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 2wdm_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 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 R N 0.130 120.516 120.500 -0.190 0.000 2.855 2 R HA 0.737 5.077 4.340 0.000 0.000 0.266 2 R C -0.658 175.302 176.300 -0.567 0.000 1.034 2 R CA -1.109 54.747 56.100 -0.407 0.000 0.944 2 R CB 2.968 32.913 30.300 -0.592 0.000 1.219 2 R HN 0.645 nan 8.270 nan 0.000 0.474 3 R N 1.847 122.032 120.500 -0.525 0.000 2.198 3 R HA 0.282 4.622 4.340 0.000 0.000 0.339 3 R C -1.397 174.671 176.300 -0.388 0.000 1.020 3 R CA -0.151 55.739 56.100 -0.350 0.000 0.864 3 R CB 0.403 30.610 30.300 -0.155 0.000 1.105 3 R HN 0.475 nan 8.270 nan 0.000 0.463 4 Y N 1.639 121.923 120.300 -0.025 0.000 2.409 4 Y HA 0.277 4.827 4.550 0.000 0.000 0.343 4 Y C -0.307 175.550 175.900 -0.071 0.000 0.973 4 Y CA -1.103 56.980 58.100 -0.028 0.000 1.064 4 Y CB 2.138 40.574 38.460 -0.040 0.000 1.207 4 Y HN 0.484 nan 8.280 nan 0.000 0.452 5 E N 2.299 122.594 120.200 0.158 0.000 2.055 5 E HA 0.367 4.717 4.350 0.000 0.000 0.274 5 E C -1.095 175.533 176.600 0.047 0.000 0.949 5 E CA -0.530 55.897 56.400 0.043 0.000 0.775 5 E CB 1.179 31.124 29.700 0.407 0.000 1.097 5 E HN 0.332 nan 8.360 nan 0.000 0.404 6 V N 4.315 124.186 119.914 -0.071 0.000 2.313 6 V HA 0.056 4.176 4.120 0.000 0.000 0.252 6 V C 0.173 176.312 176.094 0.074 0.000 1.112 6 V CA -0.482 61.805 62.300 -0.021 0.000 0.984 6 V CB -0.669 31.097 31.823 -0.095 0.000 1.157 6 V HN 0.593 nan 8.190 nan 0.000 0.493 7 N N 5.282 124.051 118.700 0.115 0.000 2.497 7 N HA 0.522 5.262 4.740 0.000 0.000 0.268 7 N C -0.762 174.764 175.510 0.027 0.000 1.171 7 N CA -0.232 52.897 53.050 0.132 0.000 0.948 7 N CB 1.078 39.630 38.487 0.109 0.000 1.069 7 N HN 0.521 nan 8.380 nan 0.000 0.460 8 I N 2.187 122.770 120.570 0.021 0.000 2.548 8 I HA 0.241 4.411 4.170 0.000 0.000 0.287 8 I C -0.676 175.377 176.117 -0.108 0.000 1.103 8 I CA -0.868 60.416 61.300 -0.027 0.000 1.049 8 I CB 1.952 39.986 38.000 0.056 0.000 1.232 8 I HN 0.141 nan 8.210 nan 0.000 0.429 9 V N 6.562 126.362 119.914 -0.191 0.000 2.630 9 V HA 0.529 4.649 4.120 0.000 0.000 0.305 9 V C -0.092 175.981 176.094 -0.034 0.000 1.046 9 V CA -0.484 61.673 62.300 -0.238 0.000 0.934 9 V CB 2.020 33.590 31.823 -0.421 0.000 1.003 9 V HN 0.397 nan 8.190 nan 0.000 0.451 10 L N 2.158 123.430 121.223 0.081 0.000 2.211 10 L HA 0.541 4.881 4.340 0.000 0.000 0.259 10 L C 0.260 177.202 176.870 0.120 0.000 1.031 10 L CA -0.634 54.276 54.840 0.115 0.000 0.877 10 L CB 1.013 43.179 42.059 0.179 0.000 1.457 10 L HN 0.573 nan 8.230 nan 0.000 0.466 11 N N 2.572 121.322 118.700 0.084 0.000 2.401 11 N HA 0.149 4.889 4.740 0.000 0.000 0.255 11 N C -1.961 173.587 175.510 0.064 0.000 1.110 11 N CA -1.290 51.798 53.050 0.065 0.000 0.949 11 N CB 1.397 39.904 38.487 0.034 0.000 1.110 11 N HN 0.313 nan 8.380 nan 0.000 0.490 12 P HA -0.034 nan 4.420 nan 0.000 0.236 12 P C -0.392 176.922 177.300 0.023 0.000 1.172 12 P CA 0.696 63.847 63.100 0.086 0.000 0.759 12 P CB 0.280 32.050 31.700 0.117 0.000 0.843 13 N N 0.137 118.842 118.700 0.010 0.000 2.458 13 N HA 0.209 4.949 4.740 0.000 0.000 0.274 13 N C 0.153 175.650 175.510 -0.022 0.000 1.242 13 N CA -0.054 52.994 53.050 -0.004 0.000 0.904 13 N CB 0.735 39.226 38.487 0.007 0.000 1.206 13 N HN 0.264 nan 8.380 nan 0.000 0.510 14 L N 0.445 121.638 121.223 -0.050 0.000 2.334 14 L HA 0.366 4.706 4.340 0.000 0.000 0.270 14 L C 0.331 177.154 176.870 -0.077 0.000 1.018 14 L CA -1.078 53.725 54.840 -0.061 0.000 0.811 14 L CB 1.179 43.193 42.059 -0.076 0.000 1.271 14 L HN 0.113 nan 8.230 nan 0.000 0.443 15 D N -0.491 119.873 120.400 -0.060 0.000 2.387 15 D HA 0.084 4.724 4.640 0.000 0.000 0.251 15 D C 0.687 176.944 176.300 -0.073 0.000 1.141 15 D CA -0.594 53.373 54.000 -0.056 0.000 0.987 15 D CB 0.650 41.430 40.800 -0.034 0.000 1.116 15 D HN 0.348 nan 8.370 nan 0.000 0.491 16 Q N 0.850 120.614 119.800 -0.061 0.000 2.133 16 Q HA -0.187 4.153 4.340 0.000 0.000 0.208 16 Q C 1.968 177.940 176.000 -0.046 0.000 0.991 16 Q CA 1.781 57.548 55.803 -0.060 0.000 0.867 16 Q CB -1.019 27.699 28.738 -0.034 0.000 0.911 16 Q HN 0.560 nan 8.270 nan 0.000 0.417 17 S N 1.441 117.122 115.700 -0.031 0.000 2.335 17 S HA -0.153 4.317 4.470 0.000 0.000 0.216 17 S C 2.033 176.621 174.600 -0.020 0.000 1.032 17 S CA 1.052 59.241 58.200 -0.018 0.000 1.000 17 S CB -0.352 62.841 63.200 -0.012 0.000 0.928 17 S HN 0.385 nan 8.310 nan 0.000 0.434 18 Q N 0.727 120.512 119.800 -0.024 0.000 2.082 18 Q HA -0.228 4.112 4.340 0.000 0.000 0.211 18 Q C 2.279 178.264 176.000 -0.025 0.000 1.002 18 Q CA 1.813 57.603 55.803 -0.021 0.000 0.868 18 Q CB -0.550 28.173 28.738 -0.025 0.000 0.931 18 Q HN 0.489 nan 8.270 nan 0.000 0.414 19 L N -0.093 121.097 121.223 -0.056 0.000 2.083 19 L HA -0.168 4.172 4.340 0.000 0.000 0.209 19 L C 2.170 179.030 176.870 -0.016 0.000 1.083 19 L CA 1.460 56.255 54.840 -0.075 0.000 0.752 19 L CB -0.300 41.634 42.059 -0.208 0.000 0.899 19 L HN 0.205 nan 8.230 nan 0.000 0.433 20 A N -0.417 122.396 122.820 -0.012 0.000 2.066 20 A HA -0.072 4.248 4.320 0.000 0.000 0.218 20 A C 2.080 179.680 177.584 0.028 0.000 1.157 20 A CA 0.897 52.946 52.037 0.020 0.000 0.670 20 A CB -0.410 18.598 19.000 0.013 0.000 0.804 20 A HN 0.423 nan 8.150 nan 0.000 0.453 21 L N -0.122 121.110 121.223 0.015 0.000 1.973 21 L HA -0.093 4.247 4.340 0.000 0.000 0.208 21 L C 2.417 179.303 176.870 0.027 0.000 1.073 21 L CA 1.633 56.484 54.840 0.017 0.000 0.746 21 L CB -1.546 40.518 42.059 0.008 0.000 0.891 21 L HN 0.384 nan 8.230 nan 0.000 0.433 22 E N 0.349 120.565 120.200 0.027 0.000 2.284 22 E HA -0.242 4.108 4.350 0.000 0.000 0.200 22 E C 2.053 178.688 176.600 0.057 0.000 1.008 22 E CA 1.058 57.479 56.400 0.036 0.000 0.829 22 E CB -0.089 29.635 29.700 0.039 0.000 0.744 22 E HN 0.474 nan 8.360 nan 0.000 0.491 23 K N 0.374 120.819 120.400 0.076 0.000 2.186 23 K HA -0.090 4.230 4.320 0.000 0.000 0.202 23 K C 2.124 178.775 176.600 0.084 0.000 1.052 23 K CA 0.990 57.345 56.287 0.114 0.000 0.965 23 K CB 0.045 32.628 32.500 0.139 0.000 0.746 23 K HN 0.239 nan 8.250 nan 0.000 0.457 24 E N 1.009 121.243 120.200 0.057 0.000 2.150 24 E HA -0.165 4.185 4.350 0.000 0.000 0.193 24 E C 1.780 178.396 176.600 0.028 0.000 0.985 24 E CA 0.795 57.220 56.400 0.042 0.000 0.814 24 E CB -0.040 29.679 29.700 0.032 0.000 0.752 24 E HN 0.058 nan 8.360 nan 0.000 0.466 25 I N 1.913 122.497 120.570 0.024 0.000 2.163 25 I HA -0.209 3.961 4.170 0.000 0.000 0.240 25 I C 2.606 178.720 176.117 -0.005 0.000 1.081 25 I CA 1.056 62.364 61.300 0.012 0.000 1.353 25 I CB -0.801 37.206 38.000 0.012 0.000 1.054 25 I HN 0.223 nan 8.210 nan 0.000 0.407 26 I N 0.385 120.947 120.570 -0.014 0.000 2.208 26 I HA -0.327 3.843 4.170 0.000 0.000 0.245 26 I C 2.607 178.655 176.117 -0.115 0.000 1.097 26 I CA 1.142 62.392 61.300 -0.083 0.000 1.363 26 I CB -0.463 37.481 38.000 -0.093 0.000 1.051 26 I HN 0.332 nan 8.210 nan 0.000 0.413 27 Q N 0.706 120.477 119.800 -0.047 0.000 2.084 27 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 27 Q C 2.308 178.296 176.000 -0.020 0.000 0.978 27 Q CA 1.509 57.293 55.803 -0.032 0.000 0.844 27 Q CB -0.417 28.339 28.738 0.030 0.000 0.898 27 Q HN 0.544 nan 8.270 nan 0.000 0.426 28 R N 0.459 120.959 120.500 -0.001 0.000 2.080 28 R HA -0.149 4.191 4.340 0.000 0.000 0.236 28 R C 2.373 178.696 176.300 0.039 0.000 1.137 28 R CA 1.383 57.492 56.100 0.016 0.000 0.943 28 R CB -0.625 29.686 30.300 0.019 0.000 0.846 28 R HN 0.268 nan 8.270 nan 0.000 0.431 29 A N 1.665 124.510 122.820 0.042 0.000 1.859 29 A HA -0.232 4.088 4.320 0.000 0.000 0.218 29 A C 2.267 179.944 177.584 0.154 0.000 1.209 29 A CA 1.792 53.900 52.037 0.117 0.000 0.639 29 A CB -1.013 17.976 19.000 -0.020 0.000 0.835 29 A HN 0.234 nan 8.150 nan 0.000 0.450 30 L N -1.011 120.207 121.223 -0.009 0.000 1.997 30 L HA -0.293 4.047 4.340 0.000 0.000 0.216 30 L C 2.733 179.631 176.870 0.047 0.000 1.074 30 L CA 2.270 57.096 54.840 -0.025 0.000 0.763 30 L CB -0.719 41.263 42.059 -0.129 0.000 0.890 30 L HN 0.658 nan 8.230 nan 0.000 0.434 31 E N 0.307 120.524 120.200 0.029 0.000 2.208 31 E HA -0.176 4.174 4.350 0.000 0.000 0.193 31 E C 1.791 178.406 176.600 0.025 0.000 0.988 31 E CA 0.939 57.354 56.400 0.025 0.000 0.828 31 E CB 0.027 29.733 29.700 0.011 0.000 0.763 31 E HN 0.568 nan 8.360 nan 0.000 0.478 32 N N -1.013 117.715 118.700 0.047 0.000 2.354 32 N HA -0.102 4.638 4.740 0.000 0.000 0.179 32 N C 0.198 175.609 175.510 -0.165 0.000 1.021 32 N CA 0.463 53.485 53.050 -0.047 0.000 0.887 32 N CB 0.164 38.627 38.487 -0.040 0.000 0.974 32 N HN 0.166 nan 8.380 nan 0.000 0.437 33 Y N 0.210 120.489 120.300 -0.035 0.000 2.708 33 Y HA 0.295 4.845 4.550 0.000 0.000 0.287 33 Y C 0.999 176.887 175.900 -0.020 0.000 1.145 33 Y CA -0.642 57.440 58.100 -0.031 0.000 1.249 33 Y CB 0.420 38.854 38.460 -0.043 0.000 1.152 33 Y HN -0.065 nan 8.280 nan 0.000 0.532 34 G N 1.211 110.048 108.800 0.063 0.000 2.359 34 G HA2 -0.065 3.895 3.960 0.000 0.000 0.298 34 G HA3 -0.065 3.895 3.960 0.000 0.000 0.298 34 G C -0.096 174.837 174.900 0.055 0.000 1.030 34 G CA 0.269 45.395 45.100 0.043 0.000 1.149 34 G HN 0.677 nan 8.290 nan 0.000 0.512 35 A N 1.417 124.266 122.820 0.048 0.000 2.323 35 A HA 0.765 5.085 4.320 0.000 0.000 0.305 35 A C 0.568 178.160 177.584 0.014 0.000 1.275 35 A CA -0.404 51.653 52.037 0.034 0.000 0.804 35 A CB 0.776 19.789 19.000 0.022 0.000 1.152 35 A HN 0.758 nan 8.150 nan 0.000 0.487 36 R N 2.389 122.897 120.500 0.013 0.000 2.582 36 R HA 0.534 4.874 4.340 0.000 0.000 0.271 36 R C -1.140 175.163 176.300 0.004 0.000 1.078 36 R CA 0.086 56.192 56.100 0.009 0.000 1.127 36 R CB 0.802 31.106 30.300 0.006 0.000 1.038 36 R HN 0.393 nan 8.270 nan 0.000 0.500 37 V N 3.464 123.384 119.914 0.010 0.000 2.667 37 V HA 0.258 4.378 4.120 0.000 0.000 0.308 37 V C 0.671 176.765 176.094 0.000 0.000 1.048 37 V CA -0.733 61.573 62.300 0.010 0.000 0.928 37 V CB 1.805 33.659 31.823 0.051 0.000 1.004 37 V HN 0.835 nan 8.190 nan 0.000 0.444 38 E N 2.315 122.499 120.200 -0.027 0.000 3.286 38 E HA 0.278 4.628 4.350 0.000 0.000 0.370 38 E C 0.299 176.889 176.600 -0.017 0.000 0.516 38 E CA -0.161 56.224 56.400 -0.025 0.000 1.885 38 E CB 0.176 29.849 29.700 -0.045 0.000 2.150 38 E HN 0.576 nan 8.360 nan 0.000 0.509 39 K N 0.304 120.680 120.400 -0.039 0.000 2.829 39 K HA 0.382 4.702 4.320 0.000 0.000 0.302 39 K C -0.182 176.389 176.600 -0.047 0.000 1.028 39 K CA -0.289 56.012 56.287 0.024 0.000 1.054 39 K CB 0.470 33.101 32.500 0.219 0.000 1.279 39 K HN 0.096 nan 8.250 nan 0.000 0.485 40 V N 1.486 121.412 119.914 0.020 0.000 5.398 40 V HA -0.014 4.106 4.120 0.000 0.000 0.252 40 V C -2.093 173.995 176.094 -0.010 0.000 0.991 40 V CA -0.362 61.859 62.300 -0.131 0.000 1.505 40 V CB 0.366 32.062 31.823 -0.212 0.000 0.306 40 V HN 0.670 nan 8.190 nan 0.000 0.442 41 E N 4.004 124.326 120.200 0.203 0.000 2.046 41 E HA 0.266 4.616 4.350 0.000 0.000 0.279 41 E C 0.095 176.712 176.600 0.028 0.000 0.989 41 E CA -0.244 56.230 56.400 0.123 0.000 0.798 41 E CB 1.630 31.413 29.700 0.139 0.000 1.086 41 E HN 0.698 nan 8.360 nan 0.000 0.399 42 E N 4.358 124.527 120.200 -0.052 0.000 2.515 42 E HA -0.023 4.327 4.350 0.000 0.000 0.315 42 E C 0.480 176.991 176.600 -0.149 0.000 1.523 42 E CA -0.265 56.072 56.400 -0.106 0.000 1.704 42 E CB -0.095 29.564 29.700 -0.067 0.000 1.395 42 E HN 0.500 nan 8.360 nan 0.000 0.490 43 L N 1.482 122.639 121.223 -0.109 0.000 2.256 43 L HA -0.248 4.092 4.340 0.000 0.000 0.218 43 L C 1.416 178.146 176.870 -0.233 0.000 1.089 43 L CA 2.029 56.785 54.840 -0.140 0.000 0.777 43 L CB -1.493 40.502 42.059 -0.107 0.000 0.890 43 L HN 0.656 nan 8.230 nan 0.000 0.439 44 G N -1.475 107.058 108.800 -0.445 0.000 2.693 44 G HA2 -0.247 3.713 3.960 0.000 0.000 0.226 44 G HA3 -0.247 3.713 3.960 0.000 0.000 0.226 44 G C -0.550 174.107 174.900 -0.405 0.000 1.354 44 G CA -0.316 44.368 45.100 -0.693 0.000 0.873 44 G HN 0.314 nan 8.290 nan 0.000 0.562 45 L N 1.119 122.376 121.223 0.057 0.000 2.597 45 L HA 0.605 4.945 4.340 0.000 0.000 0.271 45 L C 0.839 177.680 176.870 -0.049 0.000 1.157 45 L CA 0.527 55.474 54.840 0.178 0.000 0.928 45 L CB -0.504 41.730 42.059 0.293 0.000 1.216 45 L HN 0.615 nan 8.230 nan 0.000 0.481 46 R N 4.484 124.870 120.500 -0.191 0.000 2.686 46 R HA 0.508 4.848 4.340 0.000 0.000 0.283 46 R C -0.231 175.929 176.300 -0.234 0.000 0.978 46 R CA -1.075 54.850 56.100 -0.293 0.000 0.897 46 R CB 1.876 31.847 30.300 -0.550 0.000 1.192 46 R HN 0.617 nan 8.270 nan 0.000 0.457 47 R N 1.140 121.544 120.500 -0.160 0.000 2.905 47 R HA 0.188 4.528 4.340 0.000 0.000 0.273 47 R C 0.062 176.288 176.300 -0.124 0.000 1.033 47 R CA 0.301 56.339 56.100 -0.103 0.000 1.182 47 R CB 0.377 30.632 30.300 -0.075 0.000 1.097 47 R HN 0.338 nan 8.270 nan 0.000 0.504 48 L N -0.448 120.727 121.223 -0.081 0.000 2.260 48 L HA 0.417 4.757 4.340 0.000 0.000 0.265 48 L C 0.847 177.658 176.870 -0.098 0.000 1.015 48 L CA -0.544 54.232 54.840 -0.106 0.000 0.826 48 L CB 1.660 43.638 42.059 -0.136 0.000 1.373 48 L HN 0.716 nan 8.230 nan 0.000 0.450 49 A N -0.169 122.561 122.820 -0.149 0.000 1.984 49 A HA 0.130 4.450 4.320 0.000 0.000 0.214 49 A C -0.067 177.567 177.584 0.084 0.000 1.173 49 A CA 0.889 52.915 52.037 -0.019 0.000 0.673 49 A CB 0.043 19.077 19.000 0.057 0.000 0.830 49 A HN 0.634 nan 8.150 nan 0.000 0.453 50 Y N -2.631 117.691 120.300 0.038 0.000 2.544 50 Y HA 0.669 5.219 4.550 0.000 0.000 0.342 50 Y C -3.174 172.751 175.900 0.041 0.000 1.062 50 Y CA -3.427 54.693 58.100 0.033 0.000 1.023 50 Y CB 0.560 39.037 38.460 0.029 0.000 1.308 50 Y HN -0.099 nan 8.280 nan 0.000 0.457 51 P HA 0.139 nan 4.420 nan 0.000 0.268 51 P C -0.680 176.717 177.300 0.162 0.000 1.204 51 P CA 0.267 63.432 63.100 0.109 0.000 0.768 51 P CB 1.344 33.104 31.700 0.099 0.000 0.842 52 I N 2.281 122.901 120.570 0.083 0.000 2.382 52 I HA 0.241 4.411 4.170 0.000 0.000 0.286 52 I C 0.923 177.084 176.117 0.073 0.000 1.002 52 I CA -0.645 60.714 61.300 0.098 0.000 1.135 52 I CB 0.504 38.533 38.000 0.048 0.000 1.288 52 I HN 0.661 nan 8.210 nan 0.000 0.448 53 A N 6.349 129.212 122.820 0.073 0.000 2.822 53 A HA -0.252 4.068 4.320 0.000 0.000 0.287 53 A C 1.277 178.890 177.584 0.047 0.000 1.479 53 A CA 1.433 53.501 52.037 0.051 0.000 0.779 53 A CB -1.395 17.630 19.000 0.041 0.000 1.022 53 A HN 0.824 nan 8.150 nan 0.000 0.532 54 K N -1.932 118.501 120.400 0.055 0.000 3.695 54 K HA -0.215 4.105 4.320 0.000 0.000 0.416 54 K C 0.039 176.666 176.600 0.046 0.000 0.459 54 K CA 1.691 58.007 56.287 0.048 0.000 1.825 54 K CB -1.836 30.686 32.500 0.036 0.000 0.891 54 K HN 1.001 nan 8.250 nan 0.000 0.469 55 D N 3.478 123.904 120.400 0.043 0.000 2.383 55 D HA 0.085 4.725 4.640 0.000 0.000 0.252 55 D C -1.654 174.669 176.300 0.039 0.000 1.166 55 D CA -1.298 52.726 54.000 0.040 0.000 0.879 55 D CB 1.024 41.849 40.800 0.041 0.000 1.164 55 D HN 0.065 nan 8.370 nan 0.000 0.462 56 P HA 0.046 nan 4.420 nan 0.000 0.258 56 P C -0.445 176.860 177.300 0.009 0.000 1.403 56 P CA 0.339 63.449 63.100 0.017 0.000 0.826 56 P CB 0.441 32.151 31.700 0.017 0.000 1.414 57 Q N -1.314 118.506 119.800 0.033 0.000 2.707 57 Q HA 0.733 5.073 4.340 0.000 0.000 0.307 57 Q C -0.756 175.320 176.000 0.127 0.000 0.934 57 Q CA -1.014 54.821 55.803 0.054 0.000 0.753 57 Q CB 2.275 31.039 28.738 0.043 0.000 1.478 57 Q HN 0.062 nan 8.270 nan 0.000 0.458 58 G N 0.073 109.001 108.800 0.214 0.000 2.691 58 G HA2 0.323 4.283 3.960 0.000 0.000 0.298 58 G HA3 0.323 4.283 3.960 0.000 0.000 0.298 58 G C -2.451 172.744 174.900 0.491 0.000 1.471 58 G CA -0.552 44.745 45.100 0.329 0.000 0.912 58 G HN 0.359 nan 8.290 nan 0.000 0.553 59 Y N 1.669 122.123 120.300 0.257 0.000 2.436 59 Y HA 0.616 5.166 4.550 0.000 0.000 0.343 59 Y C -0.477 175.648 175.900 0.374 0.000 1.008 59 Y CA -0.769 57.489 58.100 0.263 0.000 1.241 59 Y CB 0.323 38.863 38.460 0.134 0.000 1.153 59 Y HN 0.308 nan 8.280 nan 0.000 0.521 60 F N 5.681 125.456 119.950 -0.292 0.000 2.399 60 F HA 0.532 5.059 4.527 0.000 0.000 0.334 60 F C -0.914 174.756 175.800 -0.216 0.000 1.097 60 F CA -1.148 56.744 58.000 -0.179 0.000 1.076 60 F CB 1.030 39.947 39.000 -0.139 0.000 1.162 60 F HN 0.202 nan 8.300 nan 0.000 0.495 61 L N 2.895 124.164 121.223 0.077 0.000 2.476 61 L HA 0.323 4.663 4.340 0.000 0.000 0.269 61 L C -0.986 175.982 176.870 0.162 0.000 0.965 61 L CA -0.386 54.486 54.840 0.054 0.000 0.845 61 L CB 1.443 43.583 42.059 0.134 0.000 1.259 61 L HN 0.625 nan 8.230 nan 0.000 0.403 62 W N 3.500 124.718 121.300 -0.136 0.000 2.390 62 W HA 0.557 5.217 4.660 0.000 0.000 0.362 62 W C -0.880 175.559 176.519 -0.134 0.000 1.206 62 W CA -0.443 56.873 57.345 -0.048 0.000 1.355 62 W CB 1.023 30.457 29.460 -0.043 0.000 1.278 62 W HN 0.399 nan 8.180 nan 0.000 0.653 63 Y N 2.230 122.065 120.300 -0.775 0.000 3.095 63 Y HA 0.055 4.605 4.550 0.000 0.000 0.230 63 Y C 0.088 175.496 175.900 -0.820 0.000 0.855 63 Y CA -0.873 56.867 58.100 -0.600 0.000 1.133 63 Y CB -0.308 37.982 38.460 -0.283 0.000 1.205 63 Y HN 0.381 nan 8.280 nan 0.000 0.609 64 Q N 2.539 121.550 119.800 -1.316 0.000 2.520 64 Q HA 0.262 4.602 4.340 0.000 0.000 0.320 64 Q C -0.216 175.604 176.000 -0.300 0.000 1.104 64 Q CA 0.427 55.757 55.803 -0.788 0.000 1.062 64 Q CB 0.381 28.691 28.738 -0.714 0.000 1.005 64 Q HN 0.395 nan 8.270 nan 0.000 0.390 65 V N 0.599 120.420 119.914 -0.156 0.000 3.158 65 V HA 0.707 4.827 4.120 0.000 0.000 0.311 65 V C -0.944 175.134 176.094 -0.026 0.000 1.181 65 V CA -1.014 61.250 62.300 -0.061 0.000 1.054 65 V CB 2.002 33.805 31.823 -0.033 0.000 1.085 65 V HN 0.825 nan 8.190 nan 0.000 0.446 66 E N 1.801 121.993 120.200 -0.012 0.000 2.277 66 E HA 0.849 5.199 4.350 0.000 0.000 0.266 66 E C -0.976 175.644 176.600 0.033 0.000 0.901 66 E CA -0.897 55.489 56.400 -0.024 0.000 0.782 66 E CB 2.277 31.955 29.700 -0.037 0.000 1.228 66 E HN 1.054 nan 8.360 nan 0.000 0.424 67 M N 0.664 120.294 119.600 0.051 0.000 3.122 67 M HA 0.347 4.827 4.480 0.000 0.000 0.267 67 M C -2.970 173.404 176.300 0.123 0.000 0.971 67 M CA -1.513 53.847 55.300 0.099 0.000 0.788 67 M CB 1.941 34.628 32.600 0.145 0.000 1.611 67 M HN 0.110 nan 8.290 nan 0.000 0.560 68 P HA 0.082 nan 4.420 nan 0.000 0.275 68 P C 0.282 177.673 177.300 0.150 0.000 1.276 68 P CA 0.279 63.438 63.100 0.099 0.000 0.782 68 P CB 0.605 32.344 31.700 0.066 0.000 0.851 69 E N 5.981 126.293 120.200 0.187 0.000 2.242 69 E HA -0.359 3.991 4.350 0.000 0.000 0.247 69 E C 1.041 177.711 176.600 0.117 0.000 1.056 69 E CA 2.344 58.885 56.400 0.235 0.000 0.999 69 E CB -1.839 27.965 29.700 0.174 0.000 0.891 69 E HN 0.579 nan 8.360 nan 0.000 0.512 70 D N 1.824 122.271 120.400 0.079 0.000 2.723 70 D HA -0.307 4.333 4.640 0.000 0.000 0.208 70 D C 1.674 178.000 176.300 0.043 0.000 1.050 70 D CA 2.156 56.185 54.000 0.049 0.000 0.893 70 D CB -1.054 39.772 40.800 0.044 0.000 1.062 70 D HN 0.302 nan 8.370 nan 0.000 0.478 71 R N 0.530 121.074 120.500 0.073 0.000 2.500 71 R HA 0.081 4.421 4.340 0.000 0.000 0.212 71 R C 1.805 178.140 176.300 0.060 0.000 1.330 71 R CA -0.098 56.075 56.100 0.120 0.000 1.262 71 R CB -0.252 30.163 30.300 0.192 0.000 0.998 71 R HN 0.260 nan 8.270 nan 0.000 0.484 72 V N 0.439 120.326 119.914 -0.046 0.000 2.331 72 V HA -0.171 3.949 4.120 0.000 0.000 0.242 72 V C 1.631 177.594 176.094 -0.219 0.000 1.034 72 V CA 1.505 63.687 62.300 -0.197 0.000 1.027 72 V CB -0.046 31.547 31.823 -0.383 0.000 0.667 72 V HN 0.415 nan 8.190 nan 0.000 0.457 73 N N 0.378 118.986 118.700 -0.153 0.000 2.223 73 N HA -0.165 4.576 4.740 0.000 0.000 0.185 73 N C 1.498 176.925 175.510 -0.138 0.000 1.016 73 N CA 1.790 54.758 53.050 -0.136 0.000 0.863 73 N CB -0.375 38.062 38.487 -0.083 0.000 0.983 73 N HN 0.596 nan 8.380 nan 0.000 0.429 74 D N 1.503 121.847 120.400 -0.094 0.000 2.084 74 D HA -0.144 4.496 4.640 0.000 0.000 0.194 74 D C 2.160 178.224 176.300 -0.393 0.000 0.990 74 D CA 0.512 54.482 54.000 -0.050 0.000 0.826 74 D CB -0.260 40.698 40.800 0.264 0.000 0.971 74 D HN 0.193 nan 8.370 nan 0.000 0.453 75 L N 0.942 121.679 121.223 -0.810 0.000 2.013 75 L HA -0.245 4.095 4.340 0.000 0.000 0.212 75 L C 2.459 178.996 176.870 -0.557 0.000 1.073 75 L CA 1.876 56.003 54.840 -1.188 0.000 0.753 75 L CB -0.288 41.264 42.059 -0.846 0.000 0.890 75 L HN -0.049 nan 8.230 nan 0.000 0.432 76 A N 0.078 122.680 122.820 -0.363 0.000 1.873 76 A HA -0.332 3.988 4.320 0.000 0.000 0.218 76 A C 2.444 179.917 177.584 -0.187 0.000 1.193 76 A CA 2.290 54.184 52.037 -0.239 0.000 0.629 76 A CB -0.851 18.035 19.000 -0.191 0.000 0.826 76 A HN 0.580 nan 8.150 nan 0.000 0.447 77 R N -0.518 119.884 120.500 -0.163 0.000 2.073 77 R HA -0.215 4.125 4.340 0.000 0.000 0.234 77 R C 2.196 178.434 176.300 -0.104 0.000 1.134 77 R CA 1.993 58.030 56.100 -0.105 0.000 0.952 77 R CB -0.344 29.914 30.300 -0.070 0.000 0.850 77 R HN 0.546 nan 8.270 nan 0.000 0.433 78 E N 0.857 120.971 120.200 -0.143 0.000 2.114 78 E HA -0.213 4.137 4.350 0.000 0.000 0.199 78 E C 1.981 178.521 176.600 -0.100 0.000 1.008 78 E CA 1.721 58.061 56.400 -0.100 0.000 0.810 78 E CB -0.406 29.208 29.700 -0.143 0.000 0.739 78 E HN 0.452 nan 8.360 nan 0.000 0.456 79 L N 0.110 121.241 121.223 -0.154 0.000 2.127 79 L HA -0.189 4.151 4.340 0.000 0.000 0.211 79 L C 2.434 179.259 176.870 -0.074 0.000 1.089 79 L CA 1.707 56.475 54.840 -0.120 0.000 0.757 79 L CB -0.491 41.479 42.059 -0.148 0.000 0.899 79 L HN 0.212 nan 8.230 nan 0.000 0.434 80 R N -0.148 120.310 120.500 -0.068 0.000 2.275 80 R HA 0.055 4.395 4.340 0.000 0.000 0.199 80 R C 2.012 178.295 176.300 -0.028 0.000 0.989 80 R CA 0.527 56.600 56.100 -0.044 0.000 1.016 80 R CB -0.268 30.006 30.300 -0.044 0.000 0.918 80 R HN 0.375 nan 8.270 nan 0.000 0.473 81 I N 1.441 121.995 120.570 -0.027 0.000 2.479 81 I HA -0.223 3.947 4.170 0.000 0.000 0.258 81 I C 0.684 176.796 176.117 -0.008 0.000 1.165 81 I CA 1.105 62.397 61.300 -0.013 0.000 1.422 81 I CB -0.336 37.660 38.000 -0.006 0.000 1.087 81 I HN -0.000 nan 8.210 nan 0.000 0.441 82 R N 1.687 122.181 120.500 -0.010 0.000 2.490 82 R HA 0.045 4.385 4.340 0.000 0.000 0.280 82 R C 0.575 176.874 176.300 -0.001 0.000 1.077 82 R CA -0.068 56.030 56.100 -0.004 0.000 1.065 82 R CB 0.265 30.563 30.300 -0.003 0.000 1.003 82 R HN 0.082 nan 8.270 nan 0.000 0.470 83 D N 1.320 121.722 120.400 0.003 0.000 2.085 83 D HA -0.096 4.544 4.640 0.000 0.000 0.199 83 D C 1.145 177.450 176.300 0.009 0.000 0.981 83 D CA 1.123 55.126 54.000 0.005 0.000 0.834 83 D CB -0.059 40.745 40.800 0.006 0.000 0.992 83 D HN 0.442 nan 8.370 nan 0.000 0.457 84 N N 0.607 119.314 118.700 0.011 0.000 2.334 84 N HA -0.090 4.650 4.740 0.000 0.000 0.187 84 N C 0.180 175.702 175.510 0.021 0.000 1.016 84 N CA 0.267 53.328 53.050 0.018 0.000 0.879 84 N CB 0.087 38.586 38.487 0.019 0.000 0.965 84 N HN 0.077 nan 8.380 nan 0.000 0.438 85 V N 2.565 122.485 119.914 0.012 0.000 2.364 85 V HA 0.071 4.191 4.120 0.000 0.000 0.252 85 V C 1.356 177.447 176.094 -0.005 0.000 1.075 85 V CA 0.169 62.471 62.300 0.003 0.000 1.033 85 V CB 0.167 31.984 31.823 -0.009 0.000 1.116 85 V HN 0.124 nan 8.190 nan 0.000 0.488 86 R N 3.175 123.671 120.500 -0.005 0.000 2.280 86 R HA 0.278 4.618 4.340 0.000 0.000 0.195 86 R C 0.366 176.652 176.300 -0.024 0.000 0.935 86 R CA 0.107 56.203 56.100 -0.006 0.000 1.033 86 R CB 0.390 30.694 30.300 0.008 0.000 0.964 86 R HN 0.415 nan 8.270 nan 0.000 0.489 87 R N -0.066 120.403 120.500 -0.051 0.000 2.604 87 R HA 0.361 4.701 4.340 0.000 0.000 0.261 87 R C -1.784 174.469 176.300 -0.079 0.000 1.080 87 R CA -0.547 55.513 56.100 -0.067 0.000 0.917 87 R CB 2.232 32.467 30.300 -0.108 0.000 1.252 87 R HN -0.164 nan 8.270 nan 0.000 0.456 88 V N 3.170 123.045 119.914 -0.064 0.000 2.808 88 V HA 0.596 4.716 4.120 0.000 0.000 0.308 88 V C -0.546 175.515 176.094 -0.054 0.000 1.099 88 V CA -0.709 61.551 62.300 -0.066 0.000 0.920 88 V CB 2.420 34.197 31.823 -0.077 0.000 1.014 88 V HN 0.793 nan 8.190 nan 0.000 0.425 89 M N 5.392 124.967 119.600 -0.042 0.000 2.167 89 M HA 0.482 4.962 4.480 0.000 0.000 0.218 89 M C -1.844 174.449 176.300 -0.012 0.000 0.968 89 M CA -0.194 55.093 55.300 -0.023 0.000 1.004 89 M CB 1.218 33.820 32.600 0.003 0.000 2.485 89 M HN 0.422 nan 8.290 nan 0.000 0.404 90 V N 3.893 123.772 119.914 -0.059 0.000 2.686 90 V HA 0.514 4.634 4.120 0.000 0.000 0.295 90 V C -0.035 176.040 176.094 -0.031 0.000 1.055 90 V CA -0.225 62.029 62.300 -0.077 0.000 1.050 90 V CB 1.392 33.090 31.823 -0.207 0.000 0.984 90 V HN 0.623 nan 8.190 nan 0.000 0.482 91 V N 3.681 123.632 119.914 0.063 0.000 3.078 91 V HA 0.446 4.566 4.120 0.000 0.000 0.311 91 V C -0.297 175.975 176.094 0.296 0.000 1.138 91 V CA -1.286 61.095 62.300 0.136 0.000 1.007 91 V CB 2.313 34.220 31.823 0.141 0.000 1.045 91 V HN 0.842 nan 8.190 nan 0.000 0.432 92 K N 1.177 121.750 120.400 0.288 0.000 2.249 92 K HA 0.468 4.788 4.320 0.000 0.000 0.280 92 K C -0.335 176.356 176.600 0.153 0.000 1.033 92 K CA 0.009 56.464 56.287 0.280 0.000 0.946 92 K CB 0.935 33.557 32.500 0.203 0.000 1.005 92 K HN 0.754 nan 8.250 nan 0.000 0.469 93 S N 3.882 119.638 115.700 0.093 0.000 2.410 93 S HA 0.199 4.669 4.470 0.000 0.000 0.304 93 S C -1.157 173.482 174.600 0.065 0.000 1.095 93 S CA -0.913 57.349 58.200 0.103 0.000 1.089 93 S CB 1.100 64.372 63.200 0.120 0.000 0.968 93 S HN 0.487 nan 8.310 nan 0.000 0.480 94 Q N 1.470 121.315 119.800 0.074 0.000 2.257 94 Q HA 0.444 4.784 4.340 0.000 0.000 0.262 94 Q C -0.506 175.537 176.000 0.072 0.000 0.997 94 Q CA -0.832 55.005 55.803 0.057 0.000 0.873 94 Q CB 0.765 29.531 28.738 0.046 0.000 1.312 94 Q HN 0.522 nan 8.270 nan 0.000 0.450 95 E N 2.058 122.297 120.200 0.065 0.000 2.452 95 E HA 0.065 4.415 4.350 0.000 0.000 0.261 95 E C -1.955 174.703 176.600 0.097 0.000 0.987 95 E CA -1.134 55.310 56.400 0.073 0.000 0.926 95 E CB -0.288 29.450 29.700 0.064 0.000 0.934 95 E HN 0.374 nan 8.360 nan 0.000 0.452 96 P HA -0.086 nan 4.420 nan 0.000 0.264 96 P C -1.145 176.245 177.300 0.149 0.000 1.183 96 P CA 0.380 63.539 63.100 0.098 0.000 0.763 96 P CB 0.244 31.972 31.700 0.047 0.000 0.807 97 F N 5.114 125.068 119.950 0.007 0.000 2.449 97 F HA 0.499 5.026 4.527 0.000 0.000 0.342 97 F C -1.213 174.588 175.800 0.002 0.000 1.127 97 F CA -1.094 56.910 58.000 0.006 0.000 0.975 97 F CB 0.653 39.657 39.000 0.008 0.000 1.146 97 F HN 0.024 nan 8.300 nan 0.000 0.444 98 L N 4.083 124.990 121.223 -0.526 0.000 2.323 98 L HA 0.992 5.332 4.340 0.000 0.000 0.265 98 L C -0.656 175.915 176.870 -0.499 0.000 1.012 98 L CA -1.733 52.868 54.840 -0.397 0.000 0.820 98 L CB 0.662 42.604 42.059 -0.195 0.000 1.334 98 L HN 0.619 nan 8.230 nan 0.000 0.427 99 A N 0.587 123.241 122.820 -0.277 0.000 2.312 99 A HA 0.663 4.983 4.320 0.000 0.000 0.328 99 A C -0.014 177.489 177.584 -0.135 0.000 1.158 99 A CA -0.440 51.478 52.037 -0.199 0.000 0.821 99 A CB -0.210 18.727 19.000 -0.104 0.000 1.170 99 A HN 0.983 nan 8.150 nan 0.000 0.490 100 N N -0.736 117.900 118.700 -0.107 0.000 2.648 100 N HA -0.128 4.612 4.740 0.000 0.000 0.265 100 N C 0.158 175.619 175.510 -0.082 0.000 1.100 100 N CA 0.042 53.047 53.050 -0.075 0.000 0.715 100 N CB -0.991 37.462 38.487 -0.057 0.000 0.881 100 N HN 1.101 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.765 122.820 -0.092 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 101 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486