.534 174.600 -0.057 0.000 1.339 91 S CA -0.786 57.385 58.200 -0.048 0.000 1.028 91 S CB 0.877 64.056 63.200 -0.036 0.000 0.906 91 S HN 0.338 nan 8.310 nan 0.000 0.528 92 D N 1.683 122.039 120.400 -0.073 0.000 2.133 92 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 92 D C 1.849 178.116 176.300 -0.056 0.000 0.997 92 D CA 1.364 55.328 54.000 -0.061 0.000 0.840 92 D CB -0.446 40.317 40.800 -0.062 0.000 0.947 92 D HN 0.651 nan 8.370 nan 0.000 0.452 93 I N -1.606 118.929 120.570 -0.059 0.000 2.454 93 I HA -0.153 4.017 4.170 -0.000 0.000 0.254 93 I C 1.953 178.023 176.117 -0.077 0.000 1.156 93 I CA 1.045 62.310 61.300 -0.058 0.000 1.433 93 I CB -0.336 37.634 38.000 -0.050 0.000 1.082 93 I HN -0.083 nan 8.210 nan 0.000 0.432 94 I N 1.490 122.002 120.570 -0.096 0.000 2.400 94 I HA -0.018 4.152 4.170 -0.000 0.000 0.248 94 I C 2.745 178.797 176.117 -0.109 0.000 1.109 94 I CA 1.362 62.566 61.300 -0.159 0.000 1.425 94 I CB -1.329 36.552 38.000 -0.199 0.000 1.094 94 I HN 0.364 nan 8.210 nan 0.000 0.425 95 A N 0.999 123.780 122.820 -0.065 0.000 1.898 95 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 95 A C 2.178 179.740 177.584 -0.038 0.000 1.181 95 A CA 1.265 53.278 52.037 -0.040 0.000 0.620 95 A CB -0.418 18.565 19.000 -0.029 0.000 0.819 95 A HN 0.335 nan 8.150 nan 0.000 0.442 96 K N -1.055 119.320 120.400 -0.041 0.000 2.486 96 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 96 K C 0.518 177.097 176.600 -0.034 0.000 1.033 96 K CA -0.152 56.115 56.287 -0.033 0.000 1.004 96 K CB -0.163 32.318 32.500 -0.032 0.000 0.798 96 K HN 0.512 nan 8.250 nan 0.000 0.495 97 M N 1.996 121.568 119.600 -0.046 0.000 2.248 97 M HA -0.023 4.457 4.480 -0.000 0.000 0.345 97 M C -0.060 176.222 176.300 -0.029 0.000 1.243 97 M CA 0.459 55.733 55.300 -0.044 0.000 1.090 97 M CB 0.525 33.084 32.600 -0.069 0.000 1.683 97 M HN -0.058 nan 8.290 nan 0.000 0.450 98 K N 0.000 120.388 120.400 -0.021 0.000 2.780 98 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 98 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 98 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543